I: pbuilder: network access will be disabled during build I: Current time: Fri Dec 12 21:17:18 +14 2025 I: pbuilder-time-stamp: 1765523838 I: Building the build Environment I: extracting base tarball [/var/cache/pbuilder/unstable-reproducible-base.tgz] I: copying local configuration W: --override-config is not set; not updating apt.conf Read the manpage for details. I: mounting /proc filesystem I: mounting /sys filesystem I: creating /{dev,run}/shm I: mounting /dev/pts filesystem I: redirecting /dev/ptmx to /dev/pts/ptmx I: policy-rc.d already exists I: using eatmydata during job I: Copying source file I: copying [nwchem_7.2.3-6.dsc] I: copying [./nwchem_7.2.3.orig.tar.bz2] I: copying [./nwchem_7.2.3-6.debian.tar.xz] I: Extracting source gpgv: Signature made Tue Nov 5 23:14:48 2024 gpgv: using RSA key 23C9A93E585819E9126D0A36573EF1E4BD5A01FA gpgv: issuer "dparsons@debian.org" gpgv: Can't check signature: No public key dpkg-source: warning: cannot verify inline signature for ./nwchem_7.2.3-6.dsc: no acceptable signature found dpkg-source: info: extracting nwchem in nwchem-7.2.3 dpkg-source: info: unpacking nwchem_7.2.3.orig.tar.bz2 dpkg-source: info: unpacking nwchem_7.2.3-6.debian.tar.xz dpkg-source: info: using patch list from debian/patches/series dpkg-source: info: applying 01_hardcode_basis-sets_location.patch dpkg-source: info: applying 02_makefile_flags.patch dpkg-source: info: applying peigs_defines.patch dpkg-source: info: applying 15_testsuite_print_output_on_failure.patch dpkg-source: info: applying ga_libs.patch dpkg-source: info: applying detect_mpi.patch dpkg-source: info: applying 32bit_overflow_n2_ccsd_2824153.patch I: using fakeroot in build. I: Installing the build-deps I: user script /srv/workspace/pbuilder/2988/tmp/hooks/D01_modify_environment starting debug: Running on ionos16-i386. I: Changing host+domainname to test build reproducibility I: Adding a custom variable just for the fun of it... I: Changing /bin/sh to bash '/bin/sh' -> '/bin/bash' lrwxrwxrwx 1 root root 9 Dec 12 07:18 /bin/sh -> /bin/bash I: Setting pbuilder2's login shell to /bin/bash I: Setting pbuilder2's GECOS to second user,second room,second work-phone,second home-phone,second other I: user script /srv/workspace/pbuilder/2988/tmp/hooks/D01_modify_environment finished I: user script /srv/workspace/pbuilder/2988/tmp/hooks/D02_print_environment starting I: set BASH=/bin/sh BASHOPTS=checkwinsize:cmdhist:complete_fullquote:extquote:force_fignore:globasciiranges:globskipdots:hostcomplete:interactive_comments:patsub_replacement:progcomp:promptvars:sourcepath BASH_ALIASES=() BASH_ARGC=() BASH_ARGV=() BASH_CMDS=() BASH_LINENO=([0]="12" [1]="0") BASH_LOADABLES_PATH=/usr/local/lib/bash:/usr/lib/bash:/opt/local/lib/bash:/usr/pkg/lib/bash:/opt/pkg/lib/bash:. BASH_SOURCE=([0]="/tmp/hooks/D02_print_environment" [1]="/tmp/hooks/D02_print_environment") BASH_VERSINFO=([0]="5" [1]="2" [2]="32" [3]="1" [4]="release" [5]="i686-pc-linux-gnu") BASH_VERSION='5.2.32(1)-release' BUILDDIR=/build/reproducible-path BUILDUSERGECOS='second user,second room,second work-phone,second home-phone,second other' BUILDUSERNAME=pbuilder2 BUILD_ARCH=i386 DEBIAN_FRONTEND=noninteractive DEB_BUILD_OPTIONS='buildinfo=+all reproducible=+all parallel=21 ' DIRSTACK=() DISTRIBUTION=unstable EUID=0 FUNCNAME=([0]="Echo" [1]="main") GROUPS=() HOME=/root HOSTNAME=i-capture-the-hostname HOSTTYPE=i686 HOST_ARCH=i386 IFS=' ' INVOCATION_ID=48b83c74cd4441a2958330687414470c LANG=C LANGUAGE=de_CH:de LC_ALL=C LD_LIBRARY_PATH=/usr/lib/libeatmydata LD_PRELOAD=libeatmydata.so MACHTYPE=i686-pc-linux-gnu MAIL=/var/mail/root OPTERR=1 OPTIND=1 OSTYPE=linux-gnu PATH=/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path PBCURRENTCOMMANDLINEOPERATION=build PBUILDER_OPERATION=build PBUILDER_PKGDATADIR=/usr/share/pbuilder PBUILDER_PKGLIBDIR=/usr/lib/pbuilder PBUILDER_SYSCONFDIR=/etc PIPESTATUS=([0]="0") POSIXLY_CORRECT=y PPID=2988 PS4='+ ' PWD=/ SHELL=/bin/bash SHELLOPTS=braceexpand:errexit:hashall:interactive-comments:posix SHLVL=3 SUDO_COMMAND='/usr/bin/timeout -k 24.1h 24h /usr/bin/ionice -c 3 /usr/bin/nice -n 11 /usr/bin/unshare --uts -- /usr/sbin/pbuilder --build --configfile /srv/reproducible-results/rbuild-debian/r-b-build.04WMJI4z/pbuilderrc_BxEj --distribution unstable --hookdir /etc/pbuilder/rebuild-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/unstable-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/r-b-build.04WMJI4z/b2 --logfile b2/build.log nwchem_7.2.3-6.dsc' SUDO_GID=112 SUDO_UID=107 SUDO_USER=jenkins TERM=unknown TZ=/usr/share/zoneinfo/Etc/GMT-14 UID=0 USER=root _='I: set' http_proxy=http://213.165.73.152:3128 I: uname -a Linux i-capture-the-hostname 6.1.0-26-amd64 #1 SMP PREEMPT_DYNAMIC Debian 6.1.112-1 (2024-09-30) x86_64 GNU/Linux I: ls -l /bin lrwxrwxrwx 1 root root 7 Aug 4 2024 /bin -> usr/bin I: user script /srv/workspace/pbuilder/2988/tmp/hooks/D02_print_environment finished -> Attempting to satisfy build-dependencies -> Creating pbuilder-satisfydepends-dummy package Package: pbuilder-satisfydepends-dummy Version: 0.invalid.0 Architecture: i386 Maintainer: Debian Pbuilder Team Description: Dummy package to satisfy dependencies with aptitude - created by pbuilder This package was created automatically by pbuilder to satisfy the build-dependencies of the package being currently built. Depends: debhelper-compat (= 13), dh-python, gfortran, bc, libarmci-mpi-dev (>= 0.3.1~beta-2~), libblas-dev, libglobalarrays-dev (>= 5.8.1-4~), liblapack-dev, libscalapack-mpi-dev (>= 2), libscalapack-mpich-dev (>= 2), mpi-default-bin, mpi-default-dev, libmpich-dev, openssh-client, pkgconf, python3-dev, zlib1g-dev dpkg-deb: building package 'pbuilder-satisfydepends-dummy' in '/tmp/satisfydepends-aptitude/pbuilder-satisfydepends-dummy.deb'. Selecting previously unselected package pbuilder-satisfydepends-dummy. (Reading database ... 19956 files and directories currently installed.) Preparing to unpack .../pbuilder-satisfydepends-dummy.deb ... Unpacking pbuilder-satisfydepends-dummy (0.invalid.0) ... dpkg: pbuilder-satisfydepends-dummy: dependency problems, but configuring anyway as you requested: pbuilder-satisfydepends-dummy depends on debhelper-compat (= 13); however: Package debhelper-compat is not installed. pbuilder-satisfydepends-dummy depends on dh-python; however: Package dh-python is not installed. pbuilder-satisfydepends-dummy depends on gfortran; however: Package gfortran is not installed. pbuilder-satisfydepends-dummy depends on bc; however: Package bc is not installed. pbuilder-satisfydepends-dummy depends on libarmci-mpi-dev (>= 0.3.1~beta-2~); however: Package libarmci-mpi-dev is not installed. pbuilder-satisfydepends-dummy depends on libblas-dev; however: Package libblas-dev is not installed. pbuilder-satisfydepends-dummy depends on libglobalarrays-dev (>= 5.8.1-4~); however: Package libglobalarrays-dev is not installed. pbuilder-satisfydepends-dummy depends on liblapack-dev; however: Package liblapack-dev is not installed. pbuilder-satisfydepends-dummy depends on libscalapack-mpi-dev (>= 2); however: Package libscalapack-mpi-dev is not installed. pbuilder-satisfydepends-dummy depends on libscalapack-mpich-dev (>= 2); however: Package libscalapack-mpich-dev is not installed. pbuilder-satisfydepends-dummy depends on mpi-default-bin; however: Package mpi-default-bin is not installed. pbuilder-satisfydepends-dummy depends on mpi-default-dev; however: Package mpi-default-dev is not installed. pbuilder-satisfydepends-dummy depends on libmpich-dev; however: Package libmpich-dev is not installed. pbuilder-satisfydepends-dummy depends on openssh-client; however: Package openssh-client is not installed. pbuilder-satisfydepends-dummy depends on pkgconf; however: Package pkgconf is not installed. pbuilder-satisfydepends-dummy depends on python3-dev; however: Package python3-dev is not installed. pbuilder-satisfydepends-dummy depends on zlib1g-dev; however: Package zlib1g-dev is not installed. Setting up pbuilder-satisfydepends-dummy (0.invalid.0) ... Reading package lists... Building dependency tree... Reading state information... Initializing package states... Writing extended state information... Building tag database... pbuilder-satisfydepends-dummy is already installed at the requested version (0.invalid.0) pbuilder-satisfydepends-dummy is already installed at the requested version (0.invalid.0) The following NEW packages will be installed: autoconf{a} automake{a} autopoint{a} autotools-dev{a} bc{a} bsdextrautils{a} debhelper{a} dh-autoreconf{a} dh-python{a} dh-strip-nondeterminism{a} dwz{a} file{a} gettext{a} gettext-base{a} gfortran{a} gfortran-14{a} gfortran-14-i686-linux-gnu{a} gfortran-i686-linux-gnu{a} groff-base{a} hwloc-nox{a} intltool-debian{a} libarchive-zip-perl{a} libarmci-mpi-dev{a} libblas-dev{a} libblas3{a} libcbor0.10{a} libcom-err2{a} libdebhelper-perl{a} libedit2{a} libelf1t64{a} libexpat1{a} libexpat1-dev{a} libfido2-1{a} libfile-stripnondeterminism-perl{a} libgfortran-14-dev{a} libgfortran5{a} libglobalarrays-dev{a} libgssapi-krb5-2{a} libhwloc-dev{a} libhwloc15{a} libicu72{a} libjs-jquery{a} libjs-sphinxdoc{a} libjs-underscore{a} libk5crypto3{a} libkeyutils1{a} libkrb5-3{a} libkrb5support0{a} liblapack-dev{a} liblapack3{a} libltdl-dev{a} libltdl7{a} libmagic-mgc{a} libmagic1t64{a} libmpich-dev{a} libmpich12{a} libnsl2{a} libnuma-dev{a} libnuma1{a} libpipeline1{a} libpkgconf3{a} libpython3-dev{a} libpython3-stdlib{a} libpython3.12-dev{a} libpython3.12-minimal{a} libpython3.12-stdlib{a} libpython3.12t64{a} libreadline8t64{a} libscalapack-mpi-dev{a} libscalapack-mpich-dev{a} libscalapack-mpich2.2{a} libslurm41t64{a} libtirpc-common{a} libtirpc3t64{a} libtool{a} libuchardet0{a} libxml2{a} m4{a} man-db{a} media-types{a} mpi-default-bin{a} mpi-default-dev{a} mpich{a} netbase{a} openssh-client{a} pkgconf{a} pkgconf-bin{a} po-debconf{a} python3{a} python3-autocommand{a} python3-dev{a} python3-inflect{a} python3-jaraco.context{a} python3-jaraco.functools{a} python3-jaraco.text{a} python3-minimal{a} python3-more-itertools{a} python3-pkg-resources{a} python3-setuptools{a} python3-typeguard{a} python3-typing-extensions{a} python3-zipp{a} python3.12{a} python3.12-dev{a} python3.12-minimal{a} readline-common{a} sensible-utils{a} tzdata{a} zlib1g-dev{a} The following packages are RECOMMENDED but will NOT be installed: ca-certificates curl javascript-common krb5-locales libarchive-cpio-perl libhwloc-plugins libmail-sendmail-perl lynx wget xauth 0 packages upgraded, 109 newly installed, 0 to remove and 0 not upgraded. Need to get 69.1 MB of archives. After unpacking 269 MB will be used. Writing extended state information... Get: 1 http://deb.debian.org/debian unstable/main i386 libpython3.12-minimal i386 3.12.7-2 [814 kB] Get: 2 http://deb.debian.org/debian unstable/main i386 libexpat1 i386 2.6.4-1 [107 kB] Get: 3 http://deb.debian.org/debian unstable/main i386 python3.12-minimal i386 3.12.7-2 [2236 kB] Get: 4 http://deb.debian.org/debian unstable/main i386 python3-minimal i386 3.12.6-1 [26.7 kB] Get: 5 http://deb.debian.org/debian unstable/main i386 media-types all 10.1.0 [26.9 kB] Get: 6 http://deb.debian.org/debian unstable/main i386 netbase all 6.4 [12.8 kB] Get: 7 http://deb.debian.org/debian unstable/main i386 tzdata all 2024b-3 [255 kB] Get: 8 http://deb.debian.org/debian unstable/main i386 libkrb5support0 i386 1.21.3-3 [34.9 kB] Get: 9 http://deb.debian.org/debian unstable/main i386 libcom-err2 i386 1.47.1-1+b1 [23.4 kB] Get: 10 http://deb.debian.org/debian unstable/main i386 libk5crypto3 i386 1.21.3-3 [83.6 kB] Get: 11 http://deb.debian.org/debian unstable/main i386 libkeyutils1 i386 1.6.3-4 [9600 B] Get: 12 http://deb.debian.org/debian unstable/main i386 libkrb5-3 i386 1.21.3-3 [350 kB] Get: 13 http://deb.debian.org/debian unstable/main i386 libgssapi-krb5-2 i386 1.21.3-3 [146 kB] Get: 14 http://deb.debian.org/debian unstable/main i386 libtirpc-common all 1.3.4+ds-1.3 [10.9 kB] Get: 15 http://deb.debian.org/debian unstable/main i386 libtirpc3t64 i386 1.3.4+ds-1.3+b1 [90.5 kB] Get: 16 http://deb.debian.org/debian unstable/main i386 libnsl2 i386 1.3.0-3+b3 [42.7 kB] Get: 17 http://deb.debian.org/debian unstable/main i386 readline-common all 8.2-5 [69.3 kB] Get: 18 http://deb.debian.org/debian unstable/main i386 libreadline8t64 i386 8.2-5 [173 kB] Get: 19 http://deb.debian.org/debian unstable/main i386 libpython3.12-stdlib i386 3.12.7-2 [1966 kB] Get: 20 http://deb.debian.org/debian unstable/main i386 python3.12 i386 3.12.7-2 [671 kB] Get: 21 http://deb.debian.org/debian unstable/main i386 libpython3-stdlib i386 3.12.6-1 [9692 B] Get: 22 http://deb.debian.org/debian unstable/main i386 python3 i386 3.12.6-1 [27.8 kB] Get: 23 http://deb.debian.org/debian unstable/main i386 sensible-utils all 0.0.24 [24.8 kB] Get: 24 http://deb.debian.org/debian unstable/main i386 libmagic-mgc i386 1:5.45-3+b1 [314 kB] Get: 25 http://deb.debian.org/debian unstable/main i386 libmagic1t64 i386 1:5.45-3+b1 [115 kB] Get: 26 http://deb.debian.org/debian unstable/main i386 file i386 1:5.45-3+b1 [43.2 kB] Get: 27 http://deb.debian.org/debian unstable/main i386 gettext-base i386 0.22.5-2 [201 kB] Get: 28 http://deb.debian.org/debian unstable/main i386 libuchardet0 i386 0.0.8-1+b2 [69.2 kB] Get: 29 http://deb.debian.org/debian unstable/main i386 groff-base i386 1.23.0-5 [1196 kB] Get: 30 http://deb.debian.org/debian unstable/main i386 bsdextrautils i386 2.40.2-10 [102 kB] Get: 31 http://deb.debian.org/debian unstable/main i386 libpipeline1 i386 1.5.8-1 [41.2 kB] Get: 32 http://deb.debian.org/debian unstable/main i386 man-db i386 2.13.0-1 [1428 kB] Get: 33 http://deb.debian.org/debian unstable/main i386 libedit2 i386 3.1-20240808-1 [98.0 kB] Get: 34 http://deb.debian.org/debian unstable/main i386 libcbor0.10 i386 0.10.2-2 [30.9 kB] Get: 35 http://deb.debian.org/debian unstable/main i386 libfido2-1 i386 1.15.0-1+b1 [88.5 kB] Get: 36 http://deb.debian.org/debian unstable/main i386 openssh-client i386 1:9.9p1-3 [1020 kB] Get: 37 http://deb.debian.org/debian unstable/main i386 m4 i386 1.4.19-4 [293 kB] Get: 38 http://deb.debian.org/debian unstable/main i386 autoconf all 2.72-3 [493 kB] Get: 39 http://deb.debian.org/debian unstable/main i386 autotools-dev all 20220109.1 [51.6 kB] Get: 40 http://deb.debian.org/debian unstable/main i386 automake all 1:1.16.5-1.3 [823 kB] Get: 41 http://deb.debian.org/debian unstable/main i386 autopoint all 0.22.5-2 [723 kB] Get: 42 http://deb.debian.org/debian unstable/main i386 bc i386 1.07.1-4 [105 kB] Get: 43 http://deb.debian.org/debian unstable/main i386 libdebhelper-perl all 13.20 [89.7 kB] Get: 44 http://deb.debian.org/debian unstable/main i386 libtool all 2.4.7-8 [517 kB] Get: 45 http://deb.debian.org/debian unstable/main i386 dh-autoreconf all 20 [17.1 kB] Get: 46 http://deb.debian.org/debian unstable/main i386 libarchive-zip-perl all 1.68-1 [104 kB] Get: 47 http://deb.debian.org/debian unstable/main i386 libfile-stripnondeterminism-perl all 1.14.0-1 [19.5 kB] Get: 48 http://deb.debian.org/debian unstable/main i386 dh-strip-nondeterminism all 1.14.0-1 [8448 B] Get: 49 http://deb.debian.org/debian unstable/main i386 libelf1t64 i386 0.192-4 [195 kB] Get: 50 http://deb.debian.org/debian unstable/main i386 dwz i386 0.15-1+b1 [116 kB] Get: 51 http://deb.debian.org/debian unstable/main i386 libicu72 i386 72.1-5+b1 [9583 kB] Get: 52 http://deb.debian.org/debian unstable/main i386 libxml2 i386 2.12.7+dfsg+really2.9.14-0.1 [733 kB] Get: 53 http://deb.debian.org/debian unstable/main i386 gettext i386 0.22.5-2 [1631 kB] Get: 54 http://deb.debian.org/debian unstable/main i386 intltool-debian all 0.35.0+20060710.6 [22.9 kB] Get: 55 http://deb.debian.org/debian unstable/main i386 po-debconf all 1.0.21+nmu1 [248 kB] Get: 56 http://deb.debian.org/debian unstable/main i386 debhelper all 13.20 [915 kB] Get: 57 http://deb.debian.org/debian unstable/main i386 python3-autocommand all 2.2.2-3 [13.6 kB] Get: 58 http://deb.debian.org/debian unstable/main i386 python3-more-itertools all 10.5.0-1 [63.8 kB] Get: 59 http://deb.debian.org/debian unstable/main i386 python3-typing-extensions all 4.12.2-2 [73.0 kB] Get: 60 http://deb.debian.org/debian unstable/main i386 python3-typeguard all 4.4.1-1 [37.0 kB] Get: 61 http://deb.debian.org/debian unstable/main i386 python3-inflect all 7.3.1-2 [32.4 kB] Get: 62 http://deb.debian.org/debian unstable/main i386 python3-jaraco.context all 6.0.0-1 [7984 B] Get: 63 http://deb.debian.org/debian unstable/main i386 python3-jaraco.functools all 4.1.0-1 [12.0 kB] Get: 64 http://deb.debian.org/debian unstable/main i386 python3-pkg-resources all 75.2.0-1 [213 kB] Get: 65 http://deb.debian.org/debian unstable/main i386 python3-jaraco.text all 4.0.0-1 [11.4 kB] Get: 66 http://deb.debian.org/debian unstable/main i386 python3-zipp all 3.20.2-1 [10.3 kB] Get: 67 http://deb.debian.org/debian unstable/main i386 python3-setuptools all 75.2.0-1 [731 kB] Get: 68 http://deb.debian.org/debian unstable/main i386 dh-python all 6.20241024 [109 kB] Get: 69 http://deb.debian.org/debian unstable/main i386 libgfortran5 i386 14.2.0-8 [735 kB] Get: 70 http://deb.debian.org/debian unstable/main i386 libgfortran-14-dev i386 14.2.0-8 [800 kB] Get: 71 http://deb.debian.org/debian unstable/main i386 gfortran-14-i686-linux-gnu i386 14.2.0-8 [12.5 MB] Get: 72 http://deb.debian.org/debian unstable/main i386 gfortran-14 i386 14.2.0-8 [12.2 kB] Get: 73 http://deb.debian.org/debian unstable/main i386 gfortran-i686-linux-gnu i386 4:14.2.0-1 [1280 B] Get: 74 http://deb.debian.org/debian unstable/main i386 gfortran i386 4:14.2.0-1 [1432 B] Get: 75 http://deb.debian.org/debian unstable/main i386 libhwloc15 i386 2.11.2-1 [177 kB] Get: 76 http://deb.debian.org/debian unstable/main i386 hwloc-nox i386 2.11.2-1 [229 kB] Get: 77 http://deb.debian.org/debian unstable/main i386 libarmci-mpi-dev i386 0.4-4 [55.9 kB] Get: 78 http://deb.debian.org/debian unstable/main i386 libblas3 i386 3.12.0-3+b1 [143 kB] Get: 79 http://deb.debian.org/debian unstable/main i386 libblas-dev i386 3.12.0-3+b1 [155 kB] Get: 80 http://deb.debian.org/debian unstable/main i386 libexpat1-dev i386 2.6.4-1 [165 kB] Get: 81 http://deb.debian.org/debian unstable/main i386 libglobalarrays-dev i386 5.8.2-11 [512 kB] Get: 82 http://deb.debian.org/debian unstable/main i386 libnuma1 i386 2.0.18-1+b1 [23.9 kB] Get: 83 http://deb.debian.org/debian unstable/main i386 libnuma-dev i386 2.0.18-1+b1 [38.8 kB] Get: 84 http://deb.debian.org/debian unstable/main i386 libltdl7 i386 2.4.7-8 [395 kB] Get: 85 http://deb.debian.org/debian unstable/main i386 libltdl-dev i386 2.4.7-8 [167 kB] Get: 86 http://deb.debian.org/debian unstable/main i386 libhwloc-dev i386 2.11.2-1 [271 kB] Get: 87 http://deb.debian.org/debian unstable/main i386 libjs-jquery all 3.6.1+dfsg+~3.5.14-1 [326 kB] Get: 88 http://deb.debian.org/debian unstable/main i386 libjs-underscore all 1.13.4~dfsg+~1.11.4-3 [116 kB] Get: 89 http://deb.debian.org/debian unstable/main i386 libjs-sphinxdoc all 7.4.7-4 [158 kB] Get: 90 http://deb.debian.org/debian unstable/main i386 liblapack3 i386 3.12.0-3+b1 [2196 kB] Get: 91 http://deb.debian.org/debian unstable/main i386 liblapack-dev i386 3.12.0-3+b1 [4452 kB] Get: 92 http://deb.debian.org/debian unstable/main i386 libmpich12 i386 4.2.0-14 [1518 kB] Get: 93 http://deb.debian.org/debian unstable/main i386 libslurm41t64 i386 24.05.4-1 [739 kB] Get: 94 http://deb.debian.org/debian unstable/main i386 mpich i386 4.2.0-14 [235 kB] Get: 95 http://deb.debian.org/debian unstable/main i386 libmpich-dev i386 4.2.0-14 [2494 kB] Get: 96 http://deb.debian.org/debian unstable/main i386 libpkgconf3 i386 1.8.1-4 [38.4 kB] Get: 97 http://deb.debian.org/debian unstable/main i386 libpython3.12t64 i386 3.12.7-2 [2169 kB] Get: 98 http://deb.debian.org/debian unstable/main i386 zlib1g-dev i386 1:1.3.dfsg+really1.3.1-1+b1 [916 kB] Get: 99 http://deb.debian.org/debian unstable/main i386 libpython3.12-dev i386 3.12.7-2 [5280 kB] Get: 100 http://deb.debian.org/debian unstable/main i386 libpython3-dev i386 3.12.6-1 [9956 B] Get: 101 http://deb.debian.org/debian unstable/main i386 mpi-default-bin i386 1.17 [2372 B] Get: 102 http://deb.debian.org/debian unstable/main i386 libscalapack-mpich2.2 i386 2.2.1-5 [1454 kB] Get: 103 http://deb.debian.org/debian unstable/main i386 libscalapack-mpich-dev i386 2.2.1-5 [10.7 kB] Get: 104 http://deb.debian.org/debian unstable/main i386 mpi-default-dev i386 1.17 [3144 B] Get: 105 http://deb.debian.org/debian unstable/main i386 libscalapack-mpi-dev i386 2.2.1-5 [5888 B] Get: 106 http://deb.debian.org/debian unstable/main i386 pkgconf-bin i386 1.8.1-4 [30.6 kB] Get: 107 http://deb.debian.org/debian unstable/main i386 pkgconf i386 1.8.1-4 [26.2 kB] Get: 108 http://deb.debian.org/debian unstable/main i386 python3.12-dev i386 3.12.7-2 [505 kB] Get: 109 http://deb.debian.org/debian unstable/main i386 python3-dev i386 3.12.6-1 [26.1 kB] Fetched 69.1 MB in 1s (85.3 MB/s) debconf: delaying package configuration, since apt-utils is not installed Selecting previously unselected package libpython3.12-minimal:i386. (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 19956 files and directories currently installed.) Preparing to unpack .../libpython3.12-minimal_3.12.7-2_i386.deb ... Unpacking libpython3.12-minimal:i386 (3.12.7-2) ... Selecting previously unselected package libexpat1:i386. Preparing to unpack .../libexpat1_2.6.4-1_i386.deb ... Unpacking libexpat1:i386 (2.6.4-1) ... Selecting previously unselected package python3.12-minimal. 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Adding 'diversion of /lib/i386-linux-gnu/libtirpc.so.3 to /lib/i386-linux-gnu/libtirpc.so.3.usr-is-merged by libtirpc3t64' Adding 'diversion of /lib/i386-linux-gnu/libtirpc.so.3.0.0 to /lib/i386-linux-gnu/libtirpc.so.3.0.0.usr-is-merged by libtirpc3t64' Unpacking libtirpc3t64:i386 (1.3.4+ds-1.3+b1) ... Selecting previously unselected package libnsl2:i386. Preparing to unpack .../12-libnsl2_1.3.0-3+b3_i386.deb ... Unpacking libnsl2:i386 (1.3.0-3+b3) ... Selecting previously unselected package readline-common. Preparing to unpack .../13-readline-common_8.2-5_all.deb ... Unpacking readline-common (8.2-5) ... Selecting previously unselected package libreadline8t64:i386. Preparing to unpack .../14-libreadline8t64_8.2-5_i386.deb ... Adding 'diversion of /lib/i386-linux-gnu/libhistory.so.8 to /lib/i386-linux-gnu/libhistory.so.8.usr-is-merged by libreadline8t64' Adding 'diversion of /lib/i386-linux-gnu/libhistory.so.8.2 to /lib/i386-linux-gnu/libhistory.so.8.2.usr-is-merged by libreadline8t64' Adding 'diversion of /lib/i386-linux-gnu/libreadline.so.8 to /lib/i386-linux-gnu/libreadline.so.8.usr-is-merged by libreadline8t64' Adding 'diversion of /lib/i386-linux-gnu/libreadline.so.8.2 to /lib/i386-linux-gnu/libreadline.so.8.2.usr-is-merged by libreadline8t64' Unpacking libreadline8t64:i386 (8.2-5) ... Selecting previously unselected package libpython3.12-stdlib:i386. Preparing to unpack .../15-libpython3.12-stdlib_3.12.7-2_i386.deb ... Unpacking libpython3.12-stdlib:i386 (3.12.7-2) ... Selecting previously unselected package python3.12. Preparing to unpack .../16-python3.12_3.12.7-2_i386.deb ... Unpacking python3.12 (3.12.7-2) ... Selecting previously unselected package libpython3-stdlib:i386. 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Setting up libdebhelper-perl (13.20) ... Setting up libedit2:i386 (3.1-20240808-1) ... Setting up libmagic1t64:i386 (1:5.45-3+b1) ... Setting up gettext-base (0.22.5-2) ... Setting up m4 (1.4.19-4) ... Setting up libcom-err2:i386 (1.47.1-1+b1) ... Setting up file (1:5.45-3+b1) ... Setting up libelf1t64:i386 (0.192-4) ... Setting up libkrb5support0:i386 (1.21.3-3) ... Setting up tzdata (2024b-3) ... Current default time zone: 'Etc/UTC' Local time is now: Fri Dec 12 07:18:34 UTC 2025. Universal Time is now: Fri Dec 12 07:18:34 UTC 2025. Run 'dpkg-reconfigure tzdata' if you wish to change it. Setting up autotools-dev (20220109.1) ... Setting up libblas3:i386 (3.12.0-3+b1) ... update-alternatives: using /usr/lib/i386-linux-gnu/blas/libblas.so.3 to provide /usr/lib/i386-linux-gnu/libblas.so.3 (libblas.so.3-i386-linux-gnu) in auto mode Setting up libpkgconf3:i386 (1.8.1-4) ... Setting up libexpat1-dev:i386 (2.6.4-1) ... Setting up libglobalarrays-dev (5.8.2-11) ... 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Setting up python3-setuptools (75.2.0-1) ... Setting up dh-python (6.20241024) ... Processing triggers for libc-bin (2.40-3) ... Reading package lists... Building dependency tree... Reading state information... Reading extended state information... Initializing package states... Writing extended state information... Building tag database... -> Finished parsing the build-deps Reading package lists... Building dependency tree... Reading state information... fakeroot is already the newest version (1.36-1). 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. I: Building the package I: user script /srv/workspace/pbuilder/2988/tmp/hooks/A99_set_merged_usr starting Not re-configuring usrmerge for unstable I: user script /srv/workspace/pbuilder/2988/tmp/hooks/A99_set_merged_usr finished hostname: Name or service not known I: Running cd /build/reproducible-path/nwchem-7.2.3/ && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path" HOME="/nonexistent/second-build" dpkg-buildpackage -us -uc -b && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path" HOME="/nonexistent/second-build" dpkg-genchanges -S > ../nwchem_7.2.3-6_source.changes dpkg-buildpackage: info: source package nwchem dpkg-buildpackage: info: source version 7.2.3-6 dpkg-buildpackage: info: source distribution unstable dpkg-buildpackage: info: source changed by Drew Parsons dpkg-source --before-build . dpkg-buildpackage: info: host architecture i386 fakeroot debian/rules clean dh clean --with python3 debian/rules override_dh_auto_clean make[1]: Entering directory '/build/reproducible-path/nwchem-7.2.3' rm -rf /build/reproducible-path/nwchem-7.2.3/pristine-src /build/reproducible-path/nwchem-7.2.3/build-mpich /build/reproducible-path/nwchem-7.2.3/build-openmpi dh_testdir (cd /build/reproducible-path/nwchem-7.2.3/src && make -j 21 realclean) make[2]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src' ***warning MPI_LIB ignored since FORCE_MPI_ENV not set*** make -C config -f make_nwchem_config NWCHEM_MODULES=""pnnl"" echo \# This configuration generated automatically on \ `hostname` at `date` > nwchem_config.h echo \# This configuration generated automatically on \ `hostname` at `date` > NWCHEM_CONFIG cp census.skeleton ../stubs.F cp util_module_avail_F.begin ../util/util_module_avail.F echo "c This function was auto generated by make_nwchem_config" >> ../util/util_module_avail.F for routine in argos argos_input crossing debtest dia_input diana gasdev geninterface jantest jvltest jvltest2 kgdtest leps_energy leps_gradient lucia mc_data mc_driver mc_init mc_main md_data md_driver md_set moints_screen mymc_input mymd_input nbo_input nwxc_eval_df nwxc_eval_df2 nwxc_eval_df3 nwxc_get_cam nwxc_get_disp nwxc_getvals nwxc_getwght nwxc_has_2nd nwxc_has_cam nwxc_has_disp nwxc_has_hfx nwxc_has_mp2c nwxc_has_xc nwxc_init nwxc_input nwxc_is_gga nwxc_is_lda nwxc_is_mgga nwxc_is_on nwxc_print nwxc_print_nwpw nwxc_reset_rho_tolerance nwxc_rtdb_delete nwxc_rtdb_load nwxc_rtdb_store nwxc_vdw3_dftd3 nwxc_wght_hfx nwxc_wght_mp2c raktest rimp2g rism_input rjhtest smd_input task_fragment_energy task_nbo task_rism task_smd task_smd_dynamics task_smd_energy task_smd_fragment uccsdt uccsdtest urand wfn1_input wfn1_task_energy xtb_energy xtb_energy_gradient xtb_input; do \ sed s/STUBROUTINE/$routine/g stub.skeleton >> ../stubs.F ; \ done echo "# Request modules from user: pnnl" >> NWCHEM_CONFIG echo "# Request modules from user: pnnl" >> nwchem_config.h for module in NWints analyz atomscf bq cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf; do \ echo " case (\""$module"\")" >> ../util/util_module_avail.F ; \ done echo The following subdirectories are built: >> NWCHEM_CONFIG echo "NW_MODULE_SUBDIRS = NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property solvation nwpw fft python analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq mm cons perfm dntmc dangchang ccca dimqm fcidump gwmol" >> nwchem_config.h cat util_module_avail_F.end >> ../util/util_module_avail.F echo NWints analyz atomscf bq cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf >> NWCHEM_CONFIG echo "NW_MODULE_LIBS = -lccsd -lmcscf -lselci -lmp2 -lmoints -lstepper -ldriver -loptim -lnwdft -lgradients -lcphf -lesp -lddscf -ldangchang -lguess -lhessian -lvib -lnwcutil -lrimp2 -lproperty -lsolvation -lnwints -lprepar -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot -lnwpython -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltce -lbq -lmm -lcons -lperfm -ldntmc -lccca -ldimqm -lfcidump -lgwmol" >> nwchem_config.h echo corresponding to these libraries: >> NWCHEM_CONFIG echo "EXCLUDED_SUBDIRS = develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb" >> nwchem_config.h echo -lnwints -lanalyze -lguess -lbq -lcafe -lccca -lccsd -lcons -lcphf -ldangchang -lddscf -ldimqm -ldntmc -ldplot -ldrdy -ldriver -lesp -letrans -lfcidump -lpfft -lgradients -lgwmol -lhessian -lmcscf -lmm -lmoints -lmp2 -lnwdft -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -loptim -lperfm -lprepar -lproperty -lnwpython -lqhop -lqmd -lqmmm -lrimp2 -lselci -lsolvation -lspace -lstepper -lnwcutil -ltce -lvib -lvscf >> NWCHEM_CONFIG echo "CONFIG_LIBS = " >> nwchem_config.h echo >> NWCHEM_CONFIG echo The following directories are excluded from the build: >> NWCHEM_CONFIG echo develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb >> NWCHEM_CONFIG echo and these routines will be replaced by stubs: >> NWCHEM_CONFIG echo argos argos_input crossing debtest dia_input diana gasdev geninterface jantest jvltest jvltest2 kgdtest leps_energy leps_gradient lucia mc_data mc_driver mc_init mc_main md_data md_driver md_set moints_screen mymc_input mymd_input nbo_input nwxc_eval_df nwxc_eval_df2 nwxc_eval_df3 nwxc_get_cam nwxc_get_disp nwxc_getvals nwxc_getwght nwxc_has_2nd nwxc_has_cam nwxc_has_disp nwxc_has_hfx nwxc_has_mp2c nwxc_has_xc nwxc_init nwxc_input nwxc_is_gga nwxc_is_lda nwxc_is_mgga nwxc_is_on nwxc_print nwxc_print_nwpw nwxc_reset_rho_tolerance nwxc_rtdb_delete nwxc_rtdb_load nwxc_rtdb_store nwxc_vdw3_dftd3 nwxc_wght_hfx nwxc_wght_mp2c raktest rimp2g rism_input rjhtest smd_input task_fragment_energy task_nbo task_rism task_smd task_smd_dynamics task_smd_energy task_smd_fragment uccsdt uccsdtest urand wfn1_input wfn1_task_energy xtb_energy xtb_energy_gradient xtb_input >> NWCHEM_CONFIG echo "No extra configuration libraries were added " >> NWCHEM_CONFIG ***warning MPI_LIB ignored since FORCE_MPI_ENV not set*** ***warning MPI_LIB ignored since FORCE_MPI_ENV not set*** test \! -f 64_to_32 -o \! -f 32_to_64 || rm -f 64_to_32 32_to_64 test -d /build/reproducible-path/nwchem-7.2.3/lib/LINUX || mkdir -p /build/reproducible-path/nwchem-7.2.3/lib/LINUX test -d /build/reproducible-path/nwchem-7.2.3/bin/LINUX || mkdir -p /build/reproducible-path/nwchem-7.2.3/bin/LINUX ./util/util_nwchem_version.bash rm -f nwchem nwchem_prof nwchem_test core *.o *.a *.trace makefile.bak rm -f *~ \#*\# Making realclean in tools make[3]: warning: -j1 forced in makefile: resetting jobserver mode. Making realclean in include rm -f *.h *.fh rm -f *~ \#*\# Making realclean in basis ( cd /build/reproducible-path/nwchem-7.2.3/src/config; make /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x ; ) gcc -g -o /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x depend.c /bin/rm -f depend.o /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwcutil.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt testbasis testbasis.o libcheck if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwcutil.a ] ; then \ echo basis.o bas_input.o bas_contrib.o bas_checksum.o basisP.o bas_blas.o bas_blasP.o bas_vec_info.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwcutil.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwcutil.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwcutil.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in geom /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwcutil.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwcutil.a ] ; then \ echo geom.o geom_input.o geom_input2.o geom_3d.o geom_2d.o geom_1d.o geom_numcore.o geom_checksum.o geom_print_ecce.o geom_freeze.o geom_fragment.o geom_getsym.o geom_hnd.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwcutil.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwcutil.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwcutil.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in inp /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwcutil.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt test.o test hnd_rdfree.o hnd_rdfree if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwcutil.a ] ; then \ echo c_inp.o hnd_rdfree.o inp.o inp_irange.o inp_ilist.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwcutil.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwcutil.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwcutil.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in input /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwctask.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwctask.a ] ; then \ echo input_parse.o input_mem.o memory_input.o input_set.o input_title.o get_inp_file.o memory_def.o speech_input.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwctask.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwctask.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwctask.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in pstat /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwcutil.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwcutil.a ] ; then \ echo pstat_init.o pstat_term.o pstat_alloc.o pstat_on.o pstat_off.o pstat_pr_all.o pstat_free.o pstat_pr_han.o pstat_pr_det.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwcutil.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwcutil.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwcutil.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in rtdb /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies Making realclean in hdbm rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwcutil.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt test.o words.o if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwcutil.a ] ; then \ echo hdbm.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwcutil.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwcutil.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwcutil.a ; \ fi ; \ fi ; rm -f dependencies rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwcutil.a make clean Making clean in hdbm rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt test.o words.o if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwcutil.a ] ; then \ echo hdbm.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwcutil.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwcutil.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwcutil.a ; \ fi ; \ fi ; rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt test test.o rtdbtest rtdbtest.o interact context davetest context.o davetest.o interact.o rtdb_par_f2c.o cntx.o cntx testgr.o testgr if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwcutil.a ] ; then \ echo rtdb_seq.o rtdb_f2c.o rtdb.o context.o context_f2c.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwcutil.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwcutil.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwcutil.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in task /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwctask.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwctask.a ] ; then \ echo task_energy.o task_gradient.o task_optimize.o task_freq.o task_hessian.o task_dynamics.o task_thermo.o task_et.o task_save_state.o task.o task_input.o task_shell_input.o task_num_grad.o task_vscf.o task_property.o task_dntmc.o task_bsse.o task_jefftce.o task_ncc.o task_rfcf.o task_gwmol.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwctask.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwctask.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwctask.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in symmetry /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwcutil.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwcutil.a ] ; then \ echo dosymops.o gensym.o gensym_extra.o sym_vec_sym.o ludcmp.o mprint.o opprint.o sym_put_geom.o spgen.o sym_map.o sym_nwc.o sym_apply_op.o sym_get_cart.o sym_grp_name.o sym_ap_cart.o sym_cent_map.o sym_num_ops.o sym_ops_get.o sym_op_get.o sym_pr_all.o sym_geom_prj.o cross_prod.o sym_op_cname.o sym_pr_ops.o deter3.o sym_op_clsfy.o sym_tr_bs_op.o sym_bs_irrep.o sym_op_type.o sym_char_tab.o sym_pr_ctab.o sym_inv_op.o sym_mo_adapt.o sym_g_sym.o wrcell.o dctr.o sym_irrepname.o sym_abelian.o sym_mol.o sym_sym.o sym_mo_ap_op.o sym_bas_op.o sym_bs_ir_id.o sym_sh_pair.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwcutil.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwcutil.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwcutil.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in util bash: line 1: /build/reproducible-path/nwchem-7.2.3/src/tools/install/bin/ga-config: No such file or directory /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies bash: line 1: /build/reproducible-path/nwchem-7.2.3/src/tools/install/bin/ga-config: No such file or directory Making realclean in md5 rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwcutil.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt ftest mddriver if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwcutil.a ] ; then \ echo md5wrap.o md5.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwcutil.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwcutil.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwcutil.a ; \ fi ; \ fi ; rm -f dependencies rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwcutil.a make clean bash: line 1: /build/reproducible-path/nwchem-7.2.3/src/tools/install/bin/ga-config: No such file or directory Making clean in md5 rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt ftest mddriver if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwcutil.a ] ; then \ echo md5wrap.o md5.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwcutil.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwcutil.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwcutil.a ; \ fi ; \ fi ; rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt testsolve testecce if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwcutil.a ] ; then \ echo output.o errquit.o ffflush.o print_center.o util_flush.o util_sgroup.o util_host.o util_date.o input_echo.o util_transpose.o ga_iter_diag.o ga_maxelt.o nga_idamax.o ga_pcg_min.o line_search.o ga_orth_vec.o ga_ran_fill.o ga_mix.o ga_list.o ga_it_proj.o ga_screen.o ga_get_diag.o fortchar.o seq_output.o ga_mat2col.o util_ch_brd.o two_ind_trn.o util_pname.o sread.o swrite.o banner.o util_print.o util_module_avail.o util_version.o util_nwchem_version.o util_ga_version.o util_nwchem_paper.o util_nwchem_srcdir.o utilc_nwchem_srcdir.o mk_fit_xf.o int_2c_ga.o ma_solve.o ga_local_mdot.o util_cpusec.o util_wallsec.o gather.o scatter.o ga_trace_dg.o lcopy.o util_legal.o util_file_name.o util_io_unit.o util_speak.o util_rtdb_speak.o util_file_copy.o util_file_unlink.o util_system.o util_sleep.o util_rtdb_state.o ecce_print.o util_random.o util_job.o util_getenv.o util_getarg.o util_nwchemrc.o util_md.o util_md_c.o util_md_sockets.o dgewr.o atoi.o indint.o util_wall_remain.o ga_normf.o corr_mk_ref.o nw_inp_from_file.o bgj.o movecs_ecce.o get_density.o moeig_read.o util_file_copy.o util_debug.o util_erf.o util_cflush.o util_ascii_plot.o util_length_scale.o ga_it2.o ga_lkain_ext.o ma_print.o freeze_input.o ga_extra.o util_test.o util_ga_test.o util.o util_patch_test.o util_ndim_test.o util_perf_test.o util_test_lu.o util_test_eig.o util_dra_test.o util_eaf_test.o util_sf_test.o ga_lkain_2cpl3.o util_io.o util_xyz.o util_ma.o util_mpinap.o ga_lkain_2cpl3_ext.o util_dgeev.o util_nwsort.o util_mygabcast.o util_getppn.o util_units.o util_align.o util_intrsc2008.o util_fadvise.o util_scalapack_info.o ga_conjg.o nwmolden.o ao_1prdm_read.o ao_1prdm_write.o util_strips.o util_poltensor.o util_mygop.o util_isnan.o util_blasthreads.o util_gpu_affinity.o util_scalapack.o util_norm2.o util_dpofa.o util_dgedi.o linux_cpu.o linux_shift.o linux_random.o erfc.o linux_printaff.o linux_setfpucw.o linux_setfpucw.o ga_matpow.o util_pack.o dabssum.o dabsmax.o dfill.o ifill.o mabyte_fill.o zfill.o ga_it_lsolve.o ga_it_orth.o ga_orthog.o idamin.o util_jacobi.o util_rsg.o stpr_sjacobi.o util_memcpy.o ga_accback.o ga_asymmetr.o util_gnxtval.o nxtask.o util_mirror.o ga_copy_dz.o dgami.o util_eri_cholesky.o util_test_cholesky.o util_sillysort.o util_talker.o icopy.o dsum.o dgefa.o zsum.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwcutil.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwcutil.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwcutil.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in peigs (cd ./src/c; make clean) rm -f *.o maxx.f F*.f rm -f *.c.* (cd ./src/f77; make clean) rm -f *.o rm -f *.s rm -f dgetavec.f dlaebz2.f \ dstebz3.f \ neblw2.f sneblw2.f sstebz3.f rm -f F*.f (cd ./comm; make clean) rm -f *.o rm -f mxbrod.f rm -f mxcombv1.f rm -f mxsubs.f rm -f sum.f peigs_dgop.f (cd ./ctof; make clean) rm -f *.o rm -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpeigs.a rm -f peigs_stamp.LINUX include_stamp Making realclean in perfm /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libperfm.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libperfm.a ] ; then \ echo perfm_start.o perfm_end.o perfm_flop.o dist.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libperfm.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libperfm.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libperfm.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in bq /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libbq.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libbq.a ] ; then \ echo bq_input.o bq_data.o bq_rtdb.o bq_main.o bq_force.o bq_checksum.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libbq.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libbq.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libbq.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in cons /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libcons.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libcons.a ] ; then \ echo cons_input.o cons.o cons_utils.o cons_springs.o cons_rtdb.o cons_data.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libcons.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libcons.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libcons.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in NWints /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies Making realclean in simint Making realclean in module rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwints.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwints.a ] ; then \ echo nwcsim_module.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwints.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwints.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwints.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in source rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwints.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwints.a ] ; then \ echo nwcsim_facef90.o nwcsim_hf2.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwints.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwints.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwints.a ; \ fi ; \ fi ; rm -f dependencies rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/ rm: cannot remove '/build/reproducible-path/nwchem-7.2.3/lib/LINUX/': Is a directory make[4]: [../../config/makelib.h:357: realclean] Error 1 (ignored) make clean Making clean in module rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwints.a ] ; then \ echo nwcsim_module.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwints.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwints.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwints.a ; \ fi ; \ fi ; Making clean in source rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwints.a ] ; then \ echo nwcsim_facef90.o nwcsim_hf2.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwints.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwints.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwints.a ; \ fi ; \ fi ; rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/ ] ; then \ echo | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/ ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/ | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/ ; \ fi ; \ fi ; rm -f dependencies Making realclean in api rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwints.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwints.a ] ; then \ echo cando_sp.o exact_mem.o exactd_mem.o int_1cg.o int_1e3ov.o int_1estv.o int_2e2c.o int_2e3c.o int_acc.o int_canon.o int_chk_init.o int_chk_sh.o int_func_c.o int_init.o int_l1e3ov.o int_l1eall.o int_l1eh1.o int_l1eke.o int_l1eov.o int_l1epe.o int_l2e2c.o int_l2e3c.o int_lgen1e.o int_mem.o int_mpolel.o int_mpole.o int_nint.o int_pgen1e.o int_projpole.o int_term.o intd_1eh1.o intd_1eov.o intd_1eke.o int_1er.o intd_2e2c.o intd_2e3c.o intd_2e4c.o intd_init.o intd_1e3ov.o intbd_init4c.o intbd_2e4c.o intbdd_init4c.o intbdd_2e4c.o intd_mpolel.o intdd_1eh1.o intdd_1eov.o intdd_2e2c.o intdd_2e4c.o intdd_2e3c.o intdd_init.o intp_1eke.o intp_1eov.o intp_1epe.o intp_2e2c.o intp_2e3c.o intp_mpole.o intp_1e1cpe.o intp_2e3ct.o intp_mpolel.o intp_txyz.o intpd_1e1cpe.o intpd_1eke.o intpd_1eov.o intpd_1epe.o intpd_2e2c.o intpd_2e3c.o intpd_2e3ct.o intpd_mpolel.o intso_1e.o intd_1eso.o int_1epvpe.o int_1epxvpe.o int_vstat1e.o intdd_1eecp1.o int_1eelec.o int_giaoh01.o int_giaoh11.o int_giaol10.o int_giaos10.o int_giaotv10.o int_giaobq10.o int_giao_2e.o int_pso.o int_dso.o int_ops.o intd_1epot.o intd_1epot_cosmo.o int_veloc.o int_angmom.o int_giaos100.o cosmo_screen.o int_hf1sp.o int_l2e4c.o intb_init4c.o intb_2e4c.o int_2e4c.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwints.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwints.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwints.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in int rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwints.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt showxyz showxyz.o int_order.o int_order if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwints.a ] ; then \ echo hf3PEabc.o hf3mkr.o hf3pot.o defNxyz.o getNxyz.o matchNxyz.o hf1.o hf1mke3.o hf1mkr.o hf1set3.o hf2.o hf2mkr.o hf2oi.o hf3OIs.o hfabc.o hfctr3.o hferi.o hferi_gen.o hfkei.o hfmke.o hfmkr.o hfnai.o hfset.o igamma.o hf_print.o hfreord_pq.o hf1_tran.o hf1_er.o hfnai_er.o case_impl.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwints.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwints.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwints.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in auxil rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwints.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt spherical spherical.o testnat testnat.o if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwints.a ] ; then \ echo do_chk_sum.o intb_chk_sum.o xlmcoeff.o xlm_norm.o int_spcart2.o int_norm.o nmcoef.o int_norm_2c.o int_chk_sum.o int_spcart.o nmcoef2c.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwints.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwints.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwints.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in ints_sp rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwints.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwints.a ] ; then \ echo sp1111.o genr70.o init70.o qout70.o sinfo.o sp0000.o sp0001.o sp0011.o sp0101.o sp0111.o tabgen.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwints.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwints.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwints.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in deriv rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwints.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwints.a ] ; then \ echo hf1d.o hf2d.o hfd2oi.o hfderi.o hfdkei.o hfdnai.o hfefi.o hf2d_2a.o hf2d_2b.o hf2d_2a2b.o hf2d_3a.o hf2d_3a2b.o hf2d_all.o hf1PRtoAB.o hf2PRtoAB.o hf2QStoCD.o hfd3oi.o hf1d_cosmo.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwints.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwints.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwints.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in texas rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwints.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwints.a ] ; then \ echo abcd.o texas_face.o texas_hf.o big_service.o getmem.o amshift.o assemblx.o spec_block.o cshneg.o d_datlog.o spec_calcint.o spec_destiny.o memoha.o precalc2.o prepint.o lab_reorder.o rt123.o shells.o time.o zeroint.o missing.o texas_stubs.o uniq_pairs.o transfor.o gencon.o derivat.o convert.o test_calc2.o screened_op.o trobsa.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwints.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwints.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwints.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in ecp rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwints.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt test_drive if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwints.a ] ; then \ echo ecp_sph_tens.o int_ecp.o ecp_3j_prod.o ecp_angint.o ecp_angrad.o ecp_bess_asy.o ecp_bess_pow.o ecp_bessel.o ecp_c2slower.o ecp_c2snorm.o ecp_c2srecur.o ecp_cart_xpd.o ecp_contract.o ecp_cstrans.o ecp_down_m.o ecp_gaussq.o ecp_init_c2s.o ecp_init_con.o ecp_int0.o ecp_int1.o ecp_int2.o ecp_integral.o ecp_matpi.o ecp_matpr.o ecp_radint0.o ecp_radint1.o ecp_radint2.o ecp_s2ccoef.o ecp_s2cnorm.o ecp_so_ang.o ecp_t1_Q0asy.o ecp_t1_Q0int.o ecp_t1_Q0pow.o ecp_t1_Q1asy.o ecp_t1_Q1int.o ecp_t1_Q1pow.o ecp_t1_Q2int.o ecp_t2_ghq.o ecp_t2_init0.o ecp_t2_init1.o ecp_t2_init2.o ecp_t2_p0pow.o ecp_t2_p1pow.o ecp_up_k.o ecp_local0.o ecp_local1.o ecp_local2.o ecp_locint1.o ecp_skipint.o ecp_t1_Q3asy.o ecp_t1_Q3int.o ecp_t1_Q3pow.o ecp_t1_Q4int.o ecp_t2_init3.o ecp_t2_init4.o ecp_t2_p3pow.o ecp_t2_p4pow.o ecp_ind_var.o ecp_gradient.o ecp_grad_a.o ecp_grad_b.o ecp_hessian.o ecp_int2_k.o ecp_local2_k.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwints.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwints.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwints.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in hondo rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwints.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwints.a ] ; then \ echo hnd_vstat.o hnd_whermt.o hnd_rt123.o hnd_root4.o hnd_root5.o hnd_droot.o hnd_1emem.o hnd_init.o hnd_set_acc.o hnd_stvint.o hnd_sxyz.o hnd_txyz.o hnd_initd.o hnd_d1emem.o hnd_stvintd.o hnd_dderij.o hnd_sd_ij.o hnd_tvd_ij.o hnd_ddtxyz.o hnd_hlf_ij.o hnd_dervxyz.o hnd_initdd.o hnd_dd1emem.o hnd_stvintdd.o hnd_hlfd_ij.o hnd_deriaj.o hnd_terminate.o hnd_denxyz.o hnd_elfder.o hnd_giaoh01.o hnd_giaoh11.o hnd_giaol10.o hnd_giaos10.o hnd_giaotv10.o hnd_giaobq10.o hnd_giao_init.o hnd_giao_1emem.o hnd_giao_2emem.o hnd_giagnm.o hnd_giaspd.o hnd_jkbcdf.o hnd_oechrg.o hnd_xyzgia.o hnd_giahnd.o hnd_giaxyz.o hnd_jkwrys.o hnd_spdgia.o hnd_pso.o hnd_ops.o hnd_dso.o hnd_wleg.o hnd_herxyz.o hnd_init_1eelec.o hnd_init_dso.o hnd_init_1emtpl.o hnd_init_pso.o hnd_init_ops.o hnd_veloc.o hnd_angmom.o hnd_dipxyz.o hnd_init_dip.o hnd_giaos100.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwints.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwints.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwints.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in rel rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwints.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwints.a ] ; then \ echo int_rel_init.o rel_input.o modelpotential_input.o set_modelpotential_params.o get_modelpotential_params.o calc_modelpotential.o rel_onel.o rel_mpole.o rel_pvp.o rel_pot.o rel_pot2.o rel_2e4c_sf.o rel_LLSS.o rel_SSLL.o rel_SSSS.o rel_init_con.o dmd_input.o zora_input.o x2c_input.o rel_oneld.o rel_oneld_cosmo.o rel_2e4cd_sf.o rel_LLSSd.o rel_SSLLd.o rel_SSSSd.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwints.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwints.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwints.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in dk rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwints.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwints.a ] ; then \ echo int_1edk_ga.o dk_input.o dkdiv_energy.o int_pxvp_ga.o int_1edkso_ga.o bas_create_uncont.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwints.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwints.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwints.a ; \ fi ; \ fi ; rm -f dependencies rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwints.a make clean Making clean in simint Making clean in module rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwints.a ] ; then \ echo nwcsim_module.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwints.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwints.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwints.a ; \ fi ; \ fi ; Making clean in source rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwints.a ] ; then \ echo nwcsim_facef90.o nwcsim_hf2.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwints.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwints.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwints.a ; \ fi ; \ fi ; rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/ ] ; then \ echo | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/ ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/ | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/ ; \ fi ; \ fi ; Making clean in api rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwints.a ] ; then \ echo cando_sp.o exact_mem.o exactd_mem.o int_1cg.o int_1e3ov.o int_1estv.o int_2e2c.o int_2e3c.o int_acc.o int_canon.o int_chk_init.o int_chk_sh.o int_func_c.o int_init.o int_l1e3ov.o int_l1eall.o int_l1eh1.o int_l1eke.o int_l1eov.o int_l1epe.o int_l2e2c.o int_l2e3c.o int_lgen1e.o int_mem.o int_mpolel.o int_mpole.o int_nint.o int_pgen1e.o int_projpole.o int_term.o intd_1eh1.o intd_1eov.o intd_1eke.o int_1er.o intd_2e2c.o intd_2e3c.o intd_2e4c.o intd_init.o intd_1e3ov.o intbd_init4c.o intbd_2e4c.o intbdd_init4c.o intbdd_2e4c.o intd_mpolel.o intdd_1eh1.o intdd_1eov.o intdd_2e2c.o intdd_2e4c.o intdd_2e3c.o intdd_init.o intp_1eke.o intp_1eov.o intp_1epe.o intp_2e2c.o intp_2e3c.o intp_mpole.o intp_1e1cpe.o intp_2e3ct.o intp_mpolel.o intp_txyz.o intpd_1e1cpe.o intpd_1eke.o intpd_1eov.o intpd_1epe.o intpd_2e2c.o intpd_2e3c.o intpd_2e3ct.o intpd_mpolel.o intso_1e.o intd_1eso.o int_1epvpe.o int_1epxvpe.o int_vstat1e.o intdd_1eecp1.o int_1eelec.o int_giaoh01.o int_giaoh11.o int_giaol10.o int_giaos10.o int_giaotv10.o int_giaobq10.o int_giao_2e.o int_pso.o int_dso.o int_ops.o intd_1epot.o intd_1epot_cosmo.o int_veloc.o int_angmom.o int_giaos100.o cosmo_screen.o int_hf1sp.o int_l2e4c.o intb_init4c.o intb_2e4c.o int_2e4c.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwints.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwints.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwints.a ; \ fi ; \ fi ; Making clean in int rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt showxyz showxyz.o int_order.o int_order if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwints.a ] ; then \ echo hf3PEabc.o hf3mkr.o hf3pot.o defNxyz.o getNxyz.o matchNxyz.o hf1.o hf1mke3.o hf1mkr.o hf1set3.o hf2.o hf2mkr.o hf2oi.o hf3OIs.o hfabc.o hfctr3.o hferi.o hferi_gen.o hfkei.o hfmke.o hfmkr.o hfnai.o hfset.o igamma.o hf_print.o hfreord_pq.o hf1_tran.o hf1_er.o hfnai_er.o case_impl.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwints.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwints.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwints.a ; \ fi ; \ fi ; Making clean in auxil rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt spherical spherical.o testnat testnat.o if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwints.a ] ; then \ echo do_chk_sum.o intb_chk_sum.o xlmcoeff.o xlm_norm.o int_spcart2.o int_norm.o nmcoef.o int_norm_2c.o int_chk_sum.o int_spcart.o nmcoef2c.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwints.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwints.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwints.a ; \ fi ; \ fi ; Making clean in ints_sp rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwints.a ] ; then \ echo sp1111.o genr70.o init70.o qout70.o sinfo.o sp0000.o sp0001.o sp0011.o sp0101.o sp0111.o tabgen.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwints.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwints.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwints.a ; \ fi ; \ fi ; Making clean in deriv rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwints.a ] ; then \ echo hf1d.o hf2d.o hfd2oi.o hfderi.o hfdkei.o hfdnai.o hfefi.o hf2d_2a.o hf2d_2b.o hf2d_2a2b.o hf2d_3a.o hf2d_3a2b.o hf2d_all.o hf1PRtoAB.o hf2PRtoAB.o hf2QStoCD.o hfd3oi.o hf1d_cosmo.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwints.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwints.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwints.a ; \ fi ; \ fi ; Making clean in texas rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwints.a ] ; then \ echo abcd.o texas_face.o texas_hf.o big_service.o getmem.o amshift.o assemblx.o spec_block.o cshneg.o d_datlog.o spec_calcint.o spec_destiny.o memoha.o precalc2.o prepint.o lab_reorder.o rt123.o shells.o time.o zeroint.o missing.o texas_stubs.o uniq_pairs.o transfor.o gencon.o derivat.o convert.o test_calc2.o screened_op.o trobsa.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwints.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwints.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwints.a ; \ fi ; \ fi ; Making clean in ecp rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt test_drive if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwints.a ] ; then \ echo ecp_sph_tens.o int_ecp.o ecp_3j_prod.o ecp_angint.o ecp_angrad.o ecp_bess_asy.o ecp_bess_pow.o ecp_bessel.o ecp_c2slower.o ecp_c2snorm.o ecp_c2srecur.o ecp_cart_xpd.o ecp_contract.o ecp_cstrans.o ecp_down_m.o ecp_gaussq.o ecp_init_c2s.o ecp_init_con.o ecp_int0.o ecp_int1.o ecp_int2.o ecp_integral.o ecp_matpi.o ecp_matpr.o ecp_radint0.o ecp_radint1.o ecp_radint2.o ecp_s2ccoef.o ecp_s2cnorm.o ecp_so_ang.o ecp_t1_Q0asy.o ecp_t1_Q0int.o ecp_t1_Q0pow.o ecp_t1_Q1asy.o ecp_t1_Q1int.o ecp_t1_Q1pow.o ecp_t1_Q2int.o ecp_t2_ghq.o ecp_t2_init0.o ecp_t2_init1.o ecp_t2_init2.o ecp_t2_p0pow.o ecp_t2_p1pow.o ecp_up_k.o ecp_local0.o ecp_local1.o ecp_local2.o ecp_locint1.o ecp_skipint.o ecp_t1_Q3asy.o ecp_t1_Q3int.o ecp_t1_Q3pow.o ecp_t1_Q4int.o ecp_t2_init3.o ecp_t2_init4.o ecp_t2_p3pow.o ecp_t2_p4pow.o ecp_ind_var.o ecp_gradient.o ecp_grad_a.o ecp_grad_b.o ecp_hessian.o ecp_int2_k.o ecp_local2_k.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwints.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwints.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwints.a ; \ fi ; \ fi ; Making clean in hondo rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwints.a ] ; then \ echo hnd_vstat.o hnd_whermt.o hnd_rt123.o hnd_root4.o hnd_root5.o hnd_droot.o hnd_1emem.o hnd_init.o hnd_set_acc.o hnd_stvint.o hnd_sxyz.o hnd_txyz.o hnd_initd.o hnd_d1emem.o hnd_stvintd.o hnd_dderij.o hnd_sd_ij.o hnd_tvd_ij.o hnd_ddtxyz.o hnd_hlf_ij.o hnd_dervxyz.o hnd_initdd.o hnd_dd1emem.o hnd_stvintdd.o hnd_hlfd_ij.o hnd_deriaj.o hnd_terminate.o hnd_denxyz.o hnd_elfder.o hnd_giaoh01.o hnd_giaoh11.o hnd_giaol10.o hnd_giaos10.o hnd_giaotv10.o hnd_giaobq10.o hnd_giao_init.o hnd_giao_1emem.o hnd_giao_2emem.o hnd_giagnm.o hnd_giaspd.o hnd_jkbcdf.o hnd_oechrg.o hnd_xyzgia.o hnd_giahnd.o hnd_giaxyz.o hnd_jkwrys.o hnd_spdgia.o hnd_pso.o hnd_ops.o hnd_dso.o hnd_wleg.o hnd_herxyz.o hnd_init_1eelec.o hnd_init_dso.o hnd_init_1emtpl.o hnd_init_pso.o hnd_init_ops.o hnd_veloc.o hnd_angmom.o hnd_dipxyz.o hnd_init_dip.o hnd_giaos100.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwints.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwints.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwints.a ; \ fi ; \ fi ; Making clean in rel rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwints.a ] ; then \ echo int_rel_init.o rel_input.o modelpotential_input.o set_modelpotential_params.o get_modelpotential_params.o calc_modelpotential.o rel_onel.o rel_mpole.o rel_pvp.o rel_pot.o rel_pot2.o rel_2e4c_sf.o rel_LLSS.o rel_SSLL.o rel_SSSS.o rel_init_con.o dmd_input.o zora_input.o x2c_input.o rel_oneld.o rel_oneld_cosmo.o rel_2e4cd_sf.o rel_LLSSd.o rel_SSLLd.o rel_SSSSd.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwints.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwints.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwints.a ; \ fi ; \ fi ; Making clean in dk rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwints.a ] ; then \ echo int_1edk_ga.o dk_input.o dkdiv_energy.o int_pxvp_ga.o int_1edkso_ga.o bas_create_uncont.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwints.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwints.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwints.a ; \ fi ; \ fi ; rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwints.a ] ; then \ echo intgrl_input.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwints.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwints.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwints.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in atomscf /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libguess.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libguess.a ] ; then \ echo orderd.o atcond.o denat.o hamild.o outpud.o teigd.o atomd.o denmad.o jacod.o pdfded.o tracd.o cmergd.o densid.o densid_z.o oeigd.o shalfd.o trafsd.o creded.o square.o tramad.o datoms.o guess_mem.o starcd.o writel.o printbasis.o atscf_ecp.o atscf_atscf.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libguess.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libguess.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libguess.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in ddscf /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies Making realclean in fast rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libddscf.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt solver testcheby testcarttrans testfmm if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libddscf.a ] ; then \ echo xlm_poles.o cheby.o fastj.o anlfit.o cart_trans.o gauleg.o solver.o vsint.o pot_shell.o fastj_direct.o fastj_range.o newfmm.o potential.o sint.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libddscf.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libddscf.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libddscf.a ; \ fi ; \ fi ; rm -f dependencies rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libddscf.a make clean Making clean in fast rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt solver testcheby testcarttrans testfmm if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libddscf.a ] ; then \ echo xlm_poles.o cheby.o fastj.o anlfit.o cart_trans.o gauleg.o solver.o vsint.o pot_shell.o fastj_direct.o fastj_range.o newfmm.o potential.o sint.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libddscf.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libddscf.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libddscf.a ; \ fi ; \ fi ; rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libddscf.a ] ; then \ echo comp4_bins.o rhf_dens_mo.o comp4_insert.o scf_sym_adap.o rhf_fock_2e.o scf_lindep.o ga_atom_blk.o scf.o scf_input.o schwarz_init.o vectors_inp.o int_1e_ga.o schwarz_pr.o ga_orth_mos.o schwarz_tidy.o int2e_balance.o vectors.o scf_sym_scr.o ga_cont_blk.o mull_pop.o matrix_exp.o scf_pstat.o schwarz_max.o movecs_proj.o movecs_rotate.o movecs_molden.o ao_fock_2e.o movecs_lock.o fock_2e.o fock_2e_et.o fock_2e_a.o print_aoints.o fock_2e_b.o fock_upd_blk.o fock_2e_cdf.o fock_get_blk.o scf_vec_guess.o rohf.o rohf_nr_sol.o rohf_wrap.o rohf_canon.o rohf_k2cf.o rohf_precon.o rohf_shift.o rohf_step.o rohf_rotate.o scf_get_info.o rohf_hscale.o fock_2e_file.o rohf_hxx.o rohf_fock.o rohf_fock2g.o scf_movecs.o rohf_h1e.o rohf_h2e.o rohf_hessv2.o rohf_dens.o movecs_phase.o riscf_fock.o riscf_init.o riscf_list.o riscf_tidy.o riscf_trans.o do_riscf.o riscf_dovecs.o rohf_scat.o uhf.o uhf_hessv.o fock_2e_rep.o uhf_hessv2.o print_integ_list.o print_1eints.o riscf_square.o riscf_io.o movecs_pr_anal.o rohf_lagr.o rohf_diis.o rhf_fock.o multipole.o ga_mat_to_vec.o movecs_frag.o localize.o int_dip_ga.o fock_xc.o fock_j_fit.o rohf_jkfac.o uhf_jkfac.o rohf_hessv3.o fock_2e_cam.o ga_get2eri.o scf_frozemb.o print_integrals.o rohf_hessv2_ext.o rohf_hessv3_ext.o uhf_hessv2_ext.o uhf_precond_ext.o scf_dump_evp_input.o cosmo_fock.o fock_2e_task.o fock_2e_slab.o fock_2e_lab.o fock_labscal.o fock_2e_c.o fock_scale.o fock_densc.o schwarz_atom.o comp4_ext.o schwarz_sh.o int2e_file.o ao_replicated.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libddscf.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libddscf.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libddscf.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in gradients /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libgradients.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libgradients.a ] ; then \ echo gradients.o grad_force.o grad1.o scf_gradient.o grad_dens.o grad_inp.o ga_reorder.o grad2.o grad_getdens.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libgradients.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libgradients.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libgradients.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in moints /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libmoints.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libmoints.a ] ; then \ echo atwtest.o direct_mp2.o mointdriver.o moints_1e.o moints_dbg.o moints_gsh1.o moints_mem.o moints_mp2.o moints_stats.o moints_full.o sifs0.o sifs1.o moints_cutil.o moints_aodisk.o moints_2x.o moints_6x.o moints_semi.o moints_aux2.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libmoints.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libmoints.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libmoints.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in nwdft /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I./include -I./grid -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies Making realclean in include rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/ rm: cannot remove '/build/reproducible-path/nwchem-7.2.3/lib/LINUX/': Is a directory make[4]: [../../config/makelib.h:358: realclean] Error 1 (ignored) make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/ ] ; then \ echo | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/ ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/ | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/ ; \ fi ; \ fi ; rm -f dependencies Making realclean in input_dft rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ] ; then \ echo dft_inpana.o dft_rdinput.o dft_input.o tol_inp.o grid_inp.o xc_inp.o conv_inp.o cdft_inp.o occup_input.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in scf_dft rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ] ; then \ echo dft_swapab.o dft_main0d.o dft_scf.o print_irrep_occp.o dft_fockbld.o dft_scfutil.o dft_symbr.o dft_pstat.o fukui.o dft_canorg.o dft_diagn.o dft_dump_info.o dft_fant.o dft_printinfo.o dft_fock_efield.o dft_frac_mo.o dft_nwmolden.o dft_spinflip.o dft_quickguess.o dft_dencvg.o dft_densm.o dft_invdiag.o dft_mxovl.o dft_mxspin_ovlp.o dft_s2_value.o dft_scfcvg.o diis_bld12.o diis_bsolve.o diis_core.o diis_driver.o diis_hamwgt.o dft_fdist_init.o cdft_util.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in scf_dft_cg rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ] ; then \ echo dft_cscf.o dft_cg_answer.o dft_cg_info.o dft_cg_guess.o dft_cg_solve.o dft_get_conv_info.o dft_roks_energy.o dft_roks_fock.o dft_roks_hessv_2e.o dft_roks_hessv.o dft_roks_hessv_xx.o dft_roks_nr_solve.o dft_roks_search_precond.o dft_roks_step_energy.o dft_uks_energy.o dft_uks_hessv_2e.o dft_uks_hessv.o dft_uks_nr_solve.o dft_uks_search_precond.o dft_uks_step_energy.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in so_dft rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ] ; then \ echo dft_scf_so.o dft_densmso.o dft_mxovlso.o grad_force_so.o dft_gradients_so.o vectors_so.o grad_dens_so.o grad1_so.o diis_driver_so.o diis_bsolve_so.o diis_bld12_so.o diis_core_so.o diis_hamwgt_so.o diis_refvec_so.o movecs_anal_so.o getv_coul.o getv_exch0.o getv_exchX.o getv_exchY.o getv_exchZ.o getv_dftxc.o sym_mo_adapt_so.o sym_char_tab_so.o scf_sym_adap_so.o sym_mo_ap_op_so.o sym_op_clsfy_so.o ga_orth_mos_so.o ga_orthog_so.o sym_op_cname_so.o grad_dens_so2.o dft_scf_utils_so.o dft_frac_mo_so.o xc_exso.o getv_coul_cd.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in coulomb rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ] ; then \ echo dft_3cincor.o dft_mem3c.o dft_fitcd.o dft_fitvc.o dft_genspm.o dft_get2eri.o dft_getspm.o dft_getvc.o dft_n3c.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in xc cat: /build/reproducible-path/nwchem-7.2.3/src/tools/build/global/src/ga-wapi.h: No such file or directory rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a make clean cat: /build/reproducible-path/nwchem-7.2.3/src/tools/build/global/src/ga-wapi.h: No such file or directory rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ] ; then \ echo xc_getv.o xc_getvxc.o xc_exact_pot.o xc_sicutil.o chk_dens.o xc_util.o xc_chkdispauto.o xc_vdw_init.o 2ndDerivB97.o xc_eval_basis.o a_dist.o eumac.o qdist.o scat_mat.o setACmat.o xc_becke88.o xc_dirac.o xc_bnl.o xc_dirac_screened.o xc_fitv.o xc_hfexch.o xc_lebedev.o xc_lyp88.o xc_perdew86.o xc_perdew91.o xc_pw91lda.o xc_pw91ldag.o xc_rhogen.o xc_tabcd.o xc_vwn_1.o xc_vwn_1_rpa.o xc_vwn_2.o xc_vwn_3.o xc_vwn_4.o xc_vwn_5.o xc_eval_fnl.o xc_fd.o xc_pbe96.o xc_hcth.o xc_xpbe96.o xc_xpw91.o xc_tarad.o xc_murakn.o xc_mitani.o xc_mitani_dmr.o xc_signf.o xc_gill96.o xc_xmpw91.o xc_xpkzb99.o xc_cpkzb99.o xc_cMpbe96.o xc_xtpss03.o xc_ctpss03.o xc_oep.o xc_sic_pert.o xc_sic.o localize_sic.o xc_optx.o xc_optc.o xc_atomblock.o xc_replicated.o xc_ft97.o xc_lb94.o xc_cs00.o xc_op.o xc_kop.o xc_bc95.o xc_xm05.o xc_cm05.o xc_xpw6.o xc_xvs98.o xc_cvs98.o xc_xm06.o xc_cm06.o xc_spbe96.o xc_kt1.o xc_ssbD_1.o xc_s12x.o xc_cams12x.o xc_camb88.o xc_att_xc.o xc_camxpbe96.o xc_camxlsd.o xc_xwpbe.o hse08fx.o xc_xsogga.o xc_xmvs15.o xc_xm11.o xc_xmn12.o xc_xmn15.o xc_csogga.o xc_cm11.o steric_energy.o xc_3rd_deriv.o xc_xpw86.o xc_xb86b.o xc_xdm.o ts_eval_fnl.o ts_tf.o ts_vw.o xc_xn12.o xc_xscan.o xc_cscan.o xc_xscanl.o xc_cscanl.o ts_pc.o xc_xncap.o xc_xncap.o xc_xr2scan.o xc_xr2scanl.o xc_cr2scan.o xc_cr2scanl.o xc_hcth_extra.o xc_rhogen_adft.o xc_tabcd_adft.o xc_vdw_main.o xc_vdw_util.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in util rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ] ; then \ echo ga_chol.o ga_inverse.o ga_chol_seq.o ga_inv_seq.o dft_invio.o dft_print_mats.o dft_save_mats.o dft_gather.o dft_header.o dft_mpole.o dft_scatter.o dft_tstamp.o dft_pstrace.o get_col.o movecs_log.o nbf_to_mbf.o dft_frozemb.o dft_frozemb_fde.o int_1e_fde.o sca_lab_mat.o dft_utilmap.o dft_genutils.o dft_cholinv.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in grid rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ] ; then \ echo grid_sic.o grid_checks.o grid_balance.o grid_rtrunc.o grid_atom_type_info.o grid_setquad.o grid_setrad.o grid_setang.o grid_invariant.o grid_list.o grid_setspac_params.o grid_acc_def.o grid_memory.o grid_update_rtdb.o grid_tasks.o grid_gen_pts.o grid_setspac.o grid_neighb.o grid_cleanup.o grid_gaussq.o grid_finpts.o grid_init.o grid_loop.o grid_xcfit.o dftg_loop.o grid_pscreen.o grid_sphere.o grid_ssw.o grid_sswold.o grid_beckew.o grid_signf.o grid_quadvw.o grid_quadvw1.o grid_bucket.o grid_utils.o grid_sympts.o grid_qpts.o grid_quadv0.o grid_quadv0a.o grid_quadv0b.o grid_quadvc.o grid_file.o grid_eaf.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in dftgrad rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ] ; then \ echo dft_grad_top.o dftg_getxc.o dft_gradients.o grad_dft.o dftg_getcden.o dftg_getxden.o dftg_gridpart.o dftg_gridv0a.o dftg_gridv0.o dftg_gridv0b.o dftg_griddo.o dftg_cdfit.o dftg_quadv0b.o dftg_grad2.o dint_block_j.o j_nucder_gen.o dftg_beckew.o dftg_wderiv.o dftg_gridssw.o dftg_gridsswold.o dftg_signf.o dftg_quadv0b_adft.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in lr_tddft rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ] ; then \ echo tddft_energy.o tddft_input.o tddft_init.o tddft_memory.o tddft_iguess.o tddft_dump.o tddft_davidson.o tddft_transfm.o tddft_contract.o tddft_epsilon.o tddft_subspace.o tddft_diagon.o tddft_residual.o tddft_analysis.o tddft_dftinit.o tddft_finalize.o tddft_schmidt.o tddft_fold.o tddft_bdtensor.o tddft_patch.o tddft_civecs_phase.o tddft_oscstr.o tddft_checkpoint.o tddft_restart.o tddft_s2.o tddft_simpleso.o tddft_lanczos.o tddft_lanczos_tda.o tddft_dipole.o tddft_prod_v.o tddft_basis.o tddft_fock_fit.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in lr_tddft_grad rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ] ; then \ echo tddft_gradient.o tddft_grad_init.o tddft_grad_input.o tddft_grad_finalize.o tddft_grad_print_info.o tddft_grad_ints.o tddft_grad_print_header.o tddft_grad_e.o tddft_grad_root_e.o tddft_grad_mo.o tddft_grad_xy.o tddft_grad_load_mo.o tddft_grad_load_xy.o tddft_grad_tp.o tddft_grad_compute_t.o tddft_grad_r.o tddft_grad_compute_r.o tddft_grad_trans_mo2ao.o tddft_grad_trans_ao2mo.o tddft_grad_mat_to_vec.o tddft_grad_solve.o tddft_grad_epsilon.o tddft_grad_solve_product.o tddft_grad_solve_precond.o tddft_grad_compute_p.o tddft_grad_compute_w.o tddft_grad_g.o tddft_grad_compute_dao.o tddft_grad_get_dens.o tddft_grad_compute_g.o tddft_grad_grad_1e.o tddft_grad_grad_2e.o tddft_grad_make_2pdm.o tddft_grad_print_result.o tddft_grad_print_array.o tddft_grad_compute_energy.o tddft_grad_anti_symmetrize.o tddft_grad_gxc.o tddft_grad_irreg_acc.o tddft_grad_fxc_l.o tddft_grad_fix_exc.o tddft_grad_irreg_acc.o tddft_grad_store_gradient.o tddft_grad_util_print.o tddft_grad_solve_load_x.o tddft_grad_solve_save_x.o tddft_grad_dxcdmat.o tddft_grad_dfxc.o tddft_grad_quadv0b.o tddft_grad_dvxc.o tddft_grad_mpole.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in zora rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ] ; then \ echo dft_zora_utils.o dft_zora_utils_so.o dft_zora_rhos.o dft_zora_rhos_so.o gridNuclearPotential.o gridHartreePotential.o gridQpqPotential.o grid_moments.o zora_getv_EFGZ4_SR.o calc_zora_EFGZ4_SR.o zora_getv_EFGZ4_SO.o calc_zora_EFGZ4_SO.o dft_zora_NMR.o zora_getv_NMRCS_SR.o calc_zora_NMRCS_SR.o dft_zora_EPR.o dft_zora_EPR-NMR_tools.o zora_getv_EPR.o calc_zora_EPR.o dft_zora_Hyperfine.o zora_getv_HFine.o calc_zora_HFine.o zora_getv_sf.o zora_getv_so.o calc_EFG.o calc_zora_sf.o calc_zora_so.o calc_zora_facs.o get_ints_zora.o zora_recalc.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in spec rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ] ; then \ echo dft_vspec.o dft_vspec_so.o dft_xps.o dft_polfromsos.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in rt_tddft Making realclean in matutils rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ] ; then \ echo convert_d2z.o convert_z2d.o pack_buffer2ga.o pack_ga2buffer.o matutils.o dmat_io.o zmat_diag.o zmat_inv.o zmat_checksum.o zmat_spectral_range.o zmat_max_abs_elem.o zmat_compare.o elem_compare.o calc_array_partitioning.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in rtutils rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ] ; then \ echo rt_tddft_debug.o rt_tddft_header.o rt_tddft_output.o rt_tddft_calc.o rt_tddft_movecs_gs.o rt_tddft_movecs_import.o rt_tddft_moocc.o rt_tddft_atpoint.o rt_tddft_snapshot.o rt_tddft_geom_mask.o rt_tddft_estimate_rem.o rt_tddft_vec_quad.o rt_tddft_excite.o rt_tddft_checkpoint.o rt_tddft_zora_scale.o rt_tddft_project.o rt_tddft_zdens_tot_movecs.o rt_tddft_restart.o rt_tddft_mocap.o rt_tddft_calc_dip_contribs.o rt_tddft_spatialcap.o rt_tddft_spatial_potential.o rt_tddft_complex_evals.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in input rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ] ; then \ echo rt_tddft_input_put_defaults.o rt_tddft_input_field.o rt_tddft_input_print.o rt_tddft_input_excite.o rt_tddft_input_tolerances.o rt_tddft_input_visualization.o rt_tddft_input_mocap.o rt_tddft_input_spatialcap.o rt_tddft_input.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in init rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ] ; then \ echo rt_tddft_init_coulcdfit.o rt_tddft_init_zora.o rt_tddft_init_dip_quad_ints.o rt_tddft_init_fock2e.o rt_tddft_init_geoms.o rt_tddft_init_rtdb.o rt_tddft_init_check_params.o rt_tddft_init_overlap_canorg.o rt_tddft_init_common.o rt_tddft_clean.o task_rt_tddft.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in canorg rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ] ; then \ echo canorg_check.o canorg_init.o canorg_clean.o canorg_trans.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in propagators rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ] ; then \ echo exp_diag.o exp_pseries.o prop_euler.o prop_magnus_exp_bch.o prop_magnus_exp_bch_scaled.o prop_magnus_ord2_interpol.o prop_magnus_ord2_step.o prop_rk4.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in closedshell rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ] ; then \ echo zfock_cs_build.o zfock_cs_core.o zfock_cs_core_scalarzora.o zfock_cs_coulcdfit.o zfock_cs_coul_exchre.o zfock_cs_coul.o zfock_cs_dftxc.o zfock_cs_exch.o zfock_cs_exchim.o rt_tddft_cs_init.o rt_tddft_cs_confirm.o rt_tddft_cs_checkpoint.o rt_tddft_cs_restart.o rt_tddft_cs_prop.o rt_tddft_cs_tdfock.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in openshell rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ] ; then \ echo zfock_os_build.o zfock_os_core.o zfock_os_core_scalarzora.o zfock_os_coul.o zfock_os_coulcdfit.o zfock_os_exch.o zfock_os_dftxc.o rt_tddft_os_init.o rt_tddft_os_confirm.o rt_tddft_os_prop.o rt_tddft_os_tdfock.o rt_tddft_os_checkpoint.o rt_tddft_os_print.o rt_tddft_os_restart.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ; \ fi ; \ fi ; rm -f dependencies rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a make clean Making clean in matutils rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ] ; then \ echo convert_d2z.o convert_z2d.o pack_buffer2ga.o pack_ga2buffer.o matutils.o dmat_io.o zmat_diag.o zmat_inv.o zmat_checksum.o zmat_spectral_range.o zmat_max_abs_elem.o zmat_compare.o elem_compare.o calc_array_partitioning.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ; \ fi ; \ fi ; Making clean in rtutils rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ] ; then \ echo rt_tddft_debug.o rt_tddft_header.o rt_tddft_output.o rt_tddft_calc.o rt_tddft_movecs_gs.o rt_tddft_movecs_import.o rt_tddft_moocc.o rt_tddft_atpoint.o rt_tddft_snapshot.o rt_tddft_geom_mask.o rt_tddft_estimate_rem.o rt_tddft_vec_quad.o rt_tddft_excite.o rt_tddft_checkpoint.o rt_tddft_zora_scale.o rt_tddft_project.o rt_tddft_zdens_tot_movecs.o rt_tddft_restart.o rt_tddft_mocap.o rt_tddft_calc_dip_contribs.o rt_tddft_spatialcap.o rt_tddft_spatial_potential.o rt_tddft_complex_evals.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ; \ fi ; \ fi ; Making clean in input rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ] ; then \ echo rt_tddft_input_put_defaults.o rt_tddft_input_field.o rt_tddft_input_print.o rt_tddft_input_excite.o rt_tddft_input_tolerances.o rt_tddft_input_visualization.o rt_tddft_input_mocap.o rt_tddft_input_spatialcap.o rt_tddft_input.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ; \ fi ; \ fi ; Making clean in init rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ] ; then \ echo rt_tddft_init_coulcdfit.o rt_tddft_init_zora.o rt_tddft_init_dip_quad_ints.o rt_tddft_init_fock2e.o rt_tddft_init_geoms.o rt_tddft_init_rtdb.o rt_tddft_init_check_params.o rt_tddft_init_overlap_canorg.o rt_tddft_init_common.o rt_tddft_clean.o task_rt_tddft.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ; \ fi ; \ fi ; Making clean in canorg rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ] ; then \ echo canorg_check.o canorg_init.o canorg_clean.o canorg_trans.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ; \ fi ; \ fi ; Making clean in propagators rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ] ; then \ echo exp_diag.o exp_pseries.o prop_euler.o prop_magnus_exp_bch.o prop_magnus_exp_bch_scaled.o prop_magnus_ord2_interpol.o prop_magnus_ord2_step.o prop_rk4.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ; \ fi ; \ fi ; Making clean in closedshell rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ] ; then \ echo zfock_cs_build.o zfock_cs_core.o zfock_cs_core_scalarzora.o zfock_cs_coulcdfit.o zfock_cs_coul_exchre.o zfock_cs_coul.o zfock_cs_dftxc.o zfock_cs_exch.o zfock_cs_exchim.o rt_tddft_cs_init.o rt_tddft_cs_confirm.o rt_tddft_cs_checkpoint.o rt_tddft_cs_restart.o rt_tddft_cs_prop.o rt_tddft_cs_tdfock.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ; \ fi ; \ fi ; Making clean in openshell rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ] ; then \ echo zfock_os_build.o zfock_os_core.o zfock_os_core_scalarzora.o zfock_os_coul.o zfock_os_coulcdfit.o zfock_os_exch.o zfock_os_dftxc.o rt_tddft_os_init.o rt_tddft_os_confirm.o rt_tddft_os_prop.o rt_tddft_os_tdfock.o rt_tddft_os_checkpoint.o rt_tddft_os_print.o rt_tddft_os_restart.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ; \ fi ; \ fi ; rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ] ; then \ echo rt_tddft.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in libxc rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ] ; then \ echo nwchem_libxc_read.o nwchem_libxc_util.o nwchem_libxc_compute.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in x2c rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ] ; then \ echo calc_x2c_w_scalar.o x2c_getw_scalar.o x2c_getw_efg_scalar.o x2c_getw_moment_scalar.o calc_x2c_1e_scalar_ga.o calc_x2c_efg_scalar.o calc_x2c_moment_scalar.o calc_x2c_wefg_scalar.o calc_x2c_wmoment_scalar.o calc_x2c_hfc_scalar.o write_x2c_pc_dip.o read_x2c_pc_dip.o x2c_utils.o x2c_scf.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ; \ fi ; \ fi ; rm -f dependencies rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a make clean Making clean in include rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/ ] ; then \ echo | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/ ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/ | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/ ; \ fi ; \ fi ; Making clean in input_dft rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ] ; then \ echo dft_inpana.o dft_rdinput.o dft_input.o tol_inp.o grid_inp.o xc_inp.o conv_inp.o cdft_inp.o occup_input.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ; \ fi ; \ fi ; Making clean in scf_dft rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ] ; then \ echo dft_swapab.o dft_main0d.o dft_scf.o print_irrep_occp.o dft_fockbld.o dft_scfutil.o dft_symbr.o dft_pstat.o fukui.o dft_canorg.o dft_diagn.o dft_dump_info.o dft_fant.o dft_printinfo.o dft_fock_efield.o dft_frac_mo.o dft_nwmolden.o dft_spinflip.o dft_quickguess.o dft_dencvg.o dft_densm.o dft_invdiag.o dft_mxovl.o dft_mxspin_ovlp.o dft_s2_value.o dft_scfcvg.o diis_bld12.o diis_bsolve.o diis_core.o diis_driver.o diis_hamwgt.o dft_fdist_init.o cdft_util.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ; \ fi ; \ fi ; Making clean in scf_dft_cg rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ] ; then \ echo dft_cscf.o dft_cg_answer.o dft_cg_info.o dft_cg_guess.o dft_cg_solve.o dft_get_conv_info.o dft_roks_energy.o dft_roks_fock.o dft_roks_hessv_2e.o dft_roks_hessv.o dft_roks_hessv_xx.o dft_roks_nr_solve.o dft_roks_search_precond.o dft_roks_step_energy.o dft_uks_energy.o dft_uks_hessv_2e.o dft_uks_hessv.o dft_uks_nr_solve.o dft_uks_search_precond.o dft_uks_step_energy.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ; \ fi ; \ fi ; Making clean in so_dft rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ] ; then \ echo dft_scf_so.o dft_densmso.o dft_mxovlso.o grad_force_so.o dft_gradients_so.o vectors_so.o grad_dens_so.o grad1_so.o diis_driver_so.o diis_bsolve_so.o diis_bld12_so.o diis_core_so.o diis_hamwgt_so.o diis_refvec_so.o movecs_anal_so.o getv_coul.o getv_exch0.o getv_exchX.o getv_exchY.o getv_exchZ.o getv_dftxc.o sym_mo_adapt_so.o sym_char_tab_so.o scf_sym_adap_so.o sym_mo_ap_op_so.o sym_op_clsfy_so.o ga_orth_mos_so.o ga_orthog_so.o sym_op_cname_so.o grad_dens_so2.o dft_scf_utils_so.o dft_frac_mo_so.o xc_exso.o getv_coul_cd.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ; \ fi ; \ fi ; Making clean in coulomb rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ] ; then \ echo dft_3cincor.o dft_mem3c.o dft_fitcd.o dft_fitvc.o dft_genspm.o dft_get2eri.o dft_getspm.o dft_getvc.o dft_n3c.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ; \ fi ; \ fi ; Making clean in xc cat: /build/reproducible-path/nwchem-7.2.3/src/tools/build/global/src/ga-wapi.h: No such file or directory rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ] ; then \ echo xc_getv.o xc_getvxc.o xc_exact_pot.o xc_sicutil.o chk_dens.o xc_util.o xc_chkdispauto.o xc_vdw_init.o 2ndDerivB97.o xc_eval_basis.o a_dist.o eumac.o qdist.o scat_mat.o setACmat.o xc_becke88.o xc_dirac.o xc_bnl.o xc_dirac_screened.o xc_fitv.o xc_hfexch.o xc_lebedev.o xc_lyp88.o xc_perdew86.o xc_perdew91.o xc_pw91lda.o xc_pw91ldag.o xc_rhogen.o xc_tabcd.o xc_vwn_1.o xc_vwn_1_rpa.o xc_vwn_2.o xc_vwn_3.o xc_vwn_4.o xc_vwn_5.o xc_eval_fnl.o xc_fd.o xc_pbe96.o xc_hcth.o xc_xpbe96.o xc_xpw91.o xc_tarad.o xc_murakn.o xc_mitani.o xc_mitani_dmr.o xc_signf.o xc_gill96.o xc_xmpw91.o xc_xpkzb99.o xc_cpkzb99.o xc_cMpbe96.o xc_xtpss03.o xc_ctpss03.o xc_oep.o xc_sic_pert.o xc_sic.o localize_sic.o xc_optx.o xc_optc.o xc_atomblock.o xc_replicated.o xc_ft97.o xc_lb94.o xc_cs00.o xc_op.o xc_kop.o xc_bc95.o xc_xm05.o xc_cm05.o xc_xpw6.o xc_xvs98.o xc_cvs98.o xc_xm06.o xc_cm06.o xc_spbe96.o xc_kt1.o xc_ssbD_1.o xc_s12x.o xc_cams12x.o xc_camb88.o xc_att_xc.o xc_camxpbe96.o xc_camxlsd.o xc_xwpbe.o hse08fx.o xc_xsogga.o xc_xmvs15.o xc_xm11.o xc_xmn12.o xc_xmn15.o xc_csogga.o xc_cm11.o steric_energy.o xc_3rd_deriv.o xc_xpw86.o xc_xb86b.o xc_xdm.o ts_eval_fnl.o ts_tf.o ts_vw.o xc_xn12.o xc_xscan.o xc_cscan.o xc_xscanl.o xc_cscanl.o ts_pc.o xc_xncap.o xc_xncap.o xc_xr2scan.o xc_xr2scanl.o xc_cr2scan.o xc_cr2scanl.o xc_hcth_extra.o xc_rhogen_adft.o xc_tabcd_adft.o xc_vdw_main.o xc_vdw_util.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ; \ fi ; \ fi ; Making clean in util rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ] ; then \ echo ga_chol.o ga_inverse.o ga_chol_seq.o ga_inv_seq.o dft_invio.o dft_print_mats.o dft_save_mats.o dft_gather.o dft_header.o dft_mpole.o dft_scatter.o dft_tstamp.o dft_pstrace.o get_col.o movecs_log.o nbf_to_mbf.o dft_frozemb.o dft_frozemb_fde.o int_1e_fde.o sca_lab_mat.o dft_utilmap.o dft_genutils.o dft_cholinv.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ; \ fi ; \ fi ; Making clean in grid rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ] ; then \ echo grid_sic.o grid_checks.o grid_balance.o grid_rtrunc.o grid_atom_type_info.o grid_setquad.o grid_setrad.o grid_setang.o grid_invariant.o grid_list.o grid_setspac_params.o grid_acc_def.o grid_memory.o grid_update_rtdb.o grid_tasks.o grid_gen_pts.o grid_setspac.o grid_neighb.o grid_cleanup.o grid_gaussq.o grid_finpts.o grid_init.o grid_loop.o grid_xcfit.o dftg_loop.o grid_pscreen.o grid_sphere.o grid_ssw.o grid_sswold.o grid_beckew.o grid_signf.o grid_quadvw.o grid_quadvw1.o grid_bucket.o grid_utils.o grid_sympts.o grid_qpts.o grid_quadv0.o grid_quadv0a.o grid_quadv0b.o grid_quadvc.o grid_file.o grid_eaf.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ; \ fi ; \ fi ; Making clean in dftgrad rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ] ; then \ echo dft_grad_top.o dftg_getxc.o dft_gradients.o grad_dft.o dftg_getcden.o dftg_getxden.o dftg_gridpart.o dftg_gridv0a.o dftg_gridv0.o dftg_gridv0b.o dftg_griddo.o dftg_cdfit.o dftg_quadv0b.o dftg_grad2.o dint_block_j.o j_nucder_gen.o dftg_beckew.o dftg_wderiv.o dftg_gridssw.o dftg_gridsswold.o dftg_signf.o dftg_quadv0b_adft.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ; \ fi ; \ fi ; Making clean in lr_tddft rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ] ; then \ echo tddft_energy.o tddft_input.o tddft_init.o tddft_memory.o tddft_iguess.o tddft_dump.o tddft_davidson.o tddft_transfm.o tddft_contract.o tddft_epsilon.o tddft_subspace.o tddft_diagon.o tddft_residual.o tddft_analysis.o tddft_dftinit.o tddft_finalize.o tddft_schmidt.o tddft_fold.o tddft_bdtensor.o tddft_patch.o tddft_civecs_phase.o tddft_oscstr.o tddft_checkpoint.o tddft_restart.o tddft_s2.o tddft_simpleso.o tddft_lanczos.o tddft_lanczos_tda.o tddft_dipole.o tddft_prod_v.o tddft_basis.o tddft_fock_fit.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ; \ fi ; \ fi ; Making clean in lr_tddft_grad rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ] ; then \ echo tddft_gradient.o tddft_grad_init.o tddft_grad_input.o tddft_grad_finalize.o tddft_grad_print_info.o tddft_grad_ints.o tddft_grad_print_header.o tddft_grad_e.o tddft_grad_root_e.o tddft_grad_mo.o tddft_grad_xy.o tddft_grad_load_mo.o tddft_grad_load_xy.o tddft_grad_tp.o tddft_grad_compute_t.o tddft_grad_r.o tddft_grad_compute_r.o tddft_grad_trans_mo2ao.o tddft_grad_trans_ao2mo.o tddft_grad_mat_to_vec.o tddft_grad_solve.o tddft_grad_epsilon.o tddft_grad_solve_product.o tddft_grad_solve_precond.o tddft_grad_compute_p.o tddft_grad_compute_w.o tddft_grad_g.o tddft_grad_compute_dao.o tddft_grad_get_dens.o tddft_grad_compute_g.o tddft_grad_grad_1e.o tddft_grad_grad_2e.o tddft_grad_make_2pdm.o tddft_grad_print_result.o tddft_grad_print_array.o tddft_grad_compute_energy.o tddft_grad_anti_symmetrize.o tddft_grad_gxc.o tddft_grad_irreg_acc.o tddft_grad_fxc_l.o tddft_grad_fix_exc.o tddft_grad_irreg_acc.o tddft_grad_store_gradient.o tddft_grad_util_print.o tddft_grad_solve_load_x.o tddft_grad_solve_save_x.o tddft_grad_dxcdmat.o tddft_grad_dfxc.o tddft_grad_quadv0b.o tddft_grad_dvxc.o tddft_grad_mpole.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ; \ fi ; \ fi ; Making clean in zora rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ] ; then \ echo dft_zora_utils.o dft_zora_utils_so.o dft_zora_rhos.o dft_zora_rhos_so.o gridNuclearPotential.o gridHartreePotential.o gridQpqPotential.o grid_moments.o zora_getv_EFGZ4_SR.o calc_zora_EFGZ4_SR.o zora_getv_EFGZ4_SO.o calc_zora_EFGZ4_SO.o dft_zora_NMR.o zora_getv_NMRCS_SR.o calc_zora_NMRCS_SR.o dft_zora_EPR.o dft_zora_EPR-NMR_tools.o zora_getv_EPR.o calc_zora_EPR.o dft_zora_Hyperfine.o zora_getv_HFine.o calc_zora_HFine.o zora_getv_sf.o zora_getv_so.o calc_EFG.o calc_zora_sf.o calc_zora_so.o calc_zora_facs.o get_ints_zora.o zora_recalc.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ; \ fi ; \ fi ; Making clean in spec rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ] ; then \ echo dft_vspec.o dft_vspec_so.o dft_xps.o dft_polfromsos.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ; \ fi ; \ fi ; Making clean in rt_tddft Making clean in matutils rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ] ; then \ echo convert_d2z.o convert_z2d.o pack_buffer2ga.o pack_ga2buffer.o matutils.o dmat_io.o zmat_diag.o zmat_inv.o zmat_checksum.o zmat_spectral_range.o zmat_max_abs_elem.o zmat_compare.o elem_compare.o calc_array_partitioning.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ; \ fi ; \ fi ; Making clean in rtutils rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ] ; then \ echo rt_tddft_debug.o rt_tddft_header.o rt_tddft_output.o rt_tddft_calc.o rt_tddft_movecs_gs.o rt_tddft_movecs_import.o rt_tddft_moocc.o rt_tddft_atpoint.o rt_tddft_snapshot.o rt_tddft_geom_mask.o rt_tddft_estimate_rem.o rt_tddft_vec_quad.o rt_tddft_excite.o rt_tddft_checkpoint.o rt_tddft_zora_scale.o rt_tddft_project.o rt_tddft_zdens_tot_movecs.o rt_tddft_restart.o rt_tddft_mocap.o rt_tddft_calc_dip_contribs.o rt_tddft_spatialcap.o rt_tddft_spatial_potential.o rt_tddft_complex_evals.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ; \ fi ; \ fi ; Making clean in input rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ] ; then \ echo rt_tddft_input_put_defaults.o rt_tddft_input_field.o rt_tddft_input_print.o rt_tddft_input_excite.o rt_tddft_input_tolerances.o rt_tddft_input_visualization.o rt_tddft_input_mocap.o rt_tddft_input_spatialcap.o rt_tddft_input.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ; \ fi ; \ fi ; Making clean in init rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ] ; then \ echo rt_tddft_init_coulcdfit.o rt_tddft_init_zora.o rt_tddft_init_dip_quad_ints.o rt_tddft_init_fock2e.o rt_tddft_init_geoms.o rt_tddft_init_rtdb.o rt_tddft_init_check_params.o rt_tddft_init_overlap_canorg.o rt_tddft_init_common.o rt_tddft_clean.o task_rt_tddft.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ; \ fi ; \ fi ; Making clean in canorg rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ] ; then \ echo canorg_check.o canorg_init.o canorg_clean.o canorg_trans.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ; \ fi ; \ fi ; Making clean in propagators rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ] ; then \ echo exp_diag.o exp_pseries.o prop_euler.o prop_magnus_exp_bch.o prop_magnus_exp_bch_scaled.o prop_magnus_ord2_interpol.o prop_magnus_ord2_step.o prop_rk4.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ; \ fi ; \ fi ; Making clean in closedshell rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ] ; then \ echo zfock_cs_build.o zfock_cs_core.o zfock_cs_core_scalarzora.o zfock_cs_coulcdfit.o zfock_cs_coul_exchre.o zfock_cs_coul.o zfock_cs_dftxc.o zfock_cs_exch.o zfock_cs_exchim.o rt_tddft_cs_init.o rt_tddft_cs_confirm.o rt_tddft_cs_checkpoint.o rt_tddft_cs_restart.o rt_tddft_cs_prop.o rt_tddft_cs_tdfock.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ; \ fi ; \ fi ; Making clean in openshell rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ] ; then \ echo zfock_os_build.o zfock_os_core.o zfock_os_core_scalarzora.o zfock_os_coul.o zfock_os_coulcdfit.o zfock_os_exch.o zfock_os_dftxc.o rt_tddft_os_init.o rt_tddft_os_confirm.o rt_tddft_os_prop.o rt_tddft_os_tdfock.o rt_tddft_os_checkpoint.o rt_tddft_os_print.o rt_tddft_os_restart.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ; \ fi ; \ fi ; rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ] ; then \ echo rt_tddft.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ; \ fi ; \ fi ; Making clean in libxc rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ] ; then \ echo nwchem_libxc_read.o nwchem_libxc_util.o nwchem_libxc_compute.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ; \ fi ; \ fi ; Making clean in x2c rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ] ; then \ echo calc_x2c_w_scalar.o x2c_getw_scalar.o x2c_getw_efg_scalar.o x2c_getw_moment_scalar.o calc_x2c_1e_scalar_ga.o calc_x2c_efg_scalar.o calc_x2c_moment_scalar.o calc_x2c_wefg_scalar.o calc_x2c_wmoment_scalar.o calc_x2c_hfc_scalar.o write_x2c_pc_dip.o read_x2c_pc_dip.o x2c_utils.o x2c_scf.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ; \ fi ; \ fi ; rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ] ; then \ echo nwdft.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in rimp2 /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/librimp2.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/librimp2.a ] ; then \ echo rimp2_v_e2.o mk_1d_shdist.o ga_by_shells.o xf3ci_step12.o xf3ci_step3.o xform_3cints.o occ_ranges.o rimp2_xf.o close_3ci.o open_3ci.o put_3cints.o get_3cints.o rimp2.o dgecop.o lnblnk.o max_v_diag.o rimp2_parm.o rimp2_timers.o pr_corr_map.o prog_report.o xf3ci_mem12.o iamax.o rimp2_e_mem.o rimp2_denom.o sum_pairs.o xf3ci_s12a.o xf3ci_s12b.o eval_3ci.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/librimp2.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/librimp2.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/librimp2.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in stepper /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libstepper.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libstepper.a ] ; then \ echo stpr_cheker.o stpr_chkhess.o stpr_clnstp.o stpr_cneed.o stpr_cross.o stpr_driver.o stpr_fndmde.o stpr_formup.o stpr_gmass.o stpr_hesupd.o stpr_hmass.o stpr_inihes.o stpr_face.o stpr_locate.o stpr_matout.o stpr_mgeom.o stpr_mkstep.o stpr_mktri.o stpr_output.o stpr_place.o stpr_pmat.o stpr_prntpd.o stpr_projec.o stpr_putbck.o stpr_readsq.o stpr_save.o stpr_setmass.o stpr_stepcor.o stpr_stepper.o stpr_sumstc.o stpr_tprntd.o stpr_uprcase.o stpr_wlkchk.o stpr_wrtsq.o stpr_walk.o stpr_datestp.o distang.o stpr_gh_at.o stpr_gen_aux.o stpr_filenames.o stepper_inp.o stpr_partit.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libstepper.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libstepper.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libstepper.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in driver /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libdriver.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libdriver.a ] ; then \ echo opt_drv.o oniom.o lbfgs.o lbfgs-b.o lbfgs-b_driver.o lbfgs_driver.o lbfgs_utils.o socket_driver.o driver_input.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libdriver.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libdriver.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libdriver.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in optim /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies Making realclean in deloc rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/liboptim.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/liboptim.a ] ; then \ echo deloc_driver.o deloc.o deloc_utils.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/liboptim.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/liboptim.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/liboptim.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in mepgs rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/liboptim.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/liboptim.a ] ; then \ echo mepgs_drv.o mepgs_input.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/liboptim.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/liboptim.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/liboptim.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in tropt rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/liboptim.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/liboptim.a ] ; then \ echo tropt_drv.o tropt_input.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/liboptim.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/liboptim.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/liboptim.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in neb rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/liboptim.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/liboptim.a ] ; then \ echo neb_input.o neb_drv.o neb_utils.o bead_list.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/liboptim.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/liboptim.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/liboptim.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in string rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/liboptim.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/liboptim.a ] ; then \ echo string.o string_input.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/liboptim.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/liboptim.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/liboptim.a ; \ fi ; \ fi ; rm -f dependencies rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/liboptim.a make clean Making clean in deloc rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/liboptim.a ] ; then \ echo deloc_driver.o deloc.o deloc_utils.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/liboptim.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/liboptim.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/liboptim.a ; \ fi ; \ fi ; Making clean in mepgs rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/liboptim.a ] ; then \ echo mepgs_drv.o mepgs_input.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/liboptim.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/liboptim.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/liboptim.a ; \ fi ; \ fi ; Making clean in tropt rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/liboptim.a ] ; then \ echo tropt_drv.o tropt_input.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/liboptim.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/liboptim.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/liboptim.a ; \ fi ; \ fi ; Making clean in neb rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/liboptim.a ] ; then \ echo neb_input.o neb_drv.o neb_utils.o bead_list.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/liboptim.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/liboptim.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/liboptim.a ; \ fi ; \ fi ; Making clean in string rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/liboptim.a ] ; then \ echo string.o string_input.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/liboptim.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/liboptim.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/liboptim.a ; \ fi ; \ fi ; rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/liboptim.a ] ; then \ echo | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/liboptim.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/liboptim.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/liboptim.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in cphf /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libcphf.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libcphf.a ] ; then \ echo cphf.o cphf_poliz.o cphf_solve.o cphf_solve2.o cphf_solve3.o cphf_solve4.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libcphf.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libcphf.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libcphf.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in ccsd /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libccsd.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libccsd.a ] ; then \ echo ccden_driver.o ccden_interm2.o ccden_1pdm.o ccsd_driver.o ccsd_sortmo.o geaxpy.o ccden_2pdma.o ccden_2pdmb.o ccsd_mktau_ga.o ccden_interm4.o aoccsd2.o ccsd_itm.o ccsd_itm_omp.o ccsd_t2pm.o ccsd_pampt2.o ccsd_pampt3.o ccsd_idx1.o ccsd_idx2.o ccsd_idx34.o ccsd_tengy.o ccsd_trpdrv.o ccsd_trpdrv_nb.o ccsd_trpdrv_omp.o ccsd_trpdrv_omp_mixprec.o moints_trp.o ccsd.o ccsd_aux.o ccsd_get_param.o ccsd_iterdrv2.o ccsd_mktask.o ccsd_mkt2.o ccsd_pdiis.o ccsd_trpmo.o ccsd_rdtrpo.o qstat.o cputime.o rddcom.o ccsd_input.o ccsd_graddrv.o ccsd_zvecs.o ccsd_pzamp.o ccsd_zsig1.o ccsd_zsig2.o ccsd_z2pm.o ccsd_tzinta.o ccsd_tzintb.o ccsd_mem.o ccsd_pstat.o convert_single_double.o ccsd_aosig.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libccsd.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libccsd.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libccsd.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in vib /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libvib.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libvib.a ] ; then \ echo vib_bcalc.o vib_bend.o vib_bstr.o vib_cebdab.o vib_chkhess.o vib_clean.o vib_cross.o vib_dsquar.o vib_dtrngl.o vib_eckart.o vib_gtors.o vib_hmass.o vib_libe.o vib_nmass.o vib_prdata.o vib_prntpd.o vib_rdinp.o vib_setup.o vib_tors.o vib_transp.o vib_vib.o vib_wmatrix.o vib_wrtfreq.o vib_zmatin.o vib_intense.o vib_istep.o vib_thermo.o vib_phonon.o vib_zone_input.o vib_input.o vib_callg.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libvib.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libvib.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libvib.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in mcscf /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I../ddscf -I./detci -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies Making realclean in detci rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libmcscf.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libmcscf.a ] ; then \ echo detci_aux.o detci_intf.o detci_dens.o detci_diag.o detci_sigma.o detci_spin.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libmcscf.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libmcscf.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libmcscf.a ; \ fi ; \ fi ; rm -f dependencies rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libmcscf.a make clean Making clean in detci rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libmcscf.a ] ; then \ echo detci_aux.o detci_intf.o detci_dens.o detci_diag.o detci_sigma.o detci_spin.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libmcscf.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libmcscf.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libmcscf.a ; \ fi ; \ fi ; rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libmcscf.a ] ; then \ echo mcscf.o mcscf_b.o mcscf_aux.o mcscf_ci.o mcscf_etr.o mcscf_fcore.o mcscf_fock.o mcscf_hdiag.o mcscf_ohv.o mcscf_ohv1e.o mcscf_ohv2e.o mcscf_ohvao.o mcscf_ohvmo.o mcscf_orb.o mcscf_prcnd.o mcscf_debug.o mcscf_input.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libmcscf.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libmcscf.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libmcscf.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in prepar /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libprepar.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libprepar.a ] ; then \ echo prepar.o pre_admin.o pre_align.o pre_ang.o pre_atmscn.o pre_atnam.o pre_atnum.o pre_atom_index.o pre_atrad.o pre_atype.o pre_base.o pre_bnd.o pre_bonds.o pre_boxsiz.o pre_center.o pre_charge.o pre_check.o pre_collaps.o pre_crop.o pre_dih.o pre_dihimp.o pre_dihsel.o pre_dimens.o pre_disres.o pre_dummy.o pre_equiv.o pre_excl.o pre_ffield.o pre_fix.o pre_frgsiz.o pre_frgrd.o pre_gensgm.o pre_his.o pre_hnames.o pre_hybrid.o pre_imp.o pre_input.o pre_links.o pre_master.o pre_merge.o pre_misfit.o pre_mkfrg.o pre_mklist.o pre_mknoe.o pre_mkrst.o pre_mkseq.o pre_mksgm.o pre_mktop.o pre_modify.o pre_multip.o pre_namiup.o pre_natyps.o pre_nonbon.o pre_nucleic.o pre_orient.o pre_params.o pre_parcnv.o pre_paths.o pre_paths2.o pre_pdbseq.o pre_pdbsiz.o pre_protein.o pre_rdgeom.o pre_rdpdb.o pre_rstmod.o pre_rdrst.o pre_rdseq.o pre_rdsgm.o pre_removw.o pre_rename.o pre_repeat.o pre_rot.o pre_rotate.o pre_rstsiz.o pre_rtdbin.o pre_rtdbsq.o pre_select.o pre_seqsiz.o pre_sgmfil.o pre_sgmndx.o pre_sgmnum.o pre_sgmsiz.o pre_short.o pre_slvnum.o pre_slvrd.o pre_slvsiz.o pre_solvat.o pre_task.o pre_term.o pre_third.o pre_toprd.o pre_topsiz.o pre_torang.o pre_transl.o pre_wrtnam.o pre_wrtnoe.o pre_wrtpdb.o pre_wrtpmf.o pre_wrtpov.o pre_wrtrst.o pre_wrtseq.o pre_wrtsgm.o pre_wrttop.o pre_wrtxyz.o pre_impctr.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libprepar.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libprepar.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libprepar.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in esp /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libesp.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libesp.a ] ; then \ echo esp.o esp_dalloc.o esp_denmat.o esp_elemom.o esp_esp.o esp_fastesp.o esp_getden.o esp_fit.o esp_getg.o esp_getx.o esp_grdcnt.o esp_grid.o esp_input.o esp_malloc.o esp_matinv.o esp_out.o esp_plt.o esp_rms.o esp_rtdbin.o esp_wrtinp.o esp_jacobi.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libesp.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libesp.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libesp.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in hessian /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies Making realclean in analytic Making realclean in dft rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libhessian.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libhessian.a ] ; then \ echo xc_d2expl.o xc_cpks_coeff.o xc_exit_index.o xc_init_index.o xc_nucder_gen.o dft_3dacc.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libhessian.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libhessian.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libhessian.a ; \ fi ; \ fi ; rm -f dependencies rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libhessian.a make clean Making clean in dft rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libhessian.a ] ; then \ echo xc_d2expl.o xc_cpks_coeff.o xc_exit_index.o xc_init_index.o xc_nucder_gen.o dft_3dacc.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libhessian.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libhessian.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libhessian.a ; \ fi ; \ fi ; rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libhessian.a ] ; then \ echo hess_anal.o hess_init.o hess_energyinit.o hess_check.o nucdd_cont.o nucdd_calc.o oned_calc.o onedd_cont.o get_wdens.o onedd_calc.o hess_dipder.o twodd_cont.o twodd_coul_ex.o shell_fock_build.o shell_fock_build_cam.o hess_cphf.o hess_pxfy.o hess_sxsy.o sx_dra.o hess_wrt.o hess_restart.o hess_hssout.o hess_print.o hess_tidy.o uhf_fock_setup.o uhf_fock_finish.o print_dens_bit.o shell_fock_build_ext.o hess_utils.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libhessian.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libhessian.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libhessian.a ; \ fi ; \ fi ; rm -f dependencies rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libhessian.a make clean Making clean in analytic Making clean in dft rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libhessian.a ] ; then \ echo xc_d2expl.o xc_cpks_coeff.o xc_exit_index.o xc_init_index.o xc_nucder_gen.o dft_3dacc.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libhessian.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libhessian.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libhessian.a ; \ fi ; \ fi ; rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libhessian.a ] ; then \ echo hess_anal.o hess_init.o hess_energyinit.o hess_check.o nucdd_cont.o nucdd_calc.o oned_calc.o onedd_cont.o get_wdens.o onedd_calc.o hess_dipder.o twodd_cont.o twodd_coul_ex.o shell_fock_build.o shell_fock_build_cam.o hess_cphf.o hess_pxfy.o hess_sxsy.o sx_dra.o hess_wrt.o hess_restart.o hess_hssout.o hess_print.o hess_tidy.o uhf_fock_setup.o uhf_fock_finish.o print_dens_bit.o shell_fock_build_ext.o hess_utils.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libhessian.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libhessian.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libhessian.a ; \ fi ; \ fi ; rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libhessian.a ] ; then \ echo hess_blas.o hess_input.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libhessian.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libhessian.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libhessian.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in selci /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libselci.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt conf htoa if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libselci.a ] ; then \ echo iprtri.o prtri.o selci_icopy.o selci_yacobi.o tred1.o tqlrat.o loadw.o rdhint.o rdhcon.o rdhwmt.o rdconf.o upkcon.o prtcon.o wrtcon.o iodiff.o bserch.o readh.o selci_renorm.o selci_sread.o selci_swrite.o pkcon.o wthcon.o wtconf.o vadd.o idmin.o isum.o rd1.o fcidim.o axb.o axbt.o gettim.o cputm.o minit.o mxmb.o selci_check.o davids.o sigma.o conf.o ci.o initci.o rdhead.o load.o loada.o mkinta.o pconls.o makeh.o mkindb.o eij.o eijeji.o makehd.o makef.o loadg.o getij.o makehs.o eirerj.o loadab.o couple.o gtijkl.o eijkj.o makhdb.o eijil.o mknsneed.o eijkl.o putinb.o inicij.o ointer.o oeq.o selci_select.o selci.o ptidy.o anal.o mkindx.o slect.o tester.o mkdele.o mkvc.o e0mp2.o mpdele.o stool.o restk.o restin.o orbanal.o selci_hpp.o mxma.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libselci.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libselci.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libselci.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in dplot /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libdplot.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libdplot.a ] ; then \ echo dplot.o get_grid.o create_contour.o dmat.o errmem.o get_dens.o dplot_input.o get_charges.o dplot_defgrid.o dplot_dump.o dplot_dos.o ao_rdm_read.o get_transden.o get_diffden.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libdplot.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libdplot.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libdplot.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in mp2_grad /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libmp2.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libmp2.a ] ; then \ echo mp2_grad.o mp2_energy.o mp2_grad_doit.o mp2_make_cphf_rhs.o mp2_make_tot_dens.o mp2_make_tot_wdens.o mp2_make_dip_mom.o mp2_pstat.o mp2_input.o mp2_make_piy.o mp2_make_nos.o mp2_back_transform.o mp2_read_tiajb.o mp2_pijab_uhf.o mp2_wijab_uhf.o mp2_lai_uhf.o mp2_lai_fock_uhf.o mp2_memory.o mp2_make_tuhf.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libmp2.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libmp2.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libmp2.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in qhop /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libqhop.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libqhop.a ] ; then \ echo qhop_setup.o qhop_asite.o qhop_dsite.o qhop_prob.o qhop_init.o qhop_pindex.o qhop_final.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libqhop.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libqhop.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libqhop.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in property /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I../nwdft/include -I../ddscf -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libproperty.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libproperty.a ] ; then \ echo hnd_efgmap.o hnd_efgmap_z4.o hnd_elfmap.o hnd_elpmap.o hnd_eldmap.o hnd_elpiso.o hnd_spind.o hnd_elfcon.o hnd_elfcon_symm.o hnd_mtpcon.o hnd_mtpole.o prop_input.o prop.o prp.o hnd_mulken.o wnbofile.o wefgfile.o whypfile.o wgshiftfile.o wshldfile.o hnd_prp_get_dens.o hnd_prp_vec_read.o hnd_prop_dens_make.o hnd_property.o giaofock.o hnd_giaox.o hnd_hyperfine_zora.o hnd_gshift_zora.o hnd_giaox_zora.o int_giao_1ega.o giao_aotomo.o hnd_diag.o hnd_spinspin.o hnd_sdfc.o hnd_psoten.o hnd_dsoten.o prop_atom.o aoresponse_driver.o aoresponse_driver_new.o int_mpole_1ega.o aoresponse.o aoresponse_beta.o aor_write_roadata.o aoresponse_beta2.o fiao_f1_movecs.o aor_r1_tensor.o aor_r1_tensor_giao.o aor_r1_beta.o aor_r1_beta_anl.o giao_b1_movecs.o fiao_b1_movecs.o get_vecB1.o get_vecF1.o aor_get_fiaoints.o aor_get_giaoints.o aoresponse_giao_rhs.o get_alfaorbeta_reim.o CalcPerturbedTDPmat1.o CalcPerturbedTDPmat1_opt.o localization_driver.o ibo_localization.o pm_localization.o hnd_vec_write.o giao_b1_movecs_tools.o aor_r1_beta_anl_tools.o task_raman.o raman_input.o raman.o waimfile.o hnd_eldmap_grid.o prop_moldenfile.o prop_grid.o prop_polfromsos.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libproperty.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libproperty.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libproperty.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in solvation /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I../nwdft/include -I../ddscf -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libsolvation.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libsolvation.a ] ; then \ echo mnsol_mem.o mnsol_interface.o mnsol.o solv_data.o cosmo_smd_output.o cosmo_vem_output.o cosmo_lebedev.o cosmo_fibonacci.o cosmo_input.o cosmo_initialize.o cosmo_tidy.o cosmo_def_radii.o cosmo_charges.o grad_hnd_cos.o hnd_cosmo_lib.o hnd_coschg.o cosmo_thomson.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libsolvation.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libsolvation.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libsolvation.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in nwpw USE_OPENMP undefined USE_OPENMP undefined /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies USE_OPENMP undefined USE_OPENMP undefined Making realclean in nwpwlib Making realclean in Parallel rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ] ; then \ echo Parallel.o Parallel-mpi.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in D1dB rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ] ; then \ echo D1dB.o Dne.o Dnex.o skew.o Dne_omp.o D1dB-mpi.o D1dBs-mpi.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in D3dB rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ] ; then \ echo D3dB-new.o D3dBs-new.o generate_map_indexes.o hilbert.o hcurve.o olist.o trans.o D3dB_pfft.o D3dBs_pfft.o D3dB-mpi.o D3dBs-mpi.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in Pneb rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ] ; then \ echo Pneb.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in K1dB rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ] ; then \ echo K1dB.o K1dB-mpi.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in C1dB rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ] ; then \ echo C1dB.o C1dB-mpi.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in C3dB rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ] ; then \ echo C3dB-new.o c_trans.o C3dB_pfft.o C3dB-mpi.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in DMatrix rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ] ; then \ echo DMatrix.o DMatrix-mpi.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in CMatrix rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ] ; then \ echo CMatrix.o CMatrix-mpi.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in TMatrix rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ] ; then \ echo dgemm_omp.o dgamm_omp.o daxpy_omp.o saxpy_omp.o dscal_omp.o zscal_omp.o ffm_multiply_omp_group.o zgemm_omp.o sgemm_omp.o ffw_multiply_omp_group.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in control rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ] ; then \ echo control.o psi_get_ne.o psi_get_version.o psi_get_header.o cpsi_get_header.o rho_check_header.o get_psp_type.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in lattice rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ] ; then \ echo lattice.o mask_init.o pack.o cloak.o cram.o balance.o c_balance.o G_init.o c_G_init.o strfac.o cstrfac.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in io rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ] ; then \ echo compressed_io.o nwpw_message.o second.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in ion Making realclean in shake rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ] ; then \ echo shake_chain.o shake_chain2.o shake_chain3.o shake_bonddiff.o shake_analysis.o molecular.o pspw_molecule.o pspw_atom.o pspw_bond.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ fi ; \ fi ; rm -f dependencies rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a make clean Making clean in shake rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ] ; then \ echo shake_chain.o shake_chain2.o shake_chain3.o shake_bonddiff.o shake_analysis.o molecular.o pspw_molecule.o pspw_atom.o pspw_bond.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ fi ; \ fi ; rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ] ; then \ echo center.o ion_FixIon.o incell1.o incell2.o incell3.o unfold.o xyz.o ion.o katm_list.o fcoord.o seperate_molpsp.o seperate_pointcharge.o ion_scaling_atoms.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in pseudopotential Making realclean in paw_atom rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ] ; then \ echo paw_atom_driver.o paw_atom.o paw_basis.o paw_scattering.o paw_schrodin.o paw_pauli.o paw_orbitals.o paw_kinetic_energy.o paw_potential.o paw_dirac_exchange.o paw_vosko.o paw_hartree.o paw_core.o paw_comp_charge.o paw_ion.o paw_matrix_elements.o paw_pred_cor.o paw_loggrid.o paw_bisect.o paw_error_function.o paw_get_inverse.o paw_my_constants.o paw_utilities.o paw_output.o paw_sdir.o paw_my_memory.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ fi ; \ fi ; rm -f dependencies rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a make clean Making clean in paw_atom rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ] ; then \ echo paw_atom_driver.o paw_atom.o paw_basis.o paw_scattering.o paw_schrodin.o paw_pauli.o paw_orbitals.o paw_kinetic_energy.o paw_potential.o paw_dirac_exchange.o paw_vosko.o paw_hartree.o paw_core.o paw_comp_charge.o paw_ion.o paw_matrix_elements.o paw_pred_cor.o paw_loggrid.o paw_bisect.o paw_error_function.o paw_get_inverse.o paw_my_constants.o paw_utilities.o paw_output.o paw_sdir.o paw_my_memory.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ fi ; \ fi ; rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ] ; then \ echo psp_generator_input.o pspsolve.o hgh_parse.o cpi_parse.o teter_parse.o carter_parse.o qmmm_parse.o get_word.o name.o loggrid.o pred_cor.o spline.o grids.o atom.o schrodin.o pauli.o dirac.o zora.o dft.o hartree.o dirac_exchange.o perdew_wang.o perdew_zunger.o vosko.o pbe_exchange.o pbe_correlation.o revpbe_exchange.o revpbe_correlation.o becke_exchange.o lyp_correlation.o hamann.o troullier.o xpansion.o gaussj.o vanderbilt.o xpansion2.o psp1d.o generate_rho_semicore.o debug.o rhamann.o rtroullier.o rpsp.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in utilities Making realclean in paw_utilities rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ] ; then \ echo nwpw_gaunt.o nwpw_compcharge.o nwpw_gintegrals3.o nwpw_xc.o nwpw_vosko.o nwpw_gga.o nwpw_SpecialKummer.o nwpw_GaussBessel.o nwpw_WGaussian.o nwpw_gauss_weights.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ fi ; \ fi ; rm -f dependencies rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a make clean Making clean in paw_utilities rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ] ; then \ echo nwpw_gaunt.o nwpw_compcharge.o nwpw_gintegrals3.o nwpw_xc.o nwpw_vosko.o nwpw_gga.o nwpw_SpecialKummer.o nwpw_GaussBessel.o nwpw_WGaussian.o nwpw_gauss_weights.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ fi ; \ fi ; rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ] ; then \ echo nwpw_filefind.o nwpw_scratch.o nwpw_list.o nwpw_scf_mixing.o nwpw_spline.o nwpw_interp.o kerker_G.o cpmd_properties.o nwpw_rdf.o pair_dist.o pair_dist2.o pair_distab.o auto_corr.o generate_unfolded_xyz.o matrix.o simp.o is_sORd.o psi_filefind.o v_psi_filefind.o getfilling.o CIF_write.o densityofstates.o MOTION_nframes.o spdf_name.o cell.o cellgeometry.o cpsi_data.o psi_data.o butter.o print_elapsed_time.o log_integrate.o nwpw_parse.o nwpw_matrix_invert.o analysis_expansion_coef.o nwpw_double_factorial.o nwpw_kbpp_ray.o nwpw_talker.o nwpw_expression.o nwpw_emachine.o BA_memory.o btdb.o beom.o task_paulsmatrix.o nwpw_cosmo.o nwpw_born.o nwpw_cdft.o nwpw_fftpack3d.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in unitcell rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ] ; then \ echo simulation_cell_input.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in brillouin_zone rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ] ; then \ echo brillouin_zone_input.o brillioun.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in fractional rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ] ; then \ echo fractional.o frac_occ_input.o frac_occ.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in linesearch rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ] ; then \ echo linesearch.o Order_Values.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in timing rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ] ; then \ echo nwpw_timing.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in ewald rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ] ; then \ echo ewald.o ewald_strfac.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in thermostats rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ] ; then \ echo nose-hoover.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in MetaDynamics rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ] ; then \ echo metadynamics_input.o metadynamics_aux.o metadynamics.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in TAMD rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ] ; then \ echo tamd_input.o tamd.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in FMM rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ] ; then \ echo fmm.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in md_xs Making realclean in FEFF6L rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ] ; then \ echo feff6Lib.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ fi ; \ fi ; rm -f dependencies rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a make clean Making clean in FEFF6L rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ] ; then \ echo feff6Lib.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ fi ; \ fi ; rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ] ; then \ echo md_xs_input.o md_xs.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in nwpwxc rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ] ; then \ echo nwpwxc_block.o nwpwxc_add.o nwpwxc_query.o nwpwxc_nwchem.o nwpwxc_vdw3d.o nwpwxc_eval.o nwpwxc_x_att.o nwpwxc_x_b88.o nwpwxc_x_bnl.o nwpwxc_x_camb88.o nwpwxc_x_camlsd.o nwpwxc_x_campbe.o nwpwxc_x_cams12.o nwpwxc_x_dirac.o nwpwxc_x_gill.o nwpwxc_x_hse08.o nwpwxc_x_ft97.o nwpwxc_x_m05.o nwpwxc_x_m06.o nwpwxc_x_m11.o nwpwxc_x_opt.o nwpwxc_x_pbe.o nwpwxc_x_rpbe.o nwpwxc_x_pkzb99.o nwpwxc_x_s12.o nwpwxc_x_sogga.o nwpwxc_x_tpss03.o nwpwxc_x_wpbe.o nwpwxc_x_vs98.o nwpwxc_c_b95.o nwpwxc_c_ft97.o nwpwxc_c_lyp.o nwpwxc_c_m05.o nwpwxc_c_m06.o nwpwxc_c_m11.o nwpwxc_c_opt.o nwpwxc_c_p91.o nwpwxc_c_p91_vwn5.o nwpwxc_c_pw91lda.o nwpwxc_c_sogga.o nwpwxc_c_pbe.o nwpwxc_c_Mpbe.o nwpwxc_c_pkzb99.o nwpwxc_c_tpss03.o nwpwxc_c_vs98.o nwpwxc_c_lsda.o nwpwxc_c_vwn1.o nwpwxc_c_vwn1_rpa.o nwpwxc_c_vwn2.o nwpwxc_c_vwn3.o nwpwxc_c_vwn4.o nwpwxc_c_vwn5.o nwpwxc_c_op.o nwpwxc_cs00.o nwpwxc_vdw3b.o nwpwxc_vdw3c.o nwpwxcP_xc_b97.o nwpwxc_x_b97.o nwpwxc_c_b97.o nwpwxc_xc_kt1.o nwpwxc_c_spbe.o nwpwxc_x_ssbD_1.o nwpwxc_c_perdew81.o nwpwxc_c_perdew86.o nwpwxc_x_pw91.o nwpwxc_x_pw6.o nwpwxc_x_b86b.o nwpwxc_x_scan.o nwpwxc_c_scan.o nwpwxc_vdw3a.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ fi ; \ fi ; rm -f dependencies rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/ rm: cannot remove '/build/reproducible-path/nwchem-7.2.3/lib/LINUX/': Is a directory make[4]: [../../config/makelib.h:357: realclean] Error 1 (ignored) make clean Making clean in Parallel rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ] ; then \ echo Parallel.o Parallel-mpi.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ fi ; \ fi ; Making clean in D1dB rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ] ; then \ echo D1dB.o Dne.o Dnex.o skew.o Dne_omp.o D1dB-mpi.o D1dBs-mpi.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ fi ; \ fi ; Making clean in D3dB rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ] ; then \ echo D3dB-new.o D3dBs-new.o generate_map_indexes.o hilbert.o hcurve.o olist.o trans.o D3dB_pfft.o D3dBs_pfft.o D3dB-mpi.o D3dBs-mpi.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ fi ; \ fi ; Making clean in Pneb rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ] ; then \ echo Pneb.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ fi ; \ fi ; Making clean in K1dB rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ] ; then \ echo K1dB.o K1dB-mpi.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ fi ; \ fi ; Making clean in C1dB rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ] ; then \ echo C1dB.o C1dB-mpi.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ fi ; \ fi ; Making clean in C3dB rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ] ; then \ echo C3dB-new.o c_trans.o C3dB_pfft.o C3dB-mpi.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ fi ; \ fi ; Making clean in DMatrix rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ] ; then \ echo DMatrix.o DMatrix-mpi.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ fi ; \ fi ; Making clean in CMatrix rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ] ; then \ echo CMatrix.o CMatrix-mpi.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ fi ; \ fi ; Making clean in TMatrix rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ] ; then \ echo dgemm_omp.o dgamm_omp.o daxpy_omp.o saxpy_omp.o dscal_omp.o zscal_omp.o ffm_multiply_omp_group.o zgemm_omp.o sgemm_omp.o ffw_multiply_omp_group.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ fi ; \ fi ; Making clean in control rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ] ; then \ echo control.o psi_get_ne.o psi_get_version.o psi_get_header.o cpsi_get_header.o rho_check_header.o get_psp_type.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ fi ; \ fi ; Making clean in lattice rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ] ; then \ echo lattice.o mask_init.o pack.o cloak.o cram.o balance.o c_balance.o G_init.o c_G_init.o strfac.o cstrfac.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ fi ; \ fi ; Making clean in io rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ] ; then \ echo compressed_io.o nwpw_message.o second.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ fi ; \ fi ; Making clean in ion Making clean in shake rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ] ; then \ echo shake_chain.o shake_chain2.o shake_chain3.o shake_bonddiff.o shake_analysis.o molecular.o pspw_molecule.o pspw_atom.o pspw_bond.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ fi ; \ fi ; rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ] ; then \ echo center.o ion_FixIon.o incell1.o incell2.o incell3.o unfold.o xyz.o ion.o katm_list.o fcoord.o seperate_molpsp.o seperate_pointcharge.o ion_scaling_atoms.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ fi ; \ fi ; Making clean in pseudopotential Making clean in paw_atom rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ] ; then \ echo paw_atom_driver.o paw_atom.o paw_basis.o paw_scattering.o paw_schrodin.o paw_pauli.o paw_orbitals.o paw_kinetic_energy.o paw_potential.o paw_dirac_exchange.o paw_vosko.o paw_hartree.o paw_core.o paw_comp_charge.o paw_ion.o paw_matrix_elements.o paw_pred_cor.o paw_loggrid.o paw_bisect.o paw_error_function.o paw_get_inverse.o paw_my_constants.o paw_utilities.o paw_output.o paw_sdir.o paw_my_memory.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ fi ; \ fi ; rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ] ; then \ echo psp_generator_input.o pspsolve.o hgh_parse.o cpi_parse.o teter_parse.o carter_parse.o qmmm_parse.o get_word.o name.o loggrid.o pred_cor.o spline.o grids.o atom.o schrodin.o pauli.o dirac.o zora.o dft.o hartree.o dirac_exchange.o perdew_wang.o perdew_zunger.o vosko.o pbe_exchange.o pbe_correlation.o revpbe_exchange.o revpbe_correlation.o becke_exchange.o lyp_correlation.o hamann.o troullier.o xpansion.o gaussj.o vanderbilt.o xpansion2.o psp1d.o generate_rho_semicore.o debug.o rhamann.o rtroullier.o rpsp.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ fi ; \ fi ; Making clean in utilities Making clean in paw_utilities rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ] ; then \ echo nwpw_gaunt.o nwpw_compcharge.o nwpw_gintegrals3.o nwpw_xc.o nwpw_vosko.o nwpw_gga.o nwpw_SpecialKummer.o nwpw_GaussBessel.o nwpw_WGaussian.o nwpw_gauss_weights.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ fi ; \ fi ; rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ] ; then \ echo nwpw_filefind.o nwpw_scratch.o nwpw_list.o nwpw_scf_mixing.o nwpw_spline.o nwpw_interp.o kerker_G.o cpmd_properties.o nwpw_rdf.o pair_dist.o pair_dist2.o pair_distab.o auto_corr.o generate_unfolded_xyz.o matrix.o simp.o is_sORd.o psi_filefind.o v_psi_filefind.o getfilling.o CIF_write.o densityofstates.o MOTION_nframes.o spdf_name.o cell.o cellgeometry.o cpsi_data.o psi_data.o butter.o print_elapsed_time.o log_integrate.o nwpw_parse.o nwpw_matrix_invert.o analysis_expansion_coef.o nwpw_double_factorial.o nwpw_kbpp_ray.o nwpw_talker.o nwpw_expression.o nwpw_emachine.o BA_memory.o btdb.o beom.o task_paulsmatrix.o nwpw_cosmo.o nwpw_born.o nwpw_cdft.o nwpw_fftpack3d.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ fi ; \ fi ; Making clean in unitcell rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ] ; then \ echo simulation_cell_input.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ fi ; \ fi ; Making clean in brillouin_zone rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ] ; then \ echo brillouin_zone_input.o brillioun.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ fi ; \ fi ; Making clean in fractional rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ] ; then \ echo fractional.o frac_occ_input.o frac_occ.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ fi ; \ fi ; Making clean in linesearch rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ] ; then \ echo linesearch.o Order_Values.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ fi ; \ fi ; Making clean in timing rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ] ; then \ echo nwpw_timing.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ fi ; \ fi ; Making clean in ewald rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ] ; then \ echo ewald.o ewald_strfac.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ fi ; \ fi ; Making clean in thermostats rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ] ; then \ echo nose-hoover.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ fi ; \ fi ; Making clean in MetaDynamics rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ] ; then \ echo metadynamics_input.o metadynamics_aux.o metadynamics.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ fi ; \ fi ; Making clean in TAMD rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ] ; then \ echo tamd_input.o tamd.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ fi ; \ fi ; Making clean in FMM rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ] ; then \ echo fmm.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ fi ; \ fi ; Making clean in md_xs Making clean in FEFF6L rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ] ; then \ echo feff6Lib.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ fi ; \ fi ; rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ] ; then \ echo md_xs_input.o md_xs.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ fi ; \ fi ; Making clean in nwpwxc rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ] ; then \ echo nwpwxc_block.o nwpwxc_add.o nwpwxc_query.o nwpwxc_nwchem.o nwpwxc_vdw3d.o nwpwxc_eval.o nwpwxc_x_att.o nwpwxc_x_b88.o nwpwxc_x_bnl.o nwpwxc_x_camb88.o nwpwxc_x_camlsd.o nwpwxc_x_campbe.o nwpwxc_x_cams12.o nwpwxc_x_dirac.o nwpwxc_x_gill.o nwpwxc_x_hse08.o nwpwxc_x_ft97.o nwpwxc_x_m05.o nwpwxc_x_m06.o nwpwxc_x_m11.o nwpwxc_x_opt.o nwpwxc_x_pbe.o nwpwxc_x_rpbe.o nwpwxc_x_pkzb99.o nwpwxc_x_s12.o nwpwxc_x_sogga.o nwpwxc_x_tpss03.o nwpwxc_x_wpbe.o nwpwxc_x_vs98.o nwpwxc_c_b95.o nwpwxc_c_ft97.o nwpwxc_c_lyp.o nwpwxc_c_m05.o nwpwxc_c_m06.o nwpwxc_c_m11.o nwpwxc_c_opt.o nwpwxc_c_p91.o nwpwxc_c_p91_vwn5.o nwpwxc_c_pw91lda.o nwpwxc_c_sogga.o nwpwxc_c_pbe.o nwpwxc_c_Mpbe.o nwpwxc_c_pkzb99.o nwpwxc_c_tpss03.o nwpwxc_c_vs98.o nwpwxc_c_lsda.o nwpwxc_c_vwn1.o nwpwxc_c_vwn1_rpa.o nwpwxc_c_vwn2.o nwpwxc_c_vwn3.o nwpwxc_c_vwn4.o nwpwxc_c_vwn5.o nwpwxc_c_op.o nwpwxc_cs00.o nwpwxc_vdw3b.o nwpwxc_vdw3c.o nwpwxcP_xc_b97.o nwpwxc_x_b97.o nwpwxc_c_b97.o nwpwxc_xc_kt1.o nwpwxc_c_spbe.o nwpwxc_x_ssbD_1.o nwpwxc_c_perdew81.o nwpwxc_c_perdew86.o nwpwxc_x_pw91.o nwpwxc_x_pw6.o nwpwxc_x_b86b.o nwpwxc_x_scan.o nwpwxc_c_scan.o nwpwxc_vdw3a.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ fi ; \ fi ; rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/ ] ; then \ echo | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/ ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/ | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/ ; \ fi ; \ fi ; rm -f dependencies Making realclean in libraryps rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ] ; then \ echo nwpw_library.o nwpw_libfile.o nwpw_set_library.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in pspw Making realclean in lib Making realclean in psi rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ] ; then \ echo dipole.o dipole_efield.o orthocheck.o psi.o psi_spin2.o geodesic.o geodesic2.o Grassman.o psi_dmatrix.o psi_read.o psi_write.o rho_write.o rho_read.o v_psi_read.o v_psi_write.o psi_new.o v_psi_new.o psi_history.o psi_write_filename.o psi_read_filename.o polarizability.o berry_phase_pol.o rho_symmetrizer.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in electron rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ] ; then \ echo psi_H.o psi_Hv4.o electron.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in ke rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ] ; then \ echo ke.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in coulomb rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ] ; then \ echo coulomb.o coulomb2.o coulomb_screened.o coulomb_screened_small.o coulomb_filter.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in exchange-correlation Making realclean in vdw-DF rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ] ; then \ echo vdw-DF.o vdw_DF_kernel.o vdw_DF_get_qmesh_filename.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ fi ; \ fi ; rm -f dependencies rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a make clean Making clean in vdw-DF rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ] ; then \ echo vdw-DF.o vdw_DF_kernel.o vdw_DF_get_qmesh_filename.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ fi ; \ fi ; rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ] ; then \ echo v_bwexc_all.o v_exc.o v_dirac.o v_mexc.o v_bwexc.o v_bwexc_euv.o nwpw_meta_gga.o pbe96.o pbesol.o revpbe.o blyp.o b3lyp.o bnl2007_x.o hsepbe.o beef_gga.o pw92c.o vs98.o tpss03.o scan.o r2scan.o pw91c.o pbe96x.o pbe96c.o m06.o m06-l.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in sic rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ] ; then \ echo pspw_sic.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in hfx rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ] ; then \ echo pspw_hfx.o pspw_shfx.o pspw_hfx_localized.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in ion rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ] ; then \ echo ion_ion.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in psp rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ] ; then \ echo MOTION.o psp.o psp_olddebug.o psp_cmp_dE_Qlm.o paw.o psp_stress.o semicore.o semicore_force.o psp_U.o psp_ld.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in Grsm_list rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ] ; then \ echo pspw_Grsm_list.o pspw_lmbfgs.o pspw_lmbfgs2.o pspw_lmbfgs3.o pspw_diis.o pspw_rmmdiis.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in aorbs rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ] ; then \ echo aorbs.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in truncating_function rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ] ; then \ echo truncating_function.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ fi ; \ fi ; rm -f dependencies rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/ rm: cannot remove '/build/reproducible-path/nwchem-7.2.3/lib/LINUX/': Is a directory make[5]: [../../../config/makelib.h:357: realclean] Error 1 (ignored) make clean Making clean in psi rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ] ; then \ echo dipole.o dipole_efield.o orthocheck.o psi.o psi_spin2.o geodesic.o geodesic2.o Grassman.o psi_dmatrix.o psi_read.o psi_write.o rho_write.o rho_read.o v_psi_read.o v_psi_write.o psi_new.o v_psi_new.o psi_history.o psi_write_filename.o psi_read_filename.o polarizability.o berry_phase_pol.o rho_symmetrizer.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ fi ; \ fi ; Making clean in electron rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ] ; then \ echo psi_H.o psi_Hv4.o electron.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ fi ; \ fi ; Making clean in ke rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ] ; then \ echo ke.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ fi ; \ fi ; Making clean in coulomb rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ] ; then \ echo coulomb.o coulomb2.o coulomb_screened.o coulomb_screened_small.o coulomb_filter.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ fi ; \ fi ; Making clean in exchange-correlation Making clean in vdw-DF rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ] ; then \ echo vdw-DF.o vdw_DF_kernel.o vdw_DF_get_qmesh_filename.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ fi ; \ fi ; rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ] ; then \ echo v_bwexc_all.o v_exc.o v_dirac.o v_mexc.o v_bwexc.o v_bwexc_euv.o nwpw_meta_gga.o pbe96.o pbesol.o revpbe.o blyp.o b3lyp.o bnl2007_x.o hsepbe.o beef_gga.o pw92c.o vs98.o tpss03.o scan.o r2scan.o pw91c.o pbe96x.o pbe96c.o m06.o m06-l.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ fi ; \ fi ; Making clean in sic rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ] ; then \ echo pspw_sic.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ fi ; \ fi ; Making clean in hfx rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ] ; then \ echo pspw_hfx.o pspw_shfx.o pspw_hfx_localized.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ fi ; \ fi ; Making clean in ion rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ] ; then \ echo ion_ion.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ fi ; \ fi ; Making clean in psp rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ] ; then \ echo MOTION.o psp.o psp_olddebug.o psp_cmp_dE_Qlm.o paw.o psp_stress.o semicore.o semicore_force.o psp_U.o psp_ld.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ fi ; \ fi ; Making clean in Grsm_list rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ] ; then \ echo pspw_Grsm_list.o pspw_lmbfgs.o pspw_lmbfgs2.o pspw_lmbfgs3.o pspw_diis.o pspw_rmmdiis.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ fi ; \ fi ; Making clean in aorbs rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ] ; then \ echo aorbs.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ fi ; \ fi ; Making clean in truncating_function rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ] ; then \ echo truncating_function.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ fi ; \ fi ; rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/ ] ; then \ echo | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/ ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/ | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/ ; \ fi ; \ fi ; rm -f dependencies Making realclean in kbpp rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ] ; then \ echo psp_formatter_input.o psp_formatter.o psp_stress_formatter.o pawppv1.o hghppv1.o HGH_local.o HGH_nonlocal.o Tesseral.o kbppv3.o kbppv3-stress.o setup_kbpp.o kbpp_ray.o integrate_kbppv3.o integrate_kbppv3_new.o integrate_kbppv3_ray.o integrate_stress.o integrate_stress_new.o integrate_stress_ray.o aorbs_formatter.o kbpp_orb.o integrate_kbpp_orb.o integrate_pawppv1.o integrate_paw_ray.o kbppv3d.o kbppv3d_stress.o integrate_kbppv3d.o integrate_d_stress.o integrate_kbppv3d_new.o integrate_d_stress_new.o kbppv3e.o kbppv3e_stress.o integrate_kbppv3e.o integrate_kbppv3e_new.o integrate_kbppv3e_ray.o integrate_e_stress.o integrate_e_stress_new.o integrate_e_stress_ray.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in makepsi rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ] ; then \ echo wvfnc_init_input.o wvfnc_init.o wvfnc_new.o wvfnc_expander_input.o wvfnc_expander.o wvfnc_reformat.o wvfnc_ionize.o wvfnc_adjust.o wvfnc_convert_restricted.o v_wvfnc_init_input.o v_wvfnc_init.o v_wvfnc_new.o pspw_wannier_input.o pspw_wannier.o silvestrelli_overlap.o silvestrelli_minimize.o pspw_wannier_old.o silvestrelli_overlap_old.o silvestrelli_minimize_old.o pspw_wannier2.o pspw_translate.o expand_cell.o wvfnc_expand_cell.o band_reformat_c_wvfnc.o makenodefunctions.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in cpsd rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ] ; then \ echo cpsd_input.o cpmd_input.o cpsdv5.o cpmdv5.o mmsdv1.o inner_loop_md.o mm_loop.o psi_lmbda.o psi_lmbda_sic.o psi_lmbda_paw.o psi_lmbda2.o psi_lmbda3.o psi_lmbda_omp.o fei_output.o dipole_motion.o pspw_et.o runsocket.o psi_lmbda_omp.o inner_loop.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in cgsd rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ] ; then \ echo cgsd_input.o pspw_noit_energy.o pspw_energy.o pspw_gradient.o pspw_bq_gradient.o pspw_stress.o cgsdv5.o cgmontecarlov1.o cgoptimize1.o cgmdv5.o mmmdv1.o cgsd_noit_energy.o cgsd_energy.o cgsd_excited.o cgsd_oep_eigenvalues.o cgminimize.o cgminimize2.o cgminimizeABC.o bfgsminimize.o bfgsminimize2.o bfgsminimize3.o bfgsminimizeABC.o bybminimize0.o bybminimize.o bybminimize2.o sdminimize.o nominimize.o md_energy.o kp_structure.o pspw_director.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in analysis Making realclean in APC rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ] ; then \ echo pspw_APC.o pspw_atom_Efield.o util_diag_jacobi.o util_sorteps.o pspw_atom_Efield_grad.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ fi ; \ fi ; rm -f dependencies rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a make clean Making clean in APC rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ] ; then \ echo pspw_APC.o pspw_atom_Efield.o util_diag_jacobi.o util_sorteps.o pspw_atom_Efield_grad.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ fi ; \ fi ; rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ] ; then \ echo analysis_input.o analysis.o orb_pop.o orb_pop_kawai.o orb_pop_aorb.o orb.o pspw_Lubin_water_analysis.o pspw_atom_analysis.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in cell_optimize rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ] ; then \ echo cell_optimize_input.o cell_optimize.o update_unitcell.o pspw_stress_numerical.o pspw_force_numerical.o force_fd.o stress_fd.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in qmmm Making realclean in pspw_LJ rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ] ; then \ echo pspw_LJ.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in pspw_Q rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ] ; then \ echo pspw_Q.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in pspw_Pair rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ] ; then \ echo pspw_Pair.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in mmq rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ] ; then \ echo mmq.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ fi ; \ fi ; rm -f dependencies rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a make clean Making clean in pspw_LJ rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ] ; then \ echo pspw_LJ.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ fi ; \ fi ; Making clean in pspw_Q rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ] ; then \ echo pspw_Q.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ fi ; \ fi ; Making clean in pspw_Pair rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ] ; then \ echo pspw_Pair.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ fi ; \ fi ; Making clean in mmq rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ] ; then \ echo mmq.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ fi ; \ fi ; rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ] ; then \ echo pspw_qmmm_input.o pspw_qmmm.o pspw_2qmmm.o pspw_springs.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in charge rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ] ; then \ echo pspw_charge.o pspw_efield.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in dplot rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ] ; then \ echo pspw_dplot_input.o pspw_dplot.o pspw_dplot_iteration.o ELF.o Ursenbach_smoother.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in lcao rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ] ; then \ echo lcao_wvfnc.o wvfnc_new_lcao_density.o lcao_write_matrix.o lcao_generate_smatrix.o lcao_generate_kematrix.o lcao_generate_vlmatrix.o lcao_generate_vnlmatrix.o lcao_generate_vhxcmatrix.o lcao_init_dn.o lcao_new_dn.o lcao_make_psi.o lcao_write_psi.o lcaov1.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ fi ; \ fi ; rm -f dependencies rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a make clean Making clean in lib Making clean in psi rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ] ; then \ echo dipole.o dipole_efield.o orthocheck.o psi.o psi_spin2.o geodesic.o geodesic2.o Grassman.o psi_dmatrix.o psi_read.o psi_write.o rho_write.o rho_read.o v_psi_read.o v_psi_write.o psi_new.o v_psi_new.o psi_history.o psi_write_filename.o psi_read_filename.o polarizability.o berry_phase_pol.o rho_symmetrizer.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ fi ; \ fi ; Making clean in electron rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ] ; then \ echo psi_H.o psi_Hv4.o electron.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ fi ; \ fi ; Making clean in ke rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ] ; then \ echo ke.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ fi ; \ fi ; Making clean in coulomb rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ] ; then \ echo coulomb.o coulomb2.o coulomb_screened.o coulomb_screened_small.o coulomb_filter.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ fi ; \ fi ; Making clean in exchange-correlation Making clean in vdw-DF rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ] ; then \ echo vdw-DF.o vdw_DF_kernel.o vdw_DF_get_qmesh_filename.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ fi ; \ fi ; rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ] ; then \ echo v_bwexc_all.o v_exc.o v_dirac.o v_mexc.o v_bwexc.o v_bwexc_euv.o nwpw_meta_gga.o pbe96.o pbesol.o revpbe.o blyp.o b3lyp.o bnl2007_x.o hsepbe.o beef_gga.o pw92c.o vs98.o tpss03.o scan.o r2scan.o pw91c.o pbe96x.o pbe96c.o m06.o m06-l.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ fi ; \ fi ; Making clean in sic rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ] ; then \ echo pspw_sic.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ fi ; \ fi ; Making clean in hfx rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ] ; then \ echo pspw_hfx.o pspw_shfx.o pspw_hfx_localized.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ fi ; \ fi ; Making clean in ion rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ] ; then \ echo ion_ion.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ fi ; \ fi ; Making clean in psp rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ] ; then \ echo MOTION.o psp.o psp_olddebug.o psp_cmp_dE_Qlm.o paw.o psp_stress.o semicore.o semicore_force.o psp_U.o psp_ld.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ fi ; \ fi ; Making clean in Grsm_list rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ] ; then \ echo pspw_Grsm_list.o pspw_lmbfgs.o pspw_lmbfgs2.o pspw_lmbfgs3.o pspw_diis.o pspw_rmmdiis.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ fi ; \ fi ; Making clean in aorbs rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ] ; then \ echo aorbs.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ fi ; \ fi ; Making clean in truncating_function rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ] ; then \ echo truncating_function.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ fi ; \ fi ; rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/ ] ; then \ echo | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/ ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/ | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/ ; \ fi ; \ fi ; Making clean in kbpp rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ] ; then \ echo psp_formatter_input.o psp_formatter.o psp_stress_formatter.o pawppv1.o hghppv1.o HGH_local.o HGH_nonlocal.o Tesseral.o kbppv3.o kbppv3-stress.o setup_kbpp.o kbpp_ray.o integrate_kbppv3.o integrate_kbppv3_new.o integrate_kbppv3_ray.o integrate_stress.o integrate_stress_new.o integrate_stress_ray.o aorbs_formatter.o kbpp_orb.o integrate_kbpp_orb.o integrate_pawppv1.o integrate_paw_ray.o kbppv3d.o kbppv3d_stress.o integrate_kbppv3d.o integrate_d_stress.o integrate_kbppv3d_new.o integrate_d_stress_new.o kbppv3e.o kbppv3e_stress.o integrate_kbppv3e.o integrate_kbppv3e_new.o integrate_kbppv3e_ray.o integrate_e_stress.o integrate_e_stress_new.o integrate_e_stress_ray.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ fi ; \ fi ; Making clean in makepsi rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ] ; then \ echo wvfnc_init_input.o wvfnc_init.o wvfnc_new.o wvfnc_expander_input.o wvfnc_expander.o wvfnc_reformat.o wvfnc_ionize.o wvfnc_adjust.o wvfnc_convert_restricted.o v_wvfnc_init_input.o v_wvfnc_init.o v_wvfnc_new.o pspw_wannier_input.o pspw_wannier.o silvestrelli_overlap.o silvestrelli_minimize.o pspw_wannier_old.o silvestrelli_overlap_old.o silvestrelli_minimize_old.o pspw_wannier2.o pspw_translate.o expand_cell.o wvfnc_expand_cell.o band_reformat_c_wvfnc.o makenodefunctions.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ fi ; \ fi ; Making clean in cpsd rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ] ; then \ echo cpsd_input.o cpmd_input.o cpsdv5.o cpmdv5.o mmsdv1.o inner_loop_md.o mm_loop.o psi_lmbda.o psi_lmbda_sic.o psi_lmbda_paw.o psi_lmbda2.o psi_lmbda3.o psi_lmbda_omp.o fei_output.o dipole_motion.o pspw_et.o runsocket.o psi_lmbda_omp.o inner_loop.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ fi ; \ fi ; Making clean in cgsd rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ] ; then \ echo cgsd_input.o pspw_noit_energy.o pspw_energy.o pspw_gradient.o pspw_bq_gradient.o pspw_stress.o cgsdv5.o cgmontecarlov1.o cgoptimize1.o cgmdv5.o mmmdv1.o cgsd_noit_energy.o cgsd_energy.o cgsd_excited.o cgsd_oep_eigenvalues.o cgminimize.o cgminimize2.o cgminimizeABC.o bfgsminimize.o bfgsminimize2.o bfgsminimize3.o bfgsminimizeABC.o bybminimize0.o bybminimize.o bybminimize2.o sdminimize.o nominimize.o md_energy.o kp_structure.o pspw_director.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ fi ; \ fi ; Making clean in analysis Making clean in APC rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ] ; then \ echo pspw_APC.o pspw_atom_Efield.o util_diag_jacobi.o util_sorteps.o pspw_atom_Efield_grad.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ fi ; \ fi ; rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ] ; then \ echo analysis_input.o analysis.o orb_pop.o orb_pop_kawai.o orb_pop_aorb.o orb.o pspw_Lubin_water_analysis.o pspw_atom_analysis.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ fi ; \ fi ; Making clean in cell_optimize rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ] ; then \ echo cell_optimize_input.o cell_optimize.o update_unitcell.o pspw_stress_numerical.o pspw_force_numerical.o force_fd.o stress_fd.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ fi ; \ fi ; Making clean in qmmm Making clean in pspw_LJ rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ] ; then \ echo pspw_LJ.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ fi ; \ fi ; Making clean in pspw_Q rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ] ; then \ echo pspw_Q.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ fi ; \ fi ; Making clean in pspw_Pair rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ] ; then \ echo pspw_Pair.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ fi ; \ fi ; Making clean in mmq rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ] ; then \ echo mmq.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ fi ; \ fi ; rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ] ; then \ echo pspw_qmmm_input.o pspw_qmmm.o pspw_2qmmm.o pspw_springs.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ fi ; \ fi ; Making clean in charge rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ] ; then \ echo pspw_charge.o pspw_efield.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ fi ; \ fi ; Making clean in dplot rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ] ; then \ echo pspw_dplot_input.o pspw_dplot.o pspw_dplot_iteration.o ELF.o Ursenbach_smoother.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ fi ; \ fi ; Making clean in lcao rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ] ; then \ echo lcao_wvfnc.o wvfnc_new_lcao_density.o lcao_write_matrix.o lcao_generate_smatrix.o lcao_generate_kematrix.o lcao_generate_vlmatrix.o lcao_generate_vnlmatrix.o lcao_generate_vhxcmatrix.o lcao_init_dn.o lcao_new_dn.o lcao_make_psi.o lcao_write_psi.o lcaov1.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ fi ; \ fi ; rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ] ; then \ echo task_pspw.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in paw Making realclean in paw_geometry rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ] ; then \ echo | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in paw_ma rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ] ; then \ echo paw_ma.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in paw_utils rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ] ; then \ echo integrate.o paw_utils.o io_utils.o chkerr.o double_factorial.o bessel_transform.o paw_gauss_weights.o paw_spher_grid.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in paw_basis rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ] ; then \ echo paw_basis.o paw_small_basis.o paw_basis_data.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in paw_proj rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ] ; then \ echo paw_proj.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in paw_matrix rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ] ; then \ echo paw_comp_charge_matrix.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in paw_ovlp rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ] ; then \ echo paw_ovlp.o paw_overlap_matrix.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in paw_comp_charge rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ] ; then \ echo paw_comp_charge.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in paw_special_functions rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ] ; then \ echo paw_spher_func.o paw_double_factorial.o paw_gamma_function.o paw_hypergeom1F1.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in paw_gaunt rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ] ; then \ echo paw_gaunt.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in paw_kinetic rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ] ; then \ echo paw_energy_kin_atom.o paw_matrix_kin.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in paw_vloc rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ] ; then \ echo paw_energy_vloc_atom.o paw_matrix_vloc.o paw_vloc.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in paw_ion_potential rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ] ; then \ echo paw_energy_ion_atom.o paw_matrix_ion.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in paw_core rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ] ; then \ echo paw_energy_core_atom.o paw_matrix_core.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in paw_hartree rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ] ; then \ echo paw_matrix_hartree.o paw_pot_hartree.o paw_energy_hartree_atom.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in paw_comp_pot rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ] ; then \ echo paw_matrix_comp_pot.o paw_pot_comp.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in paw_mult rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ] ; then \ echo paw_mult.o paw_mult_interaction.o paw_mult_energy.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in paw_nonlocal rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ] ; then \ echo paw_nonlocal.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in paw_density rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ] ; then \ echo paw_density.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in paw_xc rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ] ; then \ echo paw_xc.o paw_vosko.o paw_dirac_x.o paw_gga.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in paw_force rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ] ; then \ echo paw_force.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in paw_Grsm_list rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ] ; then \ echo paw_Grsm_list.o paw_lmbfgs.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in paw_psi rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ] ; then \ echo paw_psi.o paw_psi2.o paw_psi_new.o paw_psi_H.o paw_electron.o paw_geodesic.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in cpsd rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ] ; then \ echo paw_sd.o paw_cpmd.o paw_inner_loop.o paw_inner_loop_md.o psi_marat_write.o paw_output.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in cgsd rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ] ; then \ echo paw_energy.o paw_noit_energy.o paw_gradient.o paw_stress.o paw_minimizer.o paw_cgsd_energy.o paw_cgminimize.o paw_bfgsminimize.o paw_nominimize.o paw_sdminimize.o paw_cgsd_noit_energy.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in cell_optimize rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ] ; then \ echo paw_stress_numerical.o paw_stress_fd.o paw_cell_optimize.o paw_update_unitcell.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ fi ; \ fi ; rm -f dependencies rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a make clean Making clean in paw_geometry rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ] ; then \ echo | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ fi ; \ fi ; Making clean in paw_ma rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ] ; then \ echo paw_ma.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ fi ; \ fi ; Making clean in paw_utils rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ] ; then \ echo integrate.o paw_utils.o io_utils.o chkerr.o double_factorial.o bessel_transform.o paw_gauss_weights.o paw_spher_grid.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ fi ; \ fi ; Making clean in paw_basis rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ] ; then \ echo paw_basis.o paw_small_basis.o paw_basis_data.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ fi ; \ fi ; Making clean in paw_proj rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ] ; then \ echo paw_proj.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ fi ; \ fi ; Making clean in paw_matrix rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ] ; then \ echo paw_comp_charge_matrix.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ fi ; \ fi ; Making clean in paw_ovlp rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ] ; then \ echo paw_ovlp.o paw_overlap_matrix.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ fi ; \ fi ; Making clean in paw_comp_charge rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ] ; then \ echo paw_comp_charge.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ fi ; \ fi ; Making clean in paw_special_functions rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ] ; then \ echo paw_spher_func.o paw_double_factorial.o paw_gamma_function.o paw_hypergeom1F1.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ fi ; \ fi ; Making clean in paw_gaunt rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ] ; then \ echo paw_gaunt.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ fi ; \ fi ; Making clean in paw_kinetic rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ] ; then \ echo paw_energy_kin_atom.o paw_matrix_kin.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ fi ; \ fi ; Making clean in paw_vloc rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ] ; then \ echo paw_energy_vloc_atom.o paw_matrix_vloc.o paw_vloc.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ fi ; \ fi ; Making clean in paw_ion_potential rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ] ; then \ echo paw_energy_ion_atom.o paw_matrix_ion.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ fi ; \ fi ; Making clean in paw_core rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ] ; then \ echo paw_energy_core_atom.o paw_matrix_core.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ fi ; \ fi ; Making clean in paw_hartree rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ] ; then \ echo paw_matrix_hartree.o paw_pot_hartree.o paw_energy_hartree_atom.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ fi ; \ fi ; Making clean in paw_comp_pot rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ] ; then \ echo paw_matrix_comp_pot.o paw_pot_comp.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ fi ; \ fi ; Making clean in paw_mult rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ] ; then \ echo paw_mult.o paw_mult_interaction.o paw_mult_energy.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ fi ; \ fi ; Making clean in paw_nonlocal rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ] ; then \ echo paw_nonlocal.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ fi ; \ fi ; Making clean in paw_density rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ] ; then \ echo paw_density.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ fi ; \ fi ; Making clean in paw_xc rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ] ; then \ echo paw_xc.o paw_vosko.o paw_dirac_x.o paw_gga.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ fi ; \ fi ; Making clean in paw_force rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ] ; then \ echo paw_force.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ fi ; \ fi ; Making clean in paw_Grsm_list rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ] ; then \ echo paw_Grsm_list.o paw_lmbfgs.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ fi ; \ fi ; Making clean in paw_psi rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ] ; then \ echo paw_psi.o paw_psi2.o paw_psi_new.o paw_psi_H.o paw_electron.o paw_geodesic.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ fi ; \ fi ; Making clean in cpsd rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ] ; then \ echo paw_sd.o paw_cpmd.o paw_inner_loop.o paw_inner_loop_md.o psi_marat_write.o paw_output.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ fi ; \ fi ; Making clean in cgsd rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ] ; then \ echo paw_energy.o paw_noit_energy.o paw_gradient.o paw_stress.o paw_minimizer.o paw_cgsd_energy.o paw_cgminimize.o paw_bfgsminimize.o paw_nominimize.o paw_sdminimize.o paw_cgsd_noit_energy.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ fi ; \ fi ; Making clean in cell_optimize rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ] ; then \ echo paw_stress_numerical.o paw_stress_fd.o paw_cell_optimize.o paw_update_unitcell.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ fi ; \ fi ; rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt rm: cannot remove 'paw_core': Is a directory make[5]: [../../config/makelib.h:316: clean] Error 1 (ignored) if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ] ; then \ echo task_paw.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in band Making realclean in minimizer rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ] ; then \ echo band_minimizer.o c_cgsd_energy.o c_cgsd_noit_energy.o c_cgsd_energy_gradient.o c_cgsd_energy_stress.o c_cgsd_excited.o c_cgminimize.o c_cgminimize2.o c_cgminimizeABC.o c_bfgsminimize.o c_bfgsminimizeABC.o c_bybminimize0.o c_bybminimize.o c_bybminimize2.o c_sdminimize.o c_nominimize.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in structure rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ] ; then \ echo band_structure.o band_interpolate_structure.o band_kp_structure.o band_fft_structure.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in cpsd rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ] ; then \ echo band_sd.o band_cpmd.o band_inner_loop.o band_inner_loop_md.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in cell_optimize rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ] ; then \ echo band_stress_numerical.o band_stress_fd.o band_cell_optimize.o band_update_unitcell.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in kbpp rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ] ; then \ echo cpsp_formatter_auto.o borbs_formatter.o kbpp_band.o kbpp_band_orb.o setup_kbpp_band.o integrate_kbpp_band_local.o integrate_kbpp_band_nonlocal.o integrate_kbpp_band_orb.o kbpp_band_ray.o integrate_kbpp_band_ray.o integrate_kbpp_band_local_new.o integrate_kbpp_band_nonlocal_new.o cpsp_stress_formatter_auto.o kbpp_band_stress.o integrate_kbpp_band_stress_local.o integrate_kbpp_band_stress_nonlocal.o integrate_kbpp_band_stress_ray.o integrate_kbpp_band_stress_local_new.o integrate_kbpp_band_stress_nonlocal_new.o HGH_band_local.o HGH_band_nonlocal.o Tesseral_band.o Spherical_band.o hghpp_band.o rkbpp_band.o kbpp_e_band.o integrate_kbpp_e_band_nonlocal.o integrate_kbpp_e_band_nonlocal_new.o integrate_kbpp_e_band_local.o integrate_kbpp_e_band_local_new.o integrate_kbpp_e_band_ray.o kbpp_e_band_stress.o integrate_kbpp_e_band_stress_local.o integrate_kbpp_e_band_stress_local_new.o integrate_kbpp_e_band_stress_ray.o integrate_kbpp_e_band_stress_nonlocal.o integrate_kbpp_e_band_stress_nonlocal_new.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in makepsi rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ] ; then \ echo c_wvfnc_new.o c_wvfnc_expander.o c_wvfnc_adjust.o c_v_wvfnc_new.o pspw_reformat_c_wvfnc.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in lib Making realclean in cpsp rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ] ; then \ echo cpsp.o cpsp_relativistic.o cpsp_projector.o cpsp_stress.o c_semicore.o c_semicore_force.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in ke rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ] ; then \ echo cke.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in coulomb rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ] ; then \ echo c_coulomb.o c_coulomb_screened.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in electron rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ] ; then \ echo c_electron.o cpsi_H.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in psi rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ] ; then \ echo cpsi.o c_geodesic.o c_geodesic2.o cpsi_lmbda.o cpsi_lmbda2.o cpsi_KS.o BGrsm.o cpsi_spin2.o c_check.o cpsi_read.o cpsi_write.o crho_read.o crho_write.o cpsi_new.o v_cpsi_new.o v_cpsi_read.o v_cpsi_write.o c_rho_symmetrizer.o cpsi_printeigall.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in hfx rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ] ; then \ echo band_hfx.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in Grsm_list rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ] ; then \ echo band_Grsm_list.o band_lmbfgs.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in borbs rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ] ; then \ echo borbs.o borb_projector.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ; \ fi ; \ fi ; rm -f dependencies rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/ rm: cannot remove '/build/reproducible-path/nwchem-7.2.3/lib/LINUX/': Is a directory make[5]: [../../../config/makelib.h:357: realclean] Error 1 (ignored) make clean Making clean in cpsp rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ] ; then \ echo cpsp.o cpsp_relativistic.o cpsp_projector.o cpsp_stress.o c_semicore.o c_semicore_force.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ; \ fi ; \ fi ; Making clean in ke rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ] ; then \ echo cke.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ; \ fi ; \ fi ; Making clean in coulomb rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ] ; then \ echo c_coulomb.o c_coulomb_screened.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ; \ fi ; \ fi ; Making clean in electron rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ] ; then \ echo c_electron.o cpsi_H.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ; \ fi ; \ fi ; Making clean in psi rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ] ; then \ echo cpsi.o c_geodesic.o c_geodesic2.o cpsi_lmbda.o cpsi_lmbda2.o cpsi_KS.o BGrsm.o cpsi_spin2.o c_check.o cpsi_read.o cpsi_write.o crho_read.o crho_write.o cpsi_new.o v_cpsi_new.o v_cpsi_read.o v_cpsi_write.o c_rho_symmetrizer.o cpsi_printeigall.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ; \ fi ; \ fi ; Making clean in hfx rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ] ; then \ echo band_hfx.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ; \ fi ; \ fi ; Making clean in Grsm_list rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ] ; then \ echo band_Grsm_list.o band_lmbfgs.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ; \ fi ; \ fi ; Making clean in borbs rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ] ; then \ echo borbs.o borb_projector.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ; \ fi ; \ fi ; rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/ ] ; then \ echo | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/ ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/ | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/ ; \ fi ; \ fi ; rm -f dependencies Making realclean in dplot rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ] ; then \ echo band_dplot_input.o band_dplot.o band_dplot_iteration.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in analysis Making realclean in APC rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ] ; then \ echo band_APC.o band_atom_Efield.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ; \ fi ; \ fi ; rm -f dependencies rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a make clean Making clean in APC rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ] ; then \ echo band_APC.o band_atom_Efield.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ; \ fi ; \ fi ; rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ] ; then \ echo band_analysis.o orb_pop_borb.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ; \ fi ; \ fi ; rm -f dependencies rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a make clean Making clean in minimizer rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ] ; then \ echo band_minimizer.o c_cgsd_energy.o c_cgsd_noit_energy.o c_cgsd_energy_gradient.o c_cgsd_energy_stress.o c_cgsd_excited.o c_cgminimize.o c_cgminimize2.o c_cgminimizeABC.o c_bfgsminimize.o c_bfgsminimizeABC.o c_bybminimize0.o c_bybminimize.o c_bybminimize2.o c_sdminimize.o c_nominimize.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ; \ fi ; \ fi ; Making clean in structure rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ] ; then \ echo band_structure.o band_interpolate_structure.o band_kp_structure.o band_fft_structure.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ; \ fi ; \ fi ; Making clean in cpsd rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ] ; then \ echo band_sd.o band_cpmd.o band_inner_loop.o band_inner_loop_md.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ; \ fi ; \ fi ; Making clean in cell_optimize rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ] ; then \ echo band_stress_numerical.o band_stress_fd.o band_cell_optimize.o band_update_unitcell.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ; \ fi ; \ fi ; Making clean in kbpp rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ] ; then \ echo cpsp_formatter_auto.o borbs_formatter.o kbpp_band.o kbpp_band_orb.o setup_kbpp_band.o integrate_kbpp_band_local.o integrate_kbpp_band_nonlocal.o integrate_kbpp_band_orb.o kbpp_band_ray.o integrate_kbpp_band_ray.o integrate_kbpp_band_local_new.o integrate_kbpp_band_nonlocal_new.o cpsp_stress_formatter_auto.o kbpp_band_stress.o integrate_kbpp_band_stress_local.o integrate_kbpp_band_stress_nonlocal.o integrate_kbpp_band_stress_ray.o integrate_kbpp_band_stress_local_new.o integrate_kbpp_band_stress_nonlocal_new.o HGH_band_local.o HGH_band_nonlocal.o Tesseral_band.o Spherical_band.o hghpp_band.o rkbpp_band.o kbpp_e_band.o integrate_kbpp_e_band_nonlocal.o integrate_kbpp_e_band_nonlocal_new.o integrate_kbpp_e_band_local.o integrate_kbpp_e_band_local_new.o integrate_kbpp_e_band_ray.o kbpp_e_band_stress.o integrate_kbpp_e_band_stress_local.o integrate_kbpp_e_band_stress_local_new.o integrate_kbpp_e_band_stress_ray.o integrate_kbpp_e_band_stress_nonlocal.o integrate_kbpp_e_band_stress_nonlocal_new.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ; \ fi ; \ fi ; Making clean in makepsi rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ] ; then \ echo c_wvfnc_new.o c_wvfnc_expander.o c_wvfnc_adjust.o c_v_wvfnc_new.o pspw_reformat_c_wvfnc.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ; \ fi ; \ fi ; Making clean in lib Making clean in cpsp rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ] ; then \ echo cpsp.o cpsp_relativistic.o cpsp_projector.o cpsp_stress.o c_semicore.o c_semicore_force.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ; \ fi ; \ fi ; Making clean in ke rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ] ; then \ echo cke.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ; \ fi ; \ fi ; Making clean in coulomb rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ] ; then \ echo c_coulomb.o c_coulomb_screened.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ; \ fi ; \ fi ; Making clean in electron rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ] ; then \ echo c_electron.o cpsi_H.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ; \ fi ; \ fi ; Making clean in psi rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ] ; then \ echo cpsi.o c_geodesic.o c_geodesic2.o cpsi_lmbda.o cpsi_lmbda2.o cpsi_KS.o BGrsm.o cpsi_spin2.o c_check.o cpsi_read.o cpsi_write.o crho_read.o crho_write.o cpsi_new.o v_cpsi_new.o v_cpsi_read.o v_cpsi_write.o c_rho_symmetrizer.o cpsi_printeigall.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ; \ fi ; \ fi ; Making clean in hfx rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ] ; then \ echo band_hfx.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ; \ fi ; \ fi ; Making clean in Grsm_list rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ] ; then \ echo band_Grsm_list.o band_lmbfgs.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ; \ fi ; \ fi ; Making clean in borbs rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ] ; then \ echo borbs.o borb_projector.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ; \ fi ; \ fi ; rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/ ] ; then \ echo | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/ ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/ | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/ ; \ fi ; \ fi ; Making clean in dplot rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ] ; then \ echo band_dplot_input.o band_dplot.o band_dplot_iteration.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ; \ fi ; \ fi ; Making clean in analysis Making clean in APC rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ] ; then \ echo band_APC.o band_atom_Efield.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ; \ fi ; \ fi ; rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ] ; then \ echo band_analysis.o orb_pop_borb.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ; \ fi ; \ fi ; rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ] ; then \ echo band_input.o task_band.o band_energy.o band_noit_energy.o band_gradient.o band_stress.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in ofpw Making realclean in minimizer rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libofpw.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libofpw.a ] ; then \ echo ofpw_minimizer.o ofpw_cgsd_energy.o ofpw_cgminimize.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libofpw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libofpw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libofpw.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in cpsd rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libofpw.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libofpw.a ] ; then \ echo ofpwsd.o inner_loop_ofpw.o chi_lmbda.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libofpw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libofpw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libofpw.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in lib Making realclean in chi rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libofpw.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libofpw.a ] ; then \ echo chi_read.o chi_write.o chi_new.o chi_expander.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libofpw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libofpw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libofpw.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in electron rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libofpw.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libofpw.a ] ; then \ echo chi_H.o chi_Hv4.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libofpw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libofpw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libofpw.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in ke rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libofpw.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libofpw.a ] ; then \ echo v_thomasfermi.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libofpw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libofpw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libofpw.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in WGC rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libofpw.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libofpw.a ] ; then \ echo wgc.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libofpw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libofpw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libofpw.a ; \ fi ; \ fi ; rm -f dependencies rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/ rm: cannot remove '/build/reproducible-path/nwchem-7.2.3/lib/LINUX/': Is a directory make[5]: [../../../config/makelib.h:357: realclean] Error 1 (ignored) make clean Making clean in chi rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libofpw.a ] ; then \ echo chi_read.o chi_write.o chi_new.o chi_expander.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libofpw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libofpw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libofpw.a ; \ fi ; \ fi ; Making clean in electron rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libofpw.a ] ; then \ echo chi_H.o chi_Hv4.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libofpw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libofpw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libofpw.a ; \ fi ; \ fi ; Making clean in ke rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libofpw.a ] ; then \ echo v_thomasfermi.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libofpw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libofpw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libofpw.a ; \ fi ; \ fi ; Making clean in WGC rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libofpw.a ] ; then \ echo wgc.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libofpw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libofpw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libofpw.a ; \ fi ; \ fi ; rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/ ] ; then \ echo | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/ ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/ | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/ ; \ fi ; \ fi ; rm -f dependencies rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libofpw.a make clean Making clean in minimizer rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libofpw.a ] ; then \ echo ofpw_minimizer.o ofpw_cgsd_energy.o ofpw_cgminimize.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libofpw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libofpw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libofpw.a ; \ fi ; \ fi ; Making clean in cpsd rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libofpw.a ] ; then \ echo ofpwsd.o inner_loop_ofpw.o chi_lmbda.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libofpw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libofpw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libofpw.a ; \ fi ; \ fi ; Making clean in lib Making clean in chi rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libofpw.a ] ; then \ echo chi_read.o chi_write.o chi_new.o chi_expander.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libofpw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libofpw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libofpw.a ; \ fi ; \ fi ; Making clean in electron rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libofpw.a ] ; then \ echo chi_H.o chi_Hv4.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libofpw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libofpw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libofpw.a ; \ fi ; \ fi ; Making clean in ke rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libofpw.a ] ; then \ echo v_thomasfermi.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libofpw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libofpw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libofpw.a ; \ fi ; \ fi ; Making clean in WGC rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libofpw.a ] ; then \ echo wgc.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libofpw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libofpw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libofpw.a ; \ fi ; \ fi ; rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/ ] ; then \ echo | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/ ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/ | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/ ; \ fi ; \ fi ; rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libofpw.a ] ; then \ echo ofpw_energy.o task_ofpw.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libofpw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libofpw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libofpw.a ; \ fi ; \ fi ; rm -f dependencies rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpw.a make clean USE_OPENMP undefined USE_OPENMP undefined Making clean in nwpwlib Making clean in Parallel rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ] ; then \ echo Parallel.o Parallel-mpi.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ fi ; \ fi ; Making clean in D1dB rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ] ; then \ echo D1dB.o Dne.o Dnex.o skew.o Dne_omp.o D1dB-mpi.o D1dBs-mpi.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ fi ; \ fi ; Making clean in D3dB rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ] ; then \ echo D3dB-new.o D3dBs-new.o generate_map_indexes.o hilbert.o hcurve.o olist.o trans.o D3dB_pfft.o D3dBs_pfft.o D3dB-mpi.o D3dBs-mpi.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ fi ; \ fi ; Making clean in Pneb rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ] ; then \ echo Pneb.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ fi ; \ fi ; Making clean in K1dB rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ] ; then \ echo K1dB.o K1dB-mpi.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ fi ; \ fi ; Making clean in C1dB rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ] ; then \ echo C1dB.o C1dB-mpi.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ fi ; \ fi ; Making clean in C3dB rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ] ; then \ echo C3dB-new.o c_trans.o C3dB_pfft.o C3dB-mpi.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ fi ; \ fi ; Making clean in DMatrix rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ] ; then \ echo DMatrix.o DMatrix-mpi.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ fi ; \ fi ; Making clean in CMatrix rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ] ; then \ echo CMatrix.o CMatrix-mpi.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ fi ; \ fi ; Making clean in TMatrix rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ] ; then \ echo dgemm_omp.o dgamm_omp.o daxpy_omp.o saxpy_omp.o dscal_omp.o zscal_omp.o ffm_multiply_omp_group.o zgemm_omp.o sgemm_omp.o ffw_multiply_omp_group.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ fi ; \ fi ; Making clean in control rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ] ; then \ echo control.o psi_get_ne.o psi_get_version.o psi_get_header.o cpsi_get_header.o rho_check_header.o get_psp_type.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ fi ; \ fi ; Making clean in lattice rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ] ; then \ echo lattice.o mask_init.o pack.o cloak.o cram.o balance.o c_balance.o G_init.o c_G_init.o strfac.o cstrfac.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ fi ; \ fi ; Making clean in io rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ] ; then \ echo compressed_io.o nwpw_message.o second.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ fi ; \ fi ; Making clean in ion Making clean in shake rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ] ; then \ echo shake_chain.o shake_chain2.o shake_chain3.o shake_bonddiff.o shake_analysis.o molecular.o pspw_molecule.o pspw_atom.o pspw_bond.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ fi ; \ fi ; rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ] ; then \ echo center.o ion_FixIon.o incell1.o incell2.o incell3.o unfold.o xyz.o ion.o katm_list.o fcoord.o seperate_molpsp.o seperate_pointcharge.o ion_scaling_atoms.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ fi ; \ fi ; Making clean in pseudopotential Making clean in paw_atom rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ] ; then \ echo paw_atom_driver.o paw_atom.o paw_basis.o paw_scattering.o paw_schrodin.o paw_pauli.o paw_orbitals.o paw_kinetic_energy.o paw_potential.o paw_dirac_exchange.o paw_vosko.o paw_hartree.o paw_core.o paw_comp_charge.o paw_ion.o paw_matrix_elements.o paw_pred_cor.o paw_loggrid.o paw_bisect.o paw_error_function.o paw_get_inverse.o paw_my_constants.o paw_utilities.o paw_output.o paw_sdir.o paw_my_memory.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ fi ; \ fi ; rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ] ; then \ echo psp_generator_input.o pspsolve.o hgh_parse.o cpi_parse.o teter_parse.o carter_parse.o qmmm_parse.o get_word.o name.o loggrid.o pred_cor.o spline.o grids.o atom.o schrodin.o pauli.o dirac.o zora.o dft.o hartree.o dirac_exchange.o perdew_wang.o perdew_zunger.o vosko.o pbe_exchange.o pbe_correlation.o revpbe_exchange.o revpbe_correlation.o becke_exchange.o lyp_correlation.o hamann.o troullier.o xpansion.o gaussj.o vanderbilt.o xpansion2.o psp1d.o generate_rho_semicore.o debug.o rhamann.o rtroullier.o rpsp.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ fi ; \ fi ; Making clean in utilities Making clean in paw_utilities rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ] ; then \ echo nwpw_gaunt.o nwpw_compcharge.o nwpw_gintegrals3.o nwpw_xc.o nwpw_vosko.o nwpw_gga.o nwpw_SpecialKummer.o nwpw_GaussBessel.o nwpw_WGaussian.o nwpw_gauss_weights.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ fi ; \ fi ; rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ] ; then \ echo nwpw_filefind.o nwpw_scratch.o nwpw_list.o nwpw_scf_mixing.o nwpw_spline.o nwpw_interp.o kerker_G.o cpmd_properties.o nwpw_rdf.o pair_dist.o pair_dist2.o pair_distab.o auto_corr.o generate_unfolded_xyz.o matrix.o simp.o is_sORd.o psi_filefind.o v_psi_filefind.o getfilling.o CIF_write.o densityofstates.o MOTION_nframes.o spdf_name.o cell.o cellgeometry.o cpsi_data.o psi_data.o butter.o print_elapsed_time.o log_integrate.o nwpw_parse.o nwpw_matrix_invert.o analysis_expansion_coef.o nwpw_double_factorial.o nwpw_kbpp_ray.o nwpw_talker.o nwpw_expression.o nwpw_emachine.o BA_memory.o btdb.o beom.o task_paulsmatrix.o nwpw_cosmo.o nwpw_born.o nwpw_cdft.o nwpw_fftpack3d.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ fi ; \ fi ; Making clean in unitcell rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ] ; then \ echo simulation_cell_input.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ fi ; \ fi ; Making clean in brillouin_zone rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ] ; then \ echo brillouin_zone_input.o brillioun.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ fi ; \ fi ; Making clean in fractional rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ] ; then \ echo fractional.o frac_occ_input.o frac_occ.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ fi ; \ fi ; Making clean in linesearch rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ] ; then \ echo linesearch.o Order_Values.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ fi ; \ fi ; Making clean in timing rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ] ; then \ echo nwpw_timing.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ fi ; \ fi ; Making clean in ewald rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ] ; then \ echo ewald.o ewald_strfac.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ fi ; \ fi ; Making clean in thermostats rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ] ; then \ echo nose-hoover.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ fi ; \ fi ; Making clean in MetaDynamics rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ] ; then \ echo metadynamics_input.o metadynamics_aux.o metadynamics.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ fi ; \ fi ; Making clean in TAMD rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ] ; then \ echo tamd_input.o tamd.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ fi ; \ fi ; Making clean in FMM rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ] ; then \ echo fmm.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ fi ; \ fi ; Making clean in md_xs Making clean in FEFF6L rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ] ; then \ echo feff6Lib.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ fi ; \ fi ; rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ] ; then \ echo md_xs_input.o md_xs.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ fi ; \ fi ; Making clean in nwpwxc rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ] ; then \ echo nwpwxc_block.o nwpwxc_add.o nwpwxc_query.o nwpwxc_nwchem.o nwpwxc_vdw3d.o nwpwxc_eval.o nwpwxc_x_att.o nwpwxc_x_b88.o nwpwxc_x_bnl.o nwpwxc_x_camb88.o nwpwxc_x_camlsd.o nwpwxc_x_campbe.o nwpwxc_x_cams12.o nwpwxc_x_dirac.o nwpwxc_x_gill.o nwpwxc_x_hse08.o nwpwxc_x_ft97.o nwpwxc_x_m05.o nwpwxc_x_m06.o nwpwxc_x_m11.o nwpwxc_x_opt.o nwpwxc_x_pbe.o nwpwxc_x_rpbe.o nwpwxc_x_pkzb99.o nwpwxc_x_s12.o nwpwxc_x_sogga.o nwpwxc_x_tpss03.o nwpwxc_x_wpbe.o nwpwxc_x_vs98.o nwpwxc_c_b95.o nwpwxc_c_ft97.o nwpwxc_c_lyp.o nwpwxc_c_m05.o nwpwxc_c_m06.o nwpwxc_c_m11.o nwpwxc_c_opt.o nwpwxc_c_p91.o nwpwxc_c_p91_vwn5.o nwpwxc_c_pw91lda.o nwpwxc_c_sogga.o nwpwxc_c_pbe.o nwpwxc_c_Mpbe.o nwpwxc_c_pkzb99.o nwpwxc_c_tpss03.o nwpwxc_c_vs98.o nwpwxc_c_lsda.o nwpwxc_c_vwn1.o nwpwxc_c_vwn1_rpa.o nwpwxc_c_vwn2.o nwpwxc_c_vwn3.o nwpwxc_c_vwn4.o nwpwxc_c_vwn5.o nwpwxc_c_op.o nwpwxc_cs00.o nwpwxc_vdw3b.o nwpwxc_vdw3c.o nwpwxcP_xc_b97.o nwpwxc_x_b97.o nwpwxc_c_b97.o nwpwxc_xc_kt1.o nwpwxc_c_spbe.o nwpwxc_x_ssbD_1.o nwpwxc_c_perdew81.o nwpwxc_c_perdew86.o nwpwxc_x_pw91.o nwpwxc_x_pw6.o nwpwxc_x_b86b.o nwpwxc_x_scan.o nwpwxc_c_scan.o nwpwxc_vdw3a.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ fi ; \ fi ; rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/ ] ; then \ echo | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/ ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/ | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/ ; \ fi ; \ fi ; Making clean in libraryps rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ] ; then \ echo nwpw_library.o nwpw_libfile.o nwpw_set_library.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ fi ; \ fi ; Making clean in pspw Making clean in lib Making clean in psi rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ] ; then \ echo dipole.o dipole_efield.o orthocheck.o psi.o psi_spin2.o geodesic.o geodesic2.o Grassman.o psi_dmatrix.o psi_read.o psi_write.o rho_write.o rho_read.o v_psi_read.o v_psi_write.o psi_new.o v_psi_new.o psi_history.o psi_write_filename.o psi_read_filename.o polarizability.o berry_phase_pol.o rho_symmetrizer.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ fi ; \ fi ; Making clean in electron rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ] ; then \ echo psi_H.o psi_Hv4.o electron.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ fi ; \ fi ; Making clean in ke rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ] ; then \ echo ke.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ fi ; \ fi ; Making clean in coulomb rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ] ; then \ echo coulomb.o coulomb2.o coulomb_screened.o coulomb_screened_small.o coulomb_filter.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ fi ; \ fi ; Making clean in exchange-correlation Making clean in vdw-DF rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ] ; then \ echo vdw-DF.o vdw_DF_kernel.o vdw_DF_get_qmesh_filename.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ fi ; \ fi ; rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ] ; then \ echo v_bwexc_all.o v_exc.o v_dirac.o v_mexc.o v_bwexc.o v_bwexc_euv.o nwpw_meta_gga.o pbe96.o pbesol.o revpbe.o blyp.o b3lyp.o bnl2007_x.o hsepbe.o beef_gga.o pw92c.o vs98.o tpss03.o scan.o r2scan.o pw91c.o pbe96x.o pbe96c.o m06.o m06-l.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ fi ; \ fi ; Making clean in sic rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ] ; then \ echo pspw_sic.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ fi ; \ fi ; Making clean in hfx rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ] ; then \ echo pspw_hfx.o pspw_shfx.o pspw_hfx_localized.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ fi ; \ fi ; Making clean in ion rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ] ; then \ echo ion_ion.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ fi ; \ fi ; Making clean in psp rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ] ; then \ echo MOTION.o psp.o psp_olddebug.o psp_cmp_dE_Qlm.o paw.o psp_stress.o semicore.o semicore_force.o psp_U.o psp_ld.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ fi ; \ fi ; Making clean in Grsm_list rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ] ; then \ echo pspw_Grsm_list.o pspw_lmbfgs.o pspw_lmbfgs2.o pspw_lmbfgs3.o pspw_diis.o pspw_rmmdiis.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ fi ; \ fi ; Making clean in aorbs rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ] ; then \ echo aorbs.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ fi ; \ fi ; Making clean in truncating_function rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ] ; then \ echo truncating_function.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ fi ; \ fi ; rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/ ] ; then \ echo | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/ ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/ | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/ ; \ fi ; \ fi ; Making clean in kbpp rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ] ; then \ echo psp_formatter_input.o psp_formatter.o psp_stress_formatter.o pawppv1.o hghppv1.o HGH_local.o HGH_nonlocal.o Tesseral.o kbppv3.o kbppv3-stress.o setup_kbpp.o kbpp_ray.o integrate_kbppv3.o integrate_kbppv3_new.o integrate_kbppv3_ray.o integrate_stress.o integrate_stress_new.o integrate_stress_ray.o aorbs_formatter.o kbpp_orb.o integrate_kbpp_orb.o integrate_pawppv1.o integrate_paw_ray.o kbppv3d.o kbppv3d_stress.o integrate_kbppv3d.o integrate_d_stress.o integrate_kbppv3d_new.o integrate_d_stress_new.o kbppv3e.o kbppv3e_stress.o integrate_kbppv3e.o integrate_kbppv3e_new.o integrate_kbppv3e_ray.o integrate_e_stress.o integrate_e_stress_new.o integrate_e_stress_ray.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ fi ; \ fi ; Making clean in makepsi rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ] ; then \ echo wvfnc_init_input.o wvfnc_init.o wvfnc_new.o wvfnc_expander_input.o wvfnc_expander.o wvfnc_reformat.o wvfnc_ionize.o wvfnc_adjust.o wvfnc_convert_restricted.o v_wvfnc_init_input.o v_wvfnc_init.o v_wvfnc_new.o pspw_wannier_input.o pspw_wannier.o silvestrelli_overlap.o silvestrelli_minimize.o pspw_wannier_old.o silvestrelli_overlap_old.o silvestrelli_minimize_old.o pspw_wannier2.o pspw_translate.o expand_cell.o wvfnc_expand_cell.o band_reformat_c_wvfnc.o makenodefunctions.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ fi ; \ fi ; Making clean in cpsd rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ] ; then \ echo cpsd_input.o cpmd_input.o cpsdv5.o cpmdv5.o mmsdv1.o inner_loop_md.o mm_loop.o psi_lmbda.o psi_lmbda_sic.o psi_lmbda_paw.o psi_lmbda2.o psi_lmbda3.o psi_lmbda_omp.o fei_output.o dipole_motion.o pspw_et.o runsocket.o psi_lmbda_omp.o inner_loop.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ fi ; \ fi ; Making clean in cgsd rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ] ; then \ echo cgsd_input.o pspw_noit_energy.o pspw_energy.o pspw_gradient.o pspw_bq_gradient.o pspw_stress.o cgsdv5.o cgmontecarlov1.o cgoptimize1.o cgmdv5.o mmmdv1.o cgsd_noit_energy.o cgsd_energy.o cgsd_excited.o cgsd_oep_eigenvalues.o cgminimize.o cgminimize2.o cgminimizeABC.o bfgsminimize.o bfgsminimize2.o bfgsminimize3.o bfgsminimizeABC.o bybminimize0.o bybminimize.o bybminimize2.o sdminimize.o nominimize.o md_energy.o kp_structure.o pspw_director.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ fi ; \ fi ; Making clean in analysis Making clean in APC rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ] ; then \ echo pspw_APC.o pspw_atom_Efield.o util_diag_jacobi.o util_sorteps.o pspw_atom_Efield_grad.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ fi ; \ fi ; rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ] ; then \ echo analysis_input.o analysis.o orb_pop.o orb_pop_kawai.o orb_pop_aorb.o orb.o pspw_Lubin_water_analysis.o pspw_atom_analysis.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ fi ; \ fi ; Making clean in cell_optimize rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ] ; then \ echo cell_optimize_input.o cell_optimize.o update_unitcell.o pspw_stress_numerical.o pspw_force_numerical.o force_fd.o stress_fd.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ fi ; \ fi ; Making clean in qmmm Making clean in pspw_LJ rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ] ; then \ echo pspw_LJ.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ fi ; \ fi ; Making clean in pspw_Q rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ] ; then \ echo pspw_Q.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ fi ; \ fi ; Making clean in pspw_Pair rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ] ; then \ echo pspw_Pair.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ fi ; \ fi ; Making clean in mmq rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ] ; then \ echo mmq.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ fi ; \ fi ; rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ] ; then \ echo pspw_qmmm_input.o pspw_qmmm.o pspw_2qmmm.o pspw_springs.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ fi ; \ fi ; Making clean in charge rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ] ; then \ echo pspw_charge.o pspw_efield.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ fi ; \ fi ; Making clean in dplot rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ] ; then \ echo pspw_dplot_input.o pspw_dplot.o pspw_dplot_iteration.o ELF.o Ursenbach_smoother.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ fi ; \ fi ; Making clean in lcao rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ] ; then \ echo lcao_wvfnc.o wvfnc_new_lcao_density.o lcao_write_matrix.o lcao_generate_smatrix.o lcao_generate_kematrix.o lcao_generate_vlmatrix.o lcao_generate_vnlmatrix.o lcao_generate_vhxcmatrix.o lcao_init_dn.o lcao_new_dn.o lcao_make_psi.o lcao_write_psi.o lcaov1.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ fi ; \ fi ; rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ] ; then \ echo task_pspw.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ fi ; \ fi ; Making clean in paw Making clean in paw_geometry rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ] ; then \ echo | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ fi ; \ fi ; Making clean in paw_ma rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ] ; then \ echo paw_ma.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ fi ; \ fi ; Making clean in paw_utils rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ] ; then \ echo integrate.o paw_utils.o io_utils.o chkerr.o double_factorial.o bessel_transform.o paw_gauss_weights.o paw_spher_grid.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ fi ; \ fi ; Making clean in paw_basis rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ] ; then \ echo paw_basis.o paw_small_basis.o paw_basis_data.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ fi ; \ fi ; Making clean in paw_proj rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ] ; then \ echo paw_proj.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ fi ; \ fi ; Making clean in paw_matrix rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ] ; then \ echo paw_comp_charge_matrix.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ fi ; \ fi ; Making clean in paw_ovlp rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ] ; then \ echo paw_ovlp.o paw_overlap_matrix.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ fi ; \ fi ; Making clean in paw_comp_charge rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ] ; then \ echo paw_comp_charge.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ fi ; \ fi ; Making clean in paw_special_functions rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ] ; then \ echo paw_spher_func.o paw_double_factorial.o paw_gamma_function.o paw_hypergeom1F1.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ fi ; \ fi ; Making clean in paw_gaunt rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ] ; then \ echo paw_gaunt.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ fi ; \ fi ; Making clean in paw_kinetic rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ] ; then \ echo paw_energy_kin_atom.o paw_matrix_kin.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ fi ; \ fi ; Making clean in paw_vloc rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ] ; then \ echo paw_energy_vloc_atom.o paw_matrix_vloc.o paw_vloc.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ fi ; \ fi ; Making clean in paw_ion_potential rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ] ; then \ echo paw_energy_ion_atom.o paw_matrix_ion.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ fi ; \ fi ; Making clean in paw_core rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ] ; then \ echo paw_energy_core_atom.o paw_matrix_core.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ fi ; \ fi ; Making clean in paw_hartree rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ] ; then \ echo paw_matrix_hartree.o paw_pot_hartree.o paw_energy_hartree_atom.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ fi ; \ fi ; Making clean in paw_comp_pot rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ] ; then \ echo paw_matrix_comp_pot.o paw_pot_comp.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ fi ; \ fi ; Making clean in paw_mult rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ] ; then \ echo paw_mult.o paw_mult_interaction.o paw_mult_energy.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ fi ; \ fi ; Making clean in paw_nonlocal rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ] ; then \ echo paw_nonlocal.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ fi ; \ fi ; Making clean in paw_density rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ] ; then \ echo paw_density.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ fi ; \ fi ; Making clean in paw_xc rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ] ; then \ echo paw_xc.o paw_vosko.o paw_dirac_x.o paw_gga.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ fi ; \ fi ; Making clean in paw_force rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ] ; then \ echo paw_force.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ fi ; \ fi ; Making clean in paw_Grsm_list rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ] ; then \ echo paw_Grsm_list.o paw_lmbfgs.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ fi ; \ fi ; Making clean in paw_psi rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ] ; then \ echo paw_psi.o paw_psi2.o paw_psi_new.o paw_psi_H.o paw_electron.o paw_geodesic.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ fi ; \ fi ; Making clean in cpsd rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ] ; then \ echo paw_sd.o paw_cpmd.o paw_inner_loop.o paw_inner_loop_md.o psi_marat_write.o paw_output.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ fi ; \ fi ; Making clean in cgsd rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ] ; then \ echo paw_energy.o paw_noit_energy.o paw_gradient.o paw_stress.o paw_minimizer.o paw_cgsd_energy.o paw_cgminimize.o paw_bfgsminimize.o paw_nominimize.o paw_sdminimize.o paw_cgsd_noit_energy.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ fi ; \ fi ; Making clean in cell_optimize rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ] ; then \ echo paw_stress_numerical.o paw_stress_fd.o paw_cell_optimize.o paw_update_unitcell.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ fi ; \ fi ; rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt rm: cannot remove 'paw_core': Is a directory make[5]: [../../config/makelib.h:316: clean] Error 1 (ignored) if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ] ; then \ echo task_paw.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpaw.a ; \ fi ; \ fi ; Making clean in band Making clean in minimizer rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ] ; then \ echo band_minimizer.o c_cgsd_energy.o c_cgsd_noit_energy.o c_cgsd_energy_gradient.o c_cgsd_energy_stress.o c_cgsd_excited.o c_cgminimize.o c_cgminimize2.o c_cgminimizeABC.o c_bfgsminimize.o c_bfgsminimizeABC.o c_bybminimize0.o c_bybminimize.o c_bybminimize2.o c_sdminimize.o c_nominimize.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ; \ fi ; \ fi ; Making clean in structure rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ] ; then \ echo band_structure.o band_interpolate_structure.o band_kp_structure.o band_fft_structure.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ; \ fi ; \ fi ; Making clean in cpsd rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ] ; then \ echo band_sd.o band_cpmd.o band_inner_loop.o band_inner_loop_md.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ; \ fi ; \ fi ; Making clean in cell_optimize rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ] ; then \ echo band_stress_numerical.o band_stress_fd.o band_cell_optimize.o band_update_unitcell.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ; \ fi ; \ fi ; Making clean in kbpp rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ] ; then \ echo cpsp_formatter_auto.o borbs_formatter.o kbpp_band.o kbpp_band_orb.o setup_kbpp_band.o integrate_kbpp_band_local.o integrate_kbpp_band_nonlocal.o integrate_kbpp_band_orb.o kbpp_band_ray.o integrate_kbpp_band_ray.o integrate_kbpp_band_local_new.o integrate_kbpp_band_nonlocal_new.o cpsp_stress_formatter_auto.o kbpp_band_stress.o integrate_kbpp_band_stress_local.o integrate_kbpp_band_stress_nonlocal.o integrate_kbpp_band_stress_ray.o integrate_kbpp_band_stress_local_new.o integrate_kbpp_band_stress_nonlocal_new.o HGH_band_local.o HGH_band_nonlocal.o Tesseral_band.o Spherical_band.o hghpp_band.o rkbpp_band.o kbpp_e_band.o integrate_kbpp_e_band_nonlocal.o integrate_kbpp_e_band_nonlocal_new.o integrate_kbpp_e_band_local.o integrate_kbpp_e_band_local_new.o integrate_kbpp_e_band_ray.o kbpp_e_band_stress.o integrate_kbpp_e_band_stress_local.o integrate_kbpp_e_band_stress_local_new.o integrate_kbpp_e_band_stress_ray.o integrate_kbpp_e_band_stress_nonlocal.o integrate_kbpp_e_band_stress_nonlocal_new.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ; \ fi ; \ fi ; Making clean in makepsi rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ] ; then \ echo c_wvfnc_new.o c_wvfnc_expander.o c_wvfnc_adjust.o c_v_wvfnc_new.o pspw_reformat_c_wvfnc.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ; \ fi ; \ fi ; Making clean in lib Making clean in cpsp rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ] ; then \ echo cpsp.o cpsp_relativistic.o cpsp_projector.o cpsp_stress.o c_semicore.o c_semicore_force.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ; \ fi ; \ fi ; Making clean in ke rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ] ; then \ echo cke.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ; \ fi ; \ fi ; Making clean in coulomb rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ] ; then \ echo c_coulomb.o c_coulomb_screened.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ; \ fi ; \ fi ; Making clean in electron rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ] ; then \ echo c_electron.o cpsi_H.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ; \ fi ; \ fi ; Making clean in psi rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ] ; then \ echo cpsi.o c_geodesic.o c_geodesic2.o cpsi_lmbda.o cpsi_lmbda2.o cpsi_KS.o BGrsm.o cpsi_spin2.o c_check.o cpsi_read.o cpsi_write.o crho_read.o crho_write.o cpsi_new.o v_cpsi_new.o v_cpsi_read.o v_cpsi_write.o c_rho_symmetrizer.o cpsi_printeigall.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ; \ fi ; \ fi ; Making clean in hfx rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ] ; then \ echo band_hfx.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ; \ fi ; \ fi ; Making clean in Grsm_list rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ] ; then \ echo band_Grsm_list.o band_lmbfgs.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ; \ fi ; \ fi ; Making clean in borbs rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ] ; then \ echo borbs.o borb_projector.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ; \ fi ; \ fi ; rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/ ] ; then \ echo | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/ ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/ | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/ ; \ fi ; \ fi ; Making clean in dplot rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ] ; then \ echo band_dplot_input.o band_dplot.o band_dplot_iteration.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ; \ fi ; \ fi ; Making clean in analysis Making clean in APC rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ] ; then \ echo band_APC.o band_atom_Efield.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ; \ fi ; \ fi ; rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ] ; then \ echo band_analysis.o orb_pop_borb.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ; \ fi ; \ fi ; rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ] ; then \ echo band_input.o task_band.o band_energy.o band_noit_energy.o band_gradient.o band_stress.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ; \ fi ; \ fi ; Making clean in ofpw Making clean in minimizer rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libofpw.a ] ; then \ echo ofpw_minimizer.o ofpw_cgsd_energy.o ofpw_cgminimize.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libofpw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libofpw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libofpw.a ; \ fi ; \ fi ; Making clean in cpsd rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libofpw.a ] ; then \ echo ofpwsd.o inner_loop_ofpw.o chi_lmbda.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libofpw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libofpw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libofpw.a ; \ fi ; \ fi ; Making clean in lib Making clean in chi rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libofpw.a ] ; then \ echo chi_read.o chi_write.o chi_new.o chi_expander.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libofpw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libofpw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libofpw.a ; \ fi ; \ fi ; Making clean in electron rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libofpw.a ] ; then \ echo chi_H.o chi_Hv4.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libofpw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libofpw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libofpw.a ; \ fi ; \ fi ; Making clean in ke rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libofpw.a ] ; then \ echo v_thomasfermi.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libofpw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libofpw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libofpw.a ; \ fi ; \ fi ; Making clean in WGC rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libofpw.a ] ; then \ echo wgc.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libofpw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libofpw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libofpw.a ; \ fi ; \ fi ; rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/ ] ; then \ echo | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/ ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/ | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/ ; \ fi ; \ fi ; rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libofpw.a ] ; then \ echo ofpw_energy.o task_ofpw.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libofpw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libofpw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libofpw.a ; \ fi ; \ fi ; rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpw.a ] ; then \ echo nwpw_input.o nwpw_default.o nwpw_vectors_input.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpw.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpw.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpw.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in fft /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies Making realclean in pfft1.0 Making realclean in fftpack rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpfft.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpfft.a ] ; then \ echo dcfftb.o scfftb.o dcfftf.o scfftf.o dcffti.o scffti.o dcftb1.o scftb1.o dcftf1.o scftf1.o dcfti1.o scfti1.o dpssb.o spssb.o dpssb2.o spssb2.o dpssb3.o spssb3.o dpssb4.o spssb4.o dpssb5.o spssb5.o dpssf.o spssf.o dpssf2.o spssf2.o dpssf3.o spssf3.o dpssf4.o spssf4.o dpssf5.o spssf5.o drfftb.o srfftb.o drfftf.o srfftf.o drffti.o srffti.o drftb1.o srftb1.o drftf1.o srftf1.o drfti1.o srfti1.o dradb2.o sradb2.o dradb3.o sradb3.o dradb4.o sradb4.o dradb5.o sradb5.o dradbg.o sradbg.o dradf2.o sradf2.o dradf3.o sradf3.o dradf4.o sradf4.o dradf5.o sradf5.o dradfg.o sradfg.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpfft.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpfft.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpfft.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in pfft rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpfft.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpfft.a ] ; then \ echo blktrn.o drain.o fillup.o mapfil.o mapchk.o prlst2.o xstop.o pairup.o gexit.o igdiff.o lstcnt.o lstind.o pfft.o pfft3d.o prfft3.o prfft.o prffti.o chk3d.o mfftc1.o mfftr1.o mcfftr.o mrfftr.o pfft1i.o pfft1.o wrkspc2.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpfft.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpfft.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpfft.a ; \ fi ; \ fi ; rm -f dependencies rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/ rm: cannot remove '/build/reproducible-path/nwchem-7.2.3/lib/LINUX/': Is a directory make[4]: [../../config/makelib.h:357: realclean] Error 1 (ignored) make clean Making clean in fftpack rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpfft.a ] ; then \ echo dcfftb.o scfftb.o dcfftf.o scfftf.o dcffti.o scffti.o dcftb1.o scftb1.o dcftf1.o scftf1.o dcfti1.o scfti1.o dpssb.o spssb.o dpssb2.o spssb2.o dpssb3.o spssb3.o dpssb4.o spssb4.o dpssb5.o spssb5.o dpssf.o spssf.o dpssf2.o spssf2.o dpssf3.o spssf3.o dpssf4.o spssf4.o dpssf5.o spssf5.o drfftb.o srfftb.o drfftf.o srfftf.o drffti.o srffti.o drftb1.o srftb1.o drftf1.o srftf1.o drfti1.o srfti1.o dradb2.o sradb2.o dradb3.o sradb3.o dradb4.o sradb4.o dradb5.o sradb5.o dradbg.o sradbg.o dradf2.o sradf2.o dradf3.o sradf3.o dradf4.o sradf4.o dradf5.o sradf5.o dradfg.o sradfg.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpfft.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpfft.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpfft.a ; \ fi ; \ fi ; Making clean in pfft rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpfft.a ] ; then \ echo blktrn.o drain.o fillup.o mapfil.o mapchk.o prlst2.o xstop.o pairup.o gexit.o igdiff.o lstcnt.o lstind.o pfft.o pfft3d.o prfft3.o prfft.o prffti.o chk3d.o mfftc1.o mfftr1.o mcfftr.o mrfftr.o pfft1i.o pfft1.o wrkspc2.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpfft.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpfft.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpfft.a ; \ fi ; \ fi ; rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/ ] ; then \ echo | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/ ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/ | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/ ; \ fi ; \ fi ; rm -f dependencies Making realclean in pfftwrap rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpfft.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpfft.a ] ; then \ echo nwfft3d.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpfft.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpfft.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpfft.a ; \ fi ; \ fi ; rm -f dependencies rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpfft.a make clean Making clean in pfft1.0 Making clean in fftpack rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpfft.a ] ; then \ echo dcfftb.o scfftb.o dcfftf.o scfftf.o dcffti.o scffti.o dcftb1.o scftb1.o dcftf1.o scftf1.o dcfti1.o scfti1.o dpssb.o spssb.o dpssb2.o spssb2.o dpssb3.o spssb3.o dpssb4.o spssb4.o dpssb5.o spssb5.o dpssf.o spssf.o dpssf2.o spssf2.o dpssf3.o spssf3.o dpssf4.o spssf4.o dpssf5.o spssf5.o drfftb.o srfftb.o drfftf.o srfftf.o drffti.o srffti.o drftb1.o srftb1.o drftf1.o srftf1.o drfti1.o srfti1.o dradb2.o sradb2.o dradb3.o sradb3.o dradb4.o sradb4.o dradb5.o sradb5.o dradbg.o sradbg.o dradf2.o sradf2.o dradf3.o sradf3.o dradf4.o sradf4.o dradf5.o sradf5.o dradfg.o sradfg.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpfft.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpfft.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpfft.a ; \ fi ; \ fi ; Making clean in pfft rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpfft.a ] ; then \ echo blktrn.o drain.o fillup.o mapfil.o mapchk.o prlst2.o xstop.o pairup.o gexit.o igdiff.o lstcnt.o lstind.o pfft.o pfft3d.o prfft3.o prfft.o prffti.o chk3d.o mfftc1.o mfftr1.o mcfftr.o mrfftr.o pfft1i.o pfft1.o wrkspc2.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpfft.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpfft.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpfft.a ; \ fi ; \ fi ; rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/ ] ; then \ echo | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/ ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/ | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/ ; \ fi ; \ fi ; Making clean in pfftwrap rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpfft.a ] ; then \ echo nwfft3d.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpfft.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpfft.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpfft.a ; \ fi ; \ fi ; rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpfft.a ] ; then \ echo | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpfft.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpfft.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpfft.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in python /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/include/python3.12 -I/usr/include/python3.12 -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpython.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpython.a ] ; then \ echo python_input.o task_python.o nwchem_wrap.o nw_inp_from_string.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpython.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpython.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpython.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in analyz /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libanalyze.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libanalyze.a ] ; then \ echo ana_angle.o ana_atrad.o ana_bond.o ana_chgdst.o ana_data.o ana_define.o ana_diel.o ana_esppt.o ana_finish.o ana_groups.o ana_hbond.o ana_index.o ana_init.o ana_inirms.o ana_initx.o ana_input.o ana_pltgrd.o ana_rama.o ana_rdhdr.o ana_rdf.o ana_rdfram.o ana_rdref.o ana_rdtop.o ana_report.o ana_rmsdev.o ana_rtdbin.o ana_select.o ana_sizref.o ana_tag.o ana_task.o ana_torsion.o ana_wtfram.o ana_wthdr.o ana_wrtpdb.o ana_wrtxyz.o ana_xaver.o ana_covar.o analyz.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libanalyze.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libanalyze.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libanalyze.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in nwmd /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwmd.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwmd.a ] ; then \ echo nwmd.o md_start.o md_input.o md_main.o md_finish.o prp_init.o prp_main.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwmd.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwmd.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwmd.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in cafe /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libcafe.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libcafe.a ] ; then \ echo cf_d.o cf_fp.o cf_f.o cf_finish.o cf_forces.o cf_forcep.o cf_hopping.o cf_induce.o cf_init.o cf_list.o cf_main.o cf_pairs.o cf_pbc.o cf_rdgeom.o cf_shake.o cf_grid.o cf_rdtop.o cf_uhop.o pme_init.o pme_fft.o pme_grid.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libcafe.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libcafe.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libcafe.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in space /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libspace.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libspace.a ] ; then \ echo sp_init.o sp_main.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libspace.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libspace.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libspace.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in drdy /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libdrdy.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libdrdy.a ] ; then \ echo atsym.o drdy.o drdy_input.o Input_for_drdy.o drdy_synch.o read_drdy_rtdb.o rgener.o ratoms.o rstat.o rpath.o rgeom.o rgsad.o rphwrt.o drdy_sort.o react.o potset_nwchem.o trans.o tranf.o drdy_center.o rotx.o moiten.o pot2.o rotmat.o rotg.o rotf.o restor.o drdy_nwc_get.o react2.o saddle.o setpth.o diagf.o pmlqsp.o mxlneq.o pmclqa.o path.o path2.o pot1.o euler.o pmlqa.o dsdt.o rsp.o pmcube.o fdiag.o potsp.o projct.o pythag.o getstr.o io.o sumout.o wfiles.o nwc_gen.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libdrdy.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libdrdy.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libdrdy.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in vscf /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libvscf.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libvscf.a ] ; then \ echo vscf_input.o vscf.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libvscf.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libvscf.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libvscf.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in qmmm /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libqmmm.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libqmmm.a ] ; then \ echo qmmm.o task_qmmm_gradient.o mm_interface.o qmmm_link.o qmmm_data.o qmmm_lbfgsb.o qmmm_utils.o task_qmmm_energy.o qmmm_main.o qmmm_check_forces.o qmmm_bq.o qmmm_esp.o qmmm_cons.o qmmm_geom.o qmmm_bq_data.o task_qmmm_optimize.o task_qmmm_dynamics.o qmmm_output.o mm_utils.o qmmm_input.o qmmm_pes.o qmmm_property.o task_qmmm_fep.o task_qmmm_abc.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libqmmm.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libqmmm.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libqmmm.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in qmd /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libqmd.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libqmd.a ] ; then \ echo qmd_init.o qmd_driver.o qmd_main.o qmd_input.o qmd_start.o task_qmd.o qmd_nucl_dt2.o qmd_nucl_dt.o qmd_gradient.o qmd_geom_store.o qmd_thermostat.o qmd_kinetic.o qmd_write_trj.o qmd_write_rst.o qmd_ran1.o qmd_gasdev.o qmd_randomize.o qmd_nucl_pos.o qmd_nucl_vel.o qmd_read_rst.o qmd_gamdev.o qmd_sumno.o qmd_fix_momentum.o qmd_freeze_inactive.o qmd_cavity.o qmd_energy.o qmd_coup.o qmd_move_civecs.o qmd_elec_prop.o qmd_tdks_enmo.o qmd_tddft_enmo.o qmd_namd_init.o qmd_namd_input.o qmd_set_den.o qmd_coords_vels.o qmd_civecs_read.o qmd_property.o qmd_ext.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libqmd.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libqmd.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libqmd.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in etrans /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libetrans.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libetrans.a ] ; then \ echo et_calc.o et_calc_fmo.o et_fmo_util.o et_input.o et_det.o et_2e.o et_movecs_read.o et_vectors_inp.o et_fock.o et_dens_prod.o et_omega2_mult.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libetrans.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libetrans.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libetrans.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in tce /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I./include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies Making realclean in include rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/ rm: cannot remove '/build/reproducible-path/nwchem-7.2.3/lib/LINUX/': Is a directory make[4]: [../../config/makelib.h:358: realclean] Error 1 (ignored) make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/ ] ; then \ echo | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/ ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/ | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/ ; \ fi ; \ fi ; rm -f dependencies Making realclean in diis rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ] ; then \ echo tce_diis.o tce_diis_init.o tce_diis_switch.o tce_diis_tidy.o tce_jacobi_t1.o tce_jacobi_t2.o tce_jacobi_t3.o tce_jacobi_t4.o tce_jacobi_l1.o tce_jacobi_l2.o tce_jacobi_l3.o tce_jacobi_l4.o tce_jacobi_x1.o tce_jacobi_x2.o tce_jacobi_x3.o tce_jacobi_x4.o tce_jacobi_y1.o tce_jacobi_y2.o tce_jacobi_y3.o tce_jacobi_y4.o tce_jacobi_t3a.o tce_jacobi_x3a.o t2_2_y2.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in diis2 rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ] ; then \ echo tce_diis2.o tce_jacobi_tr1.o tce_jacobi_tr2.o tce_jacobi_tr3.o tce_jacobi_tr4.o tce_jacobi_lr1.o tce_jacobi_lr2.o tce_jacobi_lr3.o tce_jacobi_lr4.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in gradients rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ] ; then \ echo tce_gradient.o ccsd_energy.o ccsd_left.o ccsd_gradient.o ccsd_1pdm_hh_mo.o ccsd_1pdm_pp_mo.o ccsd_1pdm_hp_mo.o ccsd_1pdm_ph_mo.o ccsd_2pdm_hhhh_mo.o ccsd_2pdm_hhhp_mo.o ccsd_2pdm_hhpp_mo.o ccsd_2pdm_hphh_mo.o ccsd_2pdm_hphp_mo.o ccsd_2pdm_hppp_mo.o ccsd_2pdm_pphh_mo.o ccsd_2pdm_pphp_mo.o ccsd_2pdm_pppp_mo.o zvec_x_a_a.o zvec_x_a_b_a.o zvec_x_a_b_b.o zvec_x_a_c_a.o zvec_x_a_c_b.o zvec_x_a_d.o zvec_x_a_e_a.o zvec_x_a_e_b.o zvec_x_a_f_a.o zvec_x_a_f_b.o zvec_x_b_a_a.o zvec_x_b_a_b.o zvec_x_b_b_a.o zvec_x_b_b_b.o zvec_x_b_c.o zvec_x_b_d_a.o zvec_x_b_d_b.o zvec_x_b_e_a.o zvec_x_b_e_b.o zvec_x_b_f.o zvec_x_c_a.o zvec_x_c_b.o ccsd_zvec.o wdm_hh_mo_a.o wdm_hh_mo_b_a_a.o wdm_hh_mo_b_a_b.o wdm_hh_mo_b_b_a.o wdm_hh_mo_b_b_b.o wdm_hh_mo_c_a.o wdm_hh_mo_c_b_a.o wdm_hh_mo_c_b_b.o wdm_hh_mo_c_c_a.o wdm_hh_mo_c_c_b.o wdm_hh_mo_c_d.o wdm_hh_mo_c_e_a.o wdm_hh_mo_c_e_b.o wdm_hh_mo_c_f_a.o wdm_hh_mo_c_f_b.o wdm_hh_mo_d.o wdm_hp_mo_a.o wdm_hp_mo_b_a_a.o wdm_hp_mo_b_a_b.o wdm_hp_mo_b_b_a.o wdm_hp_mo_b_b_b.o wdm_hp_mo_b_c.o wdm_hp_mo_b_d_a.o wdm_hp_mo_b_d_b.o wdm_hp_mo_b_e_a.o wdm_hp_mo_b_e_b.o wdm_hp_mo_b_f.o wdm_hp_mo_c.o wdm_pp_mo_a.o wdm_pp_mo_b_a_a.o wdm_pp_mo_b_a_b.o wdm_pp_mo_b_b_a.o wdm_pp_mo_b_b_b.o wdm_pp_mo_b_c.o wdm_pp_mo_b_d_a.o wdm_pp_mo_b_d_b.o wdm_pp_mo_b_e_a.o wdm_pp_mo_b_e_b.o wdm_pp_mo_b_f.o tce_grad_tidy.o tce_ccsd_1prdm.o tce_dens_hhhh_offset.o tce_dens_hhhp_offset.o tce_dens_hhpp_offset.o tce_dens_hphh_offset.o tce_dens_hphp_offset.o tce_dens_hppp_offset.o tce_dens_pphh_offset.o tce_dens_pphp_offset.o tce_dens_pppp_offset.o tce_zvec_x1_offset.o tce_2pdm_offset.o put_2pdm_hhhh.o put_2pdm_hhhp.o put_2pdm_hhpp.o put_2pdm_hphh.o put_2pdm_hphp.o put_2pdm_hppp.o put_2pdm_pphh.o put_2pdm_pphp.o put_2pdm_pppp.o tce_1pdm_offset.o put_1pdm_hh.o put_1pdm_hp.o put_1pdm_ph.o put_1pdm_ph_2.o put_1pdm_pp.o put_1pwdm_hp.o ao_tiles.o btrans1.o ao_1prdm_write.o tce_gradients_doit.o tce_grad_force.o tce_grad1.o tce_grad2.o sym_2pdm_ao.o btrans2.o eomccsd_energy.o eomccsd_left.o eomccsd_gradients.o eomccsd_1pdm_hh_mo.o eomccsd_1pdm_pp_mo.o tce_eomccsd_1prdm.o eomccsd_2pdm_hhhh_mo.o eomccsd_2pdm_hhhp_mo.o eomccsd_2pdm_hhpp_mo.o eomccsd_2pdm_hphh_mo.o eomccsd_2pdm_hphp_mo.o eomccsd_2pdm_hppp_mo.o eomccsd_2pdm_pphh_mo.o eomccsd_2pdm_pphp_mo.o eomccsd_2pdm_pppp_mo.o eomccsd_z1.o eomccsd_z2.o eomccsd_2pdm_pphh_zvec_mo.o eomccsd_1pdm_hp_mo.o eomccsd_1pdm_ph_mo.o eomccsd_x1_grad.o eomccsd_x2_grad.o tce_eom_xdiagon_grad.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in ccsd rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ] ; then \ echo ccsd_e.o ccsd_t1.o ccsd_t2.o cc2_t1.o cc2_t2.o ccsd_1prdm.o ccsd_1prdm_hh.o ccsd_1prdm_hp.o ccsd_1prdm_ph.o ccsd_1prdm_pp.o icsd_t1.o icsd_t2.o ccsd_kernels.o ccsd_t2_8.o tce_1b_dens_print.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in ccsd_lambda rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ] ; then \ echo ccsd_lambda1_1.o ccsd_lambda1_2.o ccsd_lambda2.o ccsd_density1.o ccsd_lambda1_mod.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in eomccsd rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ] ; then \ echo eomccsd_x1.o eomccsd_x2.o eomccsd_y1.o eomccsd_y2.o eomccsd_density1.o eomccsd_denominator.o cc2_x1.o cc2_x2.o eomccsd_1prdm.o eomccsd_1prdm_hh.o eomccsd_1prdm_hp.o eomccsd_1prdm_ph.o eomccsd_1prdm_pp.o eomccsd_x1_old.o eomccsd_x2_old.o eomicsd_x1.o eomicsd_x2.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in ccsd_t rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ] ; then \ echo cr_ccsd_t.o lr_ccsd_t.o ccsd_t.o ccsd_t_doubles.o ccsd_t_singles.o lambda_ccsd_t.o lambda_ccsd_t_left.o ccsd_t_doubles_l.o ccsd_t_singles_l.o ccsd2_t.o ccsd2_t_left.o ccsd2_q.o ccsd2_q_left.o ccsd2_q_right.o ccsdt2_q.o ccsdt2_q_left.o ccsdt2_q_right.o cr_ccsd_t_D.o cr_ccsd_t_E.o cr_ccsd_t_N.o lr_ccsd_tq.o cr_qcisd_t.o m2_dot_m1t1.o ccsd_t_restart.o ccsd_t_6dts.o ccsd_t_singles_l_6dts.o ccsd_t_doubles_l_6dts.o ccsd_t_dts_kernels_omp.o ccsd_t_transpose.o offl_ccsd_t_doubles_l.o ccsd_t_kernels_omp.o tce_hashnsort.o ccsd_t_pstat.o ccsd_t_dot.o ccsd_t_neword.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in cr-eomccsd_t rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ] ; then \ echo c1_c1.o c2_c2.o cr_eomccsd_t.o cr_eomccsd_t_gr.o t2t12.o nr0.o c1excit2.o c2excit2.o q3rexpt2.o cr_s_m3.o cr_eomccsd_t_n2.o cr_eomccsd_t_n2_1.o cr_eomccsd_t_n2_1_1.o offset_cr_eomccsd_t_n2_1_1.o cr_eomccsd_t_n2_1_1_1.o offset_cr_eomccsd_t_n2_1_1_1.o cr_eomccsd_t_n2_1_1_2.o cr_eomccsd_t_n2_1_1_2_1.o offset_cr_eomccsd_t_n2_1_1_2_1.o cr_eomccsd_t_n2_1_1_2_2.o cr_eomccsd_t_n2_1_1_3.o cr_eomccsd_t_n2_1_2.o cr_eomccsd_t_n2_1_3.o cr_eomccsd_t_n2_1_3_1.o offset_cr_eomccsd_t_n2_1_3_1.o cr_eomccsd_t_n2_1_3_2.o cr_eomccsd_t_n2_1_3_2_1.o offset_cr_eomccsd_t_n2_1_3_2_1.o cr_eomccsd_t_n2_1_3_3.o cr_eomccsd_t_n2_1_4.o cr_eomccsd_t_n2_1_4_1.o offset_cr_eomccsd_t_n2_1_4_1.o cr_eomccsd_t_n2_1_5.o cr_eomccsd_t_n2_1_5_1.o offset_cr_eomccsd_t_n2_1_5_1.o cr_eomccsd_t_n2_1_6.o cr_eomccsd_t_n2_1_6_1.o offset_cr_eomccsd_t_n2_1_6_1.o cr_eomccsd_t_n2_1_7.o cr_eomccsd_t_n2_1_7_1.o offset_cr_eomccsd_t_n2_1_7_1.o cr_eomccsd_t_n2_1_7_2.o cr_eomccsd_t_n2_1_8.o cr_eomccsd_t_n2_1_8_1.o offset_cr_eomccsd_t_n2_1_8_1.o cr_eomccsd_t_n2_1_8_2.o cr_eomccsd_t_n2_1_9.o cr_eomccsd_t_n2_2.o cr_eomccsd_t_n2_2_1.o offset_cr_eomccsd_t_n2_2_1.o cr_eomccsd_t_n2_2_1_1.o offset_cr_eomccsd_t_n2_2_1_1.o cr_eomccsd_t_n2_2_1_2.o cr_eomccsd_t_n2_2_1_3.o cr_eomccsd_t_n2_2_1_4.o cr_eomccsd_t_n2_3.o cr_eomccsd_t_n2_3_1.o offset_cr_eomccsd_t_n2_3_1.o cr_eomccsd_t_n2_3_2.o cr_eomccsd_t_n2_3_2_1.o offset_cr_eomccsd_t_n2_3_2_1.o cr_eomccsd_t_n2_3_3.o cr_eomccsd_t_n2_3_3_1.o offset_cr_eomccsd_t_n2_3_3_1.o cr_eomccsd_t_n2_3_3_2.o cr_eomccsd_t_n2_3_4.o cr_eomccsd_t_n2_4.o cr_eomccsd_t_n2_4_1.o offset_cr_eomccsd_t_n2_4_1.o cr_eomccsd_t_n2_4_1_1.o offset_cr_eomccsd_t_n2_4_1_1.o cr_eomccsd_t_n2_4_1_2.o cr_eomccsd_t_n2_4_1_2_1.o offset_cr_eomccsd_t_n2_4_1_2_1.o cr_eomccsd_t_n2_4_1_3.o cr_eomccsd_t_n2_4_1_3_1.o offset_cr_eomccsd_t_n2_4_1_3_1.o cr_eomccsd_t_n2_4_1_4.o cr_eomccsd_t_n2_4_2.o cr_eomccsd_t_n2_4_2_1.o offset_cr_eomccsd_t_n2_4_2_1.o cr_eomccsd_t_n2_4_2_2.o cr_eomccsd_t_n2_4_2_2_1.o offset_cr_eomccsd_t_n2_4_2_2_1.o cr_eomccsd_t_n2_4_2_2_2.o cr_eomccsd_t_n2_4_2_3.o cr_eomccsd_t_n2_4_2_4.o cr_eomccsd_t_n2_5.o cr_eomccsd_t_n2_5_1.o offset_cr_eomccsd_t_n2_5_1.o cr_eomccsd_t_n2_5_2.o cr_eomccsd_t_n2_5_2_1.o offset_cr_eomccsd_t_n2_5_2_1.o cr_eomccsd_t_n2_5_2_2.o cr_eomccsd_t_n2_5_2_2_1.o offset_cr_eomccsd_t_n2_5_2_2_1.o cr_eomccsd_t_n2_5_2_2_2.o cr_eomccsd_t_n2_5_2_3.o cr_eomccsd_t_n2_5_3.o cr_eomccsd_t_n2_5_3_1.o offset_cr_eomccsd_t_n2_5_3_1.o cr_eomccsd_t_n2_5_3_2.o cr_eomccsd_t_n2_5_4.o cr_eomccsd_t_n2_5_4_1.o offset_cr_eomccsd_t_n2_5_4_1.o cr_eomccsd_t_n2_5_4_2.o cr_eomccsd_t_n2_5_5.o cr_eomccsd_t_n2_5_5_1.o offset_cr_eomccsd_t_n2_5_5_1.o cr_eomccsd_t_n2_5_5_2.o cr_eomccsd_t_n2_5_6.o cr_eomccsd_t_n2_6.o cr_eomccsd_t_n2_6_1.o offset_cr_eomccsd_t_n2_6_1.o cr_eomccsd_t_n2_6_2.o cr_eomccsd_t_n2_6_3.o cr_eomccsd_t_n2_6_3_1.o offset_cr_eomccsd_t_n2_6_3_1.o cr_eomccsd_t_n2_6_3_2.o cr_eomccsd_t_n2_6_4.o creomccsd_t_n2_mem.o q3rexpt2_6dts.o creomccsd_t_n2_mem_6dts.o cr_eomccsd_t_6dts.o cr_ccsd_t_N_6dts.o cr_ccsd_t_E_6dts.o cr_eomccsd_t_6dts_d4d5_parallel.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in lrh rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ] ; then \ echo tce_loc_j1.o tce_loc_j2.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in emb rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ] ; then \ echo c1v.o c2vt1_s.o emb1.o emb2.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in ccd rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ] ; then \ echo ccd_e.o ccd_t2.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in lccd rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ] ; then \ echo lccd_e.o lccd_t2.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in lccsd rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ] ; then \ echo lccsd_e.o lccsd_t1.o lccsd_t2.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in qcisd rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ] ; then \ echo qcisd_e.o qcisd_t1.o qcisd_t2.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in cc3 rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ] ; then \ echo cc3_t3.o ccsdt1b_t3.o ccsdt2_t3.o ccsdt3_t3.o eomccsdt1_x3.o eomcc3_x3.o eomccsdt3_x3.o cc3_lambda3.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in mbpt1 rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ] ; then \ echo mbpt1_t1.o mbpt1_t2.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in mbpt2 rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ] ; then \ echo mbpt2_e.o mbpt2_t1.o mbpt2_t2.o mbpt2_t2_b.o mbpt2_t3.o mbpt2_t1_sd.o mbpt2_t2_sd.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in mbpt3 rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ] ; then \ echo mbpt3_e.o mbpt3_t1.o mbpt3_t2.o mbpt3_t1_sd.o mbpt3_t2_sd.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in mbpt4 rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ] ; then \ echo mbpt4_e.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in cis rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ] ; then \ echo cis.o cis_x1.o cis_xdiagon.o cis_xtidy.o cis_xguess.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in cisd rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ] ; then \ echo cisd_e.o cisd_c1.o cisd_c2.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in cisdt rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ] ; then \ echo cisdt_e.o cisdt_c1.o cisdt_c2.o cisdt_c3.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in cisdtq rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ] ; then \ echo cisdtq_e.o cisdtq_c1.o cisdtq_c2.o cisdtq_c3.o cisdtq_c4.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in ccsd_act rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ] ; then \ echo ccsd_ea.o ccsd_t1a.o ccsd_t2a.o activity.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in eomccsd_act rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ] ; then \ echo eomccsd_x1a.o eomccsd_x2a.o q2na_hc1.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in cr_eomccsd_t_act rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ] ; then \ echo cr_ccsd_t_E_act.o cr_eomccsd_t_act.o q3rexpt2_act.o cr_ccsd_t_N_act.o creomccsd_t_n2_act_mem.o cr_eomccsd_tasim.o cr_eomt_simac.o ccsd_t_d_act.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in sort rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ] ; then \ echo tce_sort_4kg.o tce_sort0.o tce_sortacc0.o new_sort2.o new_sort4.o new_sort6.o tce_sort8.o tce_sortacc8.o tce_sort1.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in ducc rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ] ; then \ echo map_hcore.o rot_vir.o ducc.o hh.o hp.o pp.o hhhh.o pppp.o hhhp.o ppph.o hhpp.o hphp.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in ucc4 rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ] ; then \ echo ucc4_e_new.o ucc4_t1_new.o ucc4_t2.o ucc4_t2_t2_v_t.o ucc4_t3.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in eaccsd rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ] ; then \ echo eaccsd_x1.o eaccsd_x2.o tce_print_eax1.o tce_print_eax2.o tce_eax1_offset.o tce_eax2_offset.o tce_eom_eaxguess.o tce_jacobi_eax1.o tce_jacobi_eax2.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in ipccsd rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ] ; then \ echo ipccsd_x1.o ipccsd_x2.o tce_print_ipx1.o tce_print_ipx2.o tce_ipx1_offset.o tce_ipx2_offset.o tce_eom_ipxguess.o tce_jacobi_ipx1.o tce_jacobi_ipx2.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in ccsdt rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ] ; then \ echo ccsdt_e.o ccsdt_t1.o ccsdt_t2.o ccsdt_t3.o ccsdt_t1a.o ccsdt_t2a.o ccsdt_t3a.o ccsdt_t3_1.o ccsdt_t3_1_1.o OFFSET_ccsdt_t3_1_1.o ccsdt_t3_1_2.o ccsdt_t3_1_2_1.o OFFSET_ccsdt_t3_1_2_1.o ccsdt_t3_1_2_2.o ccsdt_t3_1_2_2_1.o OFFSET_ccsdt_t3_1_2_2_1.o ccsdt_t3_1_2_2_2.o ccsdt_t3_1_2_3.o ccsdt_t3_1_3.o ccsdt_t3_1_3_1.o OFFSET_ccsdt_t3_1_3_1.o ccsdt_t3_1_3_2.o ccsdt_t3_1_4.o ccsdt_t3_1_4_1.o OFFSET_ccsdt_t3_1_4_1.o ccsdt_t3_1_4_2.o ccsdt_t3_1_5.o ccsdt_t3_1_5_1.o OFFSET_ccsdt_t3_1_5_1.o ccsdt_t3_1_5_2.o ccsdt_t3_1_6.o ccsdt_t3_1_7.o ccsdt_t3_2.o ccsdt_t3_2_1.o OFFSET_ccsdt_t3_2_1.o ccsdt_t3_2_2.o ccsdt_t3_2_3.o ccsdt_t3_2_3_1.o OFFSET_ccsdt_t3_2_3_1.o ccsdt_t3_2_3_2.o ccsdt_t3_2_4.o ccsdt_t3_2_5.o ccsdt_t3_3.o ccsdt_t3_3_1.o OFFSET_ccsdt_t3_3_1.o ccsdt_t3_3_2.o ccsdt_t3_3_2_1.o OFFSET_ccsdt_t3_3_2_1.o ccsdt_t3_3_2_2.o ccsdt_t3_3_3.o ccsdt_t3_3_4.o ccsdt_t3_4.o ccsdt_t3_4_1.o OFFSET_ccsdt_t3_4_1.o ccsdt_t3_4_2.o ccsdt_t3_4_3.o ccsdt_t3_5.o ccsdt_t3_5_1.o OFFSET_ccsdt_t3_5_1.o ccsdt_t3_5_2.o ccsdt_t3_5_2_1.o OFFSET_ccsdt_t3_5_2_1.o ccsdt_t3_5_2_2.o ccsdt_t3_5_3.o ccsdt_t3_6.o ccsdt_t3_6_1.o OFFSET_ccsdt_t3_6_1.o ccsdt_t3_6_2.o ccsdt_t3_6_3.o ccsdt_t3_7.o ccsdt_t3_8.o ccsdt_t3_8_1.o OFFSET_ccsdt_t3_8_1.o ccsdt_t3_8_1_1.o OFFSET_ccsdt_t3_8_1_1.o ccsdt_t3_8_1_2.o ccsdt_t3_8_1_2_1.o OFFSET_ccsdt_t3_8_1_2_1.o ccsdt_t3_8_1_2_2.o ccsdt_t3_8_1_3.o ccsdt_t3_8_1_4.o ccsdt_t3_8_2.o ccsdt_t3_8_2_1.o OFFSET_ccsdt_t3_8_2_1.o ccsdt_t3_8_2_2.o ccsdt_t3_8_3.o ccsdt_t3_8_3_1.o OFFSET_ccsdt_t3_8_3_1.o ccsdt_t3_8_3_2.o ccsdt_t3_8_4.o ccsdt_t3_8_5.o ccsdt_t3_8_5_1.o OFFSET_ccsdt_t3_8_5_1.o ccsdt_t3_9.o ccsdt_t3_9_1.o OFFSET_ccsdt_t3_9_1.o ccsdt_t3a_1.o ccsdt_t3a_1_1.o OFFSET_ccsdt_t3a_1_1.o ccsdt_t3a_1_2.o ccsdt_t3a_1_2_1.o OFFSET_ccsdt_t3a_1_2_1.o ccsdt_t3a_1_2_2.o ccsdt_t3a_1_2_2_1.o OFFSET_ccsdt_t3a_1_2_2_1.o ccsdt_t3a_1_2_2_2.o ccsdt_t3a_1_2_3.o ccsdt_t3a_1_3.o ccsdt_t3a_1_3_1.o OFFSET_ccsdt_t3a_1_3_1.o ccsdt_t3a_1_3_2.o ccsdt_t3a_1_4.o ccsdt_t3a_1_4_1.o OFFSET_ccsdt_t3a_1_4_1.o ccsdt_t3a_1_4_2.o ccsdt_t3a_1_5.o ccsdt_t3a_1_5_1.o OFFSET_ccsdt_t3a_1_5_1.o ccsdt_t3a_1_5_2.o ccsdt_t3a_1_6.o ccsdt_t3a_1_7.o ccsdt_t3a_2.o ccsdt_t3a_2_1.o OFFSET_ccsdt_t3a_2_1.o ccsdt_t3a_2_2.o ccsdt_t3a_2_3.o ccsdt_t3a_2_3_1.o OFFSET_ccsdt_t3a_2_3_1.o ccsdt_t3a_2_3_2.o ccsdt_t3a_2_4.o ccsdt_t3a_2_5.o ccsdt_t3a_3.o ccsdt_t3a_3_1.o OFFSET_ccsdt_t3a_3_1.o ccsdt_t3a_3_2.o ccsdt_t3a_3_2_1.o OFFSET_ccsdt_t3a_3_2_1.o ccsdt_t3a_3_2_2.o ccsdt_t3a_3_3.o ccsdt_t3a_3_4.o ccsdt_t3a_4.o ccsdt_t3a_4_1.o OFFSET_ccsdt_t3a_4_1.o ccsdt_t3a_4_2.o ccsdt_t3a_4_3.o ccsdt_t3a_5.o ccsdt_t3a_5_1.o OFFSET_ccsdt_t3a_5_1.o ccsdt_t3a_5_2.o ccsdt_t3a_5_2_1.o OFFSET_ccsdt_t3a_5_2_1.o ccsdt_t3a_5_2_2.o ccsdt_t3a_5_3.o ccsdt_t3a_6.o ccsdt_t3a_6_1.o OFFSET_ccsdt_t3a_6_1.o ccsdt_t3a_6_2.o ccsdt_t3a_6_3.o ccsdt_t3a_7.o ccsdt_t3a_8.o ccsdt_t3a_8_1.o OFFSET_ccsdt_t3a_8_1.o ccsdt_t3a_8_1_1.o OFFSET_ccsdt_t3a_8_1_1.o ccsdt_t3a_8_1_2.o ccsdt_t3a_8_1_2_1.o OFFSET_ccsdt_t3a_8_1_2_1.o ccsdt_t3a_8_1_2_2.o ccsdt_t3a_8_1_3.o ccsdt_t3a_8_1_4.o ccsdt_t3a_8_2.o ccsdt_t3a_8_2_1.o OFFSET_ccsdt_t3a_8_2_1.o ccsdt_t3a_8_2_2.o ccsdt_t3a_8_3.o ccsdt_t3a_8_3_1.o OFFSET_ccsdt_t3a_8_3_1.o ccsdt_t3a_8_3_2.o ccsdt_t3a_8_4.o ccsdt_t3a_8_5.o ccsdt_t3a_8_5_1.o OFFSET_ccsdt_t3a_8_5_1.o ccsdt_t3a_9.o ccsdt_t3a_9_1.o OFFSET_ccsdt_t3a_9_1.o acolo.o acolo_o.o acolo_o_1p.o acolo_o_2p.o acolo_1p_2h.o acolo_2h.o acolo_1h.o acolo_1p_1h.o acolo_2p_1h.o acolo_1p.o acolo_1a_2h.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in ccsdt_lambda rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ] ; then \ echo ccsdt_lambda3.o ccsdt_density1.o ccsdt_lambda1.o ccsdt_lambda1_1.o ccsdt_lambda1_2.o ccsdt_lambda1_2_1.o OFFSET_ccsdt_lambda1_2_1.o ccsdt_lambda1_2_2.o ccsdt_lambda1_2_2_1.o OFFSET_ccsdt_lambda1_2_2_1.o ccsdt_lambda1_2_2_2.o ccsdt_lambda1_2_3.o ccsdt_lambda1_2_4.o ccsdt_lambda1_3.o ccsdt_lambda1_3_1.o OFFSET_ccsdt_lambda1_3_1.o ccsdt_lambda1_3_2.o ccsdt_lambda1_3_3.o ccsdt_lambda1_3_3_1.o OFFSET_ccsdt_lambda1_3_3_1.o ccsdt_lambda1_4.o ccsdt_lambda1_5.o ccsdt_lambda1_5_1.o OFFSET_ccsdt_lambda1_5_1.o ccsdt_lambda1_5_2.o ccsdt_lambda1_5_2_1.o OFFSET_ccsdt_lambda1_5_2_1.o ccsdt_lambda1_5_2_2.o ccsdt_lambda1_5_2_2_1.o OFFSET_ccsdt_lambda1_5_2_2_1.o ccsdt_lambda1_5_2_2_2.o ccsdt_lambda1_5_2_3.o ccsdt_lambda1_5_2_4.o ccsdt_lambda1_5_3.o ccsdt_lambda1_5_3_1.o OFFSET_ccsdt_lambda1_5_3_1.o ccsdt_lambda1_5_3_2.o ccsdt_lambda1_5_4.o ccsdt_lambda1_5_5.o ccsdt_lambda1_5_5_1.o OFFSET_ccsdt_lambda1_5_5_1.o ccsdt_lambda1_5_5_2.o ccsdt_lambda1_5_6.o ccsdt_lambda1_5_6_1.o OFFSET_ccsdt_lambda1_5_6_1.o ccsdt_lambda1_5_6_2.o ccsdt_lambda1_5_7.o ccsdt_lambda1_5_8.o ccsdt_lambda1_6.o ccsdt_lambda1_6_1.o OFFSET_ccsdt_lambda1_6_1.o ccsdt_lambda1_6_2.o ccsdt_lambda1_6_2_1.o OFFSET_ccsdt_lambda1_6_2_1.o ccsdt_lambda1_6_2_2.o ccsdt_lambda1_6_2_2_1.o OFFSET_ccsdt_lambda1_6_2_2_1.o ccsdt_lambda1_6_2_2_2.o ccsdt_lambda1_6_2_3.o ccsdt_lambda1_6_3.o ccsdt_lambda1_6_3_1.o OFFSET_ccsdt_lambda1_6_3_1.o ccsdt_lambda1_6_3_2.o ccsdt_lambda1_6_4.o ccsdt_lambda1_6_4_1.o OFFSET_ccsdt_lambda1_6_4_1.o ccsdt_lambda1_6_4_2.o ccsdt_lambda1_6_5.o ccsdt_lambda1_6_5_1.o OFFSET_ccsdt_lambda1_6_5_1.o ccsdt_lambda1_6_5_2.o ccsdt_lambda1_6_6.o ccsdt_lambda1_6_7.o ccsdt_lambda1_7.o ccsdt_lambda1_7_1.o OFFSET_ccsdt_lambda1_7_1.o ccsdt_lambda1_7_2.o ccsdt_lambda1_8.o ccsdt_lambda1_8_1.o OFFSET_ccsdt_lambda1_8_1.o ccsdt_lambda1_8_2.o ccsdt_lambda1_8_2_1.o OFFSET_ccsdt_lambda1_8_2_1.o ccsdt_lambda1_8_2_2.o ccsdt_lambda1_8_2_2_1.o OFFSET_ccsdt_lambda1_8_2_2_1.o ccsdt_lambda1_8_2_2_2.o ccsdt_lambda1_8_2_2_2_1.o OFFSET_ccsdt_lambda1_8_2_2_2_1.o ccsdt_lambda1_8_2_2_2_2.o ccsdt_lambda1_8_2_2_3.o ccsdt_lambda1_8_2_3.o ccsdt_lambda1_8_2_3_1.o OFFSET_ccsdt_lambda1_8_2_3_1.o ccsdt_lambda1_8_2_3_2.o ccsdt_lambda1_8_2_4.o ccsdt_lambda1_8_2_5.o ccsdt_lambda1_8_2_5_1.o OFFSET_ccsdt_lambda1_8_2_5_1.o ccsdt_lambda1_8_3.o ccsdt_lambda1_8_3_1.o OFFSET_ccsdt_lambda1_8_3_1.o ccsdt_lambda1_8_3_2.o ccsdt_lambda1_8_4.o ccsdt_lambda1_8_4_1.o OFFSET_ccsdt_lambda1_8_4_1.o ccsdt_lambda1_8_4_2.o ccsdt_lambda1_8_4_2_1.o OFFSET_ccsdt_lambda1_8_4_2_1.o ccsdt_lambda1_8_5.o ccsdt_lambda1_8_5_1.o OFFSET_ccsdt_lambda1_8_5_1.o ccsdt_lambda1_8_5_2.o ccsdt_lambda1_8_5_2_1.o OFFSET_ccsdt_lambda1_8_5_2_1.o ccsdt_lambda1_8_6.o ccsdt_lambda1_8_6_1.o OFFSET_ccsdt_lambda1_8_6_1.o ccsdt_lambda1_8_6_2.o ccsdt_lambda1_8_6_2_1.o OFFSET_ccsdt_lambda1_8_6_2_1.o ccsdt_lambda1_8_6_2_2.o ccsdt_lambda1_8_6_3.o ccsdt_lambda1_8_7.o ccsdt_lambda1_8_7_1.o OFFSET_ccsdt_lambda1_8_7_1.o ccsdt_lambda1_8_7_2.o ccsdt_lambda1_8_7_3.o ccsdt_lambda1_8_8.o ccsdt_lambda1_8_9.o ccsdt_lambda1_8_9_1.o OFFSET_ccsdt_lambda1_8_9_1.o ccsdt_lambda1_8_9_2.o ccsdt_lambda1_8_10.o ccsdt_lambda1_8_10_1.o OFFSET_ccsdt_lambda1_8_10_1.o ccsdt_lambda1_8_10_2.o ccsdt_lambda1_8_11.o ccsdt_lambda1_8_12.o ccsdt_lambda1_8_12_1.o OFFSET_ccsdt_lambda1_8_12_1.o ccsdt_lambda1_8_12_2.o ccsdt_lambda1_8_12_3.o ccsdt_lambda1_8_13.o ccsdt_lambda1_8_13_1.o OFFSET_ccsdt_lambda1_8_13_1.o ccsdt_lambda1_8_13_2.o ccsdt_lambda1_8_13_3.o ccsdt_lambda1_8_14.o ccsdt_lambda1_8_14_1.o OFFSET_ccsdt_lambda1_8_14_1.o ccsdt_lambda1_8_14_2.o ccsdt_lambda1_9.o ccsdt_lambda1_9_1.o OFFSET_ccsdt_lambda1_9_1.o ccsdt_lambda1_9_2.o ccsdt_lambda1_9_3.o ccsdt_lambda1_9_4.o ccsdt_lambda1_9_4_1.o OFFSET_ccsdt_lambda1_9_4_1.o ccsdt_lambda1_9_4_2.o ccsdt_lambda1_9_4_3.o ccsdt_lambda1_9_5.o ccsdt_lambda1_9_5_1.o OFFSET_ccsdt_lambda1_9_5_1.o ccsdt_lambda1_9_5_2.o ccsdt_lambda1_9_5_2_1.o OFFSET_ccsdt_lambda1_9_5_2_1.o ccsdt_lambda1_9_5_2_2.o ccsdt_lambda1_9_6.o ccsdt_lambda1_9_6_1.o OFFSET_ccsdt_lambda1_9_6_1.o ccsdt_lambda1_10.o ccsdt_lambda1_10_1.o OFFSET_ccsdt_lambda1_10_1.o ccsdt_lambda1_10_2.o ccsdt_lambda1_10_3.o ccsdt_lambda1_11.o ccsdt_lambda1_11_1.o OFFSET_ccsdt_lambda1_11_1.o ccsdt_lambda1_11_2.o ccsdt_lambda1_11_3.o ccsdt_lambda1_12.o ccsdt_lambda1_12_1.o OFFSET_ccsdt_lambda1_12_1.o ccsdt_lambda1_12_2.o ccsdt_lambda1_12_3.o ccsdt_lambda1_13.o ccsdt_lambda1_13_1.o OFFSET_ccsdt_lambda1_13_1.o ccsdt_lambda1_13_2.o ccsdt_lambda1_14.o ccsdt_lambda1_14_1.o OFFSET_ccsdt_lambda1_14_1.o ccsdt_lambda1_14_2.o ccsdt_lambda1_14_3.o ccsdt_lambda1_14_3_1.o OFFSET_ccsdt_lambda1_14_3_1.o ccsdt_lambda1_14_3_2.o ccsdt_lambda1_14_3_3.o ccsdt_lambda1_14_3_3_1.o OFFSET_ccsdt_lambda1_14_3_3_1.o ccsdt_lambda1_14_3_3_2.o ccsdt_lambda1_14_4.o ccsdt_lambda1_14_4_1.o OFFSET_ccsdt_lambda1_14_4_1.o ccsdt_lambda1_14_5.o ccsdt_lambda1_14_5_1.o OFFSET_ccsdt_lambda1_14_5_1.o ccsdt_lambda1_14_5_2.o ccsdt_lambda1_14_6.o ccsdt_lambda1_14_6_1.o OFFSET_ccsdt_lambda1_14_6_1.o ccsdt_lambda1_14_7.o ccsdt_lambda1_14_7_1.o OFFSET_ccsdt_lambda1_14_7_1.o ccsdt_lambda1_14_8.o ccsdt_lambda1_14_8_1.o OFFSET_ccsdt_lambda1_14_8_1.o ccsdt_lambda1_14_8_1_1.o OFFSET_ccsdt_lambda1_14_8_1_1.o ccsdt_lambda1_14_8_1_2.o ccsdt_lambda1_14_9.o ccsdt_lambda1_14_9_1.o OFFSET_ccsdt_lambda1_14_9_1.o ccsdt_lambda1_14_9_1_1.o OFFSET_ccsdt_lambda1_14_9_1_1.o ccsdt_lambda1_15.o ccsdt_lambda1_15_1.o OFFSET_ccsdt_lambda1_15_1.o ccsdt_lambda1_15_2.o ccsdt_lambda1_15_3.o ccsdt_lambda1_15_3_1.o OFFSET_ccsdt_lambda1_15_3_1.o ccsdt_lambda1_15_4.o ccsdt_lambda1_15_4_1.o OFFSET_ccsdt_lambda1_15_4_1.o ccsdt_lambda1_16.o ccsdt_lambda1_16_1.o OFFSET_ccsdt_lambda1_16_1.o ccsdt_lambda1_16_2.o ccsdt_lambda1_16_3.o ccsdt_lambda1_16_3_1.o OFFSET_ccsdt_lambda1_16_3_1.o ccsdt_lambda1_16_3_2.o ccsdt_lambda1_16_4.o ccsdt_lambda1_16_4_1.o OFFSET_ccsdt_lambda1_16_4_1.o ccsdt_lambda1_17.o ccsdt_lambda1_17_1.o OFFSET_ccsdt_lambda1_17_1.o ccsdt_lambda1_18.o ccsdt_lambda1_18_1.o OFFSET_ccsdt_lambda1_18_1.o ccsdt_lambda1_18_1_1.o OFFSET_ccsdt_lambda1_18_1_1.o ccsdt_lambda1_18_1_2.o ccsdt_lambda1_18_1_3.o ccsdt_lambda1_18_1_4.o ccsdt_lambda1_18_1_4_1.o OFFSET_ccsdt_lambda1_18_1_4_1.o ccsdt_lambda1_18_1_4_2.o ccsdt_lambda1_18_2.o ccsdt_lambda1_18_2_1.o OFFSET_ccsdt_lambda1_18_2_1.o ccsdt_lambda1_18_2_2.o ccsdt_lambda1_18_3.o ccsdt_lambda1_18_3_1.o OFFSET_ccsdt_lambda1_18_3_1.o ccsdt_lambda1_18_3_2.o ccsdt_lambda1_18_4.o ccsdt_lambda1_18_5.o ccsdt_lambda1_18_5_1.o OFFSET_ccsdt_lambda1_18_5_1.o ccsdt_lambda1_18_6.o ccsdt_lambda1_18_6_1.o OFFSET_ccsdt_lambda1_18_6_1.o ccsdt_lambda1_18_6_1_1.o OFFSET_ccsdt_lambda1_18_6_1_1.o ccsdt_lambda1_19.o ccsdt_lambda1_19_1.o OFFSET_ccsdt_lambda1_19_1.o ccsdt_lambda1_20.o ccsdt_lambda1_20_1.o OFFSET_ccsdt_lambda1_20_1.o ccsdt_lambda1_20_1_1.o OFFSET_ccsdt_lambda1_20_1_1.o ccsdt_lambda1_21.o ccsdt_lambda1_21_1.o OFFSET_ccsdt_lambda1_21_1.o ccsdt_lambda1_21_1_1.o OFFSET_ccsdt_lambda1_21_1_1.o ccsdt_lambda1_21_1_1_1.o OFFSET_ccsdt_lambda1_21_1_1_1.o ccsdt_lambda1_21_1_1_2.o ccsdt_lambda1_21_2.o ccsdt_lambda1_21_2_1.o OFFSET_ccsdt_lambda1_21_2_1.o ccsdt_lambda1_21_2_1_1.o OFFSET_ccsdt_lambda1_21_2_1_1.o ccsdt_lambda2.o ccsdt_lambda2_1.o ccsdt_lambda2_2.o ccsdt_lambda2_2_1.o OFFSET_ccsdt_lambda2_2_1.o ccsdt_lambda2_2_2.o ccsdt_lambda2_3.o ccsdt_lambda2_3_1.o OFFSET_ccsdt_lambda2_3_1.o ccsdt_lambda2_3_2.o ccsdt_lambda2_4.o ccsdt_lambda2_5.o ccsdt_lambda2_5_1.o OFFSET_ccsdt_lambda2_5_1.o ccsdt_lambda2_5_2.o ccsdt_lambda2_5_2_1.o OFFSET_ccsdt_lambda2_5_2_1.o ccsdt_lambda2_5_2_2.o ccsdt_lambda2_5_3.o ccsdt_lambda2_5_4.o ccsdt_lambda2_6.o ccsdt_lambda2_6_1.o OFFSET_ccsdt_lambda2_6_1.o ccsdt_lambda2_6_2.o ccsdt_lambda2_6_3.o ccsdt_lambda2_6_4.o ccsdt_lambda2_6_4_1.o OFFSET_ccsdt_lambda2_6_4_1.o ccsdt_lambda2_7.o ccsdt_lambda2_7_1.o OFFSET_ccsdt_lambda2_7_1.o ccsdt_lambda2_7_2.o ccsdt_lambda2_7_2_1.o OFFSET_ccsdt_lambda2_7_2_1.o ccsdt_lambda2_7_2_2.o ccsdt_lambda2_7_3.o ccsdt_lambda2_8.o ccsdt_lambda2_8_1.o OFFSET_ccsdt_lambda2_8_1.o ccsdt_lambda2_8_2.o ccsdt_lambda2_8_3.o ccsdt_lambda2_9.o ccsdt_lambda2_10.o ccsdt_lambda2_10_1.o OFFSET_ccsdt_lambda2_10_1.o ccsdt_lambda2_10_2.o ccsdt_lambda2_10_2_1.o OFFSET_ccsdt_lambda2_10_2_1.o ccsdt_lambda2_10_2_2.o ccsdt_lambda2_10_2_2_1.o OFFSET_ccsdt_lambda2_10_2_2_1.o ccsdt_lambda2_10_2_2_2.o ccsdt_lambda2_10_2_3.o ccsdt_lambda2_10_2_4.o ccsdt_lambda2_10_3.o ccsdt_lambda2_10_3_1.o OFFSET_ccsdt_lambda2_10_3_1.o ccsdt_lambda2_10_3_2.o ccsdt_lambda2_10_3_3.o ccsdt_lambda2_10_4.o ccsdt_lambda2_10_5.o ccsdt_lambda2_10_5_1.o OFFSET_ccsdt_lambda2_10_5_1.o ccsdt_lambda2_10_5_2.o ccsdt_lambda2_10_6.o ccsdt_lambda2_10_7.o ccsdt_lambda2_10_8.o ccsdt_lambda2_11.o ccsdt_lambda2_11_1.o OFFSET_ccsdt_lambda2_11_1.o ccsdt_lambda2_11_2.o ccsdt_lambda2_11_2_1.o OFFSET_ccsdt_lambda2_11_2_1.o ccsdt_lambda2_11_2_2.o ccsdt_lambda2_11_2_2_1.o OFFSET_ccsdt_lambda2_11_2_2_1.o ccsdt_lambda2_11_2_2_2.o ccsdt_lambda2_11_2_3.o ccsdt_lambda2_11_3.o ccsdt_lambda2_11_3_1.o OFFSET_ccsdt_lambda2_11_3_1.o ccsdt_lambda2_11_3_2.o ccsdt_lambda2_11_4.o ccsdt_lambda2_11_4_1.o OFFSET_ccsdt_lambda2_11_4_1.o ccsdt_lambda2_11_4_2.o ccsdt_lambda2_11_5.o ccsdt_lambda2_11_5_1.o OFFSET_ccsdt_lambda2_11_5_1.o ccsdt_lambda2_11_5_2.o ccsdt_lambda2_11_6.o ccsdt_lambda2_11_7.o ccsdt_lambda2_12.o ccsdt_lambda2_12_1.o OFFSET_ccsdt_lambda2_12_1.o ccsdt_lambda2_12_2.o ccsdt_lambda2_12_3.o ccsdt_lambda2_12_3_1.o OFFSET_ccsdt_lambda2_12_3_1.o ccsdt_lambda2_12_3_2.o ccsdt_lambda2_12_4.o ccsdt_lambda2_12_5.o ccsdt_lambda2_12_6.o ccsdt_lambda2_12_6_1.o OFFSET_ccsdt_lambda2_12_6_1.o ccsdt_lambda2_12_7.o ccsdt_lambda2_12_7_1.o OFFSET_ccsdt_lambda2_12_7_1.o ccsdt_lambda2_13.o ccsdt_lambda2_13_1.o OFFSET_ccsdt_lambda2_13_1.o ccsdt_lambda2_13_2.o ccsdt_lambda2_13_3.o ccsdt_lambda2_14.o ccsdt_lambda2_14_1.o OFFSET_ccsdt_lambda2_14_1.o ccsdt_lambda2_14_2.o ccsdt_lambda2_15.o ccsdt_lambda2_15_1.o OFFSET_ccsdt_lambda2_15_1.o ccsdt_lambda2_15_2.o ccsdt_lambda2_16.o ccsdt_lambda2_16_1.o OFFSET_ccsdt_lambda2_16_1.o ccsdt_lambda2_16_2.o ccsdt_lambda2_17.o ccsdt_lambda2_17_1.o OFFSET_ccsdt_lambda2_17_1.o ccsdt_lambda2_18.o ccsdt_lambda2_18_1.o OFFSET_ccsdt_lambda2_18_1.o ccsdt_lambda2_18_2.o ccsdt_lambda2_19.o ccsdt_lambda2_19_1.o OFFSET_ccsdt_lambda2_19_1.o ccsdt_lambda2_19_2.o ccsdt_lambda2_19_3.o ccsdt_lambda2_19_3_1.o OFFSET_ccsdt_lambda2_19_3_1.o ccsdt_lambda2_19_4.o ccsdt_lambda2_19_4_1.o OFFSET_ccsdt_lambda2_19_4_1.o ccsdt_lambda2_20.o ccsdt_lambda2_20_1.o OFFSET_ccsdt_lambda2_20_1.o ccsdt_lambda2_21.o ccsdt_lambda2_21_1.o OFFSET_ccsdt_lambda2_21_1.o ccsdt_lambda2_22.o ccsdt_lambda2_22_1.o OFFSET_ccsdt_lambda2_22_1.o ccsdt_lambda2_23.o ccsdt_lambda2_23_1.o OFFSET_ccsdt_lambda2_23_1.o ccsdt_lambda2_23_2.o ccsdt_lambda2_23_2_1.o OFFSET_ccsdt_lambda2_23_2_1.o ccsdt_lambda2_23_2_2.o ccsdt_lambda2_23_3.o ccsdt_lambda2_23_3_1.o OFFSET_ccsdt_lambda2_23_3_1.o ccsdt_lambda2_24.o ccsdt_lambda2_24_1.o OFFSET_ccsdt_lambda2_24_1.o ccsdt_lambda2_24_1_1.o OFFSET_ccsdt_lambda2_24_1_1.o ccsdt_lambda2_25.o ccsdt_lambda2_25_1.o OFFSET_ccsdt_lambda2_25_1.o ccsdt_lambda2_25_1_1.o OFFSET_ccsdt_lambda2_25_1_1.o ccsdt_lambda2_26.o ccsdt_lambda2_26_1.o OFFSET_ccsdt_lambda2_26_1.o ccsdt_lambda2_26_1_1.o OFFSET_ccsdt_lambda2_26_1_1.o ccsdt_lambda2_26_2.o ccsdt_lambda2_26_2_1.o OFFSET_ccsdt_lambda2_26_2_1.o ccsdt_lambda2_26_2_1_1.o OFFSET_ccsdt_lambda2_26_2_1_1.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in eomccsdt rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ] ; then \ echo eomccsdt_x1.o eomccsdt_x2.o eomccsdt_y3.o eomccsdt_density1.o eomccsdt_denominator.o eomccsdt_x1a.o eomccsdt_x2a.o eomccsdt_density1_1_1.o eomccsdt_density1_1_2.o eomccsdt_density1_1_3.o eomccsdt_density1_1.o eomccsdt_density1_2_1.o eomccsdt_density1_2_2_1.o eomccsdt_density1_2_2.o eomccsdt_density1_2.o eomccsdt_density1_3_1.o eomccsdt_density1_3_2.o eomccsdt_density1_3_3.o eomccsdt_density1_3_4_1.o eomccsdt_density1_3_4_2.o eomccsdt_density1_3_4_3.o eomccsdt_density1_3_4.o eomccsdt_density1_3_5_1.o eomccsdt_density1_3_5_2.o eomccsdt_density1_3_5.o eomccsdt_density1_3_6_1.o eomccsdt_density1_3_6.o eomccsdt_density1_3.o eomccsdt_density1_4_1.o eomccsdt_density1_4_2_1.o eomccsdt_density1_4_2.o eomccsdt_density1_4.o eomccsdt_density1_5_10_1.o eomccsdt_density1_5_10_2_1.o eomccsdt_density1_5_10_2_2_1.o eomccsdt_density1_5_10_2_2_2.o eomccsdt_density1_5_10_2_2.o eomccsdt_density1_5_10_2.o eomccsdt_density1_5_10_3_1.o eomccsdt_density1_5_10_3.o eomccsdt_density1_5_10.o eomccsdt_density1_5_11_1.o eomccsdt_density1_5_11.o eomccsdt_density1_5_12_1.o eomccsdt_density1_5_12.o eomccsdt_density1_5_13_1_1.o eomccsdt_density1_5_13_1.o eomccsdt_density1_5_13.o eomccsdt_density1_5_1.o eomccsdt_density1_5_2.o eomccsdt_density1_5_3_1.o eomccsdt_density1_5_3_2.o eomccsdt_density1_5_3_3.o eomccsdt_density1_5_3_4_1.o eomccsdt_density1_5_3_4_2.o eomccsdt_density1_5_3_4_3.o eomccsdt_density1_5_3_4.o eomccsdt_density1_5_3_5_1.o eomccsdt_density1_5_3_5_2.o eomccsdt_density1_5_3_5.o eomccsdt_density1_5_3_6_1.o eomccsdt_density1_5_3_6.o eomccsdt_density1_5_3.o eomccsdt_density1_5_4_1.o eomccsdt_density1_5_4_2.o eomccsdt_density1_5_4_3.o eomccsdt_density1_5_4.o eomccsdt_density1_5_5_1.o eomccsdt_density1_5_5_2.o eomccsdt_density1_5_5_3.o eomccsdt_density1_5_5.o eomccsdt_density1_5_6_1.o eomccsdt_density1_5_6_2.o eomccsdt_density1_5_6.o eomccsdt_density1_5_7_1.o eomccsdt_density1_5_7.o eomccsdt_density1_5_8_1.o eomccsdt_density1_5_8_2.o eomccsdt_density1_5_8_3.o eomccsdt_density1_5_8.o eomccsdt_density1_5_9_1.o eomccsdt_density1_5_9_2.o eomccsdt_density1_5_9.o eomccsdt_density1_5.o eomccsdt_density1_6_1.o eomccsdt_density1_6_2.o eomccsdt_density1_6_3_1.o eomccsdt_density1_6_3_2.o eomccsdt_density1_6_3.o eomccsdt_density1_6_4_1.o eomccsdt_density1_6_4_2.o eomccsdt_density1_6_4.o eomccsdt_density1_6_5_1.o eomccsdt_density1_6_5.o eomccsdt_density1_6.o eomccsdt_x2a_all12.o eomccsdt_x2a_all15.o eomccsdt_x2a_all18.o eomccsdt_x2a_all3.o eomccsdt_x2a_all6.o eomccsdt_x2a_all9.o eomccsdt_x2_all12.o eomccsdt_x2_all15.o eomccsdt_x2_all18.o eomccsdt_x2_all3.o eomccsdt_x2_all6.o eomccsdt_x2_all9.o eomccsdt_x3a_all12.o eomccsdt_x3a_all15.o eomccsdt_x3a_all17.o eomccsdt_x3a_all3.o eomccsdt_x3a_all6.o eomccsdt_x3a_all9.o eomccsdt_x3a.o eomccsdt_x3_all12.o eomccsdt_x3_all15.o eomccsdt_x3_all17.o eomccsdt_x3_all3.o eomccsdt_x3_all6.o eomccsdt_x3_all9.o eomccsdt_x3.o eomccsdt_y1_all12.o eomccsdt_y1_all15.o eomccsdt_y1_all18.o eomccsdt_y1_all20.o eomccsdt_y1_all3.o eomccsdt_y1_all6.o eomccsdt_y1_all9.o eomccsdt_y1.o eomccsdt_y2_all12.o eomccsdt_y2_all15.o eomccsdt_y2_all18.o eomccsdt_y2_all21.o eomccsdt_y2_all24.o eomccsdt_y2_all25.o eomccsdt_y2_all3.o eomccsdt_y2_all6.o eomccsdt_y2_all9.o eomccsdt_y2.o OFFSET_eomccsdt_1.o OFFSET_eomccsdt_2.o OFFSET_eomccsdt_3.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in ccsd_alpha rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ] ; then \ echo alpha_1_1_1.o alpha_1_1_2.o alpha_1_1_3_1.o alpha_1_1_3_2.o alpha_1_1_3.o alpha_1_1_4_1.o alpha_1_1_4_2.o alpha_1_1_4.o alpha_1_1_5_1.o alpha_1_1_5.o alpha_1_1_6_1.o alpha_1_1_6.o alpha_1_1.o alpha_1_2_1.o alpha_1_2_2.o alpha_1_2.o alpha_1_3_1.o alpha_1_3.o alpha_1_4_1.o alpha_1_4.o alpha_1.o alpha_2_1_1.o alpha_2_1.o alpha_2_2_1_1.o alpha_2_2_1_2.o alpha_2_2_1.o alpha_2_2_2_1.o alpha_2_2_2_2.o alpha_2_2_2.o alpha_2_2_3_1.o alpha_2_2_3.o alpha_2_2_4_1.o alpha_2_2_4.o alpha_2_2.o alpha_2_3_1_1.o alpha_2_3_1_2.o alpha_2_3_1_3_1.o alpha_2_3_1_3.o alpha_2_3_1_4_1.o alpha_2_3_1_4.o alpha_2_3_1.o alpha_2_3_2_1.o alpha_2_3_2_2.o alpha_2_3_2_3_1.o alpha_2_3_2_3.o alpha_2_3_2_4_1.o alpha_2_3_2_4.o alpha_2_3_2.o alpha_2_3_3_1.o alpha_2_3_3.o alpha_2_3_4_1.o alpha_2_3_4.o alpha_2_3_5_1.o alpha_2_3_5.o alpha_2_3_6_1.o alpha_2_3_6.o alpha_2_3_7_1.o alpha_2_3_7.o alpha_2_3_8_1.o alpha_2_3_8.o alpha_2_3_9_1_1.o alpha_2_3_9_1.o alpha_2_3_9_2_1.o alpha_2_3_9_2.o alpha_2_3_9.o alpha_2_3.o alpha_2_4_1_1.o alpha_2_4_1.o alpha_2_4.o alpha_2_5_10_1_1.o alpha_2_5_10_1.o alpha_2_5_10_2_1.o alpha_2_5_10_2.o alpha_2_5_10_3_1.o alpha_2_5_10_3.o alpha_2_5_10_4_1.o alpha_2_5_10_4.o alpha_2_5_10_5_1.o alpha_2_5_10_5.o alpha_2_5_10_6_1.o alpha_2_5_10_6.o alpha_2_5_10_7_1.o alpha_2_5_10_7.o alpha_2_5_10_8_1_1.o alpha_2_5_10_8_1.o alpha_2_5_10_8.o alpha_2_5_10.o alpha_2_5_11_1_1.o alpha_2_5_11_1.o alpha_2_5_1_1.o alpha_2_5_11.o alpha_2_5_12_1_1.o alpha_2_5_12_1.o alpha_2_5_1_2.o alpha_2_5_12.o alpha_2_5_13_1_1.o alpha_2_5_1_3_1.o alpha_2_5_13_1.o alpha_2_5_13_2_1.o alpha_2_5_13_2.o alpha_2_5_1_3.o alpha_2_5_13.o alpha_2_5_14_1_1.o alpha_2_5_14_1.o alpha_2_5_14_2_1.o alpha_2_5_14_2.o alpha_2_5_14.o alpha_2_5_1.o alpha_2_5_2_1.o alpha_2_5_2.o alpha_2_5_3_1.o alpha_2_5_3_2.o alpha_2_5_3.o alpha_2_5_4_1.o alpha_2_5_4_2_1.o alpha_2_5_4_2.o alpha_2_5_4.o alpha_2_5_5_1.o alpha_2_5_5_2.o alpha_2_5_5.o alpha_2_5_6_1.o alpha_2_5_6.o alpha_2_5_7_1.o alpha_2_5_7.o alpha_2_5_8_1.o alpha_2_5_8.o alpha_2_5_9_1.o alpha_2_5_9.o alpha_2_5.o alpha_2_6_1_1.o alpha_2_6_1.o alpha_2_6.o alpha_2_7_1_1.o alpha_2_7_1_2_1.o alpha_2_7_1_2.o alpha_2_7_1.o alpha_2_7_2_1.o alpha_2_7_2.o alpha_2_7_3_1.o alpha_2_7_3.o alpha_2_7_4_1.o alpha_2_7_4_2_1.o alpha_2_7_4_2.o alpha_2_7_4.o alpha_2_7_5_1.o alpha_2_7_5.o alpha_2_7_6_1.o alpha_2_7_6.o alpha_2_7_7_1_1.o alpha_2_7_7_1.o alpha_2_7_7.o alpha_2_7.o alpha_2_8_1_1.o alpha_2_8_1.o alpha_2_8_2_1.o alpha_2_8_2.o alpha_2_8_3_1.o alpha_2_8_3.o alpha_2_8_4_1_1.o alpha_2_8_4_1_2_1.o alpha_2_8_4_1_2.o alpha_2_8_4_1.o alpha_2_8_4_2_1.o alpha_2_8_4_2.o alpha_2_8_4_3_1.o alpha_2_8_4_3_2_1.o alpha_2_8_4_3_2.o alpha_2_8_4_3.o alpha_2_8_4_4_1.o alpha_2_8_4_4.o alpha_2_8_4_5_1_1.o alpha_2_8_4_5_1.o alpha_2_8_4_5.o alpha_2_8_4.o alpha_2_8_5_1_1.o alpha_2_8_5_1.o alpha_2_8_5_2_1.o alpha_2_8_5_2.o alpha_2_8_5.o alpha_2_8_6_1_1.o alpha_2_8_6_1.o alpha_2_8_6_2_1.o alpha_2_8_6_2.o alpha_2_8_6_3_1.o alpha_2_8_6_3.o alpha_2_8_6_4_1.o alpha_2_8_6_4.o alpha_2_8_6.o alpha_2_8_7_1_1.o alpha_2_8_7_1.o alpha_2_8_7.o alpha_2_8_8_1_1.o alpha_2_8_8_1.o alpha_2_8_8.o alpha_2_8.o alpha_2.o dip_r_1_1.o dip_r_1_2.o dip_r_1.o dip_r_2.o dip_r.o offset_alpha_1_1_1.o offset_alpha_1_1_3_1.o offset_alpha_1_1_4_1.o offset_alpha_1_1_5_1.o offset_alpha_1_1_6_1.o offset_alpha_1_2_1.o offset_alpha_1_3_1.o offset_alpha_1_4_1.o offset_alpha_2_1_1.o offset_alpha_2_2_1_1.o offset_alpha_2_2_1.o offset_alpha_2_2_2_1.o offset_alpha_2_2_3_1.o offset_alpha_2_2_4_1.o offset_alpha_2_3_1_1.o offset_alpha_2_3_1_3_1.o offset_alpha_2_3_1_4_1.o offset_alpha_2_3_1.o offset_alpha_2_3_2_1.o offset_alpha_2_3_2_3_1.o offset_alpha_2_3_2_4_1.o offset_alpha_2_3_3_1.o offset_alpha_2_3_4_1.o offset_alpha_2_3_5_1.o offset_alpha_2_3_6_1.o offset_alpha_2_3_7_1.o offset_alpha_2_3_8_1.o offset_alpha_2_3_9_1_1.o offset_alpha_2_3_9_1.o offset_alpha_2_3_9_2_1.o offset_alpha_2_4_1_1.o offset_alpha_2_4_1.o offset_alpha_2_5_10_1_1.o offset_alpha_2_5_10_1.o offset_alpha_2_5_10_2_1.o offset_alpha_2_5_10_3_1.o offset_alpha_2_5_10_4_1.o offset_alpha_2_5_10_5_1.o offset_alpha_2_5_10_6_1.o offset_alpha_2_5_10_7_1.o offset_alpha_2_5_10_8_1_1.o offset_alpha_2_5_10_8_1.o offset_alpha_2_5_11_1_1.o offset_alpha_2_5_11_1.o offset_alpha_2_5_1_1.o offset_alpha_2_5_12_1_1.o offset_alpha_2_5_12_1.o offset_alpha_2_5_13_1_1.o offset_alpha_2_5_1_3_1.o offset_alpha_2_5_13_1.o offset_alpha_2_5_13_2_1.o offset_alpha_2_5_14_1_1.o offset_alpha_2_5_14_1.o offset_alpha_2_5_14_2_1.o offset_alpha_2_5_1.o offset_alpha_2_5_2_1.o offset_alpha_2_5_3_1.o offset_alpha_2_5_4_1.o offset_alpha_2_5_4_2_1.o offset_alpha_2_5_5_1.o offset_alpha_2_5_6_1.o offset_alpha_2_5_7_1.o offset_alpha_2_5_8_1.o offset_alpha_2_5_9_1.o offset_alpha_2_6_1_1.o offset_alpha_2_6_1.o offset_alpha_2_7_1_1.o offset_alpha_2_7_1_2_1.o offset_alpha_2_7_1.o offset_alpha_2_7_2_1.o offset_alpha_2_7_3_1.o offset_alpha_2_7_4_1.o offset_alpha_2_7_4_2_1.o offset_alpha_2_7_5_1.o offset_alpha_2_7_6_1.o offset_alpha_2_7_7_1_1.o offset_alpha_2_7_7_1.o offset_alpha_2_8_1_1.o offset_alpha_2_8_1.o offset_alpha_2_8_2_1.o offset_alpha_2_8_3_1.o offset_alpha_2_8_4_1_1.o offset_alpha_2_8_4_1_2_1.o offset_alpha_2_8_4_1.o offset_alpha_2_8_4_2_1.o offset_alpha_2_8_4_3_1.o offset_alpha_2_8_4_3_2_1.o offset_alpha_2_8_4_4_1.o offset_alpha_2_8_4_5_1_1.o offset_alpha_2_8_4_5_1.o offset_alpha_2_8_5_1_1.o offset_alpha_2_8_5_1.o offset_alpha_2_8_5_2_1.o offset_alpha_2_8_6_1_1.o offset_alpha_2_8_6_1.o offset_alpha_2_8_6_2_1.o offset_alpha_2_8_6_3_1.o offset_alpha_2_8_6_4_1.o offset_alpha_2_8_7_1_1.o offset_alpha_2_8_7_1.o offset_alpha_2_8_8_1_1.o offset_alpha_2_8_8_1.o offset_dip_r_1_1.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in ccsd_beta rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ] ; then \ echo beta_1_all.o beta_2_all.o beta_3_all.o beta_4_all.o beta_all_offsets.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in ccsd_yr rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ] ; then \ echo ccsd_y_o1.o ccsd_y_o2.o ccsd_yr1.o ccsd_yr2.o ccsd_y_tr1.o ccsd_y_tr2.o alpha_2_yr.o ccsd_lr_d1_hh.o ccsd_lr_d1_ph.o ccsd_lr_d1_hp.o ccsd_lr_d1_pp.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in response rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ] ; then \ echo ccsd_o1.o ccsd_o2.o eomccsd_o1.o eomccsd_o2.o ccsdt_o1.o ccsdt_o2.o ccsdt_o3.o ccsdtq_o1.o ccsdtq_o2.o ccsdtq_o3.o ccsdtq_o4.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in mrcc Making realclean in include rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/ rm: cannot remove '/build/reproducible-path/nwchem-7.2.3/lib/LINUX/': Is a directory make[5]: [../../../config/makelib.h:358: realclean] Error 1 (ignored) make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/ ] ; then \ echo | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/ ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/ | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/ ; \ fi ; \ fi ; rm -f dependencies Making realclean in ccsd rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ] ; then \ echo mr_ccsd_e.o mr_ccsd_t1.o mr_ccsd_t2.o mr_ccsd_dcl.o T2_C2_1.o T2_C2.o T2_pg_C2_1.o T2_pg_C2.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in ccsd_sub rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ] ; then \ echo ccsd_st1.o ccsd_st2.o ccsd_se.o ccsd_dcl_sub.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in ccsd_t rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ] ; then \ echo tce_mrcc_q3vnt1.o tce_mrcc_q3vnt2.o tce_mrcc_q3fnt2.o tce_mrcc_ccsdpt.o tce_mrcc_ccsdpt_subg.o tce_mrcc_q3vnt1_subg.o tce_mrcc_q3fnt2_subg.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in uss rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ] ; then \ echo tce_uss_offdiagonal_1.o tce_uss_offdiagonal_2.o tce_uss_offdiagonal_3.o tce_uss_offdiagonal_4.o ccsd_r3.o ccsd_r4.o tce_uss_aux.o tce_uss_T1_R1.o tce_uss_T2_R2.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ fi ; \ fi ; rm -f dependencies rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a make clean Making clean in include rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/ ] ; then \ echo | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/ ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/ | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/ ; \ fi ; \ fi ; Making clean in ccsd rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ] ; then \ echo mr_ccsd_e.o mr_ccsd_t1.o mr_ccsd_t2.o mr_ccsd_dcl.o T2_C2_1.o T2_C2.o T2_pg_C2_1.o T2_pg_C2.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ fi ; \ fi ; Making clean in ccsd_sub rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ] ; then \ echo ccsd_st1.o ccsd_st2.o ccsd_se.o ccsd_dcl_sub.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ fi ; \ fi ; Making clean in ccsd_t rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ] ; then \ echo tce_mrcc_q3vnt1.o tce_mrcc_q3vnt2.o tce_mrcc_q3fnt2.o tce_mrcc_ccsdpt.o tce_mrcc_ccsdpt_subg.o tce_mrcc_q3vnt1_subg.o tce_mrcc_q3fnt2_subg.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ fi ; \ fi ; Making clean in uss rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ] ; then \ echo tce_uss_offdiagonal_1.o tce_uss_offdiagonal_2.o tce_uss_offdiagonal_3.o tce_uss_offdiagonal_4.o ccsd_r3.o ccsd_r4.o tce_uss_aux.o tce_uss_T1_R1.o tce_uss_T2_R2.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ fi ; \ fi ; rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ] ; then \ echo tce_mrcc_input.o tce_mrcc_energy.o tce_mrcc_readref.o tce_mrcc_calcexcit.o tce_mrcc_sortint.o tce_mrcc_tile.o tce_mrcc_macpy.o tce_mrcc_fillindexarray.o tce_mrcc_uhf.o create_mr_evl_sorted.o pgcreatefile.o tce_mrcc_mo2e.o tce_mrcc_ao2e.o tce_subnxtask.o tce_mrcc_sublock.o eaf_mrcc.o tce_t3ac_offset.o tce_t4ac_offset.o tce_mrcc_refs_sym.o tce_mrcc_force_orben.o tce_mrcc_diis_init.o tce_mrcc_heff.o tce_mrcc_diis.o tce_mrcc_jacobi_t1.o tce_mrcc_jacobi_t2.o tce_mrcc_gacp.o tce_mrcc_daxfile.o tce_mrcc_diis_tidy.o tce_jacobi_sub_t1.o tce_jacobi_sub_t2.o tce_mrcc_c1.o tce_mrcc_c1_offset.o tce_mrcc_c2.o tce_mrcc_c2_offset.o tce_mrcc_mul_1.o tce_mrcc_mul_2.o tce_mrcc_diis_save.o tce_mrcc_diis_new.o tce_mrcc_create_cas1.o atpart_nalength_mrcc.o new_ga4ind_N5uhf_mrcc_lm2.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ fi ; \ fi ; rm -f dependencies rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a make clean Making clean in include rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/ ] ; then \ echo | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/ ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/ | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/ ; \ fi ; \ fi ; Making clean in diis rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ] ; then \ echo tce_diis.o tce_diis_init.o tce_diis_switch.o tce_diis_tidy.o tce_jacobi_t1.o tce_jacobi_t2.o tce_jacobi_t3.o tce_jacobi_t4.o tce_jacobi_l1.o tce_jacobi_l2.o tce_jacobi_l3.o tce_jacobi_l4.o tce_jacobi_x1.o tce_jacobi_x2.o tce_jacobi_x3.o tce_jacobi_x4.o tce_jacobi_y1.o tce_jacobi_y2.o tce_jacobi_y3.o tce_jacobi_y4.o tce_jacobi_t3a.o tce_jacobi_x3a.o t2_2_y2.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ fi ; \ fi ; Making clean in diis2 rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ] ; then \ echo tce_diis2.o tce_jacobi_tr1.o tce_jacobi_tr2.o tce_jacobi_tr3.o tce_jacobi_tr4.o tce_jacobi_lr1.o tce_jacobi_lr2.o tce_jacobi_lr3.o tce_jacobi_lr4.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ fi ; \ fi ; Making clean in gradients rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ] ; then \ echo tce_gradient.o ccsd_energy.o ccsd_left.o ccsd_gradient.o ccsd_1pdm_hh_mo.o ccsd_1pdm_pp_mo.o ccsd_1pdm_hp_mo.o ccsd_1pdm_ph_mo.o ccsd_2pdm_hhhh_mo.o ccsd_2pdm_hhhp_mo.o ccsd_2pdm_hhpp_mo.o ccsd_2pdm_hphh_mo.o ccsd_2pdm_hphp_mo.o ccsd_2pdm_hppp_mo.o ccsd_2pdm_pphh_mo.o ccsd_2pdm_pphp_mo.o ccsd_2pdm_pppp_mo.o zvec_x_a_a.o zvec_x_a_b_a.o zvec_x_a_b_b.o zvec_x_a_c_a.o zvec_x_a_c_b.o zvec_x_a_d.o zvec_x_a_e_a.o zvec_x_a_e_b.o zvec_x_a_f_a.o zvec_x_a_f_b.o zvec_x_b_a_a.o zvec_x_b_a_b.o zvec_x_b_b_a.o zvec_x_b_b_b.o zvec_x_b_c.o zvec_x_b_d_a.o zvec_x_b_d_b.o zvec_x_b_e_a.o zvec_x_b_e_b.o zvec_x_b_f.o zvec_x_c_a.o zvec_x_c_b.o ccsd_zvec.o wdm_hh_mo_a.o wdm_hh_mo_b_a_a.o wdm_hh_mo_b_a_b.o wdm_hh_mo_b_b_a.o wdm_hh_mo_b_b_b.o wdm_hh_mo_c_a.o wdm_hh_mo_c_b_a.o wdm_hh_mo_c_b_b.o wdm_hh_mo_c_c_a.o wdm_hh_mo_c_c_b.o wdm_hh_mo_c_d.o wdm_hh_mo_c_e_a.o wdm_hh_mo_c_e_b.o wdm_hh_mo_c_f_a.o wdm_hh_mo_c_f_b.o wdm_hh_mo_d.o wdm_hp_mo_a.o wdm_hp_mo_b_a_a.o wdm_hp_mo_b_a_b.o wdm_hp_mo_b_b_a.o wdm_hp_mo_b_b_b.o wdm_hp_mo_b_c.o wdm_hp_mo_b_d_a.o wdm_hp_mo_b_d_b.o wdm_hp_mo_b_e_a.o wdm_hp_mo_b_e_b.o wdm_hp_mo_b_f.o wdm_hp_mo_c.o wdm_pp_mo_a.o wdm_pp_mo_b_a_a.o wdm_pp_mo_b_a_b.o wdm_pp_mo_b_b_a.o wdm_pp_mo_b_b_b.o wdm_pp_mo_b_c.o wdm_pp_mo_b_d_a.o wdm_pp_mo_b_d_b.o wdm_pp_mo_b_e_a.o wdm_pp_mo_b_e_b.o wdm_pp_mo_b_f.o tce_grad_tidy.o tce_ccsd_1prdm.o tce_dens_hhhh_offset.o tce_dens_hhhp_offset.o tce_dens_hhpp_offset.o tce_dens_hphh_offset.o tce_dens_hphp_offset.o tce_dens_hppp_offset.o tce_dens_pphh_offset.o tce_dens_pphp_offset.o tce_dens_pppp_offset.o tce_zvec_x1_offset.o tce_2pdm_offset.o put_2pdm_hhhh.o put_2pdm_hhhp.o put_2pdm_hhpp.o put_2pdm_hphh.o put_2pdm_hphp.o put_2pdm_hppp.o put_2pdm_pphh.o put_2pdm_pphp.o put_2pdm_pppp.o tce_1pdm_offset.o put_1pdm_hh.o put_1pdm_hp.o put_1pdm_ph.o put_1pdm_ph_2.o put_1pdm_pp.o put_1pwdm_hp.o ao_tiles.o btrans1.o ao_1prdm_write.o tce_gradients_doit.o tce_grad_force.o tce_grad1.o tce_grad2.o sym_2pdm_ao.o btrans2.o eomccsd_energy.o eomccsd_left.o eomccsd_gradients.o eomccsd_1pdm_hh_mo.o eomccsd_1pdm_pp_mo.o tce_eomccsd_1prdm.o eomccsd_2pdm_hhhh_mo.o eomccsd_2pdm_hhhp_mo.o eomccsd_2pdm_hhpp_mo.o eomccsd_2pdm_hphh_mo.o eomccsd_2pdm_hphp_mo.o eomccsd_2pdm_hppp_mo.o eomccsd_2pdm_pphh_mo.o eomccsd_2pdm_pphp_mo.o eomccsd_2pdm_pppp_mo.o eomccsd_z1.o eomccsd_z2.o eomccsd_2pdm_pphh_zvec_mo.o eomccsd_1pdm_hp_mo.o eomccsd_1pdm_ph_mo.o eomccsd_x1_grad.o eomccsd_x2_grad.o tce_eom_xdiagon_grad.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ fi ; \ fi ; Making clean in ccsd rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ] ; then \ echo ccsd_e.o ccsd_t1.o ccsd_t2.o cc2_t1.o cc2_t2.o ccsd_1prdm.o ccsd_1prdm_hh.o ccsd_1prdm_hp.o ccsd_1prdm_ph.o ccsd_1prdm_pp.o icsd_t1.o icsd_t2.o ccsd_kernels.o ccsd_t2_8.o tce_1b_dens_print.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ fi ; \ fi ; Making clean in ccsd_lambda rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ] ; then \ echo ccsd_lambda1_1.o ccsd_lambda1_2.o ccsd_lambda2.o ccsd_density1.o ccsd_lambda1_mod.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ fi ; \ fi ; Making clean in eomccsd rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ] ; then \ echo eomccsd_x1.o eomccsd_x2.o eomccsd_y1.o eomccsd_y2.o eomccsd_density1.o eomccsd_denominator.o cc2_x1.o cc2_x2.o eomccsd_1prdm.o eomccsd_1prdm_hh.o eomccsd_1prdm_hp.o eomccsd_1prdm_ph.o eomccsd_1prdm_pp.o eomccsd_x1_old.o eomccsd_x2_old.o eomicsd_x1.o eomicsd_x2.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ fi ; \ fi ; Making clean in ccsd_t rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ] ; then \ echo cr_ccsd_t.o lr_ccsd_t.o ccsd_t.o ccsd_t_doubles.o ccsd_t_singles.o lambda_ccsd_t.o lambda_ccsd_t_left.o ccsd_t_doubles_l.o ccsd_t_singles_l.o ccsd2_t.o ccsd2_t_left.o ccsd2_q.o ccsd2_q_left.o ccsd2_q_right.o ccsdt2_q.o ccsdt2_q_left.o ccsdt2_q_right.o cr_ccsd_t_D.o cr_ccsd_t_E.o cr_ccsd_t_N.o lr_ccsd_tq.o cr_qcisd_t.o m2_dot_m1t1.o ccsd_t_restart.o ccsd_t_6dts.o ccsd_t_singles_l_6dts.o ccsd_t_doubles_l_6dts.o ccsd_t_dts_kernels_omp.o ccsd_t_transpose.o offl_ccsd_t_doubles_l.o ccsd_t_kernels_omp.o tce_hashnsort.o ccsd_t_pstat.o ccsd_t_dot.o ccsd_t_neword.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ fi ; \ fi ; Making clean in cr-eomccsd_t rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ] ; then \ echo c1_c1.o c2_c2.o cr_eomccsd_t.o cr_eomccsd_t_gr.o t2t12.o nr0.o c1excit2.o c2excit2.o q3rexpt2.o cr_s_m3.o cr_eomccsd_t_n2.o cr_eomccsd_t_n2_1.o cr_eomccsd_t_n2_1_1.o offset_cr_eomccsd_t_n2_1_1.o cr_eomccsd_t_n2_1_1_1.o offset_cr_eomccsd_t_n2_1_1_1.o cr_eomccsd_t_n2_1_1_2.o cr_eomccsd_t_n2_1_1_2_1.o offset_cr_eomccsd_t_n2_1_1_2_1.o cr_eomccsd_t_n2_1_1_2_2.o cr_eomccsd_t_n2_1_1_3.o cr_eomccsd_t_n2_1_2.o cr_eomccsd_t_n2_1_3.o cr_eomccsd_t_n2_1_3_1.o offset_cr_eomccsd_t_n2_1_3_1.o cr_eomccsd_t_n2_1_3_2.o cr_eomccsd_t_n2_1_3_2_1.o offset_cr_eomccsd_t_n2_1_3_2_1.o cr_eomccsd_t_n2_1_3_3.o cr_eomccsd_t_n2_1_4.o cr_eomccsd_t_n2_1_4_1.o offset_cr_eomccsd_t_n2_1_4_1.o cr_eomccsd_t_n2_1_5.o cr_eomccsd_t_n2_1_5_1.o offset_cr_eomccsd_t_n2_1_5_1.o cr_eomccsd_t_n2_1_6.o cr_eomccsd_t_n2_1_6_1.o offset_cr_eomccsd_t_n2_1_6_1.o cr_eomccsd_t_n2_1_7.o cr_eomccsd_t_n2_1_7_1.o offset_cr_eomccsd_t_n2_1_7_1.o cr_eomccsd_t_n2_1_7_2.o cr_eomccsd_t_n2_1_8.o cr_eomccsd_t_n2_1_8_1.o offset_cr_eomccsd_t_n2_1_8_1.o cr_eomccsd_t_n2_1_8_2.o cr_eomccsd_t_n2_1_9.o cr_eomccsd_t_n2_2.o cr_eomccsd_t_n2_2_1.o offset_cr_eomccsd_t_n2_2_1.o cr_eomccsd_t_n2_2_1_1.o offset_cr_eomccsd_t_n2_2_1_1.o cr_eomccsd_t_n2_2_1_2.o cr_eomccsd_t_n2_2_1_3.o cr_eomccsd_t_n2_2_1_4.o cr_eomccsd_t_n2_3.o cr_eomccsd_t_n2_3_1.o offset_cr_eomccsd_t_n2_3_1.o cr_eomccsd_t_n2_3_2.o cr_eomccsd_t_n2_3_2_1.o offset_cr_eomccsd_t_n2_3_2_1.o cr_eomccsd_t_n2_3_3.o cr_eomccsd_t_n2_3_3_1.o offset_cr_eomccsd_t_n2_3_3_1.o cr_eomccsd_t_n2_3_3_2.o cr_eomccsd_t_n2_3_4.o cr_eomccsd_t_n2_4.o cr_eomccsd_t_n2_4_1.o offset_cr_eomccsd_t_n2_4_1.o cr_eomccsd_t_n2_4_1_1.o offset_cr_eomccsd_t_n2_4_1_1.o cr_eomccsd_t_n2_4_1_2.o cr_eomccsd_t_n2_4_1_2_1.o offset_cr_eomccsd_t_n2_4_1_2_1.o cr_eomccsd_t_n2_4_1_3.o cr_eomccsd_t_n2_4_1_3_1.o offset_cr_eomccsd_t_n2_4_1_3_1.o cr_eomccsd_t_n2_4_1_4.o cr_eomccsd_t_n2_4_2.o cr_eomccsd_t_n2_4_2_1.o offset_cr_eomccsd_t_n2_4_2_1.o cr_eomccsd_t_n2_4_2_2.o cr_eomccsd_t_n2_4_2_2_1.o offset_cr_eomccsd_t_n2_4_2_2_1.o cr_eomccsd_t_n2_4_2_2_2.o cr_eomccsd_t_n2_4_2_3.o cr_eomccsd_t_n2_4_2_4.o cr_eomccsd_t_n2_5.o cr_eomccsd_t_n2_5_1.o offset_cr_eomccsd_t_n2_5_1.o cr_eomccsd_t_n2_5_2.o cr_eomccsd_t_n2_5_2_1.o offset_cr_eomccsd_t_n2_5_2_1.o cr_eomccsd_t_n2_5_2_2.o cr_eomccsd_t_n2_5_2_2_1.o offset_cr_eomccsd_t_n2_5_2_2_1.o cr_eomccsd_t_n2_5_2_2_2.o cr_eomccsd_t_n2_5_2_3.o cr_eomccsd_t_n2_5_3.o cr_eomccsd_t_n2_5_3_1.o offset_cr_eomccsd_t_n2_5_3_1.o cr_eomccsd_t_n2_5_3_2.o cr_eomccsd_t_n2_5_4.o cr_eomccsd_t_n2_5_4_1.o offset_cr_eomccsd_t_n2_5_4_1.o cr_eomccsd_t_n2_5_4_2.o cr_eomccsd_t_n2_5_5.o cr_eomccsd_t_n2_5_5_1.o offset_cr_eomccsd_t_n2_5_5_1.o cr_eomccsd_t_n2_5_5_2.o cr_eomccsd_t_n2_5_6.o cr_eomccsd_t_n2_6.o cr_eomccsd_t_n2_6_1.o offset_cr_eomccsd_t_n2_6_1.o cr_eomccsd_t_n2_6_2.o cr_eomccsd_t_n2_6_3.o cr_eomccsd_t_n2_6_3_1.o offset_cr_eomccsd_t_n2_6_3_1.o cr_eomccsd_t_n2_6_3_2.o cr_eomccsd_t_n2_6_4.o creomccsd_t_n2_mem.o q3rexpt2_6dts.o creomccsd_t_n2_mem_6dts.o cr_eomccsd_t_6dts.o cr_ccsd_t_N_6dts.o cr_ccsd_t_E_6dts.o cr_eomccsd_t_6dts_d4d5_parallel.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ fi ; \ fi ; Making clean in lrh rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ] ; then \ echo tce_loc_j1.o tce_loc_j2.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ fi ; \ fi ; Making clean in emb rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ] ; then \ echo c1v.o c2vt1_s.o emb1.o emb2.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ fi ; \ fi ; Making clean in ccd rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ] ; then \ echo ccd_e.o ccd_t2.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ fi ; \ fi ; Making clean in lccd rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ] ; then \ echo lccd_e.o lccd_t2.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ fi ; \ fi ; Making clean in lccsd rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ] ; then \ echo lccsd_e.o lccsd_t1.o lccsd_t2.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ fi ; \ fi ; Making clean in qcisd rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ] ; then \ echo qcisd_e.o qcisd_t1.o qcisd_t2.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ fi ; \ fi ; Making clean in cc3 rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ] ; then \ echo cc3_t3.o ccsdt1b_t3.o ccsdt2_t3.o ccsdt3_t3.o eomccsdt1_x3.o eomcc3_x3.o eomccsdt3_x3.o cc3_lambda3.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ fi ; \ fi ; Making clean in mbpt1 rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ] ; then \ echo mbpt1_t1.o mbpt1_t2.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ fi ; \ fi ; Making clean in mbpt2 rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ] ; then \ echo mbpt2_e.o mbpt2_t1.o mbpt2_t2.o mbpt2_t2_b.o mbpt2_t3.o mbpt2_t1_sd.o mbpt2_t2_sd.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ fi ; \ fi ; Making clean in mbpt3 rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ] ; then \ echo mbpt3_e.o mbpt3_t1.o mbpt3_t2.o mbpt3_t1_sd.o mbpt3_t2_sd.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ fi ; \ fi ; Making clean in mbpt4 rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ] ; then \ echo mbpt4_e.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ fi ; \ fi ; Making clean in cis rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ] ; then \ echo cis.o cis_x1.o cis_xdiagon.o cis_xtidy.o cis_xguess.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ fi ; \ fi ; Making clean in cisd rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ] ; then \ echo cisd_e.o cisd_c1.o cisd_c2.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ fi ; \ fi ; Making clean in cisdt rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ] ; then \ echo cisdt_e.o cisdt_c1.o cisdt_c2.o cisdt_c3.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ fi ; \ fi ; Making clean in cisdtq rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ] ; then \ echo cisdtq_e.o cisdtq_c1.o cisdtq_c2.o cisdtq_c3.o cisdtq_c4.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ fi ; \ fi ; Making clean in ccsd_act rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ] ; then \ echo ccsd_ea.o ccsd_t1a.o ccsd_t2a.o activity.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ fi ; \ fi ; Making clean in eomccsd_act rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ] ; then \ echo eomccsd_x1a.o eomccsd_x2a.o q2na_hc1.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ fi ; \ fi ; Making clean in cr_eomccsd_t_act rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ] ; then \ echo cr_ccsd_t_E_act.o cr_eomccsd_t_act.o q3rexpt2_act.o cr_ccsd_t_N_act.o creomccsd_t_n2_act_mem.o cr_eomccsd_tasim.o cr_eomt_simac.o ccsd_t_d_act.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ fi ; \ fi ; Making clean in sort rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ] ; then \ echo tce_sort_4kg.o tce_sort0.o tce_sortacc0.o new_sort2.o new_sort4.o new_sort6.o tce_sort8.o tce_sortacc8.o tce_sort1.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ fi ; \ fi ; Making clean in ducc rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ] ; then \ echo map_hcore.o rot_vir.o ducc.o hh.o hp.o pp.o hhhh.o pppp.o hhhp.o ppph.o hhpp.o hphp.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ fi ; \ fi ; Making clean in ucc4 rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ] ; then \ echo ucc4_e_new.o ucc4_t1_new.o ucc4_t2.o ucc4_t2_t2_v_t.o ucc4_t3.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ fi ; \ fi ; Making clean in eaccsd rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ] ; then \ echo eaccsd_x1.o eaccsd_x2.o tce_print_eax1.o tce_print_eax2.o tce_eax1_offset.o tce_eax2_offset.o tce_eom_eaxguess.o tce_jacobi_eax1.o tce_jacobi_eax2.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ fi ; \ fi ; Making clean in ipccsd rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ] ; then \ echo ipccsd_x1.o ipccsd_x2.o tce_print_ipx1.o tce_print_ipx2.o tce_ipx1_offset.o tce_ipx2_offset.o tce_eom_ipxguess.o tce_jacobi_ipx1.o tce_jacobi_ipx2.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ fi ; \ fi ; Making clean in ccsdt rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ] ; then \ echo ccsdt_e.o ccsdt_t1.o ccsdt_t2.o ccsdt_t3.o ccsdt_t1a.o ccsdt_t2a.o ccsdt_t3a.o ccsdt_t3_1.o ccsdt_t3_1_1.o OFFSET_ccsdt_t3_1_1.o ccsdt_t3_1_2.o ccsdt_t3_1_2_1.o OFFSET_ccsdt_t3_1_2_1.o ccsdt_t3_1_2_2.o ccsdt_t3_1_2_2_1.o OFFSET_ccsdt_t3_1_2_2_1.o ccsdt_t3_1_2_2_2.o ccsdt_t3_1_2_3.o ccsdt_t3_1_3.o ccsdt_t3_1_3_1.o OFFSET_ccsdt_t3_1_3_1.o ccsdt_t3_1_3_2.o ccsdt_t3_1_4.o ccsdt_t3_1_4_1.o OFFSET_ccsdt_t3_1_4_1.o ccsdt_t3_1_4_2.o ccsdt_t3_1_5.o ccsdt_t3_1_5_1.o OFFSET_ccsdt_t3_1_5_1.o ccsdt_t3_1_5_2.o ccsdt_t3_1_6.o ccsdt_t3_1_7.o ccsdt_t3_2.o ccsdt_t3_2_1.o OFFSET_ccsdt_t3_2_1.o ccsdt_t3_2_2.o ccsdt_t3_2_3.o ccsdt_t3_2_3_1.o OFFSET_ccsdt_t3_2_3_1.o ccsdt_t3_2_3_2.o ccsdt_t3_2_4.o ccsdt_t3_2_5.o ccsdt_t3_3.o ccsdt_t3_3_1.o OFFSET_ccsdt_t3_3_1.o ccsdt_t3_3_2.o ccsdt_t3_3_2_1.o OFFSET_ccsdt_t3_3_2_1.o ccsdt_t3_3_2_2.o ccsdt_t3_3_3.o ccsdt_t3_3_4.o ccsdt_t3_4.o ccsdt_t3_4_1.o OFFSET_ccsdt_t3_4_1.o ccsdt_t3_4_2.o ccsdt_t3_4_3.o ccsdt_t3_5.o ccsdt_t3_5_1.o OFFSET_ccsdt_t3_5_1.o ccsdt_t3_5_2.o ccsdt_t3_5_2_1.o OFFSET_ccsdt_t3_5_2_1.o ccsdt_t3_5_2_2.o ccsdt_t3_5_3.o ccsdt_t3_6.o ccsdt_t3_6_1.o OFFSET_ccsdt_t3_6_1.o ccsdt_t3_6_2.o ccsdt_t3_6_3.o ccsdt_t3_7.o ccsdt_t3_8.o ccsdt_t3_8_1.o OFFSET_ccsdt_t3_8_1.o ccsdt_t3_8_1_1.o OFFSET_ccsdt_t3_8_1_1.o ccsdt_t3_8_1_2.o ccsdt_t3_8_1_2_1.o OFFSET_ccsdt_t3_8_1_2_1.o ccsdt_t3_8_1_2_2.o ccsdt_t3_8_1_3.o ccsdt_t3_8_1_4.o ccsdt_t3_8_2.o ccsdt_t3_8_2_1.o OFFSET_ccsdt_t3_8_2_1.o ccsdt_t3_8_2_2.o ccsdt_t3_8_3.o ccsdt_t3_8_3_1.o OFFSET_ccsdt_t3_8_3_1.o ccsdt_t3_8_3_2.o ccsdt_t3_8_4.o ccsdt_t3_8_5.o ccsdt_t3_8_5_1.o OFFSET_ccsdt_t3_8_5_1.o ccsdt_t3_9.o ccsdt_t3_9_1.o OFFSET_ccsdt_t3_9_1.o ccsdt_t3a_1.o ccsdt_t3a_1_1.o OFFSET_ccsdt_t3a_1_1.o ccsdt_t3a_1_2.o ccsdt_t3a_1_2_1.o OFFSET_ccsdt_t3a_1_2_1.o ccsdt_t3a_1_2_2.o ccsdt_t3a_1_2_2_1.o OFFSET_ccsdt_t3a_1_2_2_1.o ccsdt_t3a_1_2_2_2.o ccsdt_t3a_1_2_3.o ccsdt_t3a_1_3.o ccsdt_t3a_1_3_1.o OFFSET_ccsdt_t3a_1_3_1.o ccsdt_t3a_1_3_2.o ccsdt_t3a_1_4.o ccsdt_t3a_1_4_1.o OFFSET_ccsdt_t3a_1_4_1.o ccsdt_t3a_1_4_2.o ccsdt_t3a_1_5.o ccsdt_t3a_1_5_1.o OFFSET_ccsdt_t3a_1_5_1.o ccsdt_t3a_1_5_2.o ccsdt_t3a_1_6.o ccsdt_t3a_1_7.o ccsdt_t3a_2.o ccsdt_t3a_2_1.o OFFSET_ccsdt_t3a_2_1.o ccsdt_t3a_2_2.o ccsdt_t3a_2_3.o ccsdt_t3a_2_3_1.o OFFSET_ccsdt_t3a_2_3_1.o ccsdt_t3a_2_3_2.o ccsdt_t3a_2_4.o ccsdt_t3a_2_5.o ccsdt_t3a_3.o ccsdt_t3a_3_1.o OFFSET_ccsdt_t3a_3_1.o ccsdt_t3a_3_2.o ccsdt_t3a_3_2_1.o OFFSET_ccsdt_t3a_3_2_1.o ccsdt_t3a_3_2_2.o ccsdt_t3a_3_3.o ccsdt_t3a_3_4.o ccsdt_t3a_4.o ccsdt_t3a_4_1.o OFFSET_ccsdt_t3a_4_1.o ccsdt_t3a_4_2.o ccsdt_t3a_4_3.o ccsdt_t3a_5.o ccsdt_t3a_5_1.o OFFSET_ccsdt_t3a_5_1.o ccsdt_t3a_5_2.o ccsdt_t3a_5_2_1.o OFFSET_ccsdt_t3a_5_2_1.o ccsdt_t3a_5_2_2.o ccsdt_t3a_5_3.o ccsdt_t3a_6.o ccsdt_t3a_6_1.o OFFSET_ccsdt_t3a_6_1.o ccsdt_t3a_6_2.o ccsdt_t3a_6_3.o ccsdt_t3a_7.o ccsdt_t3a_8.o ccsdt_t3a_8_1.o OFFSET_ccsdt_t3a_8_1.o ccsdt_t3a_8_1_1.o OFFSET_ccsdt_t3a_8_1_1.o ccsdt_t3a_8_1_2.o ccsdt_t3a_8_1_2_1.o OFFSET_ccsdt_t3a_8_1_2_1.o ccsdt_t3a_8_1_2_2.o ccsdt_t3a_8_1_3.o ccsdt_t3a_8_1_4.o ccsdt_t3a_8_2.o ccsdt_t3a_8_2_1.o OFFSET_ccsdt_t3a_8_2_1.o ccsdt_t3a_8_2_2.o ccsdt_t3a_8_3.o ccsdt_t3a_8_3_1.o OFFSET_ccsdt_t3a_8_3_1.o ccsdt_t3a_8_3_2.o ccsdt_t3a_8_4.o ccsdt_t3a_8_5.o ccsdt_t3a_8_5_1.o OFFSET_ccsdt_t3a_8_5_1.o ccsdt_t3a_9.o ccsdt_t3a_9_1.o OFFSET_ccsdt_t3a_9_1.o acolo.o acolo_o.o acolo_o_1p.o acolo_o_2p.o acolo_1p_2h.o acolo_2h.o acolo_1h.o acolo_1p_1h.o acolo_2p_1h.o acolo_1p.o acolo_1a_2h.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ fi ; \ fi ; Making clean in ccsdt_lambda rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ] ; then \ echo ccsdt_lambda3.o ccsdt_density1.o ccsdt_lambda1.o ccsdt_lambda1_1.o ccsdt_lambda1_2.o ccsdt_lambda1_2_1.o OFFSET_ccsdt_lambda1_2_1.o ccsdt_lambda1_2_2.o ccsdt_lambda1_2_2_1.o OFFSET_ccsdt_lambda1_2_2_1.o ccsdt_lambda1_2_2_2.o ccsdt_lambda1_2_3.o ccsdt_lambda1_2_4.o ccsdt_lambda1_3.o ccsdt_lambda1_3_1.o OFFSET_ccsdt_lambda1_3_1.o ccsdt_lambda1_3_2.o ccsdt_lambda1_3_3.o ccsdt_lambda1_3_3_1.o OFFSET_ccsdt_lambda1_3_3_1.o ccsdt_lambda1_4.o ccsdt_lambda1_5.o ccsdt_lambda1_5_1.o OFFSET_ccsdt_lambda1_5_1.o ccsdt_lambda1_5_2.o ccsdt_lambda1_5_2_1.o OFFSET_ccsdt_lambda1_5_2_1.o ccsdt_lambda1_5_2_2.o ccsdt_lambda1_5_2_2_1.o OFFSET_ccsdt_lambda1_5_2_2_1.o ccsdt_lambda1_5_2_2_2.o ccsdt_lambda1_5_2_3.o ccsdt_lambda1_5_2_4.o ccsdt_lambda1_5_3.o ccsdt_lambda1_5_3_1.o OFFSET_ccsdt_lambda1_5_3_1.o ccsdt_lambda1_5_3_2.o ccsdt_lambda1_5_4.o ccsdt_lambda1_5_5.o ccsdt_lambda1_5_5_1.o OFFSET_ccsdt_lambda1_5_5_1.o ccsdt_lambda1_5_5_2.o ccsdt_lambda1_5_6.o ccsdt_lambda1_5_6_1.o OFFSET_ccsdt_lambda1_5_6_1.o ccsdt_lambda1_5_6_2.o ccsdt_lambda1_5_7.o ccsdt_lambda1_5_8.o ccsdt_lambda1_6.o ccsdt_lambda1_6_1.o OFFSET_ccsdt_lambda1_6_1.o ccsdt_lambda1_6_2.o ccsdt_lambda1_6_2_1.o OFFSET_ccsdt_lambda1_6_2_1.o ccsdt_lambda1_6_2_2.o ccsdt_lambda1_6_2_2_1.o OFFSET_ccsdt_lambda1_6_2_2_1.o ccsdt_lambda1_6_2_2_2.o ccsdt_lambda1_6_2_3.o ccsdt_lambda1_6_3.o ccsdt_lambda1_6_3_1.o OFFSET_ccsdt_lambda1_6_3_1.o ccsdt_lambda1_6_3_2.o ccsdt_lambda1_6_4.o ccsdt_lambda1_6_4_1.o OFFSET_ccsdt_lambda1_6_4_1.o ccsdt_lambda1_6_4_2.o ccsdt_lambda1_6_5.o ccsdt_lambda1_6_5_1.o OFFSET_ccsdt_lambda1_6_5_1.o ccsdt_lambda1_6_5_2.o ccsdt_lambda1_6_6.o ccsdt_lambda1_6_7.o ccsdt_lambda1_7.o ccsdt_lambda1_7_1.o OFFSET_ccsdt_lambda1_7_1.o ccsdt_lambda1_7_2.o ccsdt_lambda1_8.o ccsdt_lambda1_8_1.o OFFSET_ccsdt_lambda1_8_1.o ccsdt_lambda1_8_2.o ccsdt_lambda1_8_2_1.o OFFSET_ccsdt_lambda1_8_2_1.o ccsdt_lambda1_8_2_2.o ccsdt_lambda1_8_2_2_1.o OFFSET_ccsdt_lambda1_8_2_2_1.o ccsdt_lambda1_8_2_2_2.o ccsdt_lambda1_8_2_2_2_1.o OFFSET_ccsdt_lambda1_8_2_2_2_1.o ccsdt_lambda1_8_2_2_2_2.o ccsdt_lambda1_8_2_2_3.o ccsdt_lambda1_8_2_3.o ccsdt_lambda1_8_2_3_1.o OFFSET_ccsdt_lambda1_8_2_3_1.o ccsdt_lambda1_8_2_3_2.o ccsdt_lambda1_8_2_4.o ccsdt_lambda1_8_2_5.o ccsdt_lambda1_8_2_5_1.o OFFSET_ccsdt_lambda1_8_2_5_1.o ccsdt_lambda1_8_3.o ccsdt_lambda1_8_3_1.o OFFSET_ccsdt_lambda1_8_3_1.o ccsdt_lambda1_8_3_2.o ccsdt_lambda1_8_4.o ccsdt_lambda1_8_4_1.o OFFSET_ccsdt_lambda1_8_4_1.o ccsdt_lambda1_8_4_2.o ccsdt_lambda1_8_4_2_1.o OFFSET_ccsdt_lambda1_8_4_2_1.o ccsdt_lambda1_8_5.o ccsdt_lambda1_8_5_1.o OFFSET_ccsdt_lambda1_8_5_1.o ccsdt_lambda1_8_5_2.o ccsdt_lambda1_8_5_2_1.o OFFSET_ccsdt_lambda1_8_5_2_1.o ccsdt_lambda1_8_6.o ccsdt_lambda1_8_6_1.o OFFSET_ccsdt_lambda1_8_6_1.o ccsdt_lambda1_8_6_2.o ccsdt_lambda1_8_6_2_1.o OFFSET_ccsdt_lambda1_8_6_2_1.o ccsdt_lambda1_8_6_2_2.o ccsdt_lambda1_8_6_3.o ccsdt_lambda1_8_7.o ccsdt_lambda1_8_7_1.o OFFSET_ccsdt_lambda1_8_7_1.o ccsdt_lambda1_8_7_2.o ccsdt_lambda1_8_7_3.o ccsdt_lambda1_8_8.o ccsdt_lambda1_8_9.o ccsdt_lambda1_8_9_1.o OFFSET_ccsdt_lambda1_8_9_1.o ccsdt_lambda1_8_9_2.o ccsdt_lambda1_8_10.o ccsdt_lambda1_8_10_1.o OFFSET_ccsdt_lambda1_8_10_1.o ccsdt_lambda1_8_10_2.o ccsdt_lambda1_8_11.o ccsdt_lambda1_8_12.o ccsdt_lambda1_8_12_1.o OFFSET_ccsdt_lambda1_8_12_1.o ccsdt_lambda1_8_12_2.o ccsdt_lambda1_8_12_3.o ccsdt_lambda1_8_13.o ccsdt_lambda1_8_13_1.o OFFSET_ccsdt_lambda1_8_13_1.o ccsdt_lambda1_8_13_2.o ccsdt_lambda1_8_13_3.o ccsdt_lambda1_8_14.o ccsdt_lambda1_8_14_1.o OFFSET_ccsdt_lambda1_8_14_1.o ccsdt_lambda1_8_14_2.o ccsdt_lambda1_9.o ccsdt_lambda1_9_1.o OFFSET_ccsdt_lambda1_9_1.o ccsdt_lambda1_9_2.o ccsdt_lambda1_9_3.o ccsdt_lambda1_9_4.o ccsdt_lambda1_9_4_1.o OFFSET_ccsdt_lambda1_9_4_1.o ccsdt_lambda1_9_4_2.o ccsdt_lambda1_9_4_3.o ccsdt_lambda1_9_5.o ccsdt_lambda1_9_5_1.o OFFSET_ccsdt_lambda1_9_5_1.o ccsdt_lambda1_9_5_2.o ccsdt_lambda1_9_5_2_1.o OFFSET_ccsdt_lambda1_9_5_2_1.o ccsdt_lambda1_9_5_2_2.o ccsdt_lambda1_9_6.o ccsdt_lambda1_9_6_1.o OFFSET_ccsdt_lambda1_9_6_1.o ccsdt_lambda1_10.o ccsdt_lambda1_10_1.o OFFSET_ccsdt_lambda1_10_1.o ccsdt_lambda1_10_2.o ccsdt_lambda1_10_3.o ccsdt_lambda1_11.o ccsdt_lambda1_11_1.o OFFSET_ccsdt_lambda1_11_1.o ccsdt_lambda1_11_2.o ccsdt_lambda1_11_3.o ccsdt_lambda1_12.o ccsdt_lambda1_12_1.o OFFSET_ccsdt_lambda1_12_1.o ccsdt_lambda1_12_2.o ccsdt_lambda1_12_3.o ccsdt_lambda1_13.o ccsdt_lambda1_13_1.o OFFSET_ccsdt_lambda1_13_1.o ccsdt_lambda1_13_2.o ccsdt_lambda1_14.o ccsdt_lambda1_14_1.o OFFSET_ccsdt_lambda1_14_1.o ccsdt_lambda1_14_2.o ccsdt_lambda1_14_3.o ccsdt_lambda1_14_3_1.o OFFSET_ccsdt_lambda1_14_3_1.o ccsdt_lambda1_14_3_2.o ccsdt_lambda1_14_3_3.o ccsdt_lambda1_14_3_3_1.o OFFSET_ccsdt_lambda1_14_3_3_1.o ccsdt_lambda1_14_3_3_2.o ccsdt_lambda1_14_4.o ccsdt_lambda1_14_4_1.o OFFSET_ccsdt_lambda1_14_4_1.o ccsdt_lambda1_14_5.o ccsdt_lambda1_14_5_1.o OFFSET_ccsdt_lambda1_14_5_1.o ccsdt_lambda1_14_5_2.o ccsdt_lambda1_14_6.o ccsdt_lambda1_14_6_1.o OFFSET_ccsdt_lambda1_14_6_1.o ccsdt_lambda1_14_7.o ccsdt_lambda1_14_7_1.o OFFSET_ccsdt_lambda1_14_7_1.o ccsdt_lambda1_14_8.o ccsdt_lambda1_14_8_1.o OFFSET_ccsdt_lambda1_14_8_1.o ccsdt_lambda1_14_8_1_1.o OFFSET_ccsdt_lambda1_14_8_1_1.o ccsdt_lambda1_14_8_1_2.o ccsdt_lambda1_14_9.o ccsdt_lambda1_14_9_1.o OFFSET_ccsdt_lambda1_14_9_1.o ccsdt_lambda1_14_9_1_1.o OFFSET_ccsdt_lambda1_14_9_1_1.o ccsdt_lambda1_15.o ccsdt_lambda1_15_1.o OFFSET_ccsdt_lambda1_15_1.o ccsdt_lambda1_15_2.o ccsdt_lambda1_15_3.o ccsdt_lambda1_15_3_1.o OFFSET_ccsdt_lambda1_15_3_1.o ccsdt_lambda1_15_4.o ccsdt_lambda1_15_4_1.o OFFSET_ccsdt_lambda1_15_4_1.o ccsdt_lambda1_16.o ccsdt_lambda1_16_1.o OFFSET_ccsdt_lambda1_16_1.o ccsdt_lambda1_16_2.o ccsdt_lambda1_16_3.o ccsdt_lambda1_16_3_1.o OFFSET_ccsdt_lambda1_16_3_1.o ccsdt_lambda1_16_3_2.o ccsdt_lambda1_16_4.o ccsdt_lambda1_16_4_1.o OFFSET_ccsdt_lambda1_16_4_1.o ccsdt_lambda1_17.o ccsdt_lambda1_17_1.o OFFSET_ccsdt_lambda1_17_1.o ccsdt_lambda1_18.o ccsdt_lambda1_18_1.o OFFSET_ccsdt_lambda1_18_1.o ccsdt_lambda1_18_1_1.o OFFSET_ccsdt_lambda1_18_1_1.o ccsdt_lambda1_18_1_2.o ccsdt_lambda1_18_1_3.o ccsdt_lambda1_18_1_4.o ccsdt_lambda1_18_1_4_1.o OFFSET_ccsdt_lambda1_18_1_4_1.o ccsdt_lambda1_18_1_4_2.o ccsdt_lambda1_18_2.o ccsdt_lambda1_18_2_1.o OFFSET_ccsdt_lambda1_18_2_1.o ccsdt_lambda1_18_2_2.o ccsdt_lambda1_18_3.o ccsdt_lambda1_18_3_1.o OFFSET_ccsdt_lambda1_18_3_1.o ccsdt_lambda1_18_3_2.o ccsdt_lambda1_18_4.o ccsdt_lambda1_18_5.o ccsdt_lambda1_18_5_1.o OFFSET_ccsdt_lambda1_18_5_1.o ccsdt_lambda1_18_6.o ccsdt_lambda1_18_6_1.o OFFSET_ccsdt_lambda1_18_6_1.o ccsdt_lambda1_18_6_1_1.o OFFSET_ccsdt_lambda1_18_6_1_1.o ccsdt_lambda1_19.o ccsdt_lambda1_19_1.o OFFSET_ccsdt_lambda1_19_1.o ccsdt_lambda1_20.o ccsdt_lambda1_20_1.o OFFSET_ccsdt_lambda1_20_1.o ccsdt_lambda1_20_1_1.o OFFSET_ccsdt_lambda1_20_1_1.o ccsdt_lambda1_21.o ccsdt_lambda1_21_1.o OFFSET_ccsdt_lambda1_21_1.o ccsdt_lambda1_21_1_1.o OFFSET_ccsdt_lambda1_21_1_1.o ccsdt_lambda1_21_1_1_1.o OFFSET_ccsdt_lambda1_21_1_1_1.o ccsdt_lambda1_21_1_1_2.o ccsdt_lambda1_21_2.o ccsdt_lambda1_21_2_1.o OFFSET_ccsdt_lambda1_21_2_1.o ccsdt_lambda1_21_2_1_1.o OFFSET_ccsdt_lambda1_21_2_1_1.o ccsdt_lambda2.o ccsdt_lambda2_1.o ccsdt_lambda2_2.o ccsdt_lambda2_2_1.o OFFSET_ccsdt_lambda2_2_1.o ccsdt_lambda2_2_2.o ccsdt_lambda2_3.o ccsdt_lambda2_3_1.o OFFSET_ccsdt_lambda2_3_1.o ccsdt_lambda2_3_2.o ccsdt_lambda2_4.o ccsdt_lambda2_5.o ccsdt_lambda2_5_1.o OFFSET_ccsdt_lambda2_5_1.o ccsdt_lambda2_5_2.o ccsdt_lambda2_5_2_1.o OFFSET_ccsdt_lambda2_5_2_1.o ccsdt_lambda2_5_2_2.o ccsdt_lambda2_5_3.o ccsdt_lambda2_5_4.o ccsdt_lambda2_6.o ccsdt_lambda2_6_1.o OFFSET_ccsdt_lambda2_6_1.o ccsdt_lambda2_6_2.o ccsdt_lambda2_6_3.o ccsdt_lambda2_6_4.o ccsdt_lambda2_6_4_1.o OFFSET_ccsdt_lambda2_6_4_1.o ccsdt_lambda2_7.o ccsdt_lambda2_7_1.o OFFSET_ccsdt_lambda2_7_1.o ccsdt_lambda2_7_2.o ccsdt_lambda2_7_2_1.o OFFSET_ccsdt_lambda2_7_2_1.o ccsdt_lambda2_7_2_2.o ccsdt_lambda2_7_3.o ccsdt_lambda2_8.o ccsdt_lambda2_8_1.o OFFSET_ccsdt_lambda2_8_1.o ccsdt_lambda2_8_2.o ccsdt_lambda2_8_3.o ccsdt_lambda2_9.o ccsdt_lambda2_10.o ccsdt_lambda2_10_1.o OFFSET_ccsdt_lambda2_10_1.o ccsdt_lambda2_10_2.o ccsdt_lambda2_10_2_1.o OFFSET_ccsdt_lambda2_10_2_1.o ccsdt_lambda2_10_2_2.o ccsdt_lambda2_10_2_2_1.o OFFSET_ccsdt_lambda2_10_2_2_1.o ccsdt_lambda2_10_2_2_2.o ccsdt_lambda2_10_2_3.o ccsdt_lambda2_10_2_4.o ccsdt_lambda2_10_3.o ccsdt_lambda2_10_3_1.o OFFSET_ccsdt_lambda2_10_3_1.o ccsdt_lambda2_10_3_2.o ccsdt_lambda2_10_3_3.o ccsdt_lambda2_10_4.o ccsdt_lambda2_10_5.o ccsdt_lambda2_10_5_1.o OFFSET_ccsdt_lambda2_10_5_1.o ccsdt_lambda2_10_5_2.o ccsdt_lambda2_10_6.o ccsdt_lambda2_10_7.o ccsdt_lambda2_10_8.o ccsdt_lambda2_11.o ccsdt_lambda2_11_1.o OFFSET_ccsdt_lambda2_11_1.o ccsdt_lambda2_11_2.o ccsdt_lambda2_11_2_1.o OFFSET_ccsdt_lambda2_11_2_1.o ccsdt_lambda2_11_2_2.o ccsdt_lambda2_11_2_2_1.o OFFSET_ccsdt_lambda2_11_2_2_1.o ccsdt_lambda2_11_2_2_2.o ccsdt_lambda2_11_2_3.o ccsdt_lambda2_11_3.o ccsdt_lambda2_11_3_1.o OFFSET_ccsdt_lambda2_11_3_1.o ccsdt_lambda2_11_3_2.o ccsdt_lambda2_11_4.o ccsdt_lambda2_11_4_1.o OFFSET_ccsdt_lambda2_11_4_1.o ccsdt_lambda2_11_4_2.o ccsdt_lambda2_11_5.o ccsdt_lambda2_11_5_1.o OFFSET_ccsdt_lambda2_11_5_1.o ccsdt_lambda2_11_5_2.o ccsdt_lambda2_11_6.o ccsdt_lambda2_11_7.o ccsdt_lambda2_12.o ccsdt_lambda2_12_1.o OFFSET_ccsdt_lambda2_12_1.o ccsdt_lambda2_12_2.o ccsdt_lambda2_12_3.o ccsdt_lambda2_12_3_1.o OFFSET_ccsdt_lambda2_12_3_1.o ccsdt_lambda2_12_3_2.o ccsdt_lambda2_12_4.o ccsdt_lambda2_12_5.o ccsdt_lambda2_12_6.o ccsdt_lambda2_12_6_1.o OFFSET_ccsdt_lambda2_12_6_1.o ccsdt_lambda2_12_7.o ccsdt_lambda2_12_7_1.o OFFSET_ccsdt_lambda2_12_7_1.o ccsdt_lambda2_13.o ccsdt_lambda2_13_1.o OFFSET_ccsdt_lambda2_13_1.o ccsdt_lambda2_13_2.o ccsdt_lambda2_13_3.o ccsdt_lambda2_14.o ccsdt_lambda2_14_1.o OFFSET_ccsdt_lambda2_14_1.o ccsdt_lambda2_14_2.o ccsdt_lambda2_15.o ccsdt_lambda2_15_1.o OFFSET_ccsdt_lambda2_15_1.o ccsdt_lambda2_15_2.o ccsdt_lambda2_16.o ccsdt_lambda2_16_1.o OFFSET_ccsdt_lambda2_16_1.o ccsdt_lambda2_16_2.o ccsdt_lambda2_17.o ccsdt_lambda2_17_1.o OFFSET_ccsdt_lambda2_17_1.o ccsdt_lambda2_18.o ccsdt_lambda2_18_1.o OFFSET_ccsdt_lambda2_18_1.o ccsdt_lambda2_18_2.o ccsdt_lambda2_19.o ccsdt_lambda2_19_1.o OFFSET_ccsdt_lambda2_19_1.o ccsdt_lambda2_19_2.o ccsdt_lambda2_19_3.o ccsdt_lambda2_19_3_1.o OFFSET_ccsdt_lambda2_19_3_1.o ccsdt_lambda2_19_4.o ccsdt_lambda2_19_4_1.o OFFSET_ccsdt_lambda2_19_4_1.o ccsdt_lambda2_20.o ccsdt_lambda2_20_1.o OFFSET_ccsdt_lambda2_20_1.o ccsdt_lambda2_21.o ccsdt_lambda2_21_1.o OFFSET_ccsdt_lambda2_21_1.o ccsdt_lambda2_22.o ccsdt_lambda2_22_1.o OFFSET_ccsdt_lambda2_22_1.o ccsdt_lambda2_23.o ccsdt_lambda2_23_1.o OFFSET_ccsdt_lambda2_23_1.o ccsdt_lambda2_23_2.o ccsdt_lambda2_23_2_1.o OFFSET_ccsdt_lambda2_23_2_1.o ccsdt_lambda2_23_2_2.o ccsdt_lambda2_23_3.o ccsdt_lambda2_23_3_1.o OFFSET_ccsdt_lambda2_23_3_1.o ccsdt_lambda2_24.o ccsdt_lambda2_24_1.o OFFSET_ccsdt_lambda2_24_1.o ccsdt_lambda2_24_1_1.o OFFSET_ccsdt_lambda2_24_1_1.o ccsdt_lambda2_25.o ccsdt_lambda2_25_1.o OFFSET_ccsdt_lambda2_25_1.o ccsdt_lambda2_25_1_1.o OFFSET_ccsdt_lambda2_25_1_1.o ccsdt_lambda2_26.o ccsdt_lambda2_26_1.o OFFSET_ccsdt_lambda2_26_1.o ccsdt_lambda2_26_1_1.o OFFSET_ccsdt_lambda2_26_1_1.o ccsdt_lambda2_26_2.o ccsdt_lambda2_26_2_1.o OFFSET_ccsdt_lambda2_26_2_1.o ccsdt_lambda2_26_2_1_1.o OFFSET_ccsdt_lambda2_26_2_1_1.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ fi ; \ fi ; Making clean in eomccsdt rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ] ; then \ echo eomccsdt_x1.o eomccsdt_x2.o eomccsdt_y3.o eomccsdt_density1.o eomccsdt_denominator.o eomccsdt_x1a.o eomccsdt_x2a.o eomccsdt_density1_1_1.o eomccsdt_density1_1_2.o eomccsdt_density1_1_3.o eomccsdt_density1_1.o eomccsdt_density1_2_1.o eomccsdt_density1_2_2_1.o eomccsdt_density1_2_2.o eomccsdt_density1_2.o eomccsdt_density1_3_1.o eomccsdt_density1_3_2.o eomccsdt_density1_3_3.o eomccsdt_density1_3_4_1.o eomccsdt_density1_3_4_2.o eomccsdt_density1_3_4_3.o eomccsdt_density1_3_4.o eomccsdt_density1_3_5_1.o eomccsdt_density1_3_5_2.o eomccsdt_density1_3_5.o eomccsdt_density1_3_6_1.o eomccsdt_density1_3_6.o eomccsdt_density1_3.o eomccsdt_density1_4_1.o eomccsdt_density1_4_2_1.o eomccsdt_density1_4_2.o eomccsdt_density1_4.o eomccsdt_density1_5_10_1.o eomccsdt_density1_5_10_2_1.o eomccsdt_density1_5_10_2_2_1.o eomccsdt_density1_5_10_2_2_2.o eomccsdt_density1_5_10_2_2.o eomccsdt_density1_5_10_2.o eomccsdt_density1_5_10_3_1.o eomccsdt_density1_5_10_3.o eomccsdt_density1_5_10.o eomccsdt_density1_5_11_1.o eomccsdt_density1_5_11.o eomccsdt_density1_5_12_1.o eomccsdt_density1_5_12.o eomccsdt_density1_5_13_1_1.o eomccsdt_density1_5_13_1.o eomccsdt_density1_5_13.o eomccsdt_density1_5_1.o eomccsdt_density1_5_2.o eomccsdt_density1_5_3_1.o eomccsdt_density1_5_3_2.o eomccsdt_density1_5_3_3.o eomccsdt_density1_5_3_4_1.o eomccsdt_density1_5_3_4_2.o eomccsdt_density1_5_3_4_3.o eomccsdt_density1_5_3_4.o eomccsdt_density1_5_3_5_1.o eomccsdt_density1_5_3_5_2.o eomccsdt_density1_5_3_5.o eomccsdt_density1_5_3_6_1.o eomccsdt_density1_5_3_6.o eomccsdt_density1_5_3.o eomccsdt_density1_5_4_1.o eomccsdt_density1_5_4_2.o eomccsdt_density1_5_4_3.o eomccsdt_density1_5_4.o eomccsdt_density1_5_5_1.o eomccsdt_density1_5_5_2.o eomccsdt_density1_5_5_3.o eomccsdt_density1_5_5.o eomccsdt_density1_5_6_1.o eomccsdt_density1_5_6_2.o eomccsdt_density1_5_6.o eomccsdt_density1_5_7_1.o eomccsdt_density1_5_7.o eomccsdt_density1_5_8_1.o eomccsdt_density1_5_8_2.o eomccsdt_density1_5_8_3.o eomccsdt_density1_5_8.o eomccsdt_density1_5_9_1.o eomccsdt_density1_5_9_2.o eomccsdt_density1_5_9.o eomccsdt_density1_5.o eomccsdt_density1_6_1.o eomccsdt_density1_6_2.o eomccsdt_density1_6_3_1.o eomccsdt_density1_6_3_2.o eomccsdt_density1_6_3.o eomccsdt_density1_6_4_1.o eomccsdt_density1_6_4_2.o eomccsdt_density1_6_4.o eomccsdt_density1_6_5_1.o eomccsdt_density1_6_5.o eomccsdt_density1_6.o eomccsdt_x2a_all12.o eomccsdt_x2a_all15.o eomccsdt_x2a_all18.o eomccsdt_x2a_all3.o eomccsdt_x2a_all6.o eomccsdt_x2a_all9.o eomccsdt_x2_all12.o eomccsdt_x2_all15.o eomccsdt_x2_all18.o eomccsdt_x2_all3.o eomccsdt_x2_all6.o eomccsdt_x2_all9.o eomccsdt_x3a_all12.o eomccsdt_x3a_all15.o eomccsdt_x3a_all17.o eomccsdt_x3a_all3.o eomccsdt_x3a_all6.o eomccsdt_x3a_all9.o eomccsdt_x3a.o eomccsdt_x3_all12.o eomccsdt_x3_all15.o eomccsdt_x3_all17.o eomccsdt_x3_all3.o eomccsdt_x3_all6.o eomccsdt_x3_all9.o eomccsdt_x3.o eomccsdt_y1_all12.o eomccsdt_y1_all15.o eomccsdt_y1_all18.o eomccsdt_y1_all20.o eomccsdt_y1_all3.o eomccsdt_y1_all6.o eomccsdt_y1_all9.o eomccsdt_y1.o eomccsdt_y2_all12.o eomccsdt_y2_all15.o eomccsdt_y2_all18.o eomccsdt_y2_all21.o eomccsdt_y2_all24.o eomccsdt_y2_all25.o eomccsdt_y2_all3.o eomccsdt_y2_all6.o eomccsdt_y2_all9.o eomccsdt_y2.o OFFSET_eomccsdt_1.o OFFSET_eomccsdt_2.o OFFSET_eomccsdt_3.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ fi ; \ fi ; Making clean in ccsd_alpha rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ] ; then \ echo alpha_1_1_1.o alpha_1_1_2.o alpha_1_1_3_1.o alpha_1_1_3_2.o alpha_1_1_3.o alpha_1_1_4_1.o alpha_1_1_4_2.o alpha_1_1_4.o alpha_1_1_5_1.o alpha_1_1_5.o alpha_1_1_6_1.o alpha_1_1_6.o alpha_1_1.o alpha_1_2_1.o alpha_1_2_2.o alpha_1_2.o alpha_1_3_1.o alpha_1_3.o alpha_1_4_1.o alpha_1_4.o alpha_1.o alpha_2_1_1.o alpha_2_1.o alpha_2_2_1_1.o alpha_2_2_1_2.o alpha_2_2_1.o alpha_2_2_2_1.o alpha_2_2_2_2.o alpha_2_2_2.o alpha_2_2_3_1.o alpha_2_2_3.o alpha_2_2_4_1.o alpha_2_2_4.o alpha_2_2.o alpha_2_3_1_1.o alpha_2_3_1_2.o alpha_2_3_1_3_1.o alpha_2_3_1_3.o alpha_2_3_1_4_1.o alpha_2_3_1_4.o alpha_2_3_1.o alpha_2_3_2_1.o alpha_2_3_2_2.o alpha_2_3_2_3_1.o alpha_2_3_2_3.o alpha_2_3_2_4_1.o alpha_2_3_2_4.o alpha_2_3_2.o alpha_2_3_3_1.o alpha_2_3_3.o alpha_2_3_4_1.o alpha_2_3_4.o alpha_2_3_5_1.o alpha_2_3_5.o alpha_2_3_6_1.o alpha_2_3_6.o alpha_2_3_7_1.o alpha_2_3_7.o alpha_2_3_8_1.o alpha_2_3_8.o alpha_2_3_9_1_1.o alpha_2_3_9_1.o alpha_2_3_9_2_1.o alpha_2_3_9_2.o alpha_2_3_9.o alpha_2_3.o alpha_2_4_1_1.o alpha_2_4_1.o alpha_2_4.o alpha_2_5_10_1_1.o alpha_2_5_10_1.o alpha_2_5_10_2_1.o alpha_2_5_10_2.o alpha_2_5_10_3_1.o alpha_2_5_10_3.o alpha_2_5_10_4_1.o alpha_2_5_10_4.o alpha_2_5_10_5_1.o alpha_2_5_10_5.o alpha_2_5_10_6_1.o alpha_2_5_10_6.o alpha_2_5_10_7_1.o alpha_2_5_10_7.o alpha_2_5_10_8_1_1.o alpha_2_5_10_8_1.o alpha_2_5_10_8.o alpha_2_5_10.o alpha_2_5_11_1_1.o alpha_2_5_11_1.o alpha_2_5_1_1.o alpha_2_5_11.o alpha_2_5_12_1_1.o alpha_2_5_12_1.o alpha_2_5_1_2.o alpha_2_5_12.o alpha_2_5_13_1_1.o alpha_2_5_1_3_1.o alpha_2_5_13_1.o alpha_2_5_13_2_1.o alpha_2_5_13_2.o alpha_2_5_1_3.o alpha_2_5_13.o alpha_2_5_14_1_1.o alpha_2_5_14_1.o alpha_2_5_14_2_1.o alpha_2_5_14_2.o alpha_2_5_14.o alpha_2_5_1.o alpha_2_5_2_1.o alpha_2_5_2.o alpha_2_5_3_1.o alpha_2_5_3_2.o alpha_2_5_3.o alpha_2_5_4_1.o alpha_2_5_4_2_1.o alpha_2_5_4_2.o alpha_2_5_4.o alpha_2_5_5_1.o alpha_2_5_5_2.o alpha_2_5_5.o alpha_2_5_6_1.o alpha_2_5_6.o alpha_2_5_7_1.o alpha_2_5_7.o alpha_2_5_8_1.o alpha_2_5_8.o alpha_2_5_9_1.o alpha_2_5_9.o alpha_2_5.o alpha_2_6_1_1.o alpha_2_6_1.o alpha_2_6.o alpha_2_7_1_1.o alpha_2_7_1_2_1.o alpha_2_7_1_2.o alpha_2_7_1.o alpha_2_7_2_1.o alpha_2_7_2.o alpha_2_7_3_1.o alpha_2_7_3.o alpha_2_7_4_1.o alpha_2_7_4_2_1.o alpha_2_7_4_2.o alpha_2_7_4.o alpha_2_7_5_1.o alpha_2_7_5.o alpha_2_7_6_1.o alpha_2_7_6.o alpha_2_7_7_1_1.o alpha_2_7_7_1.o alpha_2_7_7.o alpha_2_7.o alpha_2_8_1_1.o alpha_2_8_1.o alpha_2_8_2_1.o alpha_2_8_2.o alpha_2_8_3_1.o alpha_2_8_3.o alpha_2_8_4_1_1.o alpha_2_8_4_1_2_1.o alpha_2_8_4_1_2.o alpha_2_8_4_1.o alpha_2_8_4_2_1.o alpha_2_8_4_2.o alpha_2_8_4_3_1.o alpha_2_8_4_3_2_1.o alpha_2_8_4_3_2.o alpha_2_8_4_3.o alpha_2_8_4_4_1.o alpha_2_8_4_4.o alpha_2_8_4_5_1_1.o alpha_2_8_4_5_1.o alpha_2_8_4_5.o alpha_2_8_4.o alpha_2_8_5_1_1.o alpha_2_8_5_1.o alpha_2_8_5_2_1.o alpha_2_8_5_2.o alpha_2_8_5.o alpha_2_8_6_1_1.o alpha_2_8_6_1.o alpha_2_8_6_2_1.o alpha_2_8_6_2.o alpha_2_8_6_3_1.o alpha_2_8_6_3.o alpha_2_8_6_4_1.o alpha_2_8_6_4.o alpha_2_8_6.o alpha_2_8_7_1_1.o alpha_2_8_7_1.o alpha_2_8_7.o alpha_2_8_8_1_1.o alpha_2_8_8_1.o alpha_2_8_8.o alpha_2_8.o alpha_2.o dip_r_1_1.o dip_r_1_2.o dip_r_1.o dip_r_2.o dip_r.o offset_alpha_1_1_1.o offset_alpha_1_1_3_1.o offset_alpha_1_1_4_1.o offset_alpha_1_1_5_1.o offset_alpha_1_1_6_1.o offset_alpha_1_2_1.o offset_alpha_1_3_1.o offset_alpha_1_4_1.o offset_alpha_2_1_1.o offset_alpha_2_2_1_1.o offset_alpha_2_2_1.o offset_alpha_2_2_2_1.o offset_alpha_2_2_3_1.o offset_alpha_2_2_4_1.o offset_alpha_2_3_1_1.o offset_alpha_2_3_1_3_1.o offset_alpha_2_3_1_4_1.o offset_alpha_2_3_1.o offset_alpha_2_3_2_1.o offset_alpha_2_3_2_3_1.o offset_alpha_2_3_2_4_1.o offset_alpha_2_3_3_1.o offset_alpha_2_3_4_1.o offset_alpha_2_3_5_1.o offset_alpha_2_3_6_1.o offset_alpha_2_3_7_1.o offset_alpha_2_3_8_1.o offset_alpha_2_3_9_1_1.o offset_alpha_2_3_9_1.o offset_alpha_2_3_9_2_1.o offset_alpha_2_4_1_1.o offset_alpha_2_4_1.o offset_alpha_2_5_10_1_1.o offset_alpha_2_5_10_1.o offset_alpha_2_5_10_2_1.o offset_alpha_2_5_10_3_1.o offset_alpha_2_5_10_4_1.o offset_alpha_2_5_10_5_1.o offset_alpha_2_5_10_6_1.o offset_alpha_2_5_10_7_1.o offset_alpha_2_5_10_8_1_1.o offset_alpha_2_5_10_8_1.o offset_alpha_2_5_11_1_1.o offset_alpha_2_5_11_1.o offset_alpha_2_5_1_1.o offset_alpha_2_5_12_1_1.o offset_alpha_2_5_12_1.o offset_alpha_2_5_13_1_1.o offset_alpha_2_5_1_3_1.o offset_alpha_2_5_13_1.o offset_alpha_2_5_13_2_1.o offset_alpha_2_5_14_1_1.o offset_alpha_2_5_14_1.o offset_alpha_2_5_14_2_1.o offset_alpha_2_5_1.o offset_alpha_2_5_2_1.o offset_alpha_2_5_3_1.o offset_alpha_2_5_4_1.o offset_alpha_2_5_4_2_1.o offset_alpha_2_5_5_1.o offset_alpha_2_5_6_1.o offset_alpha_2_5_7_1.o offset_alpha_2_5_8_1.o offset_alpha_2_5_9_1.o offset_alpha_2_6_1_1.o offset_alpha_2_6_1.o offset_alpha_2_7_1_1.o offset_alpha_2_7_1_2_1.o offset_alpha_2_7_1.o offset_alpha_2_7_2_1.o offset_alpha_2_7_3_1.o offset_alpha_2_7_4_1.o offset_alpha_2_7_4_2_1.o offset_alpha_2_7_5_1.o offset_alpha_2_7_6_1.o offset_alpha_2_7_7_1_1.o offset_alpha_2_7_7_1.o offset_alpha_2_8_1_1.o offset_alpha_2_8_1.o offset_alpha_2_8_2_1.o offset_alpha_2_8_3_1.o offset_alpha_2_8_4_1_1.o offset_alpha_2_8_4_1_2_1.o offset_alpha_2_8_4_1.o offset_alpha_2_8_4_2_1.o offset_alpha_2_8_4_3_1.o offset_alpha_2_8_4_3_2_1.o offset_alpha_2_8_4_4_1.o offset_alpha_2_8_4_5_1_1.o offset_alpha_2_8_4_5_1.o offset_alpha_2_8_5_1_1.o offset_alpha_2_8_5_1.o offset_alpha_2_8_5_2_1.o offset_alpha_2_8_6_1_1.o offset_alpha_2_8_6_1.o offset_alpha_2_8_6_2_1.o offset_alpha_2_8_6_3_1.o offset_alpha_2_8_6_4_1.o offset_alpha_2_8_7_1_1.o offset_alpha_2_8_7_1.o offset_alpha_2_8_8_1_1.o offset_alpha_2_8_8_1.o offset_dip_r_1_1.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ fi ; \ fi ; Making clean in ccsd_beta rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ] ; then \ echo beta_1_all.o beta_2_all.o beta_3_all.o beta_4_all.o beta_all_offsets.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ fi ; \ fi ; Making clean in ccsd_yr rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ] ; then \ echo ccsd_y_o1.o ccsd_y_o2.o ccsd_yr1.o ccsd_yr2.o ccsd_y_tr1.o ccsd_y_tr2.o alpha_2_yr.o ccsd_lr_d1_hh.o ccsd_lr_d1_ph.o ccsd_lr_d1_hp.o ccsd_lr_d1_pp.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ fi ; \ fi ; Making clean in response rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ] ; then \ echo ccsd_o1.o ccsd_o2.o eomccsd_o1.o eomccsd_o2.o ccsdt_o1.o ccsdt_o2.o ccsdt_o3.o ccsdtq_o1.o ccsdtq_o2.o ccsdtq_o3.o ccsdtq_o4.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ fi ; \ fi ; Making clean in mrcc Making clean in include rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/ ] ; then \ echo | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/ ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/ | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/ ; \ fi ; \ fi ; Making clean in ccsd rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ] ; then \ echo mr_ccsd_e.o mr_ccsd_t1.o mr_ccsd_t2.o mr_ccsd_dcl.o T2_C2_1.o T2_C2.o T2_pg_C2_1.o T2_pg_C2.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ fi ; \ fi ; Making clean in ccsd_sub rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ] ; then \ echo ccsd_st1.o ccsd_st2.o ccsd_se.o ccsd_dcl_sub.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ fi ; \ fi ; Making clean in ccsd_t rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ] ; then \ echo tce_mrcc_q3vnt1.o tce_mrcc_q3vnt2.o tce_mrcc_q3fnt2.o tce_mrcc_ccsdpt.o tce_mrcc_ccsdpt_subg.o tce_mrcc_q3vnt1_subg.o tce_mrcc_q3fnt2_subg.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ fi ; \ fi ; Making clean in uss rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ] ; then \ echo tce_uss_offdiagonal_1.o tce_uss_offdiagonal_2.o tce_uss_offdiagonal_3.o tce_uss_offdiagonal_4.o ccsd_r3.o ccsd_r4.o tce_uss_aux.o tce_uss_T1_R1.o tce_uss_T2_R2.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ fi ; \ fi ; rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ] ; then \ echo tce_mrcc_input.o tce_mrcc_energy.o tce_mrcc_readref.o tce_mrcc_calcexcit.o tce_mrcc_sortint.o tce_mrcc_tile.o tce_mrcc_macpy.o tce_mrcc_fillindexarray.o tce_mrcc_uhf.o create_mr_evl_sorted.o pgcreatefile.o tce_mrcc_mo2e.o tce_mrcc_ao2e.o tce_subnxtask.o tce_mrcc_sublock.o eaf_mrcc.o tce_t3ac_offset.o tce_t4ac_offset.o tce_mrcc_refs_sym.o tce_mrcc_force_orben.o tce_mrcc_diis_init.o tce_mrcc_heff.o tce_mrcc_diis.o tce_mrcc_jacobi_t1.o tce_mrcc_jacobi_t2.o tce_mrcc_gacp.o tce_mrcc_daxfile.o tce_mrcc_diis_tidy.o tce_jacobi_sub_t1.o tce_jacobi_sub_t2.o tce_mrcc_c1.o tce_mrcc_c1_offset.o tce_mrcc_c2.o tce_mrcc_c2_offset.o tce_mrcc_mul_1.o tce_mrcc_mul_2.o tce_mrcc_diis_save.o tce_mrcc_diis_new.o tce_mrcc_create_cas1.o atpart_nalength_mrcc.o new_ga4ind_N5uhf_mrcc_lm2.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ fi ; \ fi ; rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ] ; then \ echo tce_input.o tce_init.o tce_energy.o tce_energy_fragment.o tce_tile.o tce_ao1e.o tce_mo1e.o tce_ao2e.o tce_filename.o createfile.o deletefile.o reconcilefile.o dratoga.o gatodra.o gatoeaf.o get_block.o put_block.o add_block.o tce_tidy.o sf_test.o hbar.o tce_mo2e.o tce_mo1e_offset.o tce_mo2e_offset.o tce_e_offset.o tce_guess_t1.o tce_guess_t2.o tce_zero.o tce_print_x1.o tce_print_x2.o tce_residual_t1.o tce_residual_t2.o tce_residual_t3.o tce_residual_t4.o ma_pack.o sf_print.o ma_print_compact.o ma_scale.o copyfile.o ddotfile.o daxfile.o daxpyfile.o dscalfile.o tce_aod1.o tce_nud1.o tce_mod1.o tce_mod1_offset.o sym_abelian_axis.o tce_mod1_new.o tce_mod1_offset_new.o tce_eom_init.o tce_eom_tidy.o tce_eom_xdiagon.o tce_eom_ydiagon.o tce_t1_offset.o tce_t2_offset.o tce_t3_offset.o tce_t4_offset.o tce_x1_offset.o tce_x2_offset.o tce_x3_offset.o tce_x4_offset.o tce_y1_offset.o tce_y2_offset.o tce_y3_offset.o tce_y4_offset.o tce_mbpt2.o tce_restricted.o tce_hash.o get_hash_block.o put_hash_block.o add_hash_block.o tce_residual_t3a.o tce_t3a_offset.o tce_x3a_offset.o tce_cholesky.o tce_ao2e_cholesky.o tce_ao2e_cholesky_2d.o tce_ao2e_cholesky_4d.o e2_offset_2_offset.o get_block_ind.o get_block_ind_sf.o tce_hash_ind.o tce_mo2e_offset_intorb.o tce_mo2e_offset_size.o tce_mo2e_trans.o atpart_nalength.o tce_mo2e_zones_4a_disk_ga.o tce_mo2e_zones_4a_disk_ga_chop.o tce_mo2e_zones_4a_disk_2s_new.o tce_restart.o tce_restart_triples.o tce_restart_quadruples.o tce_dens_hh_offset.o tce_dens_hp_offset.o tce_dens_pp_offset.o tce_dens_ph_offset.o get_mo_rdm_hh.o get_mo_rdm_hp.o get_mo_rdm_ph.o get_mo_rdm_pp.o ao_rdm_write.o tce_prop_start.o tce_property.o tce_diagnose_t1.o tce_fourindex_driver.o tce_fock_create.o tce_multipole_create.o tce_reference_check.o tce_fourindex_cleanup.o tce_fock_destroy.o tce_multipole_destroy.o tce_create_t1.o tce_create_t2.o tce_create_t3.o tce_create_t4.o tce_create_x1.o tce_create_x2.o tce_create_x3.o tce_create_x4.o tce_create_y1.o tce_create_y2.o tce_create_y3.o tce_create_y4.o tce_clone_x1.o tce_clone_x2.o tce_clone_x3.o tce_clone_x4.o tce_clone_y1.o tce_clone_y2.o tce_clone_y3.o tce_clone_y4.o tce_t1_offset_new.o tce_t2_offset_new.o tce_t3_offset_new.o tce_t4_offset_new.o tce_x1_offset_new.o tce_x2_offset_new.o tce_x3_offset_new.o tce_x4_offset_new.o tce_y1_offset_new.o tce_y2_offset_new.o tce_y3_offset_new.o tce_y4_offset_new.o tce_ccsd_driver.o tce_ccsdt_driver.o tce_ccsdtq_driver.o tce_ccsd_perturbative.o tce_ccsd_lambda_perturbative.o tce_ccsd_lambda_driver.o tce_ccsdt_lambda_driver.o tce_ccsdtq_lambda_driver.o tce_ccsd_response_driver.o tce_ccsdt_response_driver.o tce_ccsdtq_response_driver.o tce_ccsd_symm_polar.o tce_ccsdt_symm_polar.o tce_ccsdtq_symm_polar.o tce_ccsd_lambda_response_driver.o tce_ccsd_asym_polar.o tce_ccsd_hyperpolar.o tce_ao2e_new.o tce_mo2e_new.o tce_tile_new.o tce_init_new.o tce_mo2e_zones_4a_disk_4s_new_patch.o tce_mo2e_zones_4a_disk_4s_new_patch_m2.o tce_mo2e_zones_4a_disk_4s_new_patch_m3.o tce_ao2e_disk.o tce_mo2e_disk.o tce_mo2e_disk_2eorb.o tce_mo2e_incore_2eorb.o tce_mo2e_incore_2eorb_split.o tce_mo2e_hybrid_2eorb_split.o tce_mo2e_offset_intorb_hybrid.o tce_mo2e_2emet3.o tce_mo2e_2emet3_n5.o tce_mo2e_2emet4.o tce_mo2e_2emet4_n5.o get_hash_block_ma.o ccsd_energy_loc.o cc2_energy.o ccsd_lambda.o ccsd_lr_alpha.o ccsd_qr_beta.o tce_dgeev.o tce_schmidt.o tensor_read_write.o tce_diis_act.o tce_mo2e_zones_4a_disk_ga_act.o tce_mo2e_zones_4a_disk_ga_chop_act.o tce_t2a_offset.o tce_x2a_offset.o new_ga4ind_N5.o new4ind_N5_osu.o tce_mo2e_zones_4a_disk_ga_N5.o tce_mo2e_zones_4a_disk_ga_chop_N5.o tce_eom_xguess.o tce_eom_yguess.o ma_transpose.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in bq /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libbq.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libbq.a ] ; then \ echo bq_input.o bq_data.o bq_rtdb.o bq_main.o bq_force.o bq_checksum.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libbq.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libbq.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libbq.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in mm /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libmm.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libmm.a ] ; then \ echo mm_input.o mm_data.o mm_coords.o mm_vdw.o mm_bond.o mm_bond_coords.o mm_link.o mm_geom.o mm_vdw_coords.o mm_bq.o mm_neb.o mm_cons.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libmm.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libmm.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libmm.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in cons /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libcons.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libcons.a ] ; then \ echo cons_input.o cons.o cons_utils.o cons_springs.o cons_rtdb.o cons_data.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libcons.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libcons.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libcons.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in perfm /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libperfm.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libperfm.a ] ; then \ echo perfm_start.o perfm_end.o perfm_flop.o dist.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libperfm.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libperfm.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libperfm.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in dntmc /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libdntmc.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libdntmc.a ] ; then \ echo dntmc_input.o dntmc_setgeom.o gibbs.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libdntmc.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libdntmc.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libdntmc.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in dangchang /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libdangchang.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libdangchang.a ] ; then \ echo dc_initialize.o dc_setgeom.o dc_energy.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libdangchang.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libdangchang.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libdangchang.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in ccca /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I../basis -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libccca.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libccca.a ] ; then \ echo task_ccca.o ccca_utils.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libccca.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libccca.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libccca.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in dimqm /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I../nwdft/include -I../ddscf -I../util -I../nwdft/grid -I../NWints/hondo -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libdimqm.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libdimqm.a ] ; then \ echo dimqm_input.o dimpar_input.o dimqm_prep.o dimqm_main.o dimqm_polarizability.o dimqm_f2d.o dimqm_iterative.o qmr_real.o qmr_complex.o matvecReal.o matvecComplex.o dimqm_EqmE.o t2.o pphilo.o dimqm_fldpot.o dimqm_EqmN.o dimqm_printAtomicDipoles.o dimqm_energy.o dimqm_printDipole.o dimqm_Dens2Dipoles.o dimqm_indDipoles.o dimqm_printAtoms.o dimqm_addop.o dimqm_lclfld.o seeded_qmr_real.o qmr_seed_real.o seeded_qmr_real_augment.o dimqm_tidy.o qmr_seed_complex.o seeded_qmr_complex.o dimqm_broadcast.o CubicSpline.o dim_fock_xc.o dim_getv.o dim_tabcd.o dim_eval_fnl.o dim_grid_quadv0.o dim_grid_quadv0a.o dim_grid_quadv0b.o dimqm_seeding.o dimqm_rohf.o dimqm_util.o dimqm_addop_uhf.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libdimqm.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libdimqm.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libdimqm.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in fcidump /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libfcidump.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libfcidump.a ] ; then \ echo fcidump_inp.o task_fcidump.o fcidump_header.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libfcidump.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libfcidump.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libfcidump.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in gwmol /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I./ -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libgwmol.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libgwmol.a ] ; then \ echo gwmol.o ga_chol_inv_seq.o gw_input.o gw_defaults.o gw_init.o gw_finalize.o gw_memory.o gw_vxc.o gw_donewton.o gw_cdgw.o gw_cdgw_buildin.o gw_cdgw_newton.o gw_cdgw_graph.o gw_analytic.o gw_analytic_newton.o gw_analytic_graph.o gw_ri_init.o gw_invdiag.o gw_tools.o gw_analytic_wmn.o gw_analytic_sigmac.o gw_analytic_addrpa.o gw_analytic_ovscale.o gw_analytic_rpa.o gw_analytic_scalxpy.o gw_analytic_sigmac_graph.o gw_minres.o gw_cdgw_buildrn_graph.o gw_cdgw_buildiw.o gw_cdgw_buildin_graph.o gw_cdgw_buildpi.o gw_cdgw_buildrn_minres.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libgwmol.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libgwmol.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libgwmol.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in 64to32blas GNUmakefile:27: warning: overriding recipe for target 'sngl_to_dbl' ../config/makelib.h:307: warning: ignoring old recipe for target 'sngl_to_dbl' GNUmakefile:27: warning: overriding recipe for target 'dbl_to_sngl' ../config/makelib.h:307: warning: ignoring old recipe for target 'dbl_to_sngl' GNUmakefile:27: warning: overriding recipe for target '64_to_32' ../config/makelib.h:307: warning: ignoring old recipe for target '64_to_32' GNUmakefile:27: warning: overriding recipe for target '32_to_64' ../config/makelib.h:307: warning: ignoring old recipe for target '32_to_64' /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies GNUmakefile:27: warning: overriding recipe for target 'sngl_to_dbl' ../config/makelib.h:307: warning: ignoring old recipe for target 'sngl_to_dbl' GNUmakefile:27: warning: overriding recipe for target 'dbl_to_sngl' ../config/makelib.h:307: warning: ignoring old recipe for target 'dbl_to_sngl' GNUmakefile:27: warning: overriding recipe for target '64_to_32' ../config/makelib.h:307: warning: ignoring old recipe for target '64_to_32' GNUmakefile:27: warning: overriding recipe for target '32_to_64' ../config/makelib.h:307: warning: ignoring old recipe for target '32_to_64' rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/lib64to32.a make clean GNUmakefile:27: warning: overriding recipe for target 'sngl_to_dbl' ../config/makelib.h:307: warning: ignoring old recipe for target 'sngl_to_dbl' GNUmakefile:27: warning: overriding recipe for target 'dbl_to_sngl' ../config/makelib.h:307: warning: ignoring old recipe for target 'dbl_to_sngl' GNUmakefile:27: warning: overriding recipe for target '64_to_32' ../config/makelib.h:307: warning: ignoring old recipe for target '64_to_32' GNUmakefile:27: warning: overriding recipe for target '32_to_64' ../config/makelib.h:307: warning: ignoring old recipe for target '32_to_64' rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/lib64to32.a ] ; then \ echo yscal.o ycopy.o ydot.o ygemm.o ygemv.o iyamax.o ygesv.o ygesvd.o yaxpy.o yspsvx.o yposv.o ysyev.o ysyevd.o yger.o yrot.o ylaset.o yswap.o ygebak.o ygebal.o ynrm2.o ylacpy.o ylascl.o ylange.o ytrevc.o yhseqr.o yorghr.o ygehrd.o ysterf.o ylarnv.o ylagtf.o ylagts.o yasum.o ypotri.o ypotrf.o ysygv.o ygeev.o ygeevx.o ygels.o ygelss.o ygtsv.o ypftrf.o ypftri.o ytfsm.o ygetrf.o ygetri.o ygetrs.o ifily.o jscal.o jaxpy.o jgemm.o jheev.o jcopy.o jdotc.o ijamax.o jgesvd.o jgeev.o jgetrs.o jgetrf.o jlacpy.o ysfrk.o ysysv.o ysytrf.o ysytrs.o ysymm.o ysymv.o ysyr2k.o ytrmm.o ytrtri.o jlacp2.o ysyrk.o jsyrk.o jsysv.o jsytrf.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/lib64to32.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/lib64to32.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ rm -f -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/lib64to32.a ; \ fi ; \ fi ; rm -f dependencies Making realclean in config /bin/rm -f /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x depend.o /bin/rm -f nwchem_config.h NWCHEM_CONFIG rm -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/*.a /build/reproducible-path/nwchem-7.2.3/bin/LINUX/* rm -f *.db movecs fort.41 fort.44 rm -f util/util_version.F rm -f mpi_include.txt ga_cppflags.txt ga_ldflags.txt ga_use_scalapack.txt oblas_ompcheck_done.txt make[2]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/src' (cd /build/reproducible-path/nwchem-7.2.3/doc && make -j 21 realclean) make[2]: Entering directory '/build/reproducible-path/nwchem-7.2.3/doc' Making realclean in prog make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/doc' make[3]: warning: jobserver unavailable: using -j1. Add '+' to parent make rule. make clean make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/doc/prog' /bin/rm -f *.dvi *.ps *.toc *.aux *.log *~ /bin/rm -rf prog make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/doc/prog' rm -f progpdf.pdf progpdf.out make[3]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/doc/prog' Making realclean in user make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/doc' make[3]: warning: jobserver unavailable: using -j1. Add '+' to parent make rule. make clean make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/doc/user' /bin/rm -f *.dvi *.ps *.toc *.aux *.log *~ /bin/rm -rf user make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/doc/user' rm -f userpdf.pdf userpdf.out make[3]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/doc/user' make[2]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/doc' rm -rf /build/reproducible-path/nwchem-7.2.3/bin /build/reproducible-path/nwchem-7.2.3/lib /build/reproducible-path/nwchem-7.2.3/src/tools/lib rm -rf /build/reproducible-path/nwchem-7.2.3/QA/scratchdir /build/reproducible-path/nwchem-7.2.3/QA/testoutputs rm -f src/util/util_version.F src/stubs.F src/util/util_module_avail.F src/util/util_nwchem_version.F find /build/reproducible-path/nwchem-7.2.3 -name "*.stamp" | xargs rm -f dh_auto_clean rm -f src/config/NWCHEM_CONFIG src/config/nwchem_config.h make[1]: Leaving directory '/build/reproducible-path/nwchem-7.2.3' dh_clean debian/rules build dh build --with python3 dh_update_autotools_config dh_autoreconf debian/rules execute_before_dh_auto_configure make[1]: Entering directory '/build/reproducible-path/nwchem-7.2.3' rm -rf /build/reproducible-path/nwchem-7.2.3/pristine-src /build/reproducible-path/nwchem-7.2.3/build-mpich /build/reproducible-path/nwchem-7.2.3/build-openmpi tmpdir=`mktemp -d`; \ cp -ra /build/reproducible-path/nwchem-7.2.3/* ${tmpdir}; \ cp debian/dftd3/dftd3.tgz ${tmpdir}/src/nwpw/nwpwlib/nwpwxc; \ mv $tmpdir /build/reproducible-path/nwchem-7.2.3/pristine-src cp -ra pristine-src build-mpich make[1]: Leaving directory '/build/reproducible-path/nwchem-7.2.3' debian/rules override_dh_auto_build-arch make[1]: Entering directory '/build/reproducible-path/nwchem-7.2.3' set -e; \ for mpi_flavor in mpich; do \ if [ "x${mpi_flavor}" = "xmpich" ]; then \ export LIBMPI="-L/usr/lib/i386-linux-gnu/mpich/lib -lmpichfort -lmpich "; \ export LDFLAGS="${LDFLAGS} -pthread"; \ else \ export LIBMPI=; \ fi; \ echo "building nwchem against ${mpi_flavor}"; \ echo "using LIBMPI=${LIBMPI}"; \ export NWCHEM_TOP=/build/reproducible-path/nwchem-7.2.3/build-${mpi_flavor}; \ export MPICC=mpicc.${mpi_flavor}; \ export MPICXX=mpicxx.${mpi_flavor}; \ export MPIF77=mpif77.${mpi_flavor}; \ export MPIFC=mpifort.${mpi_flavor}; \ export MPIF90=mpif90.${mpi_flavor}; \ export MPI_INCLUDE=/usr/include/i386-linux-gnu/${mpi_flavor}; \ export MPIRUN_PATH=/usr/bin/mpirun.${mpi_flavor}; \ export SCALAPACK=-lscalapack-${mpi_flavor}; \ export BLACS=-lscalapack-${mpi_flavor}; \ export EXTERNAL_GA_PATH=/usr/lib/i386-linux-gnu/ga/${mpi_flavor}; \ export GA_INCLUDE_PATH=/usr; \ export LIBDIR=${NWCHEM_TOP}/lib/LINUX; \ mkdir -p ${NWCHEM_TOP}/bin/${NWCHEM_TARGET}; \ (cd ${NWCHEM_TOP}/src && NWCHEM_TOP=${NWCHEM_TOP} make -j 21 nwchem_config); \ if [ "x32" = "x64" ]; then \ (cd ${NWCHEM_TOP}/src && make -j 21 64_to_32) ; \ find ${NWCHEM_TOP}/src -name include_stamp | xargs rm -f; \ find ${NWCHEM_TOP}/src -name dependencies | xargs rm -f; \ fi; \ (cd ${NWCHEM_TOP}/src && make -j 21); \ (cd ${NWCHEM_TOP}/src/util && make -j 21); \ (cd ${NWCHEM_TOP}/src && make -j 21 link); \ if [ "x32" = "x64" ]; then \ (cd ${NWCHEM_TOP}/src && make -j 21 32_to_64); \ fi; \ cp ${NWCHEM_TOP}/bin/LINUX/nwchem ${NWCHEM_TOP}/bin/LINUX/nwchem.${mpi_flavor}; \ done building nwchem against mpich using LIBMPI=-L/usr/lib/i386-linux-gnu/mpich/lib -lmpichfort -lmpich make[2]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src' ***warning LIBMPI ignored since FORCE_MPI_ENV not set*** ***warning MPI_LIB ignored since FORCE_MPI_ENV not set*** ***warning MPI_INCLUDE ignored since FORCE_MPI_ENV not set*** make -C config -f make_nwchem_config NWCHEM_MODULES=""pnnl"" echo \# This configuration generated automatically on \ `hostname` at `date` > nwchem_config.h echo \# This configuration generated automatically on \ `hostname` at `date` > NWCHEM_CONFIG cp census.skeleton ../stubs.F cp util_module_avail_F.begin ../util/util_module_avail.F echo "c This function was auto generated by make_nwchem_config" >> ../util/util_module_avail.F for routine in argos argos_input crossing debtest dia_input diana gasdev geninterface jantest jvltest jvltest2 kgdtest leps_energy leps_gradient lucia mc_data mc_driver mc_init mc_main md_data md_driver md_set moints_screen mymc_input mymd_input nbo_input nwxc_eval_df nwxc_eval_df2 nwxc_eval_df3 nwxc_get_cam nwxc_get_disp nwxc_getvals nwxc_getwght nwxc_has_2nd nwxc_has_cam nwxc_has_disp nwxc_has_hfx nwxc_has_mp2c nwxc_has_xc nwxc_init nwxc_input nwxc_is_gga nwxc_is_lda nwxc_is_mgga nwxc_is_on nwxc_print nwxc_print_nwpw nwxc_reset_rho_tolerance nwxc_rtdb_delete nwxc_rtdb_load nwxc_rtdb_store nwxc_vdw3_dftd3 nwxc_wght_hfx nwxc_wght_mp2c raktest rimp2g rism_input rjhtest smd_input task_fragment_energy task_nbo task_rism task_smd task_smd_dynamics task_smd_energy task_smd_fragment uccsdt uccsdtest urand wfn1_input wfn1_task_energy xtb_energy xtb_energy_gradient xtb_input; do \ sed s/STUBROUTINE/$routine/g stub.skeleton >> ../stubs.F ; \ done for module in NWints analyz atomscf bq cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf; do \ echo " case (\""$module"\")" >> ../util/util_module_avail.F ; \ done echo "# Request modules from user: pnnl" >> NWCHEM_CONFIG echo "# Request modules from user: pnnl" >> nwchem_config.h cat util_module_avail_F.end >> ../util/util_module_avail.F echo The following subdirectories are built: >> NWCHEM_CONFIG echo "NW_MODULE_SUBDIRS = NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property solvation nwpw fft python analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq mm cons perfm dntmc dangchang ccca dimqm fcidump gwmol" >> nwchem_config.h echo NWints analyz atomscf bq cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf >> NWCHEM_CONFIG echo "NW_MODULE_LIBS = -lccsd -lmcscf -lselci -lmp2 -lmoints -lstepper -ldriver -loptim -lnwdft -lgradients -lcphf -lesp -lddscf -ldangchang -lguess -lhessian -lvib -lnwcutil -lrimp2 -lproperty -lsolvation -lnwints -lprepar -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot -lnwpython -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltce -lbq -lmm -lcons -lperfm -ldntmc -lccca -ldimqm -lfcidump -lgwmol" >> nwchem_config.h echo corresponding to these libraries: >> NWCHEM_CONFIG echo "EXCLUDED_SUBDIRS = develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb" >> nwchem_config.h echo -lnwints -lanalyze -lguess -lbq -lcafe -lccca -lccsd -lcons -lcphf -ldangchang -lddscf -ldimqm -ldntmc -ldplot -ldrdy -ldriver -lesp -letrans -lfcidump -lpfft -lgradients -lgwmol -lhessian -lmcscf -lmm -lmoints -lmp2 -lnwdft -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -loptim -lperfm -lprepar -lproperty -lnwpython -lqhop -lqmd -lqmmm -lrimp2 -lselci -lsolvation -lspace -lstepper -lnwcutil -ltce -lvib -lvscf >> NWCHEM_CONFIG echo "CONFIG_LIBS = " >> nwchem_config.h echo >> NWCHEM_CONFIG echo The following directories are excluded from the build: >> NWCHEM_CONFIG echo develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb >> NWCHEM_CONFIG echo and these routines will be replaced by stubs: >> NWCHEM_CONFIG echo argos argos_input crossing debtest dia_input diana gasdev geninterface jantest jvltest jvltest2 kgdtest leps_energy leps_gradient lucia mc_data mc_driver mc_init mc_main md_data md_driver md_set moints_screen mymc_input mymd_input nbo_input nwxc_eval_df nwxc_eval_df2 nwxc_eval_df3 nwxc_get_cam nwxc_get_disp nwxc_getvals nwxc_getwght nwxc_has_2nd nwxc_has_cam nwxc_has_disp nwxc_has_hfx nwxc_has_mp2c nwxc_has_xc nwxc_init nwxc_input nwxc_is_gga nwxc_is_lda nwxc_is_mgga nwxc_is_on nwxc_print nwxc_print_nwpw nwxc_reset_rho_tolerance nwxc_rtdb_delete nwxc_rtdb_load nwxc_rtdb_store nwxc_vdw3_dftd3 nwxc_wght_hfx nwxc_wght_mp2c raktest rimp2g rism_input rjhtest smd_input task_fragment_energy task_nbo task_rism task_smd task_smd_dynamics task_smd_energy task_smd_fragment uccsdt uccsdtest urand wfn1_input wfn1_task_energy xtb_energy xtb_energy_gradient xtb_input >> NWCHEM_CONFIG echo "No extra configuration libraries were added " >> NWCHEM_CONFIG ***warning LIBMPI ignored since FORCE_MPI_ENV not set*** ***warning MPI_LIB ignored since FORCE_MPI_ENV not set*** ***warning MPI_INCLUDE ignored since FORCE_MPI_ENV not set*** make -C config -f make_nwchem_config NWCHEM_MODULES=""pnnl"" echo \# This configuration generated automatically on \ `hostname` at `date` > nwchem_config.h echo \# This configuration generated automatically on \ `hostname` at `date` > NWCHEM_CONFIG cp census.skeleton ../stubs.F cp util_module_avail_F.begin ../util/util_module_avail.F for routine in argos argos_input crossing debtest dia_input diana gasdev geninterface jantest jvltest jvltest2 kgdtest leps_energy leps_gradient lucia mc_data mc_driver mc_init mc_main md_data md_driver md_set moints_screen mymc_input mymd_input nbo_input nwxc_eval_df nwxc_eval_df2 nwxc_eval_df3 nwxc_get_cam nwxc_get_disp nwxc_getvals nwxc_getwght nwxc_has_2nd nwxc_has_cam nwxc_has_disp nwxc_has_hfx nwxc_has_mp2c nwxc_has_xc nwxc_init nwxc_input nwxc_is_gga nwxc_is_lda nwxc_is_mgga nwxc_is_on nwxc_print nwxc_print_nwpw nwxc_reset_rho_tolerance nwxc_rtdb_delete nwxc_rtdb_load nwxc_rtdb_store nwxc_vdw3_dftd3 nwxc_wght_hfx nwxc_wght_mp2c raktest rimp2g rism_input rjhtest smd_input task_fragment_energy task_nbo task_rism task_smd task_smd_dynamics task_smd_energy task_smd_fragment uccsdt uccsdtest urand wfn1_input wfn1_task_energy xtb_energy xtb_energy_gradient xtb_input; do \ sed s/STUBROUTINE/$routine/g stub.skeleton >> ../stubs.F ; \ done echo "c This function was auto generated by make_nwchem_config" >> ../util/util_module_avail.F for module in NWints analyz atomscf bq cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf; do \ echo " case (\""$module"\")" >> ../util/util_module_avail.F ; \ done echo "# Request modules from user: pnnl" >> nwchem_config.h echo "# Request modules from user: pnnl" >> NWCHEM_CONFIG echo "NW_MODULE_SUBDIRS = NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property solvation nwpw fft python analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq mm cons perfm dntmc dangchang ccca dimqm fcidump gwmol" >> nwchem_config.h echo The following subdirectories are built: >> NWCHEM_CONFIG cat util_module_avail_F.end >> ../util/util_module_avail.F echo "NW_MODULE_LIBS = -lccsd -lmcscf -lselci -lmp2 -lmoints -lstepper -ldriver -loptim -lnwdft -lgradients -lcphf -lesp -lddscf -ldangchang -lguess -lhessian -lvib -lnwcutil -lrimp2 -lproperty -lsolvation -lnwints -lprepar -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot -lnwpython -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltce -lbq -lmm -lcons -lperfm -ldntmc -lccca -ldimqm -lfcidump -lgwmol" >> nwchem_config.h echo NWints analyz atomscf bq cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf >> NWCHEM_CONFIG echo "EXCLUDED_SUBDIRS = develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb" >> nwchem_config.h echo corresponding to these libraries: >> NWCHEM_CONFIG echo "CONFIG_LIBS = " >> nwchem_config.h echo -lnwints -lanalyze -lguess -lbq -lcafe -lccca -lccsd -lcons -lcphf -ldangchang -lddscf -ldimqm -ldntmc -ldplot -ldrdy -ldriver -lesp -letrans -lfcidump -lpfft -lgradients -lgwmol -lhessian -lmcscf -lmm -lmoints -lmp2 -lnwdft -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -loptim -lperfm -lprepar -lproperty -lnwpython -lqhop -lqmd -lqmmm -lrimp2 -lselci -lsolvation -lspace -lstepper -lnwcutil -ltce -lvib -lvscf >> NWCHEM_CONFIG echo >> NWCHEM_CONFIG echo The following directories are excluded from the build: >> NWCHEM_CONFIG echo develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb >> NWCHEM_CONFIG echo and these routines will be replaced by stubs: >> NWCHEM_CONFIG echo argos argos_input crossing debtest dia_input diana gasdev geninterface jantest jvltest jvltest2 kgdtest leps_energy leps_gradient lucia mc_data mc_driver mc_init mc_main md_data md_driver md_set moints_screen mymc_input mymd_input nbo_input nwxc_eval_df nwxc_eval_df2 nwxc_eval_df3 nwxc_get_cam nwxc_get_disp nwxc_getvals nwxc_getwght nwxc_has_2nd nwxc_has_cam nwxc_has_disp nwxc_has_hfx nwxc_has_mp2c nwxc_has_xc nwxc_init nwxc_input nwxc_is_gga nwxc_is_lda nwxc_is_mgga nwxc_is_on nwxc_print nwxc_print_nwpw nwxc_reset_rho_tolerance nwxc_rtdb_delete nwxc_rtdb_load nwxc_rtdb_store nwxc_vdw3_dftd3 nwxc_wght_hfx nwxc_wght_mp2c raktest rimp2g rism_input rjhtest smd_input task_fragment_energy task_nbo task_rism task_smd task_smd_dynamics task_smd_energy task_smd_fragment uccsdt uccsdtest urand wfn1_input wfn1_task_energy xtb_energy xtb_energy_gradient xtb_input >> NWCHEM_CONFIG echo "No extra configuration libraries were added " >> NWCHEM_CONFIG make[2]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src' make[2]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src' ***warning LIBMPI ignored since FORCE_MPI_ENV not set*** ***warning MPI_LIB ignored since FORCE_MPI_ENV not set*** ***warning MPI_INCLUDE ignored since FORCE_MPI_ENV not set*** test \! -f 64_to_32 -o \! -f 32_to_64 || rm -f 64_to_32 32_to_64 test -d /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX || mkdir -p /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX Making libraries in include test -d /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX || mkdir -p /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX ./util/util_nwchem_version.bash for dir in include basis geom inp input pstat rtdb task symmetry util peigs perfm bq cons NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property solvation nwpw fft python analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq mm cons perfm dntmc dangchang ccca dimqm fcidump gwmol 64to32blas; do \ echo Making include_stamp in /build/reproducible-path/nwchem-7.2.3/build-mpich/src/$dir ; \ (cd /build/reproducible-path/nwchem-7.2.3/build-mpich/src/$dir; make SKIP_COMPILERS=1 include_stamp) ; \ done Making include_stamp in /build/reproducible-path/nwchem-7.2.3/build-mpich/src/include Nothing to be done Making include_stamp in /build/reproducible-path/nwchem-7.2.3/build-mpich/src/basis ( cd /build/reproducible-path/nwchem-7.2.3/build-mpich/src/config; make /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x ; ) gcc -g -o /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x depend.c /bin/rm -f depend.o /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies cp -p bas.fh basP.fh bas_staticP.fh basdeclsP.fh geobasmapP.fh bas_exndcf.fh bas_exndcf_dec.fh bas_exndcf_sfn.fh bas_ibs.fh bas_ibs_dec.fh bas_ibs_sfn.fh ../NWints/rel/rel_nwc.fh /build/reproducible-path/nwchem-7.2.3/build-mpich/src/include touch include_stamp Making include_stamp in /build/reproducible-path/nwchem-7.2.3/build-mpich/src/geom /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies cp -p geom.fh geomP.fh periodic.fh /build/reproducible-path/nwchem-7.2.3/build-mpich/src/include touch include_stamp Making include_stamp in /build/reproducible-path/nwchem-7.2.3/build-mpich/src/inp /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies cp -p inp.fh /build/reproducible-path/nwchem-7.2.3/build-mpich/src/include touch include_stamp Making include_stamp in /build/reproducible-path/nwchem-7.2.3/build-mpich/src/input /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in /build/reproducible-path/nwchem-7.2.3/build-mpich/src/pstat /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies cp -p pstat.fh pstat_consts.fh /build/reproducible-path/nwchem-7.2.3/build-mpich/src/include touch include_stamp Making include_stamp in /build/reproducible-path/nwchem-7.2.3/build-mpich/src/rtdb /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies Making include_stamp in hdbm /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies cp -p hdbm.h /build/reproducible-path/nwchem-7.2.3/build-mpich/src/include touch include_stamp cp -p context.h rtdb.h rtdb.fh context.fh rtdb.cray.h /build/reproducible-path/nwchem-7.2.3/build-mpich/src/include touch include_stamp Making include_stamp in /build/reproducible-path/nwchem-7.2.3/build-mpich/src/task /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in /build/reproducible-path/nwchem-7.2.3/build-mpich/src/symmetry /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies cp -p sym.fh ../NWints/auxil/spcartP.fh /build/reproducible-path/nwchem-7.2.3/build-mpich/src/include touch include_stamp Making include_stamp in /build/reproducible-path/nwchem-7.2.3/build-mpich/src/util /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies Making include_stamp in md5 /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies cp -p checksum.h /build/reproducible-path/nwchem-7.2.3/build-mpich/src/include touch include_stamp cp -p util.fh itri.fh msgids.fh numerical_constants.fh stdio.fh printlevels.fh bitops.fh bitops_decls.fh bitops_funcs.fh bgj.fh bgj_common.fh nwc_const.fh errquit.fh util_sgroup.fh util_params.fh utilc_nwchem_srcdir.fh util_maxlength.fh util_intsize.fh vtune.fh /build/reproducible-path/nwchem-7.2.3/build-mpich/src/include touch include_stamp Making include_stamp in /build/reproducible-path/nwchem-7.2.3/build-mpich/src/peigs touch include_stamp Making include_stamp in /build/reproducible-path/nwchem-7.2.3/build-mpich/src/perfm /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies cp -p dist.fh yflop.fh /build/reproducible-path/nwchem-7.2.3/build-mpich/src/include touch include_stamp Making include_stamp in /build/reproducible-path/nwchem-7.2.3/build-mpich/src/bq /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies cp -p bq.fh bq_params.fh /build/reproducible-path/nwchem-7.2.3/build-mpich/src/include touch include_stamp Making include_stamp in /build/reproducible-path/nwchem-7.2.3/build-mpich/src/cons /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in /build/reproducible-path/nwchem-7.2.3/build-mpich/src/NWints /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies Making include_stamp in simint /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies Making include_stamp in module /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in source /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp touch include_stamp Making include_stamp in api /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies cp -p int_tim.fh apiP.fh int_nbf.fh ../../property/prop.fh candoP.fh /build/reproducible-path/nwchem-7.2.3/build-mpich/src/include touch include_stamp Making include_stamp in int /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies cp -p sh_order.fh case.fh /build/reproducible-path/nwchem-7.2.3/build-mpich/src/include touch include_stamp Making include_stamp in auxil /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies cp -p spcartP.fh /build/reproducible-path/nwchem-7.2.3/build-mpich/src/include touch include_stamp Making include_stamp in ints_sp /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in deriv /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies cp -p ../int/sh_order.fh /build/reproducible-path/nwchem-7.2.3/build-mpich/src/include touch include_stamp Making include_stamp in texas /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies cp -p screened_op.fh /build/reproducible-path/nwchem-7.2.3/build-mpich/src/include touch include_stamp Making include_stamp in ecp /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies cp -p ecp_nwc.fh /build/reproducible-path/nwchem-7.2.3/build-mpich/src/include touch include_stamp Making include_stamp in hondo /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies cp -p hnd_whermt.fh hnd_rys.fh hnd_tol.fh hnd_pointers.fh hnd_giao.fh hnd_wleg.fh /build/reproducible-path/nwchem-7.2.3/build-mpich/src/include touch include_stamp Making include_stamp in rel /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies cp -p rel_consts.fh rel_nwc.fh zora.fh modelpotential.fh x2c.fh /build/reproducible-path/nwchem-7.2.3/build-mpich/src/include touch include_stamp Making include_stamp in dk /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp cp -p api/int_tim.fh api/apiP.fh api/int_nbf.fh auxil/spcartP.fh hondo/hnd_whermt.fh hondo/hnd_rys.fh hondo/hnd_tol.fh ../property/prop.fh /build/reproducible-path/nwchem-7.2.3/build-mpich/src/include touch include_stamp Making include_stamp in /build/reproducible-path/nwchem-7.2.3/build-mpich/src/atomscf /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in /build/reproducible-path/nwchem-7.2.3/build-mpich/src/ddscf /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies Making include_stamp in fast /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp cp -p schwarz.fh cscfps.fh cfock.fh cscf.fh cint2efile.fh cfockmul.fh crohf.fh cosmo.fh cuhf.fh frozemb.fh /build/reproducible-path/nwchem-7.2.3/build-mpich/src/include touch include_stamp Making include_stamp in /build/reproducible-path/nwchem-7.2.3/build-mpich/src/gradients /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in /build/reproducible-path/nwchem-7.2.3/build-mpich/src/moints /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies cp -p moints_stats.fh /build/reproducible-path/nwchem-7.2.3/build-mpich/src/include touch include_stamp Making include_stamp in /build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwdft /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I./include -I./grid -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies Making include_stamp in include /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in input_dft /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I../include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in scf_dft /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I../include -I../grid -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies cp -p dftps.fh dft_fdist.fh dft_conv.fh /build/reproducible-path/nwchem-7.2.3/build-mpich/src/include touch include_stamp Making include_stamp in scf_dft_cg /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I../include -I../grid -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies cp -p ../../ddscf/cosmo.fh ../../ddscf/frozemb.fh /build/reproducible-path/nwchem-7.2.3/build-mpich/src/include touch include_stamp Making include_stamp in so_dft /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I../include -I../../ddscf -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in coulomb /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I../include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in xc /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I../include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies cp -p xc.fh xc_vdw.fh xc_params.fh xc_hcth.fh /build/reproducible-path/nwchem-7.2.3/build-mpich/src/include touch include_stamp Making include_stamp in util /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I../include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in grid /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I../include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in dftgrad /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I../include -I../grid -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in lr_tddft /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I../include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in lr_tddft_grad /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I../include -I../grid -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in zora /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I../include -I../grid -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in spec /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I../include -I../grid -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in rt_tddft /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I../include -I../../ddscf -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies Making include_stamp in matutils /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I../../include -I../../../ddscf -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies cp -p matutils.fh /build/reproducible-path/nwchem-7.2.3/build-mpich/src/include touch include_stamp Making include_stamp in rtutils /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I../../include -I../../../ddscf -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in input /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I../../include -I../../../ddscf -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in init /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I../../include -I../../../ddscf -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in canorg /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I../../include -I../../../ddscf -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in propagators /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I../../include -I../../../ddscf -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in closedshell /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I../../include -I../../../ddscf -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in openshell /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I../../include -I../../../ddscf -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp cp -p ./headers/rt_tddft.fh ./headers/matutils.fh /build/reproducible-path/nwchem-7.2.3/build-mpich/src/include touch include_stamp Making include_stamp in libxc /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I../include -I. -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies cp -p libxc.fh /build/reproducible-path/nwchem-7.2.3/build-mpich/src/include touch include_stamp Making include_stamp in x2c /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I../include -I../../ddscf -I../grid -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp cp -p ../ddscf/cosmo.fh /build/reproducible-path/nwchem-7.2.3/build-mpich/src/include touch include_stamp Making include_stamp in /build/reproducible-path/nwchem-7.2.3/build-mpich/src/rimp2 /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in /build/reproducible-path/nwchem-7.2.3/build-mpich/src/stepper /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in /build/reproducible-path/nwchem-7.2.3/build-mpich/src/driver /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in /build/reproducible-path/nwchem-7.2.3/build-mpich/src/optim /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies Making include_stamp in deloc /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in mepgs /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in tropt /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in neb /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in string /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp touch include_stamp Making include_stamp in /build/reproducible-path/nwchem-7.2.3/build-mpich/src/cphf /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in /build/reproducible-path/nwchem-7.2.3/build-mpich/src/ccsd /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in /build/reproducible-path/nwchem-7.2.3/build-mpich/src/vib /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in /build/reproducible-path/nwchem-7.2.3/build-mpich/src/mcscf /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I../ddscf -I./detci -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies Making include_stamp in detci /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp touch include_stamp Making include_stamp in /build/reproducible-path/nwchem-7.2.3/build-mpich/src/prepar /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in /build/reproducible-path/nwchem-7.2.3/build-mpich/src/esp /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in /build/reproducible-path/nwchem-7.2.3/build-mpich/src/hessian /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies Making include_stamp in analytic /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies Making include_stamp in dft /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I../../../nwdft/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp cp -p hess_info.fh /build/reproducible-path/nwchem-7.2.3/build-mpich/src/include touch include_stamp touch include_stamp Making include_stamp in /build/reproducible-path/nwchem-7.2.3/build-mpich/src/selci /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in /build/reproducible-path/nwchem-7.2.3/build-mpich/src/dplot /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in /build/reproducible-path/nwchem-7.2.3/build-mpich/src/mp2_grad /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in /build/reproducible-path/nwchem-7.2.3/build-mpich/src/qhop /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in /build/reproducible-path/nwchem-7.2.3/build-mpich/src/property /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I../nwdft/include -I../ddscf -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies cp -p prop.fh atomdata.fh /build/reproducible-path/nwchem-7.2.3/build-mpich/src/include touch include_stamp Making include_stamp in /build/reproducible-path/nwchem-7.2.3/build-mpich/src/solvation /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I../nwdft/include -I../ddscf -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies cp -p ../property/prop.fh ../property/atomdata.fh cosmoP.fh cosmo_params.fh /build/reproducible-path/nwchem-7.2.3/build-mpich/src/include touch include_stamp Making include_stamp in /build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw USE_OPENMP undefined USE_OPENMP undefined /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies USE_OPENMP undefined USE_OPENMP undefined Making include_stamp in nwpwlib /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies Making include_stamp in Parallel /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies cp -p stupid_mpi4.fh /build/reproducible-path/nwchem-7.2.3/build-mpich/src/include touch include_stamp Making include_stamp in D1dB /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in D3dB /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in Pneb /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in K1dB /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in C1dB /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in C3dB /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in DMatrix /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in CMatrix /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in TMatrix /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in control /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in lattice /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in io /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in ion /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies Making include_stamp in shake /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp cp -p ../../nwpwlib/utilities/beom.fh /build/reproducible-path/nwchem-7.2.3/build-mpich/src/include touch include_stamp Making include_stamp in pseudopotential /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies Making include_stamp in paw_atom /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp touch include_stamp Making include_stamp in utilities /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies Making include_stamp in paw_utilities /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp cp -p bafdecls.fh btdb.fh beom.fh /build/reproducible-path/nwchem-7.2.3/build-mpich/src/include touch include_stamp Making include_stamp in unitcell /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in brillouin_zone /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in fractional /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies cp -p frac_occ.fh /build/reproducible-path/nwchem-7.2.3/build-mpich/src/include touch include_stamp Making include_stamp in linesearch /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in timing /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I../include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in ewald /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in thermostats /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in MetaDynamics /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in TAMD /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in FMM /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in md_xs /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies Making include_stamp in FEFF6L /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp touch include_stamp Making include_stamp in nwpwxc /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies cp -p nwpwxc.fh nwpwxc_param.fh /build/reproducible-path/nwchem-7.2.3/build-mpich/src/include touch include_stamp touch include_stamp Making include_stamp in libraryps /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in pspw /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies Making include_stamp in lib /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies Making include_stamp in psi /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in electron /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in ke /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in coulomb /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in exchange-correlation /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies Making include_stamp in vdw-DF /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp touch include_stamp Making include_stamp in sic /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in hfx /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in ion /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in psp /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in Grsm_list /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in aorbs /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in truncating_function /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp touch include_stamp Making include_stamp in kbpp /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in makepsi /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in cpsd /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in cgsd /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I../../nwpwlib/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in analysis /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies Making include_stamp in APC /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp touch include_stamp Making include_stamp in cell_optimize /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in qmmm /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies Making include_stamp in pspw_LJ /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in pspw_Q /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in pspw_Pair /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in mmq /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp touch include_stamp Making include_stamp in charge /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in dplot /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in lcao /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp touch include_stamp Making include_stamp in paw /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies Making include_stamp in paw_geometry /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I../include/ -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies cp -p paw_geom.fh /build/reproducible-path/nwchem-7.2.3/build-mpich/src/include touch include_stamp Making include_stamp in paw_ma /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I../include/ -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies cp -p paw_ma.fh /build/reproducible-path/nwchem-7.2.3/build-mpich/src/include touch include_stamp Making include_stamp in paw_utils /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I../include/ -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies cp -p bessel_transform.fh integrate.fh paw_utils.fh paw_params.fh /build/reproducible-path/nwchem-7.2.3/build-mpich/src/include touch include_stamp Making include_stamp in paw_basis /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I../include/ -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies cp -p paw_basis.fh /build/reproducible-path/nwchem-7.2.3/build-mpich/src/include touch include_stamp Making include_stamp in paw_proj /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies cp -p paw_proj.fh /build/reproducible-path/nwchem-7.2.3/build-mpich/src/include touch include_stamp Making include_stamp in paw_matrix /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies cp -p paw_comp_charge_matrix.fh /build/reproducible-path/nwchem-7.2.3/build-mpich/src/include touch include_stamp Making include_stamp in paw_ovlp /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies cp -p paw_ovlp_data.fh paw_ovlp.fh /build/reproducible-path/nwchem-7.2.3/build-mpich/src/include touch include_stamp Making include_stamp in paw_comp_charge /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies cp -p paw_comp_charge_data.fh /build/reproducible-path/nwchem-7.2.3/build-mpich/src/include touch include_stamp Making include_stamp in paw_special_functions /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies cp -p paw_spher_func.fh paw_gamma_function.fh paw_hypergeom.fh paw_double_factorial.fh /build/reproducible-path/nwchem-7.2.3/build-mpich/src/include touch include_stamp Making include_stamp in paw_gaunt /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies cp -p paw_gaunt.fh /build/reproducible-path/nwchem-7.2.3/build-mpich/src/include touch include_stamp Making include_stamp in paw_kinetic /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I../include/ -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies cp -p paw_energy_kin_atom.fh paw_matrix_kin_data.fh /build/reproducible-path/nwchem-7.2.3/build-mpich/src/include touch include_stamp Making include_stamp in paw_vloc /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies cp -p paw_energy_vloc_atom.fh /build/reproducible-path/nwchem-7.2.3/build-mpich/src/include touch include_stamp Making include_stamp in paw_ion_potential /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I../include/ -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies cp -p paw_energy_ion_atom.fh /build/reproducible-path/nwchem-7.2.3/build-mpich/src/include touch include_stamp Making include_stamp in paw_core /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I../include/ -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies cp -p paw_energy_core_atom.fh /build/reproducible-path/nwchem-7.2.3/build-mpich/src/include touch include_stamp Making include_stamp in paw_hartree /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I../include/ -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies cp -p paw_energy_hartree_atom.fh /build/reproducible-path/nwchem-7.2.3/build-mpich/src/include touch include_stamp Making include_stamp in paw_comp_pot /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies cp -p paw_matrix_comp_pot.fh paw_pot_comp_data.fh /build/reproducible-path/nwchem-7.2.3/build-mpich/src/include touch include_stamp Making include_stamp in paw_mult /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies cp -p paw_mult_data.fh /build/reproducible-path/nwchem-7.2.3/build-mpich/src/include touch include_stamp Making include_stamp in paw_nonlocal /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in paw_density /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in paw_xc /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies cp -p paw_xc.fh /build/reproducible-path/nwchem-7.2.3/build-mpich/src/include touch include_stamp Making include_stamp in paw_force /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies cp -p paw_force_data.fh /build/reproducible-path/nwchem-7.2.3/build-mpich/src/include touch include_stamp Making include_stamp in paw_Grsm_list /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in paw_psi /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in cpsd /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in cgsd /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I../../nwpwlib/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in cell_optimize /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp touch include_stamp Making include_stamp in band /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies Making include_stamp in minimizer /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in structure /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in cpsd /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in cell_optimize /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in kbpp /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in makepsi /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in lib /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies Making include_stamp in cpsp /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in ke /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in coulomb /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in electron /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in psi /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in hfx /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in Grsm_list /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in borbs /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp touch include_stamp Making include_stamp in dplot /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in analysis /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies Making include_stamp in APC /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp touch include_stamp touch include_stamp Making include_stamp in ofpw /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies Making include_stamp in minimizer /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I../../nwpwlib/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in cpsd /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in lib /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies Making include_stamp in chi /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in electron /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in ke /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in WGC /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp touch include_stamp touch include_stamp touch include_stamp Making include_stamp in /build/reproducible-path/nwchem-7.2.3/build-mpich/src/fft /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies Making include_stamp in pfft1.0 /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies Making include_stamp in fftpack /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in pfft /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp touch include_stamp Making include_stamp in pfftwrap /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp touch include_stamp Making include_stamp in /build/reproducible-path/nwchem-7.2.3/build-mpich/src/python /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/include/python3.12 -I/usr/include/python3.12 -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in /build/reproducible-path/nwchem-7.2.3/build-mpich/src/analyz /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in /build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwmd /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies cp -p nwmd_constants.fh md_common.fh /build/reproducible-path/nwchem-7.2.3/build-mpich/src/include touch include_stamp Making include_stamp in /build/reproducible-path/nwchem-7.2.3/build-mpich/src/cafe /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in /build/reproducible-path/nwchem-7.2.3/build-mpich/src/space /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in /build/reproducible-path/nwchem-7.2.3/build-mpich/src/drdy /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in /build/reproducible-path/nwchem-7.2.3/build-mpich/src/vscf /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in /build/reproducible-path/nwchem-7.2.3/build-mpich/src/qmmm /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in /build/reproducible-path/nwchem-7.2.3/build-mpich/src/qmd /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies cp -p ../util/util_params.fh /build/reproducible-path/nwchem-7.2.3/build-mpich/src/include touch include_stamp Making include_stamp in /build/reproducible-path/nwchem-7.2.3/build-mpich/src/etrans /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in /build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I./include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies Making include_stamp in include /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in diis /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I../include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in diis2 /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I../include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in gradients /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I../include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in ccsd /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I../include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in ccsd_lambda /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I../include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in eomccsd /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I../include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in ccsd_t /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I../include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in cr-eomccsd_t /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I../include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in lrh /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I../include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in emb /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I../include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in ccd /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I../include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in lccd /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I../include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in lccsd /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I../include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in qcisd /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I../include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in cc3 /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I../include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in mbpt1 /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I../include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in mbpt2 /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I../include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in mbpt3 /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I../include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in mbpt4 /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I../include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in cis /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I../include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in cisd /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I../include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in cisdt /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I../include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in cisdtq /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I../include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in ccsd_act /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I../include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in eomccsd_act /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I../include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in cr_eomccsd_t_act /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I../include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in sort /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I../include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in ducc /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I../include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in ucc4 /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I../include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in eaccsd /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I../include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in ipccsd /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I../include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in ccsdt /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I../include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in ccsdt_lambda /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I../include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in eomccsdt /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I../include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in ccsd_alpha /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I../include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in ccsd_beta /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I../include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in ccsd_yr /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I../include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in response /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I../include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in mrcc /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I../include -I./include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies Making include_stamp in include /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in ccsd /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I../../include -I../include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in ccsd_sub /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I../../include -I../include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in ccsd_t /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I../../include -I../include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in uss /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I../../include -I../include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp touch include_stamp touch include_stamp Making include_stamp in /build/reproducible-path/nwchem-7.2.3/build-mpich/src/bq make[4]: 'include_stamp' is up to date. Making include_stamp in /build/reproducible-path/nwchem-7.2.3/build-mpich/src/mm /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies cp -p mm.fh mm_params.fh /build/reproducible-path/nwchem-7.2.3/build-mpich/src/include touch include_stamp Making include_stamp in /build/reproducible-path/nwchem-7.2.3/build-mpich/src/cons make[4]: 'include_stamp' is up to date. Making include_stamp in /build/reproducible-path/nwchem-7.2.3/build-mpich/src/perfm make[4]: 'include_stamp' is up to date. Making include_stamp in /build/reproducible-path/nwchem-7.2.3/build-mpich/src/dntmc /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in /build/reproducible-path/nwchem-7.2.3/build-mpich/src/dangchang /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in /build/reproducible-path/nwchem-7.2.3/build-mpich/src/ccca /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I../basis -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in /build/reproducible-path/nwchem-7.2.3/build-mpich/src/dimqm /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I../nwdft/include -I../ddscf -I../util -I../nwdft/grid -I../NWints/hondo -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies cp -p dimqm.fh dimqm_constants.fh /build/reproducible-path/nwchem-7.2.3/build-mpich/src/include touch include_stamp Making include_stamp in /build/reproducible-path/nwchem-7.2.3/build-mpich/src/fcidump /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies touch include_stamp Making include_stamp in /build/reproducible-path/nwchem-7.2.3/build-mpich/src/gwmol /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I./ -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies cp -p ../nwdft/include/cdft.fh ../nwdft/grid/cgridfile.fh /build/reproducible-path/nwchem-7.2.3/build-mpich/src/include touch include_stamp Making include_stamp in /build/reproducible-path/nwchem-7.2.3/build-mpich/src/64to32blas GNUmakefile:27: warning: overriding recipe for target 'sngl_to_dbl' ../config/makelib.h:307: warning: ignoring old recipe for target 'sngl_to_dbl' GNUmakefile:27: warning: overriding recipe for target 'dbl_to_sngl' ../config/makelib.h:307: warning: ignoring old recipe for target 'dbl_to_sngl' GNUmakefile:27: warning: overriding recipe for target '64_to_32' ../config/makelib.h:307: warning: ignoring old recipe for target '64_to_32' GNUmakefile:27: warning: overriding recipe for target '32_to_64' ../config/makelib.h:307: warning: ignoring old recipe for target '32_to_64' /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies GNUmakefile:27: warning: overriding recipe for target 'sngl_to_dbl' ../config/makelib.h:307: warning: ignoring old recipe for target 'sngl_to_dbl' GNUmakefile:27: warning: overriding recipe for target 'dbl_to_sngl' ../config/makelib.h:307: warning: ignoring old recipe for target 'dbl_to_sngl' GNUmakefile:27: warning: overriding recipe for target '64_to_32' ../config/makelib.h:307: warning: ignoring old recipe for target '64_to_32' GNUmakefile:27: warning: overriding recipe for target '32_to_64' ../config/makelib.h:307: warning: ignoring old recipe for target '32_to_64' touch include_stamp Making libraries in basis Compiling basis.F... Compiling bas_input.F... Compiling bas_contrib.F... Compiling bas_checksum.F... Compiling basisP.F... Compiling bas_blas.F... Compiling bas_blasP.F... Compiling bas_vec_info.F... bas_checksum.F:45:43: 44 | call checksum_update(ltob, bas_spherical(basis)) | 2 45 | call checksum_update(itob*ndbs_head, infbs_head(1,basis)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). basis.F:2081:62: 2057 | status = status .and. rtdb_put(rtdb,tmp,mt_int,1,ntagsin) | 2 ...... 2081 | status = status .and. rtdb_put(rtdb,tmp,mt_dbl,nexcf,excfin(1)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). basis.F:1125:39: 1125 | & rtdb, tmp, mt_dbl, nexcf, dbl_mb(mb_exndcf(1,basis))) | 1 ...... 2722 | if (rtdb_get(rtdb, 'basis:nbasis', MT_INT, 1, nbasis_rtdb)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwcutil.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwcutil.a basis.o bas_input.o bas_contrib.o bas_checksum.o basisP.o bas_blas.o bas_blasP.o bas_vec_info.o ar: creating /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwcutil.a ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwcutil.a Making libraries in geom Compiling geom.F... Compiling geom_input.F... Compiling geom_input2.F... Compiling geom_3d.F... Compiling geom_2d.F... Compiling geom_1d.F... Compiling geom_numcore.F... Compiling geom_checksum.F... Compiling geom_print_ecce.F... Compiling geom_freeze.F... Compiling geom_fragment.F... Compiling geom_getsym.F... geom_numcore.F:107:51: 100 | if(rtdb_get(rtdb, key, mt_int, 1, num_elem)) then | 2 ...... 107 | if(rtdb_get(rtdb, key, mt_int, num_elem, tagfrz)) then | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) geom_numcore.F:112:54: 100 | if(rtdb_get(rtdb, key, mt_int, 1, num_elem)) then | 2 ...... 112 | if(rtdb_get(rtdb, key, mt_int, num_elem, numfrz)) then | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) geom_freeze.F:54:49: 50 | if (rtdb_get(rtdb, a_name , MT_LOG, 1, status)) then | 2 ...... 54 | else if (rtdb_get(rtdb, c_name, MT_INT, 1, ncore)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). Compiling geom_hnd.F... geom_input.F:361:57: 249 | if (.not. rtdb_put(rtdb, 'prop:ofinite',mt_log,1,ofinite)) | 2 ...... 361 | if (.not.rtdb_put(rtdb,'geom:istart',MT_INT,1,istart)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). geom_input.F:746:11: 706 | if (rtdb_get(rtdb, 'qcharge', MT_DBL, 1, qcharge)) then | 2 ...... 746 | D dont_verifygeom)) dont_verifygeom=.false. | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). geom_hnd.F:4628:12: 4627 | 120 DO 260 NR=1,N2 | 2 4628 | IK=IA(NR+1)+NR | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) geom.F:1106:11: 1102 | s = s .and. rtdb_put(rtdb, tmp, mt_int, 1, ncenter(geom)) | 2 ...... 1106 | $ coords(1,1,geom)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). geom_hnd.F:5062:40: 5062 | 20 if (parallel) call ga_brdcst(323, status, | 1 ...... 5141 | if (parallel) call ga_brdcst(32, a, | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). geom.F:602:11: 357 | if (rtdb_get(rtdb, 'geometry:ngeom', mt_int, 1, ngeom_rtdb)) | 2 ...... 602 | $ coords(1,1,geom)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). geom.F:2407:30: 2407 | geom_isbq = inp_compare(0,tag,'bq') | 1 ...... 3367 | if (inp_compare(.false.,buf(1:4),elements(ind)(1:4))) then | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwcutil.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwcutil.a geom.o geom_input.o geom_input2.o geom_3d.o geom_2d.o geom_1d.o geom_numcore.o geom_checksum.o geom_print_ecce.o geom_freeze.o geom_fragment.o geom_getsym.o geom_hnd.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwcutil.a Making libraries in inp Compiling c_inp.c... Compiling hnd_rdfree.F... Compiling inp.F... Compiling inp_irange.F... Compiling inp_ilist.F... inp.F:27:19: 27 | data xback /'\\'/ ! Backslash ... note backslash for cpp | 1 Warning: Initialization string at (1) was truncated to fit the variable (1/2) inp.F:1370:37: 1369 | do i = 1, 3*max_width+80+6 | 2 1370 | csave(i,save_level) = cdata(i) | 1 Warning: Array reference at (1) out of bounds (3158 > 1) in loop beginning at (2) inp.F:1373:37: 1372 | do i = 1, 9+4*max_field | 2 1373 | isave(i,save_level) = idata(i) | 1 Warning: Array reference at (1) out of bounds (2061 > 1) in loop beginning at (2) inp.F:1407:15: 1406 | do i = 1, 3*max_width+80+6 | 2 1407 | cdata(i) = csave(i,save_level) | 1 Warning: Array reference at (1) out of bounds (3158 > 1) in loop beginning at (2) inp.F:1410:15: 1409 | do i = 1, 9+4*max_field | 2 1410 | idata(i) = isave(i,save_level) | 1 Warning: Array reference at (1) out of bounds (2061 > 1) in loop beginning at (2) Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwcutil.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwcutil.a c_inp.o hnd_rdfree.o inp.o inp_irange.o inp_ilist.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwcutil.a Making libraries in input Compiling input_parse.F... Compiling input_mem.F... Compiling memory_input.F... Compiling input_set.F... Compiling input_title.F... Compiling get_inp_file.F... Compiling memory_def.F... Compiling speech_input.F... input_set.F:173:12: 170 | $ int_mb(i_values)) | 2 ...... 173 | $ dbl_mb(i_values)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). input_mem.F:66:33: 63 | call brdcst(Msg_HeapMem, heap_size, mitob1, 0) | 2 ...... 66 | call brdcst(Msg_StkMem, overify, mitob1, 0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwctask.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwctask.a input_parse.o input_mem.o memory_input.o input_set.o input_title.o get_inp_file.o memory_def.o speech_input.o ar: creating /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwctask.a ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwctask.a Making libraries in pstat Compiling pstat_init.F... Compiling pstat_term.F... Compiling pstat_alloc.F... Compiling pstat_on.F... Compiling pstat_off.F... Compiling pstat_pr_all.F... Compiling pstat_free.F... Compiling pstat_pr_han.F... Compiling pstat_pr_det.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwcutil.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwcutil.a pstat_init.o pstat_term.o pstat_alloc.o pstat_on.o pstat_off.o pstat_pr_all.o pstat_free.o pstat_pr_han.o pstat_pr_det.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwcutil.a Making libraries in rtdb Compiling rtdb_seq.c... Making all in hdbm rtdb_seq.c:1192:25: warning: argument 2 of type 'char *' declared as a pointer [-Warray-parameter=] 1192 | char* fname) | ~~~~~~^~~~~ In file included from rtdb_seq.c:42: rtdb.h:166:42: note: previously declared as an array 'char[36]' 166 | extern int rtdb_seq_getfname(const int, char [36]); | ^~~~~~~~~ Compiling rtdb_f2c.c... Compiling rtdb.c... Compiling context.c... Compiling context_f2c.c... rtdb_f2c.c: In function 'rtdb_getfname_': rtdb_f2c.c:170:69: warning: format '%ld' expects argument of type 'long int', but argument 3 has type 'size_t' {aka 'unsigned int'} [-Wformat=] 170 | (void) fprintf(stderr, "rtdb_fname: mbuf is too small, need=%ld\n",strlen(mbuf)); | ~~^ ~~~~~~~~~~~~ | | | | | size_t {aka unsigned int} | long int | %d rtdb.c: In function 'rtdb_broadcast': rtdb.c:91:11: warning: unused variable 'type' [-Wunused-variable] 91 | Integer type = msg_type; | ^~~~ rtdb.c: At top level: rtdb.c:179:25: warning: argument 2 of type 'char *' declared as a pointer [-Warray-parameter=] 179 | char* fname) | ~~~~~~^~~~~ In file included from rtdb.c:4: rtdb.h:145:38: note: previously declared as an array 'char[36]' 145 | extern int rtdb_getfname(const int, char [36]); | ^~~~~~~~~ context.c:135:13: warning: 'context_print' defined but not used [-Wunused-function] 135 | static void context_print() | ^~~~~~~~~~~~~ Compiling hdbm.c... hdbm.c: In function 'datum_fread': hdbm.c:305:58: warning: format '%lu' expects argument of type 'long unsigned int', but argument 3 has type 'size_t' {aka 'unsigned int'} [-Wformat=] 305 | fprintf(stderr, "datum_fread: failed to malloc %lu\n", size); | ~~^ ~~~~ | | | | | size_t {aka unsigned int} | long unsigned int | %u hdbm.c:314:61: warning: format '%lu' expects argument of type 'long unsigned int', but argument 3 has type 'size_t' {aka 'unsigned int'} [-Wformat=] 314 | fprintf(stderr, "datum_fread: failed to read data %lu\n", size); | ~~^ ~~~~ | | | | | size_t {aka unsigned int} | long unsigned int | %u Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwcutil.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwcutil.a hdbm.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwcutil.a Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwcutil.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwcutil.a rtdb_seq.o rtdb_f2c.o rtdb.o context.o context_f2c.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwcutil.a Making libraries in task Compiling task_energy.F... Compiling task_gradient.F... Compiling task_optimize.F... Compiling task_freq.F... Compiling task_hessian.F... Compiling task_dynamics.F... Compiling task_thermo.F... Compiling task_et.F... Compiling task_save_state.F... Compiling task.F... Compiling task_input.F... Compiling task_shell_input.F... Compiling task_num_grad.F... Compiling task_vscf.F... Compiling task_property.F... Compiling task_dntmc.F... Compiling task_bsse.F... Compiling task_jefftce.F... Compiling task_ncc.F... Compiling task_rfcf.F... Compiling task_gwmol.F... task_freq.F:131:58: 63 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) | 2 ...... 131 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). task_dynamics.F:94:61: 68 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) | 2 ...... 94 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). task_thermo.F:80:61: 59 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) | 2 ...... 80 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). task_dntmc.F:77:61: 61 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) | 2 ...... 77 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). task_et.F:46:57: 40 | if (.not. rtdb_put(rtdb, 'task:et', mt_dbl, 1, Vba)) | 2 ...... 46 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, status)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). task.F:180:50: 180 | if (rtdb_get(rtdb, 'task:debug', mt_log, 1, odebug)) | 1 ...... 582 | if (.not.rtdb_get(rtdb,'task:shell range',mt_int,3,range)) then | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). task_rfcf.F:117:61: 80 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) | 2 ...... 117 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). task_gwmol.F:82:53: 74 | if (rtdb_get(rtdb, 'dft:rodft', mt_log, 1, rodft)) | 2 ...... 82 | if (.not.rtdb_get(rtdb, 'dft:ipol', mt_int, 1, ipol)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). task_gwmol.F:131:58: 41 | if (.not. rtdb_put( rtdb, 'task:status', mt_log, 1, .false.)) | 2 ...... 131 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cputime)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). task_hessian.F:246:53: 180 | if (.not. rtdb_get(rtdb,'bsse',mt_log,1,task_bsse)) | 2 ...... 246 | if (.not.rtdb_get(rtdb,'xtb:verb',mt_int,1,verb)) verb=1 | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). task_hessian.F:247:53: 184 | if (.not. rtdb_put(rtdb,'bsse',mt_log,1,.false.)) | 2 ...... 247 | if (.not.rtdb_put(rtdb,'xtb:verb',mt_int,1,0)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). task_gradient.F:560:50: 320 | $ numerical)) numerical = .false. | 2 ...... 560 | if (.not. rtdb_get(rtdb, key, mt_dbl, 1, energy)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). task_gradient.F:66:57: 66 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) | 1 ...... 567 | if (.not. rtdb_put(rtdb, 'task:dipole', mt_dbl,3,dipole(1))) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). task_energy.F:284:59: 281 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) | 2 ...... 284 | if (.not.rtdb_get(rtdb,'dft:which_mp2',mt_int,1,which_mp2)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). task_energy.F:68:57: 68 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) | 1 ...... 467 | if (.not. rtdb_put(rtdb, 'task:dipole', mt_dbl, 3, dipole)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). task_energy.F:151:57: 151 | if (.not. rtdb_put(rtdb, 'task:energy', mt_dbl, 1, energy)) | 1 ...... 467 | if (.not. rtdb_put(rtdb, 'task:dipole', mt_dbl, 3, dipole)) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) task_energy.F:160:58: 160 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) | 1 ...... 467 | if (.not. rtdb_put(rtdb, 'task:dipole', mt_dbl, 3, dipole)) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) task_energy.F:163:59: 163 | if (.not. rtdb_put(rtdb, 'task:walltime', mt_dbl, 1, wall)) | 1 ...... 467 | if (.not. rtdb_put(rtdb, 'task:dipole', mt_dbl, 3, dipole)) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) task_vscf.F:98:52: 72 | if (.not. rtdb_get(rtdb,'vscf:freq_done',mt_log,1,freq_done)) | 2 ...... 98 | if (.not. rtdb_get(rtdb,'vscf:ngrid',mt_int,1,ngrid)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). task_vscf.F:156:58: 58 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) | 2 ...... 156 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). task_num_grad.F:285:52: 185 | if (.not.rtdb_get(rtdb,'gradient:usegroups',MT_LOG,1,use_groups)) | 2 ...... 285 | if (.not. rtdb_get(rtdb, ename, mt_dbl, 1, eref)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). task_num_grad.F:506:58: 467 | if (.not. rtdb_put(rtdb, gname, mt_dbl, natoms3, dbl_mb(k_grad))) | 2 ...... 506 | if (.not. rtdb_put(rtdb,'scf:converged',mt_log,1,.false.)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). task_optimize.F:160:63: 123 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) | 2 ...... 160 | if (.not. rtdb_put(rtdb,'driver:modsad',mt_int, 1, 0)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). task_bsse.F:452:51: 438 | if (.not. rtdb_put(rtdb, 'dft:mult', mt_int, 1, mult)) | 2 ...... 452 | if (.not. rtdb_put(rtdb,'charge',mt_dbl,1,charge)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). task_bsse.F:587:49: 424 | if (.not. rtdb_get(rtdb,'bsse:first_j',mt_log,1,first_j)) | 2 ...... 587 | if (.not.rtdb_get( rtdb, ctmp, mt_int, 1, natoms)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). task_bsse.F:550:53: 438 | if (.not. rtdb_put(rtdb, 'dft:mult', mt_int, 1, mult)) | 2 ...... 550 | if (.not. rtdb_put( rtdb, ctmp, mt_int, nmon, mon_atm )) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) task_bsse.F:554:62: 438 | if (.not. rtdb_put(rtdb, 'dft:mult', mt_int, 1, mult)) | 2 ...... 554 | if (.not. rtdb_put( rtdb, ctmp, mt_int,mx_atm*mx_atm, mon)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) task_bsse.F:562:53: 438 | if (.not. rtdb_put(rtdb, 'dft:mult', mt_int, 1, mult)) | 2 ...... 562 | if (.not. rtdb_put( rtdb, ctmp, mt_int ,nmon, mmon)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwctask.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwctask.a task_energy.o task_gradient.o task_optimize.o task_freq.o task_hessian.o task_dynamics.o task_thermo.o task_et.o task_save_state.o task.o task_input.o task_shell_input.o task_num_grad.o task_vscf.o task_property.o task_dntmc.o task_bsse.o task_jefftce.o task_ncc.o task_rfcf.o task_gwmol.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwctask.a Making libraries in symmetry Compiling dosymops.F... Compiling gensym.f... Compiling gensym_extra.F... Compiling sym_vec_sym.F... Compiling ludcmp.F... Compiling mprint.f... Compiling opprint.f... Compiling sym_put_geom.F... Compiling spgen.F... Compiling sym_map.F... Compiling sym_nwc.F... Compiling sym_apply_op.F... Compiling sym_get_cart.F... Compiling sym_grp_name.F... Compiling sym_ap_cart.F... Compiling sym_cent_map.F... Compiling sym_num_ops.F... Compiling sym_ops_get.F... Compiling sym_op_get.F... Compiling sym_pr_all.F... Compiling sym_geom_prj.F... Compiling cross_prod.F... Compiling sym_op_cname.F... Compiling sym_pr_ops.F... Compiling deter3.F... Compiling sym_op_clsfy.F... Compiling sym_tr_bs_op.F... Compiling sym_bs_irrep.F... Compiling sym_op_type.F... Compiling sym_char_tab.F... Compiling sym_pr_ctab.F... Compiling sym_inv_op.F... Compiling sym_mo_adapt.F... Compiling sym_g_sym.F... Compiling wrcell.F... Compiling dctr.f... Compiling sym_irrepname.F... Compiling sym_abelian.F... Compiling sym_mol.F... sym_mo_adapt.F:324:30: 323 | call ga_igop(msg_sym_1, nmixed, 1, '+') | 2 324 | call ga_igop(msg_sym_2, irs, nvec, '+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling sym_sym.F... Compiling sym_mo_ap_op.F... Compiling sym_bas_op.F... Compiling sym_bs_ir_id.F... Compiling sym_sh_pair.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwcutil.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwcutil.a dosymops.o gensym.o gensym_extra.o sym_vec_sym.o ludcmp.o mprint.o opprint.o sym_put_geom.o spgen.o sym_map.o sym_nwc.o sym_apply_op.o sym_get_cart.o sym_grp_name.o sym_ap_cart.o sym_cent_map.o sym_num_ops.o sym_ops_get.o sym_op_get.o sym_pr_all.o sym_geom_prj.o cross_prod.o sym_op_cname.o sym_pr_ops.o deter3.o sym_op_clsfy.o sym_tr_bs_op.o sym_bs_irrep.o sym_op_type.o sym_char_tab.o sym_pr_ctab.o sym_inv_op.o sym_mo_adapt.o sym_g_sym.o wrcell.o dctr.o sym_irrepname.o sym_abelian.o sym_mol.o sym_sym.o sym_mo_ap_op.o sym_bas_op.o sym_bs_ir_id.o sym_sh_pair.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwcutil.a Making libraries in util Compiling output.f... Compiling errquit.F... Compiling ffflush.F... Compiling print_center.F... Compiling util_flush.F... Compiling util_sgroup.F... Compiling util_host.c... Compiling util_date.c... Compiling input_echo.F... Compiling util_transpose.F... Compiling ga_iter_diag.F... Compiling ga_maxelt.F... Compiling nga_idamax.F... Compiling ga_pcg_min.F... Compiling ga_orth_vec.F... Compiling line_search.F... Compiling ga_ran_fill.F... Compiling ga_mix.F... Compiling ga_list.F... Compiling ga_it_proj.F... Compiling ga_screen.F... Compiling ga_get_diag.F... Compiling fortchar.c... Compiling seq_output.F... Compiling ga_mat2col.F... Compiling util_ch_brd.F... Compiling two_ind_trn.F... Compiling util_pname.F... ga_ran_fill.F:40:53: 35 | call ga_put(g_a, ibot, itop, j, j, buf, bufsiz) | 2 ...... 40 | call ga_put(g_a, ibot, itop, j, j, zbuf, bufsiz) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Compiling sread.F... Compiling swrite.F... Compiling banner.f... Compiling util_print.F... cp util_v_stub.F util_version.F Compiling util_module_avail.F... Compiling util_nwchem_version.F... swrite.F:17:62: 17 | if (left.ne.0) call errquit('swrite: left .ne. 0',left, DISK_ERR) | 1 ...... 25 | 20 call errquit('sswrit: error writing to unit ', itape, DISK_ERR) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(4)). Compiling util_nwchem_paper.F... Compiling util_ga_version.F... util_ch_brd.F:35:42: 31 | call ga_brdcst(type, ls, mitob1, origin) | 2 ...... 35 | if (ls .gt. 0) call ga_brdcst(type, c, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling util_nwchem_srcdir.F... Compiling utilc_nwchem_srcdir.c... Compiling mk_fit_xf.F... Compiling int_2c_ga.F... Compiling ma_solve.F... Compiling ga_local_mdot.F... Compiling util_cpusec.F... Compiling util_wallsec.F... Compiling gather.f... Compiling scatter.f... Compiling ga_trace_dg.F... Compiling lcopy.f... Compiling util_legal.F... Compiling util_file_name.F... Compiling util_io_unit.F... Compiling util_speak.c... Compiling util_rtdb_speak.F... Compiling util_file_copy.c... Compiling util_file_unlink.c... Compiling util_system.c... Compiling util_sleep.c... Compiling util_rtdb_state.F... Compiling ecce_print.c... Compiling util_random.F... Compiling util_job.F... Compiling util_getenv.F... util_system.c: In function 'util_system_': util_system.c:40:16: warning: unused variable 'Siginit' [-Wunused-variable] 40 | void (*Siginit)(); | ^~~~~~~ util_system.c:39:9: warning: unused variable 'i' [-Wunused-variable] 39 | int i; | ^ util_file_copy.c: In function 'util_file_parallel_copy': util_file_copy.c:86:34: warning: unused variable 'msgbuf' [-Wunused-variable] 86 | Integer nread, msgnread=44,msgbuf=45,msglen=sizeof(Integer),node0=0; | ^~~~~~ util_file_copy.c:86:22: warning: unused variable 'msgnread' [-Wunused-variable] 86 | Integer nread, msgnread=44,msgbuf=45,msglen=sizeof(Integer),node0=0; | ^~~~~~~~ Compiling util_getarg.F... util_sgroup.F:168:54: 166 | if(.not.rtdb_put(rtdb,'dft:largenode',mt_log,1,.true.)) | 2 167 | & call errquit('util_sggo: rtdb_put nodisk failed',1,RTDB_ERR) 168 | if (.not. rtdb_put(rtdb, 'dft:noio', mt_int, 1, 1)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). Compiling util_nwchemrc.F... Compiling util_md.F... Compiling util_md_c.c... Compiling util_md_sockets.c... Compiling dgewr.F... ga_local_mdot.F:148:36: 63 | call dfill(nva*nvb, 0.0d0, dbl_mb(k_work), 1) | 2 ...... 148 | call dfill(nva*nvb, 0.0d0, dcpl_mb(k_work), 1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Compiling atoi.F... Compiling indint.F... Compiling util_wall_remain.c... Compiling ga_normf.F... Compiling corr_mk_ref.F... Compiling nw_inp_from_file.F... Compiling bgj.F... Compiling movecs_ecce.F... Compiling get_density.F... Compiling moeig_read.F... Compiling util_debug.c... Compiling util_erf.F... Compiling util_cflush.c... Compiling util_ascii_plot.F... movecs_ecce.F:122:38: 120 | call ecce_print1(ceval, mt_dbl, eval, nmo) | 2 121 | call ecce_print1(cocc, mt_dbl, occ, nmo) 122 | call ecce_print1(csym, mt_int, sym, nmo) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). Compiling util_length_scale.F... Compiling ga_it2.F... Compiling ga_lkain_ext.F... Compiling ma_print.F... Compiling freeze_input.F... Compiling ga_extra.F... Compiling util_test.F... Compiling util_ga_test.F... Compiling util.c... Compiling util_patch_test.F... Compiling util_ndim_test.F... Compiling util_perf_test.F... Compiling util_test_lu.F... bgj.F:399:60: 69 | & 1, itype)) then | 2 ...... 399 | if(.not.rtdb_get(bgj_rtdb,'dft:dontcare',mt_log, 1,dontcare)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). Compiling util_test_eig.F... freeze_input.F:83:51: 59 | if (.not. rtdb_put(rtdb, key, mt_log, 1, .true.)) | 2 ...... 83 | if(.not. rtdb_put(rtdb, key, mt_int, 1, num_elem)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). corr_mk_ref.F:384:14: 156 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) | 2 ...... 384 | $ NFrzVir) ) Then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). Compiling util_dra_test.F... Compiling util_eaf_test.F... moeig_read.F:69:45: 67 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, mitob1, 0) ! Propagate status | 2 68 | if (ok .eq. 1) then 69 | call ga_brdcst(Msg_Vec_EVal+MSGDBL, evals, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). Compiling util_sf_test.F... Compiling ga_lkain_2cpl3.F... Compiling util_io.F... Compiling util_xyz.F... Compiling util_ma.F... Compiling util_mpinap.c... Compiling ga_lkain_2cpl3_ext.F... util_md.F:118:37: 101 | if(lpara) call ga_dgop(mag_d08,xt,3,'+') | 2 ...... 118 | if(lpara) call ga_dgop(mag_d09,rms0,1,'+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) util_md.F:184:37: 101 | if(lpara) call ga_dgop(mag_d08,xt,3,'+') | 2 ...... 184 | if(lpara) call ga_dgop(mag_d11,rms1,1,'+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) util_md.F:257:37: 101 | if(lpara) call ga_dgop(mag_d08,xt,3,'+') | 2 ...... 257 | if(lpara) call ga_dgop(mag_d09,rms0,1,'+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) util_md.F:323:37: 101 | if(lpara) call ga_dgop(mag_d08,xt,3,'+') | 2 ...... 323 | if(lpara) call ga_dgop(mag_d11,rms1,1,'+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling util_dgeev.F... Compiling util_nwsort.F... Compiling util_mygabcast.c... util_dra_test.F:101:38: 101 | call ga_put(g_a, 1, n, j, j, a(1, j), n) | 1 ...... 236 | call ga_put(g_a, 1, n, j, j, a(1, j), n) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). util_dra_test.F:162:18: 162 | call ga_add(1, g_a, -1, g_b, g_b) | 1 ...... 272 | call ga_add(1d0, g_a, -1d0, g_b, g_b) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). util_dra_test.F:162:26: 162 | call ga_add(1, g_a, -1, g_b, g_b) | 1 ...... 272 | call ga_add(1d0, g_a, -1d0, g_b, g_b) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). Compiling util_getppn.c... util_eaf_test.F:371:30: 190 | $ DMAP(iter), | 2 ...... 371 | ierr = eaf_write(fd, offset, buf, nwrite) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). util_eaf_test.F:371:38: 191 | $ buf(1), buf_sz)) | 2 ...... 371 | ierr = eaf_write(fd, offset, buf, nwrite) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). util_eaf_test.F:387:29: 219 | $ DMAP(iter), | 2 ...... 387 | ierr = eaf_read(fd, offset, buf, nwrite) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). util_eaf_test.F:387:37: 220 | $ buf2(1), buf_sz)) | 2 ...... 387 | ierr = eaf_read(fd, offset, buf, nwrite) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). Compiling util_units.F... Compiling util_align.F... Compiling util_intrsc2008.F... Compiling util_fadvise.c... ./util_scalapack_info.bash ga_lkain_2cpl3.F:111:34: 95 | & converge_precond)) | 2 ...... 111 | & acc)) acc = 1d-4*tol | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). ga_lkain_2cpl3.F:1259:22: 347 | if (odebug) call ga_print(g_a) | 2 ...... 1259 | call ga_print(g_x) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) ga_lkain_2cpl3.F:1275:22: 347 | if (odebug) call ga_print(g_a) | 2 ...... 1275 | call ga_print(g_x) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) ga_lkain_2cpl3.F:1301:22: 347 | if (odebug) call ga_print(g_a) | 2 ...... 1301 | call ga_print(g_x) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) util_patch_test.F:626:42: 626 | call ga_fill_patch(g_a, 2,n/2, 2,n, val) | 1 ...... 1115 | call ga_fill_patch(g_a, 2,n/2, 2,n, val) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). util_patch_test.F:629:38: 629 | call ga_get(g_a, 1,n/2, j,j, buf,n/2) | 1 ...... 1118 | call ga_get(g_a, 1,n/2, j,j, buf,n/2) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). util_patch_test.F:649:33: 649 | call ga_put(g_a,1,n,j,j,a(1,j),n) | 1 ...... 1138 | call ga_put(g_a,1,n,j,j,a(1,j),n) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). util_patch_test.F:785:60: 785 | call ga_scale_patch(g_b, bilo,bilo+n/2,bjlo, bjlo+n/3,val) | 1 ...... 1275 | call ga_scale_patch(g_b, bilo,bilo+n/2,bjlo, bjlo+n/3,val) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). util_patch_test.F:821:24: 821 | call ga_add_patch(alpha, g_a, ailo,ailo+n/2, ajlo, ajlo+n/3, | 1 ...... 1312 | call ga_add_patch(alpha, g_a, ailo,ailo+n/2, ajlo, ajlo+n/3, | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). util_patch_test.F:822:25: 822 | $ beta, g_b, bilo,bilo+n/2, bjlo, bjlo+n/3, | 1 ...... 1313 | $ beta, g_b, bilo,bilo+n/2, bjlo, bjlo+n/3, | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). util_patch_test.F:403:36: 403 | call ga_matmul_patch('n','n', 1d0, 0d0, | 1 ...... 890 | call ga_matmul_patch('n','n', (1d0,0d0), (0d0,0d0), | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). util_patch_test.F:403:41: 403 | call ga_matmul_patch('n','n', 1d0, 0d0, | 1 ...... 890 | call ga_matmul_patch('n','n', (1d0,0d0), (0d0,0d0), | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). Compiling ga_conjg.F... Compiling nwmolden.F... Compiling ao_1prdm_read.F... Compiling ao_1prdm_write.F... Compiling util_strips.F... Compiling util_poltensor.F... ga_it2.F:969:55: 966 | call ga_put(g_a, 1, nsub-1, 1, nsub-1, a, maxmaxsub) | 2 ...... 969 | call ga_put(g_a, 1, nsub-1, 1, nsub-1, za, maxmaxsub) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). ga_it2.F:993:51: 987 | $ call ga_get(g_c, 1, nsub-1, 1, 1, c, 1) | 2 ...... 993 | $ call ga_get(g_c, 1, nsub-1, 1, 1, zc, 1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). ga_it2.F:994:32: 988 | call ga_brdcst(1, c, mdtob_nsub1, 0) | 2 ...... 994 | call ga_brdcst(1, zc, 2*mdtob_nsub1, 0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). ga_it2.F:1022:36: 1009 | call ga_add_patch( c(isub), g_y, 1, n, isub, isub, | 2 ...... 1022 | call ga_add_patch( zc(isub), g_y, 1, n, isub, isub, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). ga_it2.F:1039:35: 923 | call ga_scale(g_delta, mone) | 2 ...... 1039 | call ga_scale(g_delta, trust/rmax) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). ga_it2.F:124:53: 124 | call ga_get(g_x, i, i, ivec, ivec, x, 1) | 1 ...... 987 | $ call ga_get(g_c, 1, nsub-1, 1, 1, c, 1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) ga_it2.F:126:53: 126 | call ga_put(g_x, i, i, ivec, ivec, x, 1) | 1 ...... 966 | call ga_put(g_a, 1, nsub-1, 1, nsub-1, a, maxmaxsub) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) ga_it2.F:1286:55: 472 | if (.not.rtdb_get(rtdb,'cphf:acc',mt_dbl,1,acc)) acc=1d-4*tol | 2 ...... 1286 | if (.not.rtdb_get(rtdb,'solver:restart',mt_int,1,restr)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). ga_it2.F:189:41: 189 | call ga_put(g_a, i, i, i, i, 0.5*dble(i), 1) | 1 ...... 966 | call ga_put(g_a, 1, nsub-1, 1, nsub-1, a, maxmaxsub) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) ga_it2.F:1324:60: 596 | if (.not. rtdb_put(rtdb, 'lkain:rmax', mt_dbl, 1, rmax)) | 2 ...... 1324 | if (.not. rtdb_put(rtdb, 'solver:restart', MT_int, 1, restr)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). Compiling util_isnan.c... Compiling util_mygop.F... Compiling util_blasthreads.F... Compiling util_gpu_affinity.F... Compiling util_scalapack.F... Compiling util_norm2.F... ga_extra.F:52:47: 44 | call ga_get(g_a, i, i, j, j, number, 1) | 2 ...... 52 | call ga_get(g_a, i, i, j, j, znumber, 1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). ga_extra.F:54:46: 46 | call ga_put(g_a,i, i, j, j, number, 1) | 2 ...... 54 | call ga_put(g_a,i, i, j, j, znumber, 1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). util_ga_test.F:1198:35: 1198 | call ga_get(g_a, 1, n, 1, n, b, n) | 1 ...... 1560 | call ga_get(g_a, 1, n, 1, n, b, n) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(4)). util_ga_test.F:1232:52: 1232 | call ga_put(g_a, ilo, ihi, jlo, jhi, a(ilo, jlo), n) | 1 ...... 1594 | call ga_put(g_a, ilo, ihi, jlo, jhi, a(ilo, jlo), n) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(4)). util_ga_test.F:891:52: 891 | call ga_acc(g_a, ilo, ihi, jlo, jhi, b(ilo, jlo), n, x) | 1 ...... 1700 | call ga_acc(g_a, ilo, ihi, jlo, jhi, b(ilo, jlo), n, x) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). util_ga_test.F:891:68: 891 | call ga_acc(g_a, ilo, ihi, jlo, jhi, b(ilo, jlo), n, x) | 1 ...... 1700 | call ga_acc(g_a, ilo, ihi, jlo, jhi, b(ilo, jlo), n, x) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). util_ga_test.F:975:25: 975 | call ga_scale(g_a, factor) | 1 ...... 1818 | call ga_scale(g_a, 0.123) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). util_ga_test.F:1012:29: 1012 | call ga_gather(g_a, v, iv, jv, m) | 1 ...... 1870 | call ga_gather(g_a, v, iv, jv, m) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). util_ga_test.F:1044:30: 1044 | call ga_scatter(g_a, v, iv, jv, m) | 1 ...... 1903 | call ga_scatter(g_a, v, iv, jv, m) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). util_ga_test.F:1078:18: 1078 | call ga_add((0.1d0,-.1d0), g_a, (0.9d0,-.9d0), g_b, g_b) | 1 ...... 1771 | call ga_add(0.1, g_a, 0.9, g_b, g_b) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). util_ga_test.F:1078:38: 1078 | call ga_add((0.1d0,-.1d0), g_a, (0.9d0,-.9d0), g_b, g_b) | 1 ...... 1771 | call ga_add(0.1, g_a, 0.9, g_b, g_b) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). Compiling util_dpofa.F... Compiling util_dgedi.F... Compiling linux_cpu.c... Compiling linux_shift.F... Compiling linux_random.c... Compiling erfc.c... Compiling linux_printaff.c... Compiling linux_setfpucw.c... Making all in md5 Compiling util_version.F... Compiling util_scalapack_info.F... Compiling md5wrap.c... Compiling md5.c... md5wrap.c:116:13: warning: 'checksum_string_to_sum' defined but not used [-Wunused-function] 116 | static void checksum_string_to_sum(const char csum[33], unsigned char sum[16]) | ^~~~~~~~~~~~~~~~~~~~~~ /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwcutil.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwcutil.a md5wrap.o md5.o ga_lkain_2cpl3_ext.F:5289:72: 5289 | & 'getdiffs_Az1z1: failed op ne +1 or -1') | 1 Warning: Missing actual argument for argument '_formal_8' at (1) ga_lkain_2cpl3_ext.F:5297:72: 5297 | call errquit('getdiffs_Az1z1: failed nsub lt 6') | 1 Warning: Missing actual argument for argument '_formal_8' at (1) ga_lkain_2cpl3_ext.F:2495:44: 2495 | call ga_get(g_xr1,1,n2,ivec,ivec,dbl_mb(k_x),1) | 1 ...... 5811 | call ga_get(g_b,i,i,1,nvec,dcpl_mb(k_z),1) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). ga_lkain_2cpl3_ext.F:2363:53: 2363 | call ga_put(g_Ax1,idat ,idat ,ivec1,ivec1,val_re,1) | 1 ...... 6197 | call ga_put(g_a,i,i,j,j,number,1) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). ga_lkain_2cpl3_ext.F:6128:27: 5698 | call ga_add_patch(one_cmplx,g_zr1,1,n1,1,nvec, | 2 ...... 6128 | call ga_add_patch(one,g_xr1 ,m1,m2,1,nvec, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). ga_lkain_2cpl3_ext.F:6129:27: 5699 | $ one_cmplx,g_z1 ,1,n1,p1,p2, | 2 ...... 6129 | $ one,g_x(ipm),1 ,n ,1,nvec, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). ga_lkain_2cpl3_ext.F:123:34: 107 | & converge_precond)) | 2 ...... 123 | & acc)) acc = 1d-4*tol | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). Compiling ga_matpow.F... Compiling util_pack.F... Compiling dabssum.F... Compiling dabsmax.F... Compiling dfill.F... Compiling ifill.f... Compiling mabyte_fill.F... Compiling zfill.f... Compiling ga_it_lsolve.F... Compiling ga_it_orth.F... Compiling ga_orthog.F... Compiling idamin.f... Compiling util_jacobi.F... Compiling util_rsg.f... Compiling stpr_sjacobi.F... Compiling util_memcpy.c... Compiling ga_accback.c... Compiling ga_asymmetr.c... Compiling util_gnxtval.c... util_pack.F:134:28: 77 | call ifill(ndo, 0, unpacked(i1-base), 1) | 2 ...... 134 | call ifill(ndo, 0, unpacked(i2-base), 1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(2)/INTEGER(1)). Compiling nxtask.F... Compiling util_mirror.F... Compiling ga_copy_dz.F... Compiling dgami.f... Compiling util_eri_cholesky.F... Compiling util_test_cholesky.F... ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwcutil.a Compiling util_sillysort.F... Compiling util_talker.c... Compiling icopy.f... Compiling dsum.f... Compiling dgefa.f... Compiling zsum.f... util_talker.c: In function 'util_talker_': util_talker.c:23:19: warning: unused variable 'valread' [-Wunused-variable] 23 | int sock = 0, valread; | ^~~~~~~ util_mirror.F:24:23: 24 | call nga_inquire(g_a, type, ndim, dims) | 1 ...... 85 | call nga_inquire(g_a, type, ndim, dims) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwcutil.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwcutil.a output.o errquit.o ffflush.o print_center.o util_flush.o util_sgroup.o util_host.o util_date.o input_echo.o util_transpose.o ga_iter_diag.o ga_maxelt.o nga_idamax.o ga_pcg_min.o line_search.o ga_orth_vec.o ga_ran_fill.o ga_mix.o ga_list.o ga_it_proj.o ga_screen.o ga_get_diag.o fortchar.o seq_output.o ga_mat2col.o util_ch_brd.o two_ind_trn.o util_pname.o sread.o swrite.o banner.o util_print.o util_module_avail.o util_version.o util_nwchem_version.o util_ga_version.o util_nwchem_paper.o util_nwchem_srcdir.o utilc_nwchem_srcdir.o mk_fit_xf.o int_2c_ga.o ma_solve.o ga_local_mdot.o util_cpusec.o util_wallsec.o gather.o scatter.o ga_trace_dg.o lcopy.o util_legal.o util_file_name.o util_io_unit.o util_speak.o util_rtdb_speak.o util_file_copy.o util_file_unlink.o util_system.o util_sleep.o util_rtdb_state.o ecce_print.o util_random.o util_job.o util_getenv.o util_getarg.o util_nwchemrc.o util_md.o util_md_c.o util_md_sockets.o dgewr.o atoi.o indint.o util_wall_remain.o ga_normf.o corr_mk_ref.o nw_inp_from_file.o bgj.o movecs_ecce.o get_density.o moeig_read.o util_file_copy.o util_debug.o util_erf.o util_cflush.o util_ascii_plot.o util_length_scale.o ga_it2.o ga_lkain_ext.o ma_print.o freeze_input.o ga_extra.o util_test.o util_ga_test.o util.o util_patch_test.o util_ndim_test.o util_perf_test.o util_test_lu.o util_test_eig.o util_dra_test.o util_eaf_test.o util_sf_test.o ga_lkain_2cpl3.o util_io.o util_xyz.o util_ma.o util_mpinap.o ga_lkain_2cpl3_ext.o util_dgeev.o util_nwsort.o util_mygabcast.o util_getppn.o util_units.o util_align.o util_intrsc2008.o util_fadvise.o util_scalapack_info.o ga_conjg.o nwmolden.o ao_1prdm_read.o ao_1prdm_write.o util_strips.o util_poltensor.o util_mygop.o util_isnan.o util_blasthreads.o util_gpu_affinity.o util_scalapack.o util_norm2.o util_dpofa.o util_dgedi.o linux_cpu.o linux_shift.o linux_random.o erfc.o linux_printaff.o linux_setfpucw.o linux_setfpucw.o ga_matpow.o util_pack.o dabssum.o dabsmax.o dfill.o ifill.o mabyte_fill.o zfill.o ga_it_lsolve.o ga_it_orth.o ga_orthog.o idamin.o util_jacobi.o util_rsg.o stpr_sjacobi.o util_memcpy.o ga_accback.o ga_asymmetr.o util_gnxtval.o nxtask.o util_mirror.o ga_copy_dz.o dgami.o util_eri_cholesky.o util_test_cholesky.o util_sillysort.o util_talker.o icopy.o dsum.o dgefa.o zsum.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwcutil.a Making libraries in peigs (make lib ) || exit 1 (cd ./src/c; make) Compiling clustrfix.c... Compiling mgscs.c... Compiling pscale.c... Compiling clustrxx5.c... Compiling clustrxx4.c... Compiling pstein4.c... Compiling pstein5.c... Compiling peigs_dlasq1.c... Compiling b_ortho.c... Compiling chol_bcst.c... Compiling choleski9.c... Compiling ci_entry.c... Compiling conjug22.c... Compiling de_sym.c... Compiling exit.c... Compiling exit2.c... Compiling forLL.c... Compiling forLU.c... Compiling gmax.c... Compiling inverse.c... Compiling lu_mxm2.c... chol_bcst.c: In function 'chol_pipe_bcast': chol_bcst.c:97:21: warning: variable 'isize' set but not used [-Wunused-but-set-variable] 97 | Integer *junk, k, isize; | ^~~~~ de_sym.c: In function 'un_load': de_sym.c:250:29: warning: variable 'icount' set but not used [-Wunused-but-set-variable] 250 | Integer indx, jndx, j, k, icount; | ^~~~~~ ci_entry.c: In function 'fil_mapvec_': clustrxx5.c: In function 'clustrinv5_': clustrxx5.c:257:33: warning: format '%ld' expects argument of type 'long int', but argument 3 has type 'Integer' {aka 'int'} [-Wformat=] 257 | fprintf( stderr, " me = %ld Internal Error in PEIGS clustrinv. \n", me ); | ~~^ ~~ | | | | long int Integer {aka int} | %d clustrxx5.c:258:33: warning: format '%ld' expects argument of type 'long int', but argument 3 has type 'Integer' {aka 'int'} [-Wformat=] 258 | fprintf( stderr, " me = %ld recv_num and/or send_num > 1. \n", me); | ~~^ ~~ | | | | long int Integer {aka int} | %d ci_entry.c:444:23: warning: the comparison will always evaluate as 'false' for the pointer operand in 'mapvec + (sizetype)((unsigned int)k * 4)' must not be NULL [-Waddress] 444 | if ( mapvec + k == NULL ) { | ^~ clustrxx5.c:262:35: warning: format '%ld' expects argument of type 'long int', but argument 3 has type 'Integer' {aka 'int'} [-Wformat=] 262 | fprintf( stderr, " me = %ld Internal Error in PEIGS clustrinv. \n", me ); | ~~^ ~~ | | | | long int Integer {aka int} | %d clustrxx5.c:263:35: warning: format '%ld' expects argument of type 'long int', but argument 3 has type 'Integer' {aka 'int'} [-Wformat=] 263 | fprintf( stderr, " me = %ld send_cl != cl_num - 1. \n", me); | ~~^ ~~ | | | | long int Integer {aka int} | %d clustrxx5.c:268:35: warning: format '%ld' expects argument of type 'long int', but argument 3 has type 'Integer' {aka 'int'} [-Wformat=] 268 | fprintf( stderr, " me = %ld Internal Error in PEIGS clustrinv. \n", me ); | ~~^ ~~ | | | | long int Integer {aka int} | %d clustrxx5.c:269:35: warning: format '%ld' expects argument of type 'long int', but argument 3 has type 'Integer' {aka 'int'} [-Wformat=] 269 | fprintf( stderr, " me = %ld recv_cl != 0. \n", me); | ~~^ ~~ | | | | long int Integer {aka int} | %d clustrxx5.c:325:33: warning: format '%ld' expects argument of type 'long int', but argument 3 has type 'Integer' {aka 'int'} [-Wformat=] 325 | fprintf( stderr, " me = %ld Internal Error in PEIGS clustrinv. \n", me ); | ~~^ ~~ | | | | long int Integer {aka int} | %d clustrxx5.c:326:33: warning: format '%ld' expects argument of type 'long int', but argument 3 has type 'Integer' {aka 'int'} [-Wformat=] 326 | fprintf( stderr, " me = %ld Swapping of initial cluster data \n", me); | ~~^ ~~ | | | | long int Integer {aka int} | %d clustrxx5.c:327:33: warning: format '%ld' expects argument of type 'long int', but argument 3 has type 'Integer' {aka 'int'} [-Wformat=] 327 | fprintf( stderr, " me = %ld does not have a well defined start. \n", me); | ~~^ ~~ | | | | long int Integer {aka int} | %d clustrxx5.c:328:33: warning: format '%ld' expects argument of type 'long int', but argument 3 has type 'Integer' {aka 'int'} [-Wformat=] 328 | fprintf( stderr, " me = %ld clustrinv,mgs cannot handle this. \n", me); | ~~^ ~~ | | | | long int Integer {aka int} | %d clustrxx5.c:128:45: warning: variable 'ival' set but not used [-Wunused-but-set-variable] 128 | myindx, ime, itype, nvecs, isize, ival, first, ibad, itmp; | ^~~~ clustrxx4.c: In function 'clustrinv4_': clustrxx4.c:84:19: warning: variable 'eps' set but not used [-Wunused-but-set-variable] 84 | DoublePrecision eps; | ^~~ clustrxx4.c:78:23: warning: variable 'Zvec' set but not used [-Wunused-but-set-variable] 78 | Integer me, naproc, Zvec; | ^~~~ clustrxx4.c:78:15: warning: variable 'naproc' set but not used [-Wunused-but-set-variable] 78 | Integer me, naproc, Zvec; | ^~~~~~ pstein4.c: In function 'pstein4': pstein4.c:242:36: warning: format '%ld' expects argument of type 'long int', but argument 4 has type 'Integer' {aka 'int'} [-Wformat=] 242 | fprintf( stderr, " %s me = %ld argument %ld is a pointer to NULL. \n", | ~~^ | | | long int | %d 243 | msg, me, -linfo ); | ~~ | | | Integer {aka int} pstein4.c:242:49: warning: format '%ld' expects argument of type 'long int', but argument 5 has type 'Integer' {aka 'int'} [-Wformat=] 242 | fprintf( stderr, " %s me = %ld argument %ld is a pointer to NULL. \n", | ~~^ | | | long int | %d 243 | msg, me, -linfo ); | ~~~~~~ | | | Integer {aka int} pstein4.c:310:35: warning: format '%ld' expects argument of type 'long int', but argument 4 has type 'Integer' {aka 'int'} [-Wformat=] 310 | fprintf( stderr, " %s me = %ld argument %ld has an illegal value. \n", | ~~^ | | | long int | %d 311 | msg, me, -linfo); | ~~ | | | Integer {aka int} pstein4.c:310:48: warning: format '%ld' expects argument of type 'long int', but argument 5 has type 'Integer' {aka 'int'} [-Wformat=] 310 | fprintf( stderr, " %s me = %ld argument %ld has an illegal value. \n", | ~~^ | | | long int | %d 311 | msg, me, -linfo); | ~~~~~~ | | | Integer {aka int} pscale.c: In function 'pscale_': pscale.c:232:20: warning: variable 'maxinfo' set but not used [-Wunused-but-set-variable] 232 | nproc, msize, maxinfo; | ^~~~~~~ pscale.c:232:6: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] 232 | nproc, msize, maxinfo; | ^~~~~ pscale.c:231:31: warning: variable 'me' set but not used [-Wunused-but-set-variable] 231 | Integer il, linfo, me, | ^~ pscale.c:231:24: warning: variable 'linfo' set but not used [-Wunused-but-set-variable] 231 | Integer il, linfo, me, | ^~~~~ choleski9.c: In function 'sub_chol0': choleski9.c:292:17: warning: variable 'root' set but not used [-Wunused-but-set-variable] 292 | long length, root; | ^~~~ choleski9.c:292:9: warning: variable 'length' set but not used [-Wunused-but-set-variable] 292 | long length, root; | ^~~~~~ pstein4.c:475:30: warning: format '%ld' expects argument of type 'long int', but argument 3 has type 'Integer' {aka 'int'} [-Wformat=] 475 | fprintf(stderr, " Node %ld: error in clustrf isize = %ld neigval = %ld \n", | ~~^ | | | long int | %d 476 | me, isize, neigval ); | ~~ | | | Integer {aka int} pstein4.c:475:60: warning: format '%ld' expects argument of type 'long int', but argument 4 has type 'Integer' {aka 'int'} [-Wformat=] 475 | fprintf(stderr, " Node %ld: error in clustrf isize = %ld neigval = %ld \n", | ~~^ | | | long int | %d 476 | me, isize, neigval ); | ~~~~~ | | | Integer {aka int} pstein4.c:475:74: warning: format '%ld' expects argument of type 'long int', but argument 5 has type 'Integer' {aka 'int'} [-Wformat=] 475 | fprintf(stderr, " Node %ld: error in clustrf isize = %ld neigval = %ld \n", | ~~^ | | | long int | %d 476 | me, isize, neigval ); | ~~~~~~~ | | | Integer {aka int} clustrfix.c: In function 'clustrfix_': clustrfix.c:139:19: warning: variable 'eps' set but not used [-Wunused-but-set-variable] 139 | DoublePrecision eps, xj1, xj2; | ^~~ clustrfix.c:134:11: warning: variable 'me' set but not used [-Wunused-but-set-variable] 134 | Integer me; | ^~ clustrfix.c:128:23: warning: variable 'num_all_cls' set but not used [-Wunused-but-set-variable] 128 | Integer j, num_cls, num_all_cls; | ^~~~~~~~~~~ clustrfix.c:127:11: warning: variable 'jblk' set but not used [-Wunused-but-set-variable] 127 | Integer jblk, nblk; | ^~~~ clustrfix.c: At top level: inverse.c: In function 'pipe_bcst_prev_col': inverse.c:91:27: warning: variable 'isize' set but not used [-Wunused-but-set-variable] 91 | Integer *junk, *ptr, k, isize; | ^~~~~ clustrfix.c:62:16: warning: 'clustr_check' defined but not used [-Wunused-function] 62 | static Integer clustr_check(c1, cn, imin, imax) | ^~~~~~~~~~~~ inverse.c: In function 'inverseL': inverse.c:225:11: warning: variable 'length' set but not used [-Wunused-but-set-variable] 225 | Integer length; | ^~~~~~ conjug22.c: In function 'lsl_conjugation2': conjug22.c:95:41: warning: variable 'iptr' set but not used [-Wunused-but-set-variable] 95 | Integer *iscrat, *mapvecA, *mapvecB, *iptr; | ^~~~ conjug22.c:94:34: warning: variable 'linfo' set but not used [-Wunused-but-set-variable] 94 | Integer i, me, nvecsA, nvecsB, linfo, id; | ^~~~~ peigs_dlasq1.c: In function 'peigs_dlasq1': peigs_dlasq1.c:12:26: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] 12 | Integer i, j, iii, me, nproc; | ^~~~~ peigs_dlasq1.c:39:5: warning: pointer 'file' used after 'fclose' [-Wuse-after-free] 39 | fflush(file); | ^~~~~~~~~~~~ peigs_dlasq1.c:38:5: note: call to 'fclose' here 38 | fclose(file); | ^~~~~~~~~~~~ Compiling mapdif.c... Compiling mapdif1.c... Compiling matmax.c... Compiling mdif2b.c... Compiling mdiff1.c... Compiling mdiff2.c... Compiling memreq.c... mapdif.c: In function 'mapdif_': mapdif.c:77:11: warning: variable 'me' set but not used [-Wunused-but-set-variable] 77 | Integer me; | ^~ mapdif1.c: In function 'mapdif1_': mapdif1.c:79:11: warning: variable 'me' set but not used [-Wunused-but-set-variable] 79 | Integer me; | ^~ Compiling memreq_f.c... memreq.c: In function 'memreq_': memreq.c:109:59: warning: variable 'nvecsB' set but not used [-Wunused-but-set-variable] 109 | Integer nvecsA, nvecsQ, nvecsQ_max, nvecsZ, nvecsZ_max, nvecsB; | ^~~~~~ memreq.c:105:32: warning: variable 'ptr_mxm25' set but not used [-Wunused-but-set-variable] 105 | ptr_tred2, ptr_mxm25, ptr_pdspevx; | ^~~~~~~~~ memreq.c:105:21: warning: variable 'ptr_tred2' set but not used [-Wunused-but-set-variable] 105 | ptr_tred2, ptr_mxm25, ptr_pdspevx; | ^~~~~~~~~ memreq.c:104:30: warning: variable 'ptr_clustrinv' set but not used [-Wunused-but-set-variable] 104 | ptr_mgs, ptr_clustrinv, ptr_pstein, ptr_pdsptri, | ^~~~~~~~~~~~~ memreq.c:104:21: warning: variable 'ptr_mgs' set but not used [-Wunused-but-set-variable] 104 | ptr_mgs, ptr_clustrinv, ptr_pstein, ptr_pdsptri, | ^~~~~~~ memreq.c:103:58: warning: variable 'ptr_inv_it' set but not used [-Wunused-but-set-variable] 103 | ptr_dstebz, ptr_pstebz, ptr_clustrf, ptr_inv_it, | ^~~~~~~~~~ memreq.c:103:45: warning: variable 'ptr_clustrf' set but not used [-Wunused-but-set-variable] 103 | ptr_dstebz, ptr_pstebz, ptr_clustrf, ptr_inv_it, | ^~~~~~~~~~~ memreq.c:103:33: warning: variable 'ptr_pstebz' set but not used [-Wunused-but-set-variable] 103 | ptr_dstebz, ptr_pstebz, ptr_clustrf, ptr_inv_it, | ^~~~~~~~~~ memreq.c:103:21: warning: variable 'ptr_dstebz' set but not used [-Wunused-but-set-variable] 103 | ptr_dstebz, ptr_pstebz, ptr_clustrf, ptr_inv_it, | ^~~~~~~~~~ memreq.c:100:41: warning: variable 'd_clustrf' set but not used [-Wunused-but-set-variable] 100 | d_dstebz, d_pstebz, d_clustrf, d_inv_it, | ^~~~~~~~~ Compiling mgs5.c... Compiling mxm25.c... Compiling mxm5x.c... Compiling mxm88.c... Compiling mxm_ll1.c... Compiling onenorm.c... Compiling ortho.c... Compiling pdspev_c.c... Compiling pdspevx.c... Compiling pdspgv_c.c... Compiling pdspgvx.c... Compiling pdsptri.c... pdspev_c.c: In function 'pdspev': pdspev_c.c:206:28: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] 206 | iub, nproc, isize, nvecsA, nvecsZ, linfo, maxinfo, | ^~~~~ Compiling peigs_cmod.f... pdspevx.c: In function 'pdspevx': pdspevx.c:289:13: warning: variable 'iscale' set but not used [-Wunused-but-set-variable] 289 | Integer iscale; | ^~~~~~ pdspevx.c:288:54: warning: variable 'anrm' set but not used [-Wunused-but-set-variable] 288 | DoublePrecision smlnum, bignum, eps, rmin, rmax, anrm; | ^~~~ pdspevx.c:288:48: warning: variable 'rmax' set but not used [-Wunused-but-set-variable] 288 | DoublePrecision smlnum, bignum, eps, rmin, rmax, anrm; | ^~~~ pdspevx.c:288:42: warning: variable 'rmin' set but not used [-Wunused-but-set-variable] 288 | DoublePrecision smlnum, bignum, eps, rmin, rmax, anrm; | ^~~~ pdspevx.c:288:37: warning: variable 'eps' set but not used [-Wunused-but-set-variable] 288 | DoublePrecision smlnum, bignum, eps, rmin, rmax, anrm; | ^~~ pdspevx.c:278:21: warning: variable 'fnormA' set but not used [-Wunused-but-set-variable] 278 | DoublePrecision fnormA; | ^~~~~~ pdspevx.c:268:39: warning: variable 'nvecsZ2' set but not used [-Wunused-but-set-variable] 268 | mapZ_0, nvecsQ, nvecsA, nvecsZ, nvecsZ2, | ^~~~~~~ pdspevx.c:268:7: warning: variable 'mapZ_0' set but not used [-Wunused-but-set-variable] 268 | mapZ_0, nvecsQ, nvecsA, nvecsZ, nvecsZ2, | ^~~~~~ pdspevx.c:267:14: warning: variable 'nZ2' set but not used [-Wunused-but-set-variable] 267 | isize, nZ2, | ^~~ pdspgv_c.c: In function 'pdspgv': pdspevx.c:266:7: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] 266 | nproc, itmp, | ^~~~~ pdspgv_c.c:229:50: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] 229 | Integer i, j, k, isize, msize, me, nproc; | ^~~~~ Compiling pipe_fut.c... Compiling pmmLSL.c... Compiling pmmLUL.c... Compiling pmmlsl2.c... pipe_fut.c: In function 'pipe_bcst_fut_col': pipe_fut.c:85:27: warning: variable 'isize' set but not used [-Wunused-but-set-variable] 85 | Integer *junk, *ptr, k, isize; | ^~~~~ Compiling pxerbla.c... Compiling qsort.c... Compiling resid.c... Compiling residual.c... pmmLSL.c: In function 'pmmLSL': pmmLSL.c:92:64: warning: variable 'nvecsB' set but not used [-Wunused-but-set-variable] 92 | Integer i, k, me, isize, indx, i_A, i_B, nvecsA, nvecsB; | ^~~~~~ pmmlsl2.c: In function 'pmmlsl2': pmmlsl2.c:91:28: warning: variable 'scratch' set but not used [-Wunused-but-set-variable] 91 | DoublePrecision *d_ptr, *scratch, *buff, **b_ptr, **matrix2; | ^~~~~~~ pmmlsl2.c:90:48: warning: variable 'nvecsB' set but not used [-Wunused-but-set-variable] 90 | Integer me, isize, indx, nvecsA, nvecsB; | ^~~~~~ pmmLUL.c: In function 'pmmLUL': pmmLUL.c:96:73: warning: variable 'nvecsB' set but not used [-Wunused-but-set-variable] 96 | Integer i, k, me, isize, isize0, indx, i_A, i_B, nvecsA, nvecsB; | ^~~~~~ Compiling sfnorm.c... Compiling shellsort.c... Compiling soluf.c... Compiling sonenorm.c... Compiling soort.c... Compiling sort.c... Compiling sorteig.c... Compiling tred22.c... soluf.c: In function 'upperUF_': soluf.c:91:19: warning: variable 'safeulp' set but not used [-Wunused-but-set-variable] 91 | DoublePrecision safeulp; | ^~~~~~~ Compiling treesort3.c... sort.c: In function 'G_count': sort.c:43:18: warning: variable 'k' set but not used [-Wunused-but-set-variable] 43 | Integer i, j, *k; | ^ Compiling tresid.c... Compiling util.c... Compiling xerbla.c... sorteig.c: In function 'sorteig': sorteig.c:61:27: warning: variable 'naproc' set but not used [-Wunused-but-set-variable] 61 | Integer me, naproc, nvecsZ, indx, jj, isaved, jlast, itmp, | ^~~~~~ treesort3.c: In function 'reduce_list3': treesort3.c:109:12: warning: variable 'junk' set but not used [-Wunused-but-set-variable] 109 | Integer *junk, k, num_indx; | ^~~~ Compiling mapchk.c... Compiling pdiff.c... Compiling pgexit.c... Compiling reducemap.c... Compiling pstebz10.c... mapchk.c: In function 'mapchk_': mapchk.c:59:3: warning: this 'for' clause does not guard... [-Wmisleading-indentation] 59 | for (indx = 0; indx < *n; indx++ ) | ^~~ mapchk.c:64:6: note: ...this statement, but the latter is misleadingly indented as if it were guarded by the 'for' 64 | iptr++; | ^~~~ Compiling pstebz11.c... tresid.c: In function 'tresid': tresid.c:118:44: warning: variable 'dumb' set but not used [-Wunused-but-set-variable] 118 | DoublePrecision t, derror, normA, ulp, dumb; | ^~~~ Compiling inv_it4.c... Compiling inv_it5.c... Compiling inv_it3.c... Compiling peigs_tldlfact.c... inv_it4.c: In function 'inv_it4': inv_it4.c:78:23: warning: variable 'sep' set but not used [-Wunused-but-set-variable] 78 | DoublePrecision xj, sep; | ^~~ inv_it4.c:76:43: warning: variable 'indrv5' set but not used [-Wunused-but-set-variable] 76 | Integer indrv1, indrv2, indrv3, indrv4, indrv5; | ^~~~~~ Compiling clustrf5.c... Compiling r_ritz.c... pstebz10.c: In function 'pstebz10_': pstebz10.c:244:20: warning: variable 'eps' set but not used [-Wunused-but-set-variable] 244 | DoublePrecision eps, tmp; | ^~~ pstebz10.c:229:24: warning: variable 'safemn' set but not used [-Wunused-but-set-variable] 229 | DoublePrecision ulp, safemn, onenrm; | ^~~~~~ pstebz10.c:229:19: warning: variable 'ulp' set but not used [-Wunused-but-set-variable] 229 | DoublePrecision ulp, safemn, onenrm; | ^~~ pstebz10.c:226:11: warning: variable 'j' set but not used [-Wunused-but-set-variable] 226 | Integer j, i, i1split, jsplit, blksz; | ^ pstebz10.c:225:5: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] 225 | nproc, msize, maxinfo, *i_work, *proclist; | ^~~~~ Compiling gdot.F... inv_it5.c: In function 'inv_it5': inv_it5.c:72:23: warning: variable 'sep' set but not used [-Wunused-but-set-variable] 72 | DoublePrecision xj, sep; | ^~~ pstebz11.c: In function 'pstebz11_': pstebz11.c:246:37: warning: unused variable 'shift' [-Wunused-variable] 246 | DoublePrecision leig, reig, eps, shift, tmp1, dummy, tmp; | ^~~~~ pstebz11.c:246:26: warning: variable 'reig' set but not used [-Wunused-but-set-variable] 246 | DoublePrecision leig, reig, eps, shift, tmp1, dummy, tmp; | ^~~~ pstebz11.c:228:6: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] 228 | nproc, msize, maxinfo, *i_work, *proclist; | ^~~~~ pstebz11.c:227:30: warning: unused variable 'k' [-Wunused-variable] 227 | iii, m, nlow, me, ncol, k, nn_procs, | ^ pstebz11.c:226:34: warning: unused variable 'ival' [-Wunused-variable] 226 | nhigh, numeig, irem, isize, ival, linfo, | ^~~~ pstebz11.c:225:20: warning: unused variable 'indx' [-Wunused-variable] 225 | Integer indx, il, iu, ifakeme, itype, | ^~~~ pstebz11.c:221:19: warning: unused variable 'cptr' [-Wunused-variable] 221 | char msg[35], *cptr; | ^~~~ r_ritz.c: In function 'r_ritz_': r_ritz.c:32:27: warning: variable 'dscrat' set but not used [-Wunused-but-set-variable] 32 | DoublePrecision *dptr, *dscrat; | ^~~~~~ r_ritz.c:32:20: warning: variable 'dptr' set but not used [-Wunused-but-set-variable] 32 | DoublePrecision *dptr, *dscrat; | ^~~~ clustrf5.c: In function 'clustrf5_': clustrf5.c:188:19: warning: variable 'ortol' set but not used [-Wunused-but-set-variable] 188 | DoublePrecision ortol, xj, sepfine; | ^~~~~ pstebz10.c:512:21: warning: 'nhigh' may be used uninitialized [-Wmaybe-uninitialized] 512 | numeig = nhigh - nlow + 1; | ~~~~~~^~~~~~ pstebz10.c:223:5: note: 'nhigh' was declared here 223 | nhigh, numeig, isize, linfo, | ^~~~~ pstebz10.c:512:21: warning: 'nlow' may be used uninitialized [-Wmaybe-uninitialized] 512 | numeig = nhigh - nlow + 1; | ~~~~~~^~~~~~ pstebz10.c:224:13: note: 'nlow' was declared here 224 | iii, m, nlow, me, nn_procs, | ^~~~ pstebz11.c:496:21: warning: 'nhigh' may be used uninitialized [-Wmaybe-uninitialized] 496 | numeig = nhigh - nlow + 1; | ~~~~~~^~~~~~ pstebz11.c:226:6: note: 'nhigh' was declared here 226 | nhigh, numeig, irem, isize, ival, linfo, | ^~~~~ pstebz11.c:496:21: warning: 'nlow' may be used uninitialized [-Wmaybe-uninitialized] 496 | numeig = nhigh - nlow + 1; | ~~~~~~^~~~~~ pstebz11.c:227:14: note: 'nlow' was declared here 227 | iii, m, nlow, me, ncol, k, nn_procs, | ^~~~ clustrf5.c:451:15: warning: 'xjm' may be used uninitialized [-Wmaybe-uninitialized] 451 | sep = xj - xjm; | ~~~~^~~~~~~~~~ clustrf5.c:187:19: note: 'xjm' was declared here 187 | DoublePrecision xjm, eps1; | ^~~ ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpeigs.a clustrfix.o mgscs.o pscale.o clustrxx5.o clustrxx4.o pstein4.o pstein5.o peigs_dlasq1.o b_ortho.o chol_bcst.o choleski9.o ci_entry.o conjug22.o de_sym.o exit.o exit2.o forLL.o forLU.o gmax.o inverse.o lu_mxm2.o mapdif.o mapdif1.o matmax.o mdif2b.o mdiff1.o mdiff2.o memreq.o memreq_f.o mgs5.o mxm25.o mxm5x.o mxm88.o mxm_ll1.o onenorm.o ortho.o pdspev_c.o pdspevx.o pdspgv_c.o pdspgvx.o pdsptri.o peigs_cmod.o pipe_fut.o pmmLSL.o pmmLUL.o pmmlsl2.o pxerbla.o qsort.o resid.o residual.o sfnorm.o shellsort.o soluf.o sonenorm.o soort.o sort.o sorteig.o tred22.o treesort3.o tresid.o util.o xerbla.o mapchk.o pdiff.o pgexit.o reducemap.o pstebz10.o pstebz11.o inv_it4.o inv_it5.o inv_it3.o peigs_tldlfact.o clustrf5.o r_ritz.o gdot.o ar: creating /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpeigs.a (cd ./src/f77; make) Compiling inverm.F... Compiling damax.f... Compiling dlaebz2.F... Compiling dstebz3.F... Compiling heapsort.f... Compiling neblw2.F... Compiling dgetavec.F... Compiling dgetavec2.f... Compiling dgetavec3.f... Compiling types1.f... Compiling xerbl2.f... Compiling menode.f... Compiling pairup.f... Compiling xstop.f... (cd ./comm; make) Compiling mxbrod.F... Compiling mxcombv1.F... Compiling mxsubs.F... Compiling sum.F... Compiling maxx.F... Compiling peigs_dgop.F... (cd ./ctof; make) Compiling bortho_f.c... Compiling mxm25_f.c... Compiling mxm5x_f.c... Compiling mxm88_f.c... Compiling onenorm_f.c... Compiling ortho_f.c... Compiling pdspev_f.c... Compiling pdspevx_f.c... Compiling pdspgv_f.c... Compiling pdspgvx_f.c... Compiling resid_f.c... Compiling sonenorm_f.c... Compiling residual_f.c... Compiling tresid_f.c... Compiling choleski_f.c... Compiling inverse_f.c... rm -f libpeigs.a ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpeigs.a comm/*.o ctof/*.o src/c/*.o src/f77/*.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpeigs.a touch peigs_stamp.LINUX Making libraries in perfm Compiling perfm_start.F... Compiling perfm_end.F... Compiling perfm_flop.F... Compiling dist.c... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libperfm.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libperfm.a perfm_start.o perfm_end.o perfm_flop.o dist.o ar: creating /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libperfm.a ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libperfm.a Making libraries in bq Compiling bq_input.F... Compiling bq_data.F... Compiling bq_rtdb.F... Compiling bq_main.F... Compiling bq_force.F... Compiling bq_checksum.F... bq_rtdb.F:109:50: 102 | if(.not. rtdb_put(irtdb,tag,mt_int,1,ncent)) | 2 ...... 109 | if(.not. rtdb_put(irtdb,tag,mt_dbl,3*ncent,dbl_mb(i_c))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). bq_input.F:49:56: 49 | if (.not. rtdb_get(rtdb, 'bq:max_nbq', mt_int, 1, max_nbq)) | 1 ...... 523 | & mt_dbl,ncenter_tmp,charge)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libbq.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libbq.a bq_input.o bq_data.o bq_rtdb.o bq_main.o bq_force.o bq_checksum.o ar: creating /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libbq.a ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libbq.a Making libraries in cons Compiling cons_input.F... Compiling cons.F... Compiling cons_utils.F... Compiling cons_springs.F... Compiling cons_rtdb.F... Compiling cons_data.F... cons_rtdb.F:1041:21: 1014 | if(.not.rtdb_get(rtdb,tag_n,mt_int,1,nc)) then | 2 ...... 1041 | > mt_dbl,nc,dbl_mb(i_tmp_k)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). cons_rtdb.F:31:41: 25 | if(.not.rtdb_put(rtdb,tag,mt_log,1,.true.)) | 2 ...... 31 | if(.not.rtdb_put(rtdb,tag,mt_int,1,0)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). cons.F:564:20: 564 | > mt_int,1,nfa) | 1 ...... 925 | if (.not. rtdb_get(rtdb,'task:energy', mt_dbl, 1, energy)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). cons_springs.F:184:52: 60 | status=rtdb_get(rtdb,tag_n,mt_int,1,nhb) | 2 ...... 184 | if(rtdb_get(rtdb, 'cons:simulate', mt_log, 1, status)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libcons.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libcons.a cons_input.o cons.o cons_utils.o cons_springs.o cons_rtdb.o cons_data.o ar: creating /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libcons.a ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libcons.a Making libraries in NWints Compiling intgrl_input.F... Making all in simint Making all in module Compiling nwcsim_module.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwints.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwints.a nwcsim_module.o ar: creating /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwints.a ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwints.a Making all in source Compiling nwcsim_facef90.F... Compiling nwcsim_hf2.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwints.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwints.a nwcsim_facef90.o nwcsim_hf2.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwints.a Making all in api Compiling cando_sp.F... Compiling exact_mem.F... Compiling exactd_mem.F... Compiling int_1cg.F... Compiling int_1e3ov.F... Compiling int_1estv.F... Compiling int_2e2c.F... Compiling int_2e3c.F... Compiling int_acc.F... Compiling int_canon.F... Compiling int_chk_init.F... Compiling int_chk_sh.F... Compiling int_func_c.F... Compiling int_init.F... Compiling int_l1e3ov.F... Compiling int_l1eall.F... int_2e2c.F:58:0: 58 | #define USE_TEXAS Warning: "USE_TEXAS" redefined :9:0: note: this is the location of the previous definition Compiling int_l1eh1.F... Compiling int_l1eke.F... cando_sp.F:294:0: 294 | #define USE_TEXAS Warning: "USE_TEXAS" redefined :9:0: note: this is the location of the previous definition Compiling int_l1eov.F... Compiling int_l1epe.F... Compiling int_l2e2c.F... Compiling int_l2e3c.F... Compiling int_lgen1e.F... Compiling int_mem.F... Compiling int_mpolel.F... Compiling int_mpole.F... Compiling int_nint.F... Compiling int_pgen1e.F... Compiling int_projpole.F... Compiling int_term.F... Compiling intd_1eh1.F... Compiling intd_1eov.F... Compiling intd_1eke.F... Compiling int_1er.F... Compiling intd_2e2c.F... int_init.F:82:47: 82 | if (rtdb_get(rtdb,'int:acc_std',mt_dbl,1,val_int_acc_std)) then | 1 ...... 309 | if (rtdb_get(rtdb,'int:cando_sp',MT_LOG,1,status)) then | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). Compiling intd_2e3c.F... Compiling intd_2e4c.F... Compiling intd_1e3ov.F... Compiling intd_init.F... Compiling intbd_init4c.F... Compiling intbd_2e4c.F... Compiling intbdd_init4c.F... Compiling intbdd_2e4c.F... Compiling intd_mpolel.F... Compiling intdd_1eh1.F... Compiling intdd_1eov.F... Compiling intdd_2e2c.F... Compiling intdd_2e4c.F... Compiling intdd_2e3c.F... intbd_2e4c.F:283:29: 227 | call ycopy (numint,eri,1,scr,1) | 2 ...... 283 | call ycopy((12*nint_s),0.0d00,0,eri,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) intbd_2e4c.F:293:32: 227 | call ycopy (numint,eri,1,scr,1) | 2 ...... 293 | call ycopy((3*nint_s),0.0d00,0, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling intdd_init.F... Compiling intp_1eke.F... Compiling intp_1eov.F... intbdd_2e4c.F:236:25: 236 | call ycopy (numint,eri,1,scr,1) | 1 ...... 286 | call ycopy((78*nint_s),0.0d00,0,eri,1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) Compiling intp_1epe.F... Compiling intp_2e2c.F... Compiling intp_2e3c.F... intd_2e4c.F:258:33: 258 | call ycopy((nint_ck*3*4),0.0d00,0,eri,1) | 1 ...... 565 | call ycopy((nint_x*lda),eri,1,scr,1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) intd_2e4c.F:286:21: 286 | call ycopy(3,0.0d00,0,roff,1) | 1 ...... 565 | call ycopy((nint_x*lda),eri,1,scr,1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) intd_2e4c.F:307:31: 307 | call ycopy(nintzero, 0.0d0, 0, eri, 1) | 1 ...... 565 | call ycopy((nint_x*lda),eri,1,scr,1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) intdd_init.F:228:51: 96 | if (rtdb_get(rtdb,'intdd:cando_txs',MT_LOG,1,status)) | 2 ...... 228 | if (rtdb_get(rtdb,'intdd:approxmem',MT_INT,1,intd_memtmp)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). Compiling intp_mpole.F... Compiling intp_1e1cpe.F... intd_init.F:368:50: 198 | if (rtdb_get(rtdb,'intd:cando_txs',MT_LOG,1,status)) | 2 ...... 368 | if (rtdb_get(rtdb,'intd:approxmem',MT_INT,1,intd_memtmp)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). Compiling intp_2e3ct.F... Compiling intp_mpolel.F... Compiling intp_txyz.F... Compiling intpd_1e1cpe.F... Compiling intpd_1eke.F... Compiling intpd_1eov.F... Compiling intpd_1epe.F... Compiling intpd_2e2c.F... Compiling intpd_2e3c.F... exact_mem.F:71:54: 62 | if (.not.(rtdb_get(rtdb,'int:full_mem',Mt_Log,1,o_do_full))) | 2 ...... 71 | if (.not. rtdb_get(rtdb,'int:mem2emax',Mt_Int,1,mem2emax)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). Compiling intpd_2e3ct.F... Compiling intpd_mpolel.F... Compiling intso_1e.F... Compiling intd_1eso.F... Compiling int_1epvpe.F... Compiling int_1epxvpe.F... Compiling int_vstat1e.F... Compiling intdd_1eecp1.F... Compiling int_1eelec.F... Compiling int_giaoh01.F... Compiling int_giaoh11.F... Compiling int_giaol10.F... Compiling int_giaos10.F... Compiling int_giaotv10.F... Compiling int_giaobq10.F... Compiling int_giao_2e.F... Compiling int_pso.F... Compiling int_dso.F... Compiling int_ops.F... Compiling intd_1epot.F... Compiling intd_1epot_cosmo.F... Compiling int_veloc.F... Compiling int_angmom.F... Compiling int_giaos100.F... Compiling cosmo_screen.F... Compiling int_hf1sp.F... Compiling int_l2e4c.F... Compiling intb_init4c.F... Compiling intb_2e4c.F... Compiling int_2e4c.F... int_hf1sp.F:597:56: 597 | c:tex-10 & (x$|$z) & (y$|$x) & 10 $\rightarrow$ 8 \\ Warning: backslash and newline separated by space Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwints.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwints.a cando_sp.o exact_mem.o exactd_mem.o int_1cg.o int_1e3ov.o int_1estv.o int_2e2c.o int_2e3c.o int_acc.o int_canon.o int_chk_init.o int_chk_sh.o int_func_c.o int_init.o int_l1e3ov.o int_l1eall.o int_l1eh1.o int_l1eke.o int_l1eov.o int_l1epe.o int_l2e2c.o int_l2e3c.o int_lgen1e.o int_mem.o int_mpolel.o int_mpole.o int_nint.o int_pgen1e.o int_projpole.o int_term.o intd_1eh1.o intd_1eov.o intd_1eke.o int_1er.o intd_2e2c.o intd_2e3c.o intd_2e4c.o intd_init.o intd_1e3ov.o intbd_init4c.o intbd_2e4c.o intbdd_init4c.o intbdd_2e4c.o intd_mpolel.o intdd_1eh1.o intdd_1eov.o intdd_2e2c.o intdd_2e4c.o intdd_2e3c.o intdd_init.o intp_1eke.o intp_1eov.o intp_1epe.o intp_2e2c.o intp_2e3c.o intp_mpole.o intp_1e1cpe.o intp_2e3ct.o intp_mpolel.o intp_txyz.o intpd_1e1cpe.o intpd_1eke.o intpd_1eov.o intpd_1epe.o intpd_2e2c.o intpd_2e3c.o intpd_2e3ct.o intpd_mpolel.o intso_1e.o intd_1eso.o int_1epvpe.o int_1epxvpe.o int_vstat1e.o intdd_1eecp1.o int_1eelec.o int_giaoh01.o int_giaoh11.o int_giaol10.o int_giaos10.o int_giaotv10.o int_giaobq10.o int_giao_2e.o int_pso.o int_dso.o int_ops.o intd_1epot.o intd_1epot_cosmo.o int_veloc.o int_angmom.o int_giaos100.o cosmo_screen.o int_hf1sp.o int_l2e4c.o intb_init4c.o intb_2e4c.o int_2e4c.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwints.a Making all in int Compiling hf3PEabc.F... Compiling hf3mkr.f... Compiling hf3pot.F... Compiling defNxyz.F... Compiling getNxyz.F... Compiling matchNxyz.F... Compiling hf1.F... Compiling hf1mke3.f... Compiling hf1mkr.f... Compiling hf1set3.F... Compiling hf2.F... Compiling hf2mkr.F... Compiling hf2oi.f... Compiling hf3OIs.f... Compiling hfabc.f... Compiling hfctr3.f... Compiling hferi.F... Compiling hferi_gen.F... Compiling hfkei.f... Compiling hfmke.F... Compiling hfmkr.F... Compiling hfnai.f... Compiling hfset.F... Compiling igamma.F... Compiling hf_print.f... Compiling hfreord_pq.f... Compiling hf1_tran.F... Compiling hf1_er.F... Compiling hfnai_er.F... Compiling case_impl.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwints.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwints.a hf3PEabc.o hf3mkr.o hf3pot.o defNxyz.o getNxyz.o matchNxyz.o hf1.o hf1mke3.o hf1mkr.o hf1set3.o hf2.o hf2mkr.o hf2oi.o hf3OIs.o hfabc.o hfctr3.o hferi.o hferi_gen.o hfkei.o hfmke.o hfmkr.o hfnai.o hfset.o igamma.o hf_print.o hfreord_pq.o hf1_tran.o hf1_er.o hfnai_er.o case_impl.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwints.a Making all in auxil Compiling do_chk_sum.F... Compiling intb_chk_sum.F... Compiling xlmcoeff.F... Compiling xlm_norm.F... Compiling int_spcart2.F... intb_chk_sum.F:129:21: 72 | if (rtdb_get(rtdb,'intcsum:b2e4cprint',MT_LOG,1,dumm69)) then | 2 ...... 129 | & MT_INT,1,int_tmp)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). Compiling int_norm.F... Compiling nmcoef.F... Compiling int_norm_2c.F... Compiling int_chk_sum.F... Compiling int_spcart.F... Compiling nmcoef2c.F... int_spcart.F:824:39: 824 | call ycopy((ndima*(2*ls+1)*ngls),0.0d00,0,blockout,1) | 1 ...... 3694 | call ycopy(dimijk,scr,1,buf,1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) int_spcart.F:935:45: 935 | call ycopy((ndima*ndimb*(2*ls+1)*ngls),0.0d00,0,blockout,1) | 1 ...... 3694 | call ycopy(dimijk,scr,1,buf,1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) int_spcart.F:704:39: 704 | call ycopy((ndima*(2*ls+1)*ngls),0.0d00,0,blockout,1) | 1 ...... 3694 | call ycopy(dimijk,scr,1,buf,1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) int_spcart.F:3050:27: 3050 | call ycopy((ni*nj),0.0d00,0,dbl_mb(k_slice),1) | 1 ...... 3694 | call ycopy(dimijk,scr,1,buf,1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) int_spcart.F:324:29: 324 | call ycopy((ld2s*ld2s),0.0d00,0,dbl_mb(k_ov),1) | 1 ...... 3694 | call ycopy(dimijk,scr,1,buf,1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) int_spcart.F:328:33: 328 | call ycopy((ld2s*(2*ld+1)),0.0d00,0,dbl_mb(k_scr),1) | 1 ...... 3694 | call ycopy(dimijk,scr,1,buf,1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) int_spcart.F:3155:20: 3155 | call ycopy (3,0.0d00,0,xyz,1) ! do it at the origin | 1 ...... 3694 | call ycopy(dimijk,scr,1,buf,1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) int_spcart.F:3186:26: 3186 | call ycopy(scr_size,0.0d00,0,dbl_mb(k_scr),1) | 1 ...... 3694 | call ycopy(dimijk,scr,1,buf,1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) int_spcart.F:3191:33: 3191 | call ycopy((rankov*rankov),0.0d00,0,overlap,1) | 1 ...... 3694 | call ycopy(dimijk,scr,1,buf,1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) int_spcart.F:414:34: 414 | call ycopy ((2*Ld+1)*(Ld+1),0.0d00,0,cart_scale,1) | 1 ...... 3694 | call ycopy(dimijk,scr,1,buf,1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) int_spcart.F:79:27: 79 | call ycopy(size_sp2c,0.0d00,0,dbl_mb(k_sp2c),1) | 1 ...... 3694 | call ycopy(dimijk,scr,1,buf,1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) int_spcart.F:113:30: 113 | call ycopy(l_block_size,0.0d00,0,dbl_mb(k_sp2c_cmp),1) | 1 ...... 3694 | call ycopy(dimijk,scr,1,buf,1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) int_spcart.F:121:30: 121 | call ycopy(l_block_size,0.0d00,0,dbl_mb(k_invsp2c_cmp),1) | 1 ...... 3694 | call ycopy(dimijk,scr,1,buf,1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) int_spcart.F:130:43: 130 | call ycopy(((2*lmaxin+1)*(lmaxin+1)),0.0d00,0, | 1 ...... 3694 | call ycopy(dimijk,scr,1,buf,1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) int_spcart.F:3113:29: 3113 | call ycopy((ni*nj),0.0d00,0,dbl_mb(k_slice),1) | 1 ...... 3694 | call ycopy(dimijk,scr,1,buf,1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwints.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwints.a do_chk_sum.o intb_chk_sum.o xlmcoeff.o xlm_norm.o int_spcart2.o int_norm.o nmcoef.o int_norm_2c.o int_chk_sum.o int_spcart.o nmcoef2c.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwints.a Making all in ints_sp Compiling sp1111.F... Compiling genr70.F... Compiling init70.F... Compiling qout70.F... Compiling sinfo.F... Compiling sp0000.F... Compiling sp0001.F... Compiling sp0011.F... Compiling sp0101.F... Compiling sp0111.F... Compiling tabgen.f... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwints.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwints.a sp1111.o genr70.o init70.o qout70.o sinfo.o sp0000.o sp0001.o sp0011.o sp0101.o sp0111.o tabgen.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwints.a Making all in deriv Compiling hf1d.F... Compiling hf2d.F... Compiling hfd2oi.f... Compiling hfderi.F... Compiling hfdkei.F... Compiling hfdnai.f... Compiling hfefi.f... Compiling hf2d_2a.F... Compiling hf2d_2b.F... Compiling hf2d_2a2b.F... Compiling hf2d_3a.F... Compiling hf2d_3a2b.F... Compiling hf2d_all.F... Compiling hf1PRtoAB.f... Compiling hf2PRtoAB.f... Compiling hf2QStoCD.f... Compiling hfd3oi.F... Compiling hf1d_cosmo.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwints.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwints.a hf1d.o hf2d.o hfd2oi.o hfderi.o hfdkei.o hfdnai.o hfefi.o hf2d_2a.o hf2d_2b.o hf2d_2a2b.o hf2d_3a.o hf2d_3a2b.o hf2d_all.o hf1PRtoAB.o hf2PRtoAB.o hf2QStoCD.o hfd3oi.o hf1d_cosmo.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwints.a Making all in texas Compiling abcd.F... Compiling texas_face.F... Compiling texas_hf.F... Compiling big_service.F... Compiling getmem.F... Compiling amshift.F... Compiling assemblx.F... Compiling spec_block.F... Compiling cshneg.f... Compiling d_datlog.F... Compiling spec_calcint.F... Compiling spec_destiny.F... Compiling memoha.F... Compiling precalc2.F... Compiling prepint.F... Compiling lab_reorder.F... Compiling rt123.F... Compiling shells.F... Compiling time.f... Compiling zeroint.F... Compiling missing.f... Compiling texas_stubs.F... zeroint.F:41:72: 41 | call setnot(nbls,nbls1,bl(indx),bl(idxnot),bl(idpres)) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(4) zeroint.F:41:72: 41 | call setnot(nbls,nbls1,bl(indx),bl(idxnot),bl(idpres)) | 1 Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(4) zeroint.F:41:72: 41 | call setnot(nbls,nbls1,bl(indx),bl(idxnot),bl(idpres)) | 1 Warning: Type mismatch in argument 'idpres' at (1); passed REAL(8) to INTEGER(4) zeroint.F:45:72: 45 | call zerosp(lnijkl,nbls,bl(ibuf),bl(idxnot),nbls2,ngcd) | 1 Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(4) zeroint.F:57:72: 57 | * bl(ibut2),l01,l02,nfu(nqij)+1,nfu(nqkl)+1 ) | 1 Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(4) zeroint.F:70:72: 70 | * bl(ibut2 ),lqij,l02,ijbeg,klbeg) | 1 Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(4) zeroint.F:86:72: 86 | * bl(ibut2 ),lqij,l02,ijbeg,klbeg) | 1 Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(4) zeroint.F:101:72: 101 | * bl(ibut2 ),l01,lqkl,ijbeg,klbeg) | 1 Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(4) zeroint.F:116:72: 116 | * bl(ibut2 ),l01,lqkl,ijbeg,klbeg) | 1 Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(4) zeroint.F:132:72: 132 | * bl(ibut2 ),lij3,l02,ijbeg,klbeg) | 1 Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(4) zeroint.F:146:72: 146 | * bl(ibut2 ),l01,lkl3,ijbeg,klbeg) | 1 Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(4) zeroint.F:160:72: 160 | * bl(ibut2 ),lqij,lqkl,ijbeg,klbeg) | 1 Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(4) zeroint.F:174:72: 174 | * bl(ibut2 ),lqij,lqkl,ijbeg,klbeg) | 1 Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(4) zeroint.F:188:72: 188 | * bl(ibut2 ),lqij,lqkl,ijbeg,klbeg) | 1 Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(4) zeroint.F:202:72: 202 | * bl(ibut2 ),lqij,lqkl,ijbeg,klbeg) | 1 Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(4) zeroint.F:218:72: 218 | * bl(ibut2 ),lqmx,l3l,1 ,1) | 1 Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(4) zeroint.F:230:72: 230 | * bl(ibut2 ),lqmx,l3l,1 ,1) | 1 Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(4) zeroint.F:242:72: 242 | * bl(ibut2 ),l3l,lqmx,1 ,1) | 1 Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(4) zeroint.F:254:72: 254 | * bl(ibut2 ),l3l,lqmx,1 ,1) | 1 Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(4) zeroint.F:269:72: 269 | * bl(ibut2 ),lsss,lsss,1 ,1) | 1 Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(4) texas_stubs.F:7:0: 7 | #define USE_TEXAS Warning: "USE_TEXAS" redefined :9:0: note: this is the location of the previous definition Compiling uniq_pairs.F... big_service.F:805:72: 805 | s=zero | ^ Warning: 'zero' is used uninitialized [-Wuninitialized] big_service.F:805:12: 805 | s=zero | ^ note: 'zero' was declared here Compiling transfor.F... spec_block.F:84:72: 84 | * bl(nblock1),nbl1,nbl2,nbl4) | 1 Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(4) spec_block.F:94:72: 94 | call make_nblock1_back(ncs,nbl1,bl(nblock1),bl(nblock1_back)) | 1 Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(4) spec_block.F:94:72: 94 | call make_nblock1_back(ncs,nbl1,bl(nblock1),bl(nblock1_back)) | 1 Warning: Type mismatch in argument 'nblock1_back' at (1); passed REAL(8) to INTEGER(4) spec_block.F:114:72: 114 | call blk_pairs(nbl1,nbl2,bl(nblock1),bl(npard)) | 1 Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(4) spec_block.F:114:72: 114 | call blk_pairs(nbl1,nbl2,bl(nblock1),bl(npard)) | 1 Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(4) spec_block.F:122:72: 122 | * bl(mxsize),bl(mxpair)) | 1 Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(4) spec_block.F:122:72: 122 | * bl(mxsize),bl(mxpair)) | 1 Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(4) spec_block.F:122:72: 122 | * bl(mxsize),bl(mxpair)) | 1 Warning: Type mismatch in argument 'mxsize' at (1); passed REAL(8) to INTEGER(4) spec_block.F:122:72: 122 | * bl(mxsize),bl(mxpair)) | 1 Warning: Type mismatch in argument 'mxpair' at (1); passed REAL(8) to INTEGER(4) spec_block.F:41:72: 41 | call block_info(inx,bl(nblock1),bl(npard),nbl2) | 1 Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(4) spec_block.F:41:72: 41 | call block_info(inx,bl(nblock1),bl(npard),nbl2) | 1 Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(4) spec_block.F:1632:72: 1632 | * bl(nklbd),bl(nkled)) | 1 Warning: Type mismatch in argument 'nqrt' at (1); passed REAL(8) to INTEGER(4) spec_block.F:1632:72: 1632 | * bl(nklbd),bl(nkled)) | 1 Warning: Type mismatch in argument 'nibl' at (1); passed REAL(8) to INTEGER(4) spec_block.F:1632:72: 1632 | * bl(nklbd),bl(nkled)) | 1 Warning: Type mismatch in argument 'nkbl' at (1); passed REAL(8) to INTEGER(4) spec_block.F:1632:72: 1632 | * bl(nklbd),bl(nkled)) | 1 Warning: Type mismatch in argument 'nijb' at (1); passed REAL(8) to INTEGER(4) spec_block.F:1632:72: 1632 | * bl(nklbd),bl(nkled)) | 1 Warning: Type mismatch in argument 'nije' at (1); passed REAL(8) to INTEGER(4) spec_block.F:1632:72: 1632 | * bl(nklbd),bl(nkled)) | 1 Warning: Type mismatch in argument 'nklb' at (1); passed REAL(8) to INTEGER(4) spec_block.F:1632:72: 1632 | * bl(nklbd),bl(nkled)) | 1 Warning: Type mismatch in argument 'nkle' at (1); passed REAL(8) to INTEGER(4) texas_hf.F:436:72: 436 | * icspnl,jcspnl,kcspnl,lcspnl) | 1 Warning: Type mismatch in argument 'ncshell' at (1); passed REAL(8) to INTEGER(4) texas_hf.F:436:72: 436 | * icspnl,jcspnl,kcspnl,lcspnl) | 1 Warning: Type mismatch in argument 'icstxs' at (1); passed REAL(8) to INTEGER(4) texas_hf.F:436:72: 436 | * icspnl,jcspnl,kcspnl,lcspnl) | 1 Warning: Type mismatch in argument 'jcstxs' at (1); passed REAL(8) to INTEGER(4) texas_hf.F:436:72: 436 | * icspnl,jcspnl,kcspnl,lcspnl) | 1 Warning: Type mismatch in argument 'kcstxs' at (1); passed REAL(8) to INTEGER(4) texas_hf.F:436:72: 436 | * icspnl,jcspnl,kcspnl,lcspnl) | 1 Warning: Type mismatch in argument 'lcstxs' at (1); passed REAL(8) to INTEGER(4) texas_hf.F:470:72: 470 | * bl(iqorder),bl(isblpoin) ) | 1 Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(4) texas_hf.F:470:72: 470 | * bl(iqorder),bl(isblpoin) ) | 1 Warning: Type mismatch in argument 'klblock' at (1); passed REAL(8) to INTEGER(4) texas_hf.F:470:72: 470 | * bl(iqorder),bl(isblpoin) ) | 1 Warning: Type mismatch in argument 'ijpres2' at (1); passed REAL(8) to INTEGER(4) texas_hf.F:470:72: 470 | * bl(iqorder),bl(isblpoin) ) | 1 Warning: Type mismatch in argument 'klpres2' at (1); passed REAL(8) to INTEGER(4) texas_hf.F:470:72: 470 | * bl(iqorder),bl(isblpoin) ) | 1 Warning: Type mismatch in argument 'isupblk' at (1); passed REAL(8) to INTEGER(4) texas_hf.F:470:72: 470 | * bl(iqorder),bl(isblpoin) ) | 1 Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(4) texas_hf.F:470:72: 470 | * bl(iqorder),bl(isblpoin) ) | 1 Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(4) texas_hf.F:470:72: 470 | * bl(iqorder),bl(isblpoin) ) | 1 Warning: Type mismatch in argument 'nblock1_back' at (1); passed REAL(8) to INTEGER(4) texas_hf.F:470:72: 470 | * bl(iqorder),bl(isblpoin) ) | 1 Warning: Type mismatch in argument 'iqorder' at (1); passed REAL(8) to INTEGER(4) texas_hf.F:470:72: 470 | * bl(iqorder),bl(isblpoin) ) | 1 Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(4) texas_hf.F:485:72: 485 | * bl(iqorder),ngcont) | 1 Warning: Type mismatch in argument 'itxspnl' at (1); passed REAL(8) to INTEGER(4) texas_hf.F:485:72: 485 | * bl(iqorder),ngcont) | 1 Warning: Type mismatch in argument 'iqorder' at (1); passed REAL(8) to INTEGER(4) texas_hf.F:493:72: 493 | call supblks_point(nsupblk,bl(isblsize),bl(isblpoint)) | 1 Warning: Type mismatch in argument 'isbl_size' at (1); passed REAL(8) to INTEGER(4) texas_hf.F:493:72: 493 | call supblks_point(nsupblk,bl(isblsize),bl(isblpoint)) | 1 Warning: Type mismatch in argument 'isbl_point' at (1); passed REAL(8) to INTEGER(4) texas_hf.F:504:72: 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) | 1 Warning: Type mismatch in argument 'maxsize' at (1); passed REAL(8) to INTEGER(4) texas_hf.F:504:72: 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) | 1 Warning: Type mismatch in argument 'maxpair' at (1); passed REAL(8) to INTEGER(4) texas_hf.F:504:72: 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) | 1 Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(4) texas_hf.F:504:72: 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) | 1 Warning: Type mismatch in argument 'klblock' at (1); passed REAL(8) to INTEGER(4) texas_hf.F:504:72: 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) | 1 Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(4) texas_hf.F:504:72: 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) | 1 Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(4) texas_hf.F:504:72: 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) | 1 Warning: Type mismatch in argument 'isbl_point' at (1); passed REAL(8) to INTEGER(4) texas_hf.F:504:72: 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) | 1 Warning: Type mismatch in argument 'ijpres2' at (1); passed REAL(8) to INTEGER(4) texas_hf.F:504:72: 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) | 1 Warning: Type mismatch in argument 'klpres2' at (1); passed REAL(8) to INTEGER(4) texas_hf.F:504:72: 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) | 1 Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(4) texas_hf.F:504:72: 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) | 1 Warning: Type mismatch in argument 'isbl_part' at (1); passed REAL(8) to INTEGER(4) texas_hf.F:512:72: 512 | * bl(isbl_split),isplit ) | 1 Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(4) texas_hf.F:512:72: 512 | * bl(isbl_split),isplit ) | 1 Warning: Type mismatch in argument 'klblock' at (1); passed REAL(8) to INTEGER(4) texas_hf.F:512:72: 512 | * bl(isbl_split),isplit ) | 1 Warning: Type mismatch in argument 'ijpres2' at (1); passed REAL(8) to INTEGER(4) texas_hf.F:512:72: 512 | * bl(isbl_split),isplit ) | 1 Warning: Type mismatch in argument 'klpres2' at (1); passed REAL(8) to INTEGER(4) texas_hf.F:512:72: 512 | * bl(isbl_split),isplit ) | 1 Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(4) texas_hf.F:512:72: 512 | * bl(isbl_split),isplit ) | 1 Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(4) texas_hf.F:512:72: 512 | * bl(isbl_split),isplit ) | 1 Warning: Type mismatch in argument 'isbl_part' at (1); passed REAL(8) to INTEGER(4) texas_hf.F:512:72: 512 | * bl(isbl_split),isplit ) | 1 Warning: Type mismatch in argument 'isbl_split' at (1); passed REAL(8) to INTEGER(4) texas_hf.F:521:72: 521 | call blk_capab(nbl2,bl(npard),bl(isblsize),nquart,nquartot) | 1 Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(4) texas_hf.F:521:72: 521 | call blk_capab(nbl2,bl(npard),bl(isblsize),nquart,nquartot) | 1 Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(4) texas_hf.F:936:72: 936 | call tfer_i(bltxs(npard_R), blscr(npard), npard_S ) | 1 Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(4) texas_hf.F:936:72: 936 | call tfer_i(bltxs(npard_R), blscr(npard), npard_S ) | 1 Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(4) texas_hf.F:937:72: 937 | call tfer_i(bltxs(mxsize_R),blscr(mxsize), mxsize_S ) | 1 Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(4) texas_hf.F:937:72: 937 | call tfer_i(bltxs(mxsize_R),blscr(mxsize), mxsize_S ) | 1 Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(4) texas_hf.F:938:72: 938 | call tfer_i(bltxs(mxpair_R),blscr(mxpair), mxpair_S ) | 1 Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(4) texas_hf.F:938:72: 938 | call tfer_i(bltxs(mxpair_R),blscr(mxpair), mxpair_S ) | 1 Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(4) texas_hf.F:939:72: 939 | call tfer_i(bltxs(nblock1_R),blscr(nblock1), nblock1_S ) | 1 Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(4) texas_hf.F:939:72: 939 | call tfer_i(bltxs(nblock1_R),blscr(nblock1), nblock1_S ) | 1 Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(4) texas_hf.F:941:72: 941 | * (bltxs(nblock1_back_R),blscr(nblock1_back), nblock1_back_S ) | 1 Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(4) texas_hf.F:941:72: 941 | * (bltxs(nblock1_back_R),blscr(nblock1_back), nblock1_back_S ) | 1 Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(4) spec_calcint.F:102:72: 102 | call doblock2(ibl,bl(ijblock),idoit) | 1 Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(4) spec_calcint.F:106:72: 106 | call doblock2(kbl,bl(klblock),jdoit) | 1 Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(4) spec_calcint.F:111:72: 111 | * isbl_size,isbl_point) | 1 Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(4) spec_calcint.F:111:72: 111 | * isbl_size,isbl_point) | 1 Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(4) spec_calcint.F:114:72: 114 | * isbdo,bl(isbl_split) ) | 1 Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(4) spec_calcint.F:114:72: 114 | * isbdo,bl(isbl_split) ) | 1 Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(4) spec_calcint.F:114:72: 114 | * isbdo,bl(isbl_split) ) | 1 Warning: Type mismatch in argument 'isbl_split' at (1); passed REAL(8) to INTEGER(4) spec_calcint.F:126:72: 126 | call get_nparts(isupb,bl(isbl_part),nparts) | 1 Warning: Type mismatch in argument 'isbl_part' at (1); passed REAL(8) to INTEGER(4) spec_calcint.F:134:72: 134 | * bl(isbl_copy) ) | 1 Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(4) spec_calcint.F:134:72: 134 | * bl(isbl_copy) ) | 1 Warning: Type mismatch in argument 'isbl_copy' at (1); passed REAL(8) to INTEGER(4) spec_calcint.F:136:72: 136 | * bl(isbl_copy),maxsize) | 1 Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(4) spec_calcint.F:136:72: 136 | * bl(isbl_copy),maxsize) | 1 Warning: Type mismatch in argument 'isbl_copy' at (1); passed REAL(8) to INTEGER(4) spec_calcint.F:158:72: 158 | * bl(ijpres2),bl(klpres2) ) | 1 Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(4) spec_calcint.F:158:72: 158 | * bl(ijpres2),bl(klpres2) ) | 1 Warning: Type mismatch in argument 'ijpres2' at (1); passed REAL(8) to INTEGER(4) spec_calcint.F:158:72: 158 | * bl(ijpres2),bl(klpres2) ) | 1 Warning: Type mismatch in argument 'klpres2' at (1); passed REAL(8) to INTEGER(4) spec_calcint.F:180:72: 180 | * ibl,bl(ijblock),igo_back ) | 1 Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(4) spec_calcint.F:180:72: 180 | * ibl,bl(ijblock),igo_back ) | 1 Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(4) spec_calcint.F:180:72: 180 | * ibl,bl(ijblock),igo_back ) | 1 Warning: Type mismatch in argument 'isbl_split' at (1); passed REAL(8) to INTEGER(4) spec_calcint.F:180:72: 180 | * ibl,bl(ijblock),igo_back ) | 1 Warning: Type mismatch in argument 'isbl_copy' at (1); passed REAL(8) to INTEGER(4) spec_calcint.F:180:72: 180 | * ibl,bl(ijblock),igo_back ) | 1 Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(4) amshift.F:82:72: 82 | call make_indxx(bl(indxx),lni,lnj,lnk,lnl) | 1 Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(4) spec_calcint.F:255:72: 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) | 1 Warning: Type mismatch in argument 'nibl' at (1); passed REAL(8) to INTEGER(4) amshift.F:141:72: 141 | * bl(indxx),lni*lnj,lnk*lnl) | 1 Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(4) spec_calcint.F:255:72: 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) | 1 Warning: Type mismatch in argument 'nkbl' at (1); passed REAL(8) to INTEGER(4) amshift.F:168:72: 168 | * bl(indxx),lni,lnj,lnk,lnl) | 1 Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(4) amshift.F:180:72: 180 | * bl(indxx),lni,lnj,lnk,lnl) | 1 Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(4) spec_calcint.F:255:72: 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) | 1 Warning: Type mismatch in argument 'nijb' at (1); passed REAL(8) to INTEGER(4) spec_calcint.F:255:72: 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) | 1 Warning: Type mismatch in argument 'nije' at (1); passed REAL(8) to INTEGER(4) amshift.F:195:72: 195 | * bl(indxx),lni,lnj,lnk,lnl) | 1 Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(4) spec_calcint.F:255:72: 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) | 1 Warning: Type mismatch in argument 'nklb' at (1); passed REAL(8) to INTEGER(4) spec_calcint.F:255:72: 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) | 1 Warning: Type mismatch in argument 'nkle' at (1); passed REAL(8) to INTEGER(4) amshift.F:219:72: 219 | * bl(indxx),lni,lnj,lnk,lnl) | 1 Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(4) spec_calcint.F:255:72: 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) | 1 Warning: Type mismatch in argument 'nblok1' at (1); passed REAL(8) to INTEGER(4) spec_calcint.F:255:72: 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) | 1 Warning: Type mismatch in argument 'nqrt' at (1); passed REAL(8) to INTEGER(4) amshift.F:251:72: 251 | * bl(indxx),lni,lnj,lnk,lnl) | 1 Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(4) spec_calcint.F:379:72: 379 | * isbl_size,isbl_point) | 1 Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(4) spec_calcint.F:379:72: 379 | * isbl_size,isbl_point) | 1 Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(4) amshift.F:299:72: 299 | * bl(indxx),lni,lnj,lnk,lnl) | 1 Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(4) amshift.F:341:72: 341 | * bl(indxx),lni,lnj,lnk,lnl) | 1 Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(4) spec_calcint.F:386:72: 386 | * bl(ijpres2),bl(klpres2),bl(isymm),nblok1,nqrt) | 1 Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(4) spec_calcint.F:386:72: 386 | * bl(ijpres2),bl(klpres2),bl(isymm),nblok1,nqrt) | 1 Warning: Type mismatch in argument 'ijpres2' at (1); passed REAL(8) to INTEGER(4) spec_calcint.F:386:72: 386 | * bl(ijpres2),bl(klpres2),bl(isymm),nblok1,nqrt) | 1 Warning: Type mismatch in argument 'klpres2' at (1); passed REAL(8) to INTEGER(4) spec_calcint.F:386:72: 386 | * bl(ijpres2),bl(klpres2),bl(isymm),nblok1,nqrt) | 1 Warning: Type mismatch in argument 'ijklpres' at (1); passed REAL(8) to INTEGER(4) spec_calcint.F:406:72: 406 | * bl(isymm),nblspec) | 1 Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(4) spec_calcint.F:406:72: 406 | * bl(isymm),nblspec) | 1 Warning: Type mismatch in argument 'ijklpres' at (1); passed REAL(8) to INTEGER(4) spec_calcint.F:551:72: 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) | 1 Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(4) spec_calcint.F:551:72: 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) | 1 Warning: Type mismatch in argument 'map_ij' at (1); passed REAL(8) to INTEGER(4) spec_calcint.F:551:72: 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) | 1 Warning: Type mismatch in argument 'map_kl' at (1); passed REAL(8) to INTEGER(4) spec_calcint.F:551:72: 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) | 1 Warning: Type mismatch in argument 'indxij' at (1); passed REAL(8) to INTEGER(4) spec_calcint.F:551:72: 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) | 1 Warning: Type mismatch in argument 'indxkl' at (1); passed REAL(8) to INTEGER(4) spec_calcint.F:551:72: 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) | 1 Warning: Type mismatch in argument 'ipres' at (1); passed REAL(8) to INTEGER(4) spec_calcint.F:551:72: 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) | 1 Warning: Type mismatch in argument 'indxp' at (1); passed REAL(8) to INTEGER(4) spec_calcint.F:1404:72: 1404 | * isbl_size,isbl_point) | 1 Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(4) spec_calcint.F:1404:72: 1404 | * isbl_size,isbl_point) | 1 Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(4) spec_calcint.F:1455:72: 1455 | * isbl_size,isbl_point) | 1 Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(4) spec_calcint.F:1455:72: 1455 | * isbl_size,isbl_point) | 1 Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(4) spec_calcint.F:1459:72: 1459 | * bl(map_n0), nbls_n0) | 1 Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(4) spec_calcint.F:1459:72: 1459 | * bl(map_n0), nbls_n0) | 1 Warning: Type mismatch in argument 'map_n0' at (1); passed REAL(8) to INTEGER(4) spec_calcint.F:893:72: 893 | * isbl_size,isbl_point) | 1 Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(4) spec_calcint.F:893:72: 893 | * isbl_size,isbl_point) | 1 Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(4) spec_calcint.F:897:72: 897 | * bl(map_n0), nbls_n0) | 1 Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(4) spec_calcint.F:897:72: 897 | * bl(map_n0), nbls_n0) | 1 Warning: Type mismatch in argument 'map_n0' at (1); passed REAL(8) to INTEGER(4) spec_calcint.F:1793:72: 1793 | * isbl_size,isbl_point) | 1 Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(4) spec_calcint.F:1793:72: 1793 | * isbl_size,isbl_point) | 1 Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(4) spec_calcint.F:1815:72: 1815 | * isbl_size,isbl_point) | 1 Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(4) spec_calcint.F:1815:72: 1815 | * isbl_size,isbl_point) | 1 Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(4) spec_calcint.F:1819:72: 1819 | * bl(map_n0), nbls_n0) | 1 Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(4) spec_calcint.F:1819:72: 1819 | * bl(map_n0), nbls_n0) | 1 Warning: Type mismatch in argument 'map_n0' at (1); passed REAL(8) to INTEGER(4) spec_calcint.F:1237:72: 1237 | * isbl_size,isbl_point) | 1 Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(4) spec_calcint.F:1237:72: 1237 | * isbl_size,isbl_point) | 1 Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(4) spec_calcint.F:1241:72: 1241 | * bl(map_n0), nbls_n0) | 1 Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(4) spec_calcint.F:1241:72: 1241 | * bl(map_n0), nbls_n0) | 1 Warning: Type mismatch in argument 'map_n0' at (1); passed REAL(8) to INTEGER(4) spec_calcint.F:2234:72: 2234 | * bl(map_ij),bl(map_kl) ) | 1 Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(4) spec_calcint.F:2234:72: 2234 | * bl(map_ij),bl(map_kl) ) | 1 Warning: Type mismatch in argument 'kl_uniqe' at (1); passed REAL(8) to INTEGER(4) spec_calcint.F:2234:72: 2234 | * bl(map_ij),bl(map_kl) ) | 1 Warning: Type mismatch in argument 'map_ij' at (1); passed REAL(8) to INTEGER(4) spec_calcint.F:2234:72: 2234 | * bl(map_ij),bl(map_kl) ) | 1 Warning: Type mismatch in argument 'map_kl' at (1); passed REAL(8) to INTEGER(4) spec_calcint.F:41:72: 41 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) | 1 Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(4) spec_calcint.F:41:72: 41 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) | 1 Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(4) spec_calcint.F:41:72: 41 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) | 1 Warning: Type mismatch in argument 'mxsize' at (1); passed REAL(8) to INTEGER(4) Compiling gencon.f... Compiling derivat.F... Compiling convert.f... uniq_pairs.F:73:72: 73 | call do_tmp1(isbl_size,isbl_q,ijpres2,bl(ij_temp),iqu ) | 1 Warning: Type mismatch in argument 'ij_temp' at (1); passed REAL(8) to INTEGER(4) uniq_pairs.F:74:72: 74 | call do_uniq(iqu,bl(ij_temp), ibl_uniqe ,ij_u) | 1 Warning: Type mismatch in argument 'itmp' at (1); passed REAL(8) to INTEGER(4) uniq_pairs.F:40:72: 40 | * bl(ij_uniqe) , nij_uniqe ) | 1 Warning: Type mismatch in argument 'ibl_uniqe' at (1); passed REAL(8) to INTEGER(4) uniq_pairs.F:42:72: 42 | * bl(kl_uniqe) , nkl_uniqe ) | 1 Warning: Type mismatch in argument 'ibl_uniqe' at (1); passed REAL(8) to INTEGER(4) precalc2.F:34:72: 34 | * nij_uniqe,bl(ij_uniqe_p) ) | 1 Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(4) precalc2.F:42:72: 42 | * nij_uniqe,bl(ij_uniqe_p) ) | 1 Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(4) precalc2.F:75:72: 75 | * nkl_uniqe,bl(kl_uniqe_p) ) | 1 Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(4) precalc2.F:83:72: 83 | * nkl_uniqe,bl(kl_uniqe_p) ) | 1 Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(4) precalc2.F:312:72: 312 | * nij_uniqe,bl(ij_uniqe_p) ) | 1 Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(4) precalc2.F:317:72: 317 | * nij_uniqe,bl(ij_uniqe_p) ) | 1 Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(4) precalc2.F:336:72: 336 | * nkl_uniqe,bl(kl_uniqe_p) ) | 1 Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(4) precalc2.F:341:72: 341 | * nkl_uniqe,bl(kl_uniqe_p)) | 1 Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(4) precalc2.F:351:72: 351 | * nij_uniqe,bl(ij_uniqe_p),nkl_uniqe,bl(kl_uniqe_p)) | 1 Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(4) precalc2.F:351:72: 351 | * nij_uniqe,bl(ij_uniqe_p),nkl_uniqe,bl(kl_uniqe_p)) | 1 Warning: Type mismatch in argument 'kl_uniqe' at (1); passed REAL(8) to INTEGER(4) precalc2.F:357:72: 357 | * nij_uniqe,bl(ij_uniqe_p),nkl_uniqe,bl(kl_uniqe_p)) | 1 Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(4) precalc2.F:357:72: 357 | * nij_uniqe,bl(ij_uniqe_p),nkl_uniqe,bl(kl_uniqe_p)) | 1 Warning: Type mismatch in argument 'kl_uniqe' at (1); passed REAL(8) to INTEGER(4) precalc2.F:1346:72: 1346 | * nij_uniqe,bl(ij_uniqe_p) ) | 1 Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(4) precalc2.F:1370:72: 1370 | * nkl_uniqe,bl(kl_uniqe_p) ) | 1 Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(4) precalc2.F:1390:72: 1390 | * nij_uniqe,bl(ij_uniqe_p),nkl_uniqe,bl(kl_uniqe_p)) | 1 Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(4) precalc2.F:1390:72: 1390 | * nij_uniqe,bl(ij_uniqe_p),nkl_uniqe,bl(kl_uniqe_p)) | 1 Warning: Type mismatch in argument 'kl_uniqe' at (1); passed REAL(8) to INTEGER(4) Compiling test_calc2.f... assemblx.F:1438:72: 1438 | * bl(indx), ijenx,klenx) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(4) assemblx.F:1456:72: 1456 | * bl(indx), ijenx,klenx) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(4) assemblx.F:1473:72: 1473 | * bl(indx), ijenx,klenx) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(4) assemblx.F:1491:72: 1491 | * bl(indx), ijenx,klenx) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(4) assemblx.F:1506:72: 1506 | * bl(indx),ij3b,kl3b) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(4) assemblx.F:1519:72: 1519 | * bl(indx), ij3b,kl3b) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(4) assemblx.F:1531:72: 1531 | * bl(indx)) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(4) assemblx.F:1543:72: 1543 | * bl(indx)) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(4) assemblx.F:1555:72: 1555 | * bl(indx)) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(4) assemblx.F:1567:72: 1567 | * bl(indx)) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(4) assemblx.F:1582:72: 1582 | * lck,lcij,bl(indx)) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(4) assemblx.F:1593:72: 1593 | * lcl,lcij,bl(indx)) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(4) assemblx.F:1604:72: 1604 | * lci,lckl,bl(indx)) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(4) assemblx.F:1615:72: 1615 | * lcj,lckl,bl(indx)) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(4) assemblx.F:1626:72: 1626 | * lcij,lckl,bl(indx)) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(4) assemblx.F:680:72: 680 | * bl(idx1),bl(indx), ijenx,klenx) | 1 Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(4) assemblx.F:680:72: 680 | * bl(idx1),bl(indx), ijenx,klenx) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(4) assemblx.F:698:72: 698 | * bl(idx1),bl(indx), ijenx,klenx) | 1 Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(4) assemblx.F:698:72: 698 | * bl(idx1),bl(indx), ijenx,klenx) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(4) assemblx.F:715:72: 715 | * bl(idx2),bl(indx), ijenx,klenx) | 1 Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(4) assemblx.F:715:72: 715 | * bl(idx2),bl(indx), ijenx,klenx) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(4) assemblx.F:733:72: 733 | * bl(idx2),bl(indx), ijenx,klenx) | 1 Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(4) assemblx.F:733:72: 733 | * bl(idx2),bl(indx), ijenx,klenx) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(4) assemblx.F:748:72: 748 | * bl(idx1),bl(indx),ij3b,kl3b) | 1 Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(4) assemblx.F:748:72: 748 | * bl(idx1),bl(indx),ij3b,kl3b) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(4) assemblx.F:761:72: 761 | * bl(idx2),bl(indx), ij3b,kl3b) | 1 Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(4) assemblx.F:761:72: 761 | * bl(idx2),bl(indx), ij3b,kl3b) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(4) assemblx.F:773:72: 773 | * bl(idx1),bl(idx2),bl(indx)) | 1 Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(4) assemblx.F:773:72: 773 | * bl(idx1),bl(idx2),bl(indx)) | 1 Warning: Type mismatch in argument 'idx2' at (1); passed REAL(8) to INTEGER(4) assemblx.F:773:72: 773 | * bl(idx1),bl(idx2),bl(indx)) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(4) assemblx.F:785:72: 785 | * bl(idx1),bl(idx2),bl(indx)) | 1 Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(4) assemblx.F:785:72: 785 | * bl(idx1),bl(idx2),bl(indx)) | 1 Warning: Type mismatch in argument 'idx2' at (1); passed REAL(8) to INTEGER(4) assemblx.F:785:72: 785 | * bl(idx1),bl(idx2),bl(indx)) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(4) assemblx.F:797:72: 797 | * bl(idx1),bl(idx2),bl(indx)) | 1 Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(4) assemblx.F:797:72: 797 | * bl(idx1),bl(idx2),bl(indx)) | 1 Warning: Type mismatch in argument 'idx2' at (1); passed REAL(8) to INTEGER(4) assemblx.F:797:72: 797 | * bl(idx1),bl(idx2),bl(indx)) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(4) assemblx.F:809:72: 809 | * bl(idx1),bl(idx2),bl(indx)) | 1 Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(4) assemblx.F:809:72: 809 | * bl(idx1),bl(idx2),bl(indx)) | 1 Warning: Type mismatch in argument 'idx2' at (1); passed REAL(8) to INTEGER(4) assemblx.F:809:72: 809 | * bl(idx1),bl(idx2),bl(indx)) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(4) assemblx.F:824:72: 824 | * lck,lcij,npij,npkl,bl(idx1),bl(idx2),bl(indx)) | 1 Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(4) assemblx.F:824:72: 824 | * lck,lcij,npij,npkl,bl(idx1),bl(idx2),bl(indx)) | 1 Warning: Type mismatch in argument 'idx2' at (1); passed REAL(8) to INTEGER(4) assemblx.F:824:72: 824 | * lck,lcij,npij,npkl,bl(idx1),bl(idx2),bl(indx)) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(4) assemblx.F:835:72: 835 | * lcl,lcij,npij,npkl,bl(idx1),bl(idx2),bl(indx)) | 1 Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(4) assemblx.F:835:72: 835 | * lcl,lcij,npij,npkl,bl(idx1),bl(idx2),bl(indx)) | 1 Warning: Type mismatch in argument 'idx2' at (1); passed REAL(8) to INTEGER(4) assemblx.F:835:72: 835 | * lcl,lcij,npij,npkl,bl(idx1),bl(idx2),bl(indx)) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(4) assemblx.F:846:72: 846 | * lci,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) | 1 Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(4) assemblx.F:846:72: 846 | * lci,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) | 1 Warning: Type mismatch in argument 'idx2' at (1); passed REAL(8) to INTEGER(4) assemblx.F:846:72: 846 | * lci,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(4) assemblx.F:857:72: 857 | * lcj,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) | 1 Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(4) assemblx.F:857:72: 857 | * lcj,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) | 1 Warning: Type mismatch in argument 'idx2' at (1); passed REAL(8) to INTEGER(4) assemblx.F:857:72: 857 | * lcj,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(4) assemblx.F:868:72: 868 | * lcij,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) | 1 Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(4) assemblx.F:868:72: 868 | * lcij,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) | 1 Warning: Type mismatch in argument 'idx2' at (1); passed REAL(8) to INTEGER(4) assemblx.F:868:72: 868 | * lcij,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(4) assemblx.F:55:72: 55 | * bl(ibuf2),bl(indx)) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(4) assemblx.F:64:72: 64 | * bl(iaax),bl(ibbx),bl(iccx)) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(4) assemblx.F:69:72: 69 | * bl(iaax),bl(ibbx),bl(iccx)) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(4) assemblx.F:76:72: 76 | * bl(iaax),bl(ibbx),bl(iccx)) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(4) assemblx.F:81:72: 81 | * bl(iaax),bl(ibbx),bl(iccx)) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(4) assemblx.F:91:72: 91 | * bl(iaax),bl(ibbx),bl(iccx),bl(iexpo)) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(4) assemblx.F:96:72: 96 | * bl(iaax),bl(ibbx),bl(iccx)) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(4) gencon.f:352:72: 352 | * bl(indx),nbls1, ngcd,bl(igcoet) ) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(4) gencon.f:366:72: 366 | * bl(igc_ax),bl(igc_bx),bl(igc_cx) ) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(4) gencon.f:370:72: 370 | * bl(igc_ax),bl(igc_bx),bl(igc_cx) ) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(4) Compiling screened_op.F... texas_face.F:1064:72: 1064 | * iprint,ncs,inx(inxx),ntxs_scr_size) | 1 Warning: Type mismatch in argument 'ishell_blk' at (1); passed REAL(8) to INTEGER(4) texas_face.F:1463:48: 1353 | if (rtdb_get(rtdb,'int:txs:icheck',MT_INT,1,int_tmp)) then | 2 ...... 1463 | if (rtdb_get(rtdb,'int:txs:limi',MT_INT,3,rtdblim)) then | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) texas_face.F:1552:19: 1552 | common /ganz/ ll9(9) ,na,nn4(4) | 1 Warning: Named COMMON block 'ganz' at (1) shall be of the same size as elsewhere (56 vs 336 bytes) texas_face.F:1159:19: 1159 | common /ganz/ lcore,iov,last,nganz(67) | 1 Warning: Named COMMON block 'ganz' at (1) shall be of the same size as elsewhere (280 vs 336 bytes) texas_face.F:523:25: 523 | common /ctxs_index/ maxsh,ifp,inx(mxsh) | 1 Warning: Named COMMON block 'ctxs_index' at (1) shall be of the same size as elsewhere (760008 vs 12 bytes) texas_face.F:1757:25: 1757 | common /ctxs_index/ maxsh,ifp,inx(1) | 1 Warning: Named COMMON block 'ctxs_index' at (1) shall be of the same size as elsewhere (12 vs 760008 bytes) texas_face.F:1917:25: 1917 | common /ctxs_index/ maxsh,ifp,inx(1) | 1 Warning: Named COMMON block 'ctxs_index' at (1) shall be of the same size as elsewhere (12 vs 760008 bytes) Compiling trobsa.F... trobsa.F:292:72: 292 | call find_unstable(stable,nbls1, bl(iq_u),nbls1_u) | 1 Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(4) trobsa.F:329:72: 329 | call copy_unstable_1(nbls1,bl(iq_u),nbls1_u,bl(irys),bl(iconst)) | 1 Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(4) trobsa.F:348:72: 348 | * bl(irhoapb_u),bl(iabnix_u),bl(ixpnx_u),bl(ixwp_u)) | 1 Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(4) trobsa.F:364:72: 364 | * bl(irhocpd_u),bl(icdnix_u),bl(ixqnx_u),bl(ixwq_u)) | 1 Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(4) trobsa.F:372:72: 372 | * bl(ip1234),bl(iabcd),bl(ihabcdx) ) | 1 Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(4) trobsa.F:382:72: 382 | * bl(iwt0),bl(iwt0_u),lnij,lnkl) | 1 Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(4) Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwints.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwints.a abcd.o texas_face.o texas_hf.o big_service.o getmem.o amshift.o assemblx.o spec_block.o cshneg.o d_datlog.o spec_calcint.o spec_destiny.o memoha.o precalc2.o prepint.o lab_reorder.o rt123.o shells.o time.o zeroint.o missing.o texas_stubs.o uniq_pairs.o transfor.o gencon.o derivat.o convert.o test_calc2.o screened_op.o trobsa.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwints.a Making all in ecp Compiling ecp_sph_tens.f... Compiling int_ecp.F... Compiling ecp_3j_prod.f... Compiling ecp_angint.f... Compiling ecp_angrad.f... Compiling ecp_bess_asy.F... Compiling ecp_bess_pow.f... Compiling ecp_c2slower.f... Compiling ecp_bessel.f... Compiling ecp_c2snorm.F... Compiling ecp_c2srecur.f... Compiling ecp_cart_xpd.F... Compiling ecp_contract.f... Compiling ecp_cstrans.F... Compiling ecp_down_m.f... Compiling ecp_gaussq.f... Compiling ecp_init_c2s.F... Compiling ecp_init_con.F... Compiling ecp_int0.F... Compiling ecp_int1.F... Compiling ecp_int2.F... Compiling ecp_integral.F... Compiling ecp_matpi.F... ecp_cart_xpd.F:117:32: 102 | call ycopy(m-a+1,zero,0,tmp(ind_n,ind_m+1),n_n) | 2 ...... 117 | call ycopy (n_n*ind_m,tmp,1,coef(1,ind_s),1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) Compiling ecp_matpr.F... Compiling ecp_radint0.F... Compiling ecp_radint1.F... Compiling ecp_radint2.F... Compiling ecp_s2ccoef.f... Compiling ecp_s2cnorm.F... Compiling ecp_so_ang.F... Compiling ecp_t1_Q0asy.F... Compiling ecp_t1_Q0int.F... Compiling ecp_t1_Q0pow.F... Compiling ecp_t1_Q1asy.F... Compiling ecp_t1_Q1int.F... Compiling ecp_t1_Q1pow.F... Compiling ecp_t1_Q2int.F... Compiling ecp_t2_ghq.F... Compiling ecp_t2_init0.f... Compiling ecp_t2_init1.f... Compiling ecp_t2_init2.F... Compiling ecp_t2_p0pow.F... Compiling ecp_t2_p1pow.F... Compiling ecp_up_k.f... Compiling ecp_local0.F... Compiling ecp_local1.F... Compiling ecp_local2.F... Compiling ecp_locint1.F... Compiling ecp_skipint.F... Compiling ecp_t1_Q3asy.F... Compiling ecp_t1_Q3int.F... Compiling ecp_t1_Q3pow.F... Compiling ecp_t1_Q4int.F... Compiling ecp_t2_init3.f... Compiling ecp_t2_init4.f... Compiling ecp_t2_p3pow.F... Compiling ecp_t2_p4pow.F... Compiling ecp_ind_var.f... Compiling ecp_gradient.F... Compiling ecp_grad_a.F... Compiling ecp_grad_b.F... Compiling ecp_hessian.F... Compiling ecp_int2_k.F... Compiling ecp_local2_k.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwints.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwints.a ecp_sph_tens.o int_ecp.o ecp_3j_prod.o ecp_angint.o ecp_angrad.o ecp_bess_asy.o ecp_bess_pow.o ecp_bessel.o ecp_c2slower.o ecp_c2snorm.o ecp_c2srecur.o ecp_cart_xpd.o ecp_contract.o ecp_cstrans.o ecp_down_m.o ecp_gaussq.o ecp_init_c2s.o ecp_init_con.o ecp_int0.o ecp_int1.o ecp_int2.o ecp_integral.o ecp_matpi.o ecp_matpr.o ecp_radint0.o ecp_radint1.o ecp_radint2.o ecp_s2ccoef.o ecp_s2cnorm.o ecp_so_ang.o ecp_t1_Q0asy.o ecp_t1_Q0int.o ecp_t1_Q0pow.o ecp_t1_Q1asy.o ecp_t1_Q1int.o ecp_t1_Q1pow.o ecp_t1_Q2int.o ecp_t2_ghq.o ecp_t2_init0.o ecp_t2_init1.o ecp_t2_init2.o ecp_t2_p0pow.o ecp_t2_p1pow.o ecp_up_k.o ecp_local0.o ecp_local1.o ecp_local2.o ecp_locint1.o ecp_skipint.o ecp_t1_Q3asy.o ecp_t1_Q3int.o ecp_t1_Q3pow.o ecp_t1_Q4int.o ecp_t2_init3.o ecp_t2_init4.o ecp_t2_p3pow.o ecp_t2_p4pow.o ecp_ind_var.o ecp_gradient.o ecp_grad_a.o ecp_grad_b.o ecp_hessian.o ecp_int2_k.o ecp_local2_k.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwints.a Making all in hondo Compiling hnd_vstat.F... Compiling hnd_whermt.F... Compiling hnd_rt123.F... Compiling hnd_root4.F... Compiling hnd_root5.F... Compiling hnd_droot.F... Compiling hnd_1emem.F... Compiling hnd_init.F... Compiling hnd_set_acc.F... Compiling hnd_stvint.F... Compiling hnd_sxyz.F... Compiling hnd_txyz.F... Compiling hnd_initd.F... Compiling hnd_d1emem.F... Compiling hnd_stvintd.F... Compiling hnd_dderij.F... Compiling hnd_sd_ij.F... Compiling hnd_tvd_ij.F... Compiling hnd_ddtxyz.F... Compiling hnd_hlf_ij.F... Compiling hnd_dervxyz.F... Compiling hnd_initdd.F... Compiling hnd_dd1emem.F... Compiling hnd_stvintdd.F... Compiling hnd_hlfd_ij.F... Compiling hnd_deriaj.F... Compiling hnd_terminate.F... Compiling hnd_denxyz.F... Compiling hnd_elfder.F... Compiling hnd_giaoh01.F... Compiling hnd_giaoh11.F... Compiling hnd_giaol10.F... Compiling hnd_giaos10.F... Compiling hnd_giaotv10.F... Compiling hnd_giaobq10.F... Compiling hnd_giao_init.F... Compiling hnd_giao_1emem.F... Compiling hnd_giao_2emem.F... Compiling hnd_giagnm.F... hnd_giagnm.F:56:13: 54 | do 70 m=2,max | 2 55 | do 70 ig=1,ng 56 | 70 b00(ig,m)=b00(ig,m-1)+b00(ig,1) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) hnd_giagnm.F:64:13: 62 | do 80 n=2,nmax-1 | 2 63 | do 80 ig=1,ng 64 | b10(ig,n)=b10(ig,n-1)+b10(ig,1) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) hnd_giagnm.F:81:29: 79 | do 100 n=2,nmax-1 | 2 80 | do 100 ig=1,ng 81 | gnm(ig,1,n+1,2)=b00(ig,n)*gnm(ig,1,n,1)+d00(ig,1)*gnm(ig,1,n+1,1) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) hnd_giagnm.F:82:29: 79 | do 100 n=2,nmax-1 | 2 ...... 82 | gnm(ig,2,n+1,2)=b00(ig,n)*gnm(ig,2,n,1)+d00(ig,2)*gnm(ig,2,n+1,1) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) hnd_giagnm.F:83:29: 79 | do 100 n=2,nmax-1 | 2 ...... 83 | gnm(ig,3,n+1,2)=b00(ig,n)*gnm(ig,3,n,1)+d00(ig,3)*gnm(ig,3,n+1,1) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) hnd_giagnm.F:95:13: 93 | do 130 m=2,mmax-1 | 2 94 | do 130 ig=1,ng 95 | b01(ig,m)=b01(ig,m-1)+b01(ig,1) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) hnd_giagnm.F:112:29: 110 | do 150 m=2,mmax-1 | 2 111 | do 150 ig=1,ng 112 | gnm(ig,1,2,m+1)=b00(ig,m)*gnm(ig,1,1,m)+c00(ig,1)*gnm(ig,1,1,m+1) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) hnd_giagnm.F:113:29: 110 | do 150 m=2,mmax-1 | 2 ...... 113 | gnm(ig,2,2,m+1)=b00(ig,m)*gnm(ig,2,1,m)+c00(ig,2)*gnm(ig,2,1,m+1) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) hnd_giagnm.F:114:29: 110 | do 150 m=2,mmax-1 | 2 ...... 114 | gnm(ig,3,2,m+1)=b00(ig,m)*gnm(ig,3,1,m)+c00(ig,3)*gnm(ig,3,1,m+1) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) hnd_giagnm.F:129:31: 124 | do 180 m=2,mmax-1 | 2 ...... 129 | 2 b00(ig,m )*gnm(ig,1,n ,m ) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) hnd_giagnm.F:132:31: 124 | do 180 m=2,mmax-1 | 2 ...... 132 | 2 b00(ig,m )*gnm(ig,2,n ,m ) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) hnd_giagnm.F:135:31: 124 | do 180 m=2,mmax-1 | 2 ...... 135 | 2 b00(ig,m )*gnm(ig,3,n ,m ) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) Compiling hnd_giaspd.F... Compiling hnd_jkbcdf.F... Compiling hnd_oechrg.F... Compiling hnd_xyzgia.F... Compiling hnd_giahnd.F... Compiling hnd_giaxyz.F... Compiling hnd_jkwrys.F... Compiling hnd_spdgia.F... Compiling hnd_pso.F... Compiling hnd_ops.F... Compiling hnd_dso.F... Compiling hnd_wleg.F... Compiling hnd_herxyz.F... Compiling hnd_init_1eelec.F... Compiling hnd_init_dso.F... Compiling hnd_init_1emtpl.F... Compiling hnd_init_pso.F... Compiling hnd_init_ops.F... Compiling hnd_veloc.F... Compiling hnd_angmom.F... Compiling hnd_dipxyz.F... Compiling hnd_init_dip.F... Compiling hnd_giaos100.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwints.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwints.a hnd_vstat.o hnd_whermt.o hnd_rt123.o hnd_root4.o hnd_root5.o hnd_droot.o hnd_1emem.o hnd_init.o hnd_set_acc.o hnd_stvint.o hnd_sxyz.o hnd_txyz.o hnd_initd.o hnd_d1emem.o hnd_stvintd.o hnd_dderij.o hnd_sd_ij.o hnd_tvd_ij.o hnd_ddtxyz.o hnd_hlf_ij.o hnd_dervxyz.o hnd_initdd.o hnd_dd1emem.o hnd_stvintdd.o hnd_hlfd_ij.o hnd_deriaj.o hnd_terminate.o hnd_denxyz.o hnd_elfder.o hnd_giaoh01.o hnd_giaoh11.o hnd_giaol10.o hnd_giaos10.o hnd_giaotv10.o hnd_giaobq10.o hnd_giao_init.o hnd_giao_1emem.o hnd_giao_2emem.o hnd_giagnm.o hnd_giaspd.o hnd_jkbcdf.o hnd_oechrg.o hnd_xyzgia.o hnd_giahnd.o hnd_giaxyz.o hnd_jkwrys.o hnd_spdgia.o hnd_pso.o hnd_ops.o hnd_dso.o hnd_wleg.o hnd_herxyz.o hnd_init_1eelec.o hnd_init_dso.o hnd_init_1emtpl.o hnd_init_pso.o hnd_init_ops.o hnd_veloc.o hnd_angmom.o hnd_dipxyz.o hnd_init_dip.o hnd_giaos100.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwints.a Making all in rel Compiling int_rel_init.F... Compiling rel_input.F... Compiling modelpotential_input.F... Compiling set_modelpotential_params.F... Compiling get_modelpotential_params.F... Compiling calc_modelpotential.F... rel_input.F:80:64: 48 | if (.not. rtdb_put(rtdb, 'doug_kroll', mt_log, 1, dk_run)) | 2 ...... 80 | if(.not.rtdb_put(rtdb,'relativistic:clight',mt_dbl,1,clight)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). Compiling rel_onel.F... Compiling rel_mpole.F... Compiling rel_pvp.F... Compiling rel_pot.F... Compiling rel_pot2.F... Compiling rel_2e4c_sf.F... Compiling rel_LLSS.F... rel_onel.F:9:19: 9 | c:tex- \nonumber \\ Warning: backslash and newline separated by space rel_onel.F:14:19: 14 | c:tex- \nonumber \\ Warning: backslash and newline separated by space Compiling rel_SSLL.F... Compiling rel_SSSS.F... Compiling rel_init_con.F... Compiling dmd_input.F... Compiling zora_input.F... Compiling x2c_input.F... Compiling rel_oneld.F... Compiling rel_oneld_cosmo.F... Compiling rel_2e4cd_sf.F... Compiling rel_LLSSd.F... Compiling rel_SSLLd.F... Compiling rel_SSSSd.F... rel_oneld.F:9:19: 9 | c:tex- \nonumber \\ Warning: backslash and newline separated by space rel_oneld.F:14:19: 14 | c:tex- \nonumber \\ Warning: backslash and newline separated by space rel_oneld_cosmo.F:9:19: 9 | c:tex- \nonumber \\ Warning: backslash and newline separated by space rel_oneld_cosmo.F:14:19: 14 | c:tex- \nonumber \\ Warning: backslash and newline separated by space Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwints.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwints.a int_rel_init.o rel_input.o modelpotential_input.o set_modelpotential_params.o get_modelpotential_params.o calc_modelpotential.o rel_onel.o rel_mpole.o rel_pvp.o rel_pot.o rel_pot2.o rel_2e4c_sf.o rel_LLSS.o rel_SSLL.o rel_SSSS.o rel_init_con.o dmd_input.o zora_input.o x2c_input.o rel_oneld.o rel_oneld_cosmo.o rel_2e4cd_sf.o rel_LLSSd.o rel_SSLLd.o rel_SSSSd.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwints.a Making all in dk Compiling int_1edk_ga.F... Compiling dk_input.F... Compiling dkdiv_energy.F... Compiling int_pxvp_ga.F... Compiling int_1edkso_ga.F... Compiling bas_create_uncont.F... dk_input.F:110:61: 108 | if (.not. rtdb_put(rtdb, 'doug_kroll', mt_log, 1, dk_run)) | 2 109 | $ call errquit('dk_input: rtdb_put failed', 0, RTDB_ERR) 110 | if (.not. rtdb_put(rtdb, 'doug_kroll:type', mt_int, 1, dk_type)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). int_1edkso_ga.F:182:13: 182 | info = ga_cholesky('L',tempg_a,-1) | 1 Warning: More actual than formal arguments in procedure call at (1) int_1edk_ga.F:194:13: 194 | info = ga_cholesky('L',tempg_a,-1) | 1 Warning: More actual than formal arguments in procedure call at (1) Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwints.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwints.a int_1edk_ga.o dk_input.o dkdiv_energy.o int_pxvp_ga.o int_1edkso_ga.o bas_create_uncont.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwints.a Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwints.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwints.a intgrl_input.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwints.a Making libraries in atomscf Compiling orderd.F... Compiling atcond.F... Compiling denat.F... Compiling hamild.F... Compiling teigd.F... Compiling outpud.F... Compiling atomd.F... Compiling denmad.F... Compiling jacod.F... Compiling pdfded.F... Compiling tracd.F... Compiling cmergd.F... Compiling densid.F... Compiling oeigd.F... Compiling densid_z.F... Compiling shalfd.F... Compiling trafsd.F... Compiling creded.F... Compiling square.F... Compiling tramad.F... Compiling datoms.F... Compiling guess_mem.F... Compiling starcd.F... Compiling writel.F... Compiling printbasis.F... denat.F:132:56: 121 | if (.not. rtdb_get(rtdb, 'atomscf:special', mt_log, 1, spec)) | 2 ...... 132 | if (.not.rtdb_get(rtdb,'atomscf:z',mt_dbl,num_z,z)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). Compiling atscf_ecp.F... Compiling atscf_atscf.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libguess.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libguess.a orderd.o atcond.o denat.o hamild.o outpud.o teigd.o atomd.o denmad.o jacod.o pdfded.o tracd.o cmergd.o densid.o densid_z.o oeigd.o shalfd.o trafsd.o creded.o square.o tramad.o datoms.o guess_mem.o starcd.o writel.o printbasis.o atscf_ecp.o atscf_atscf.o ar: creating /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libguess.a ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libguess.a Making libraries in ddscf Compiling comp4_bins.F... Compiling rhf_dens_mo.F... Compiling comp4_insert.F... Compiling scf_sym_adap.F... Compiling rhf_fock_2e.F... Compiling scf_lindep.F... Compiling ga_atom_blk.F... Compiling scf.F... Compiling scf_input.F... Compiling schwarz_init.F... Compiling vectors_inp.F... Compiling int_1e_ga.F... Compiling schwarz_pr.F... Compiling ga_orth_mos.F... Compiling schwarz_tidy.F... Compiling int2e_balance.F... Compiling vectors.F... Compiling scf_sym_scr.F... Compiling ga_cont_blk.F... Compiling mull_pop.F... Compiling matrix_exp.F... vectors_inp.F:234:51: 126 | if (.not. rtdb_put(rtdb, swapname, mt_int, nswap,swap)) | 2 ...... 234 | if (.not. rtdb_put(rtdb, test, mt_int, 1, nfrag)) call errquit | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) vectors_inp.F:248:51: 126 | if (.not. rtdb_put(rtdb, swapname, mt_int, nswap,swap)) | 2 ...... 248 | if (.not. rtdb_put(rtdb, test, MT_LOG, 1, olock)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). scf_input.F:52:60: 43 | if (.not. rtdb_put(rtdb, 'scf:thresh', mt_dbl, 1, conv)) | 2 ...... 52 | if (.not. rtdb_put(rtdb, 'scf:maxiter', mt_int, 1, maxiter)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). scf_input.F:79:64: 43 | if (.not. rtdb_put(rtdb, 'scf:thresh', mt_dbl, 1, conv)) | 2 ...... 79 | if (.not.rtdb_put(rtdb,'scf:level shift info',MT_DBL,6,shifts)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling scf_pstat.F... scf_lindep.F:69:51: 59 | if (rtdb_get(rtdb, 'lindep:n_dep', mt_int, 1, n_dep)) then | 2 ...... 69 | if (rtdb_get(rtdb, 'lindep:tol', mt_dbl, 1, tol)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). Compiling schwarz_max.F... Compiling movecs_proj.F... Compiling movecs_rotate.F... scf.F:193:9: 191 | & cam_exch)) cam_exch=.false. | 2 192 | if (.not.rtdb_get(rtdb, 'scf:cam_omega', mt_dbl, 1, 193 | & cam_omega)) cam_omega=0.d0 | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). scf.F:307:56: 76 | if (.not. rtdb_put(rtdb, 'bgj:scf_type', MT_INT, 1, 1)) | 2 ...... 307 | if (.not. rtdb_put(rtdb, 'scf:energy', MT_DBL, 1, energy)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). Compiling movecs_molden.F... Compiling ao_fock_2e.F... Compiling movecs_lock.F... Compiling fock_2e.F... Compiling fock_2e_et.F... Compiling fock_2e_a.F... Compiling print_aoints.F... Compiling fock_2e_b.F... Compiling fock_upd_blk.F... Compiling fock_2e_cdf.F... Compiling fock_get_blk.F... movecs_lock.F:77:26: 62 | call ycopy(nmo, evals, 1, dbl_mb(k_e), 1) | 2 ...... 77 | call ycopy(nmo, 0.0d0,0, dbl_mb(k_t), 1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling scf_vec_guess.F... movecs_proj.F:181:32: 172 | call int_init(rtdb,2,basis_handles) | 2 ...... 181 | call int_init(rtdb, 1, basis) ! WRONG WRONG WRONG | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling rohf.F... mull_pop.F:162:44: 152 | call ga_put(g_nbf,iat,iat,1,1,nbf_at,1) | 2 ...... 162 | call ga_put(g_pop,mu,mu,iat,iat,psmu,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). fock_2e.F:111:49: 94 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), | 2 ...... 111 | call ao_fock_2e( geom1, ao_basis, nfock, lfac, kfac, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) mull_pop.F:177:40: 175 | call ga_get (g_nbf,iat,iat,1,1,nbf_at,1) | 2 176 | do i = 1,nbf_at 177 | call ga_get(g_pop,i,i,iat,iat,pop,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). fock_2e.F:111:55: 94 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), | 2 ...... 111 | call ao_fock_2e( geom1, ao_basis, nfock, lfac, kfac, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) fock_2e.F:127:51: 94 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), | 2 ...... 127 | call ao_fock_2e( geom1, ao_basis, nfock, jfac, kfac, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) fock_2e.F:127:57: 94 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), | 2 ...... 127 | call ao_fock_2e( geom1, ao_basis, nfock, jfac, kfac, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) fock_2e.F:131:50: 94 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), | 2 ...... 131 | call ao_fock_2e( geom1, ao_basis, nfock, jfac, kfac, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) fock_2e.F:131:56: 94 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), | 2 ...... 131 | call ao_fock_2e( geom1, ao_basis, nfock, jfac, kfac, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling rohf_nr_sol.F... Compiling rohf_wrap.F... Compiling rohf_canon.F... Compiling rohf_k2cf.F... Compiling rohf_precon.F... Compiling rohf_shift.F... Compiling rohf_step.F... Compiling rohf_rotate.F... Compiling rohf_hscale.F... Compiling scf_get_info.F... Compiling fock_2e_file.F... scf_vec_guess.F:113:53: 92 | if(.not.rtdb_get(rtdb,'tolguess',mt_dbl,1,tolguess)) then | 2 ...... 113 | if (.not. rtdb_get(rtdb, 'dft:fon', mt_log, 1, fon)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). scf_vec_guess.F:134:25: 124 | & 32, 32, g_tmp)) call errquit('scf_v_g: tmp MOs', 0, | 2 ...... 134 | & 32, 32, g_movecs)) call errquit('scf_v_g: alpha MOs',0, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) scf_vec_guess.F:141:24: 124 | & 32, 32, g_tmp)) call errquit('scf_v_g: tmp MOs', 0, | 2 ...... 141 | & 32,32, g_movecs)) call errquit('scf_v_g: MOs', 0, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) scf_vec_guess.F:145:30: 128 | if (.not. ga_destroy(g_movecs)) | 2 ...... 145 | if (.not. ga_destroy(g_tmp)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) scf_vec_guess.F:164:14: 159 | if (.not. rtdb_put(rtdb,'scf:tol2e',mt_dbl,1,tol2e)) | 2 ...... 164 | $ odensityscreen)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). scf_vec_guess.F:295:31: 144 | call ga_copy(g_tmp, g_movecs) | 2 ...... 295 | call ga_copy(g_movecs, g_tmp) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) scf_vec_guess.F:295:41: 144 | call ga_copy(g_tmp, g_movecs) | 2 ...... 295 | call ga_copy(g_movecs, g_tmp) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) scf_vec_guess.F:332:30: 330 | & g_tmp, g_movecs, 0.0d0, g_tmp2) | 2 331 | call ga_dgemm('n', 'n', nbf, nmo, nmo, 1.0d0, 332 | & g_tmp, g_tmp2, 0.0d0, g_movecs) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) scf_vec_guess.F:332:45: 330 | & g_tmp, g_movecs, 0.0d0, g_tmp2) | 2 331 | call ga_dgemm('n', 'n', nbf, nmo, nmo, 1.0d0, 332 | & g_tmp, g_tmp2, 0.0d0, g_movecs) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) scf_vec_guess.F:337:33: 330 | & g_tmp, g_movecs, 0.0d0, g_tmp2) | 2 ...... 337 | & g_tmp, g_tmp2, 0.0d0, g_movecs(2)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) scf_vec_guess.F:339:39: 128 | if (.not. ga_destroy(g_movecs)) | 2 ...... 339 | if (.not. ga_destroy(g_tmp)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) scf_vec_guess.F:341:39: 128 | if (.not. ga_destroy(g_movecs)) | 2 ...... 341 | if (.not. ga_destroy(g_tmp2)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling rohf_hxx.F... Compiling rohf_fock.F... Compiling rohf_fock2g.F... Compiling scf_movecs.F... Compiling rohf_h1e.F... Compiling rohf_h2e.F... rohf.F:135:14: 135 | $ int_mb(k_irs), nmo) | 1 ...... 311 | call ecce_print1('total dipole', mt_dbl, totalmoments(2), 3) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). Compiling rohf_hessv2.F... Compiling rohf_dens.F... Compiling movecs_phase.F... Compiling riscf_fock.F... rohf_canon.F:90:17: 79 | $ zero, g_movecs) | 2 ...... 90 | $ zero, g_tmp) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) rohf_canon.F:92:17: 79 | $ zero, g_movecs) | 2 ...... 92 | $ zero, crohf_g_fcv) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) rohf_canon.F:96:20: 79 | $ zero, g_movecs) | 2 ...... 96 | $ zero, g_tmp) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) rohf_canon.F:98:20: 79 | $ zero, g_movecs) | 2 ...... 98 | $ zero, crohf_g_fcp) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) rohf_canon.F:100:20: 79 | $ zero, g_movecs) | 2 ...... 100 | $ zero, g_tmp) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) rohf_canon.F:102:20: 79 | $ zero, g_movecs) | 2 ...... 102 | $ zero, crohf_g_fpv) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling riscf_init.F... rohf_wrap.F:209:58: 191 | if (.not. rtdb_get(rtdb,'cosmo:energy',mt_dbl,1,ecosmo)) | 2 ...... 209 | if (.not. rtdb_get(rtdb, 'dimqm:ldimqm', MT_LOG, 1, ldimqm)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). Compiling riscf_list.F... rohf_fock.F:255:25: 121 | call ga_dadd(one, g_hcore, mone, g_cdens, g_hcore) | 2 ...... 255 | call ga_dadd(1d0,iv_fock,1d0,g_tmp(1),iv_fock) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) rohf_fock.F:255:46: 121 | call ga_dadd(one, g_hcore, mone, g_cdens, g_hcore) | 2 ...... 255 | call ga_dadd(1d0,iv_fock,1d0,g_tmp(1),iv_fock) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) rohf_fock.F:269:25: 121 | call ga_dadd(one, g_hcore, mone, g_cdens, g_hcore) | 2 ...... 269 | call ga_dadd(1d0,iv_fock,1d0,g_tmp(1),iv_fock) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) rohf_fock.F:269:46: 121 | call ga_dadd(one, g_hcore, mone, g_cdens, g_hcore) | 2 ...... 269 | call ga_dadd(1d0,iv_fock,1d0,g_tmp(1),iv_fock) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling riscf_tidy.F... Compiling riscf_trans.F... Compiling do_riscf.F... Compiling riscf_dovecs.F... Compiling rohf_scat.F... Compiling uhf.F... Compiling uhf_hessv.F... scf_movecs.F:94:40: 16 | $ g_movecs)) | 2 ...... 94 | $ dbl_mb(k_o), dbl_mb(k_e), g_old)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling fock_2e_rep.F... Compiling uhf_hessv2.F... Compiling print_integ_list.F... Compiling print_1eints.F... Compiling riscf_square.F... Compiling riscf_io.F... Compiling movecs_pr_anal.F... riscf_trans.F:96:61: 64 | call ga_get (g_indx, i, i, j, j, indx, 1) | 2 ...... 96 | call ga_get (g_Vsqrt, 1, Nff, sfirst, slast, V_row, Nff) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). Compiling rohf_lagr.F... Compiling rohf_diis.F... rohf_hessv2.F:293:14: 289 | $ g_tmp1, 1, nvir, 1, nclosed, | 2 ...... 293 | $ g_movec, 1, nbf, voff, nmo, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) rohf_hessv2.F:294:14: 290 | $ g_movec, 1, nclosed, 1, nbf, | 2 ...... 294 | $ g_tmp2, 1, nvir, 1, nbf, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) rohf_hessv2.F:314:17: 289 | $ g_tmp1, 1, nvir, 1, nclosed, | 2 ...... 314 | $ g_movec, 1, nbf, voff, nmo, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) rohf_hessv2.F:315:17: 290 | $ g_movec, 1, nclosed, 1, nbf, | 2 ...... 315 | $ g_tmp2, 1, nvir, 1, nbf, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) rohf_hessv2.F:332:17: 289 | $ g_tmp1, 1, nvir, 1, nclosed, | 2 ...... 332 | $ g_movec, 1, nbf, ooff, oend, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) rohf_hessv2.F:333:17: 290 | $ g_movec, 1, nclosed, 1, nbf, | 2 ...... 333 | $ g_tmp2, 1, nopen, 1, nbf, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling rhf_fock.F... rohf_hessv2.F:487:14: 289 | $ g_tmp1, 1, nvir, 1, nclosed, | 2 ...... 487 | $ g_movec, voff, nmo, 1, nbf, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) rohf_hessv2.F:488:14: 290 | $ g_movec, 1, nclosed, 1, nbf, | 2 ...... 488 | $ g_tmp1, 1, nbf, 1, nclosed, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) rohf_hessv2.F:514:33: 289 | $ g_tmp1, 1, nvir, 1, nclosed, | 2 ...... 514 | $ g_movec, voff, nmo, 1, nbf, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) rohf_hessv2.F:515:33: 290 | $ g_movec, 1, nclosed, 1, nbf, | 2 ...... 515 | $ g_tmp1, 1, nbf, 1, nclosed, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) rohf_hessv2.F:532:17: 289 | $ g_tmp1, 1, nvir, 1, nclosed, | 2 ...... 532 | $ g_movec, voff, nmo, 1, nbf, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) rohf_hessv2.F:533:17: 290 | $ g_movec, 1, nclosed, 1, nbf, | 2 ...... 533 | $ g_tmp1, 1, nbf, 1, nopen, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) rohf_hessv2.F:551:17: 289 | $ g_tmp1, 1, nvir, 1, nclosed, | 2 ...... 551 | $ g_movec, ooff, oend, 1, nbf, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) rohf_hessv2.F:552:17: 290 | $ g_movec, 1, nclosed, 1, nbf, | 2 ...... 552 | $ g_tmp1, 1, nbf, 1, nclosed, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling multipole.F... riscf_square.F:75:57: 50 | call ga_get (g_indx, 1, ish, ish, ish, indx, ish) | 2 ...... 75 | call ga_get (g_three, first, last, in, in, three, nint) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). Compiling ga_mat_to_vec.F... Compiling movecs_frag.F... scf_get_info.F:363:58: 363 | if (.not. rtdb_get(rtdb, 'fock:task_bf', MT_INT, 1, task_bf)) | 1 ...... 550 | $ MT_LOG, 1, okeep)) okeep = .false. | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). Compiling localize.F... Compiling int_dip_ga.F... Compiling fock_xc.F... rohf_scat.F:124:35: 109 | if (.not.int_normalize(rtdb,basis)) | 2 ...... 124 | if (.not. int_normalize(rtdb,all_bas_han)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). rohf_scat.F:148:26: 119 | if (.not. bas_numbf(all_bas_han, nbf_all)) | 2 ...... 148 | if (.not. bas_numbf(basis, nbf)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). rohf_scat.F:235:33: 232 | if (.not. bas_ce2bfr(basis, iat, ilo, ihi)) | 2 ...... 235 | if (.not. bas_ce2bfr(all_bas_han, iat, jlo, jhi)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). rohf_scat.F:264:25: 146 | call ga_orthog_mos(basis, g_vecs) | 2 ...... 264 | call ga_orthog_mos(all_bas_han, g_all) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). rohf_scat.F:279:40: 133 | g_vecs = ga_create_atom_blocked(geom,basis,'Molecular orbital') | 2 ...... 279 | & ga_create_atom_blocked(geom, all_bas_han, 'rohf: cdens') | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). movecs_frag.F:84:63: 56 | $ call errquit('movecs_fragment: no fragment info?',0, | 2 ...... 84 | $ call errquit('movecs_fragment: GA for frag MOs', nmo_frag, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling fock_j_fit.F... Compiling rohf_jkfac.F... Compiling uhf_jkfac.F... Compiling rohf_hessv3.F... Compiling fock_2e_cam.F... Compiling ga_get2eri.F... Compiling scf_frozemb.F... fock_j_fit.F:17:45: 17 | call fock_j_fit_gen(nmat, g_dens, g_j, 0d0, .false., .true.) | 1 Warning: Rank mismatch in argument 'tvec' at (1) (rank-1 and scalar) Compiling print_integrals.F... Compiling rohf_hessv2_ext.F... vectors.F:1308:40: 1302 | ierr = eaf_read(unitno, offset, len1,lgth) | 2 ...... 1308 | ierr = eaf_read(unitno, offset, gtitle(1:len1),lgth) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (CHARACTER(*)/INTEGER(4)). vectors.F:1162:41: 1156 | ierr = eaf_write(unitno, offset, len1,lgth) | 2 ...... 1162 | ierr = eaf_write(unitno, offset, gtitle(1:len1),lgth) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (CHARACTER(*)/INTEGER(4)). vectors.F:195:43: 195 | call ga_brdcst(Msg_Vec_EVal+MSGDBL, evals, ddblsize*nbf, 0) | 1 ...... 1358 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) ! Propagate status | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). vectors.F:77:41: 77 | call ga_brdcst(Msg_Vec_NMO+MSGINT, nmo, inntsize*nsets, 0) | 1 ...... 1358 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) ! Propagate status | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) vectors.F:851:22: 575 | call ga_inquire(g_vecs, type, dim1, dim2) | 2 ...... 851 | call ga_inquire(g_a, type, nrow, ncol) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) rohf_diis.F:164:23: 164 | $ g_movecs, 0.d0, g_tmp ) | 1 ...... 414 | $ g_tmp2, 0.d0, g_tmp1 ) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) rohf_diis.F:167:54: 167 | call ga_dgemm( 'n', 'n', nbf, nbf, nbf, 1.d0, g_movecs, | 1 ...... 413 | call ga_dgemm( 'n', 'n', nbf, nbf, nbf, 1.d0, g_fock, | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) rohf_diis.F:174:34: 174 | call rohf_errvec( g_fock, g_movecs, g_over, g_xorth, | 1 Warning: Rank mismatch in argument 'g_vecs' at (1) (scalar and rank-1) vectors.F:868:22: 575 | call ga_inquire(g_vecs, type, dim1, dim2) | 2 ...... 868 | call ga_inquire(g_a, type, nrow, ncol) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) vectors.F:952:50: 402 | if (.not. rtdb_get(rtdb, key, mt_dbl, 1, energy)) then | 2 ...... 952 | if (.not. rtdb_get(rtdb, key, mt_log, 1, oconverged)) goto 10 | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). Compiling rohf_hessv3_ext.F... Compiling uhf_hessv2_ext.F... fock_xc.F:117:54: 103 | & calc_type)) then | 2 ...... 117 | if (.not.rtdb_get(rtdb, 'dft:cgmin', mt_log, 1, lcgmin)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). fock_xc.F:194:28: 194 | = dft_npatch(g_dens,i,nbf_ao,geom,ao_bas_han) | 1 Warning: Rank mismatch in argument 'g_dens' at (1) (scalar and rank-1) fock_xc.F:205:44: 205 | int_mb(igxcd+i-1)=dft_npatch(g_dens,i+nfock_xc-1, | 1 Warning: Rank mismatch in argument 'g_dens' at (1) (scalar and rank-1) fock_xc.F:359:33: 359 | call nga_copy_patch('N',g_xc,alo,ahi, | 1 ...... 444 | call nga_copy_patch('N',g_dens,alo,ahi,g_dens1,blo,bhi) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) fock_xc.F:360:12: 360 | & g_xc,blo,bhi) | 1 ...... 444 | call nga_copy_patch('N',g_dens,alo,ahi,g_dens1,blo,bhi) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) fock_xc.F:366:33: 366 | call nga_copy_patch('N',g_xc,alo,ahi, | 1 ...... 444 | call nga_copy_patch('N',g_dens,alo,ahi,g_dens1,blo,bhi) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) fock_xc.F:367:12: 367 | & g_xc,blo,bhi) | 1 ...... 444 | call nga_copy_patch('N',g_dens,alo,ahi,g_dens1,blo,bhi) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling uhf_precond_ext.F... Compiling scf_dump_evp_input.F... Compiling cosmo_fock.F... fock_2e_cam.F:118:49: 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), | 2 ...... 118 | call ao_fock_2e( geom1, ao_basis, nfock, lfac, kfac, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) fock_2e_cam.F:118:55: 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), | 2 ...... 118 | call ao_fock_2e( geom1, ao_basis, nfock, lfac, kfac, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) fock_2e_cam.F:134:51: 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), | 2 ...... 134 | call ao_fock_2e( geom1, ao_basis, nfock, jfac, kfac, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) fock_2e_cam.F:134:57: 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), | 2 ...... 134 | call ao_fock_2e( geom1, ao_basis, nfock, jfac, kfac, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) fock_2e_cam.F:140:50: 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), | 2 ...... 140 | call ao_fock_2e( geom1, ao_basis, nfock, jfac, kfac, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) fock_2e_cam.F:140:56: 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), | 2 ...... 140 | call ao_fock_2e( geom1, ao_basis, nfock, jfac, kfac, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Making all in fast rohf_hessv3.F:862:54: 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) | 2 ...... 862 | call nga_copy_patch('N',g_fock(ipm),alo,ahi,g_tmp1,blo,bhi) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) rohf_hessv3.F:863:54: 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) | 2 ...... 863 | call nga_copy_patch('N',g_dens(ipm),alo,ahi,g_dcv,blo,bhi) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) rohf_hessv3.F:882:15: 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) | 2 ...... 882 | & g_tmp2,blo,bhi) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) rohf_hessv3.F:883:56: 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) | 2 ...... 883 | call nga_copy_patch('N',g_dens(ipm),alo,ahi,g_dcp,blo,bhi) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) rohf_hessv3.F:888:15: 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) | 2 ...... 888 | & g_tmp3,blo,bhi) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) rohf_hessv3.F:890:15: 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) | 2 ...... 890 | & g_dpv,blo,bhi) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) rohf_hessv3.F:69:17: 69 | $ pflg, g_movecs, oskel, noskew, | 1 Warning: Rank mismatch in argument 'g_movecs' at (1) (scalar and rank-1) localize.F:78:24: 78 | call ga_get(g_movecs,1,nbf,i,i,dbl_mb(k_c), 1) | 1 ...... 481 | call ga_get(g_c, 1, nbf, s, s, c(1,1), 1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) localize.F:80:24: 80 | call ga_put(g_movecs,1,nbf,i,i,dbl_mb(k_c), 1) | 1 ...... 577 | call ga_put(g_c, 1, nbf, s, s, c(1,1), 1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) localize.F:85:24: 85 | call ga_get(g_movecs,1,nbf,i,i,dbl_mb(k_c), 1) | 1 ...... 481 | call ga_get(g_c, 1, nbf, s, s, c(1,1), 1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) localize.F:87:24: 87 | call ga_put(g_movecs,1,nbf,i,i,dbl_mb(k_c), 1) | 1 ...... 577 | call ga_put(g_c, 1, nbf, s, s, c(1,1), 1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) localize.F:126:39: 126 | $ nloc, iloc, nbf, nmo, g_movecs, g_sc) | 1 Warning: Rank mismatch in argument 'g_c' at (1) (scalar and rank-1) localize.F:136:36: 136 | $ nloc, iloc, nbf, nmo, g_movecs, g_sc) | 1 Warning: Rank mismatch in argument 'g_c' at (1) (scalar and rank-1) localize.F:145:36: 145 | $ nloc, iloc, nbf, nmo, g_movecs, g_sc) | 1 Warning: Rank mismatch in argument 'g_c' at (1) (scalar and rank-1) localize.F:195:39: 195 | $ nloc, iloc, nbf, nmo, g_movecs, g_uc) | 1 Warning: Rank mismatch in argument 'g_c' at (1) (scalar and rank-1) localize.F:205:36: 205 | $ nloc, iloc, nbf, nmo, g_movecs, g_uc) | 1 Warning: Rank mismatch in argument 'g_c' at (1) (scalar and rank-1) localize.F:214:36: 214 | $ nloc, iloc, nbf, nmo, g_movecs, g_uc) | 1 Warning: Rank mismatch in argument 'g_c' at (1) (scalar and rank-1) localize.F:722:20: 17 | $ 1.0d0, g_over, g_movecs, 0.0d0, g_sc) | 2 ...... 722 | & 1.0d0, g_c, g_c, 0.0d0, g_tmp) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) localize.F:867:20: 17 | $ 1.0d0, g_over, g_movecs, 0.0d0, g_sc) | 2 ...... 867 | & 1.0d0, g_c, g_c, 0.0d0, g_tmp) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) rohf_hessv3_ext.F:88:11: 88 | & g_movecs, | 1 Warning: Rank mismatch in argument 'g_movecs' at (1) (scalar and rank-1) rohf_hessv3_ext.F:429:11: 429 | & g_movecs, ! in : MO coefficients | 1 Warning: Rank mismatch in argument 'g_movecs' at (1) (scalar and rank-1) uhf.F:2010:31: 429 | call movecs_fix_phase(g_movecs) | 2 ...... 2010 | call movecs_fix_phase(g_u) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) uhf.F:1696:11: 361 | if (.not.rtdb_get(rtdb, 'scf:noscf', mt_log, 1, noscf)) | 2 ...... 1696 | $ max_precond_sub)) max_precond_sub = 10 | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). uhf.F:813:23: 397 | call ga_print(g_movecs) | 2 ...... 813 | call ga_print(g_a_dens) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) uhf.F:814:23: 397 | call ga_print(g_movecs) | 2 ...... 814 | call ga_print(g_b_dens) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) uhf.F:1005:23: 397 | call ga_print(g_movecs) | 2 ...... 1005 | call ga_print(g_a_coul) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) uhf.F:1006:23: 397 | call ga_print(g_movecs) | 2 ...... 1006 | call ga_print(g_a_exch) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) uhf.F:1217:23: 397 | call ga_print(g_movecs) | 2 ...... 1217 | call ga_print(g_a_coul) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) uhf.F:1218:23: 397 | call ga_print(g_movecs) | 2 ...... 1218 | call ga_print(g_b_coul) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) uhf.F:1229:23: 397 | call ga_print(g_movecs) | 2 ...... 1229 | call ga_print(cuhf_g_falpha) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) uhf.F:1230:23: 397 | call ga_print(g_movecs) | 2 ...... 1230 | call ga_print(cuhf_g_fbeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) uhf.F:1591:32: 397 | call ga_print(g_movecs) | 2 ...... 1591 | if (odebug) call ga_print(g_grad) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) uhf_hessv2_ext.F:4115:72: 4115 | & GA_ERR) | 1 Warning: Missing actual argument for argument '_formal_8' at (1) uhf_hessv2_ext.F:2779:72: 2779 | & GA_ERR) | 1 Warning: Missing actual argument for argument '_formal_8' at (1) Compiling fock_2e_task.F... Compiling fock_2e_slab.F... Compiling fock_2e_lab.F... Compiling fock_labscal.F... Compiling fock_scale.F... Compiling fock_2e_c.F... Compiling fock_densc.F... Compiling schwarz_atom.F... Compiling comp4_ext.F... Compiling schwarz_sh.F... Compiling int2e_file.F... Compiling ao_replicated.F... fock_2e_lab.F:1609:46: 1609 | call fock_2e_rep_1_label(nfock, nbf, jfac, kfac, tol2e, | 1 Warning: Rank mismatch in argument 'jfac' at (1) (scalar and rank-1) fock_2e_lab.F:1609:52: 1609 | call fock_2e_rep_1_label(nfock, nbf, jfac, kfac, tol2e, | 1 Warning: Rank mismatch in argument 'kfac' at (1) (scalar and rank-1) fock_2e_lab.F:2039:50: 2039 | call fock_2e_rep_mod_1_label(nfock, nbf, jfac, kfac, tol2e, | 1 Warning: Rank mismatch in argument 'jfac' at (1) (scalar and rank-1) fock_2e_lab.F:2039:56: 2039 | call fock_2e_rep_mod_1_label(nfock, nbf, jfac, kfac, tol2e, | 1 Warning: Rank mismatch in argument 'kfac' at (1) (scalar and rank-1) Compiling xlm_poles.F... Compiling cheby.F... Compiling fastj.F... Compiling anlfit.F... Compiling cart_trans.F... Compiling gauleg.f... Compiling solver.F... Compiling vsint.F... Compiling pot_shell.F... Compiling fastj_direct.F... Compiling fastj_range.f... Compiling newfmm.F... Compiling potential.F... Compiling sint.F... sint.F:146:72: 146 | CALL RFFTI1(N,WSAVE(N+1),WSAVE(2*N+1)) | 1 Warning: Type mismatch in argument 'ifac' at (1); passed REAL(8) to INTEGER(4) sint.F:25:72: 25 | CALL SINT1(N,X,WSAVE,WSAVE(IW1),WSAVE(IW2),WSAVE(IW3)) | 1 Warning: Type mismatch in argument 'ifac' at (1); passed REAL(8) to INTEGER(4) solver.F:1030:15: 1029 | do j = 0,lmax | 2 1030 | yp(j,i) = yy | 1 Warning: Array reference at (1) out of bounds (0 < 1) in loop beginning at (2) solver.F:1031:15: 1029 | do j = 0,lmax | 2 1030 | yp(j,i) = yy 1031 | zp(j,i) = zz | 1 Warning: Array reference at (1) out of bounds (0 < 1) in loop beginning at (2) solver.F:1055:34: 1054 | do j = 0, lmax | 2 1055 | yf(j) = yf(j) + yp(j,l)*f(l,m) | 1 Warning: Array reference at (1) out of bounds (0 < 1) in loop beginning at (2) solver.F:1060:46: 1058 | do k = 0,lmax | 2 1059 | do j = 0,lmax 1060 | q2d(j,k) = q2d(j,k) + yf(j)*zp(k,m) | 1 Warning: Array reference at (1) out of bounds (0 < 1) in loop beginning at (2) vsint.F:999:72: 999 | n4=n5 | ^ Warning: 'n5' is used uninitialized [-Wuninitialized] vsint.F:999:11: 999 | n4=n5 | ^ note: 'n5' was declared here newfmm.F:1152:26: 999 | call ifill(ncells,.false.,log_mb(k_probe),1) | 2 ...... 1152 | call ifill(n_cells, -1, int_mb(k_tree), 1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). newfmm.F:1152:30: 999 | call ifill(ncells,.false.,log_mb(k_probe),1) | 2 ...... 1152 | call ifill(n_cells, -1, int_mb(k_tree), 1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). fastj.F:170:11: 158 | if (.not. rtdb_get(rtdb, 'fastj:depth', mt_int, 1, depth)) | 2 ...... 170 | $ oversample)) oversample = 1.8d0 | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). fastj.F:1994:36: 650 | $ radial*double_factorial(n+l+1)/ | 2 ...... 1994 | $ 2d0*log(double_factorial(n))+ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). fastj.F:541:41: 541 | if (nx.gt.maxn .or. ny.gt.maxn .or. nz.gt.maxn) call errquit | ^ Warning: 'nx' is used uninitialized [-Wuninitialized] fastj.F:503:19: 503 | integer k, nx, ny, nz, nnx, nny, nnz, jk, jjkk, ijk, ind, ptr | ^ note: 'nx' declared here fastj.F:541:41: 541 | if (nx.gt.maxn .or. ny.gt.maxn .or. nz.gt.maxn) call errquit | ^ Warning: 'ny' is used uninitialized [-Wuninitialized] fastj.F:503:23: 503 | integer k, nx, ny, nz, nnx, nny, nnz, jk, jjkk, ijk, ind, ptr | ^ note: 'ny' declared here Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libddscf.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libddscf.a xlm_poles.o cheby.o fastj.o anlfit.o cart_trans.o gauleg.o solver.o vsint.o pot_shell.o fastj_direct.o fastj_range.o newfmm.o potential.o sint.o ar: creating /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libddscf.a ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libddscf.a Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libddscf.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libddscf.a comp4_bins.o rhf_dens_mo.o comp4_insert.o scf_sym_adap.o rhf_fock_2e.o scf_lindep.o ga_atom_blk.o scf.o scf_input.o schwarz_init.o vectors_inp.o int_1e_ga.o schwarz_pr.o ga_orth_mos.o schwarz_tidy.o int2e_balance.o vectors.o scf_sym_scr.o ga_cont_blk.o mull_pop.o matrix_exp.o scf_pstat.o schwarz_max.o movecs_proj.o movecs_rotate.o movecs_molden.o ao_fock_2e.o movecs_lock.o fock_2e.o fock_2e_et.o fock_2e_a.o print_aoints.o fock_2e_b.o fock_upd_blk.o fock_2e_cdf.o fock_get_blk.o scf_vec_guess.o rohf.o rohf_nr_sol.o rohf_wrap.o rohf_canon.o rohf_k2cf.o rohf_precon.o rohf_shift.o rohf_step.o rohf_rotate.o scf_get_info.o rohf_hscale.o fock_2e_file.o rohf_hxx.o rohf_fock.o rohf_fock2g.o scf_movecs.o rohf_h1e.o rohf_h2e.o rohf_hessv2.o rohf_dens.o movecs_phase.o riscf_fock.o riscf_init.o riscf_list.o riscf_tidy.o riscf_trans.o do_riscf.o riscf_dovecs.o rohf_scat.o uhf.o uhf_hessv.o fock_2e_rep.o uhf_hessv2.o print_integ_list.o print_1eints.o riscf_square.o riscf_io.o movecs_pr_anal.o rohf_lagr.o rohf_diis.o rhf_fock.o multipole.o ga_mat_to_vec.o movecs_frag.o localize.o int_dip_ga.o fock_xc.o fock_j_fit.o rohf_jkfac.o uhf_jkfac.o rohf_hessv3.o fock_2e_cam.o ga_get2eri.o scf_frozemb.o print_integrals.o rohf_hessv2_ext.o rohf_hessv3_ext.o uhf_hessv2_ext.o uhf_precond_ext.o scf_dump_evp_input.o cosmo_fock.o fock_2e_task.o fock_2e_slab.o fock_2e_lab.o fock_labscal.o fock_2e_c.o fock_scale.o fock_densc.o schwarz_atom.o comp4_ext.o schwarz_sh.o int2e_file.o ao_replicated.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libddscf.a Making libraries in gradients Compiling gradients.F... Compiling grad_force.F... Compiling grad1.F... Compiling scf_gradient.F... Compiling grad_dens.F... Compiling grad_inp.F... Compiling ga_reorder.F... grad_inp.F:45:62: 40 | $ checkpoint)) | 2 ...... 45 | 200 if (.not. rtdb_put(rtdb,'gradients:restart', MT_LOG, 1, .true.)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). grad_force.F:252:63: 226 | if (.not. rtdb_get(rtdb,'slv:cosmo',mt_log,1,ocosmo)) then | 2 ...... 252 | if (.not. rtdb_get(rtdb, 'dft:xfac', mt_dbl, numfunc, xfac)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). Compiling grad2.F... Compiling grad_getdens.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libgradients.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libgradients.a gradients.o grad_force.o grad1.o scf_gradient.o grad_dens.o grad_inp.o ga_reorder.o grad2.o grad_getdens.o ar: creating /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libgradients.a ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libgradients.a Making libraries in moints Compiling atwtest.F... Compiling direct_mp2.F... Compiling mointdriver.F... Compiling moints_1e.F... Compiling moints_dbg.F... Compiling moints_gsh1.F... Compiling moints_mem.F... Compiling moints_mp2.F... Compiling moints_stats.F... Compiling moints_full.F... Compiling sifs0.F... Compiling sifs1.F... moints_mp2.F:167:54: 163 | if (.not. rtdb_get(rtdb, 'mp2:fss', mt_dbl, 1, fss)) | 2 ...... 167 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). moints_stats.F:54:39: 41 | call ga_dgop(msg_moints_stats_1,mv,nstats,'+') | 2 ...... 54 | call ga_dgop(msg_moints_stats_2,mi_maxsynch,1,'max') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) moints_stats.F:55:39: 41 | call ga_dgop(msg_moints_stats_1,mv,nstats,'+') | 2 ...... 55 | call ga_dgop(msg_moints_stats_3,mi_minsynch,1,'min') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) moints_stats.F:56:39: 41 | call ga_dgop(msg_moints_stats_1,mv,nstats,'+') | 2 ...... 56 | call ga_dgop(msg_moints_stats_4,mi_maxtask,1,'max') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) moints_stats.F:57:39: 41 | call ga_dgop(msg_moints_stats_1,mv,nstats,'+') | 2 ...... 57 | call ga_dgop(msg_moints_stats_5,mi_mintask,1,'min') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) sifs1.F:1371:13: 911 | & fcore, ibitv, ierr ) | 2 ...... 1371 | & wdummy, idummy, ierr ) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) mointdriver.F:96:28: 90 | if (.not. rtdb_get(rtdb, 'mp2:aotol2e', mt_dbl, 1, tol2e)) | 2 ...... 96 | $ 1, odisk)) odisk = .false. | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). direct_mp2.F:118:58: 59 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) | 2 ...... 118 | if (.not. rtdb_get(rtdb, 'dft:energy', MT_DBL, 1, scf_energy)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). moints_full.F:886:42: 626 | call ga_get(g_coul, 1, nact2, ij, ij, g, 1) | 2 ...... 886 | call ga_get(g_tmp, 1, nbf, i, i, work, nbf) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). moints_full.F:887:52: 710 | call ga_put(g_mofock, 1, hi, i, i, buf, 1) | 2 ...... 887 | call ga_put(g_vecs,1, nbf, map(i), map(i), work, nbf) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). moints_full.F:192:11: 103 | if (.not. rtdb_get(rtdb,'selci:cckohn_ci',mt_log,1,cckohn_ci)) | 2 ...... 192 | $ occ_frozen)) occ_frozen = 0 | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). moints_full.F:374:72: 374 | $ nsym, sym_lo, sym_hi) | 1 Warning: Type mismatch in argument 'work' at (1); passed REAL(8) to INTEGER(4) Compiling moints_cutil.c... Compiling moints_aodisk.F... Compiling moints_2x.F... Compiling moints_6x.F... Compiling moints_semi.F... Compiling moints_aux2.F... moints_aodisk.F:1719:22: 1719 | if (.not.(sprs_verify(llen,klen,itmp(1), | 1 Warning: Type mismatch in argument 'ir' at (1); passed INTEGER(4) to INTEGER(2) moints_aodisk.F:922:23: 922 | call icopy( 1, recptr, 1, iorec(1), 1) | 1 ...... 1718 | call icopy( iirlen, r(ijp), 1, itmp, 1) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). moints_aodisk.F:922:34: 922 | call icopy( 1, recptr, 1, iorec(1), 1) | 1 ...... 1718 | call icopy( iirlen, r(ijp), 1, itmp, 1) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). moints_aodisk.F:996:72: 996 | $ iorec(irrp), iorec(drp), nnz1 ) | 1 Warning: Type mismatch in argument 'colp' at (1); passed REAL(8) to INTEGER(4) moints_aodisk.F:996:72: 996 | $ iorec(irrp), iorec(drp), nnz1 ) | 1 Warning: Type mismatch in argument 'ir' at (1); passed REAL(8) to INTEGER(2) moints_aodisk.F:1165:38: 1165 | call icopy( 1, iorec(1), 1, nexthdrp, 1 ) | 1 ...... 1718 | call icopy( iirlen, r(ijp), 1, itmp, 1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) moints_aodisk.F:1172:41: 1172 | 101 call icopy( 1, iorec(nexthdrp), 1, magic, 1) | 1 ...... 1718 | call icopy( iirlen, r(ijp), 1, itmp, 1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) moints_aodisk.F:1285:72: 1285 | $ ssbb(lblo,kblo,j,i) ) | 1 Warning: Type mismatch in argument 'ir' at (1); passed INTEGER(4) to INTEGER(2) moints_aodisk.F:1606:29: 1606 | call icopy(1, r(1), 1, hdrp, 1) | 1 ...... 1718 | call icopy( iirlen, r(ijp), 1, itmp, 1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) moints_aodisk.F:1614:72: 1614 | call moints_aodisk_ijprint( ilen, jlen, r(ijp) ) | 1 Warning: Type mismatch in argument 'ijmap' at (1); passed REAL(8) to INTEGER(2) moints_aodisk.F:1566:35: 1566 | call icopy(1, iorec(1), 1, hdrp, 1 ) | 1 ...... 1718 | call icopy( iirlen, r(ijp), 1, itmp, 1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) moints_aodisk.F:1652:29: 1652 | call icopy(1, r(1), 1, hdrp, 1) | 1 ...... 1718 | call icopy( iirlen, r(ijp), 1, itmp, 1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) moints_aodisk.F:1660:18: 1660 | if (.not.(ao_ijverify( ilen, jlen, klen, llen, | 1 Warning: Type mismatch in argument 'ijmap' at (1); passed INTEGER(4) to INTEGER(2) moints_semi.F:1255:33: 1184 | if (eaf_read(munit, faddr, t, rlen).ne.0) | 2 ...... 1255 | if (eaf_read(munit, ioptr, v, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). moints_semi.F:307:34: 307 | if (eaf_write(kunit, 0.d0, vtmp, | 1 ...... 959 | ierr=eaf_write(munit, faddr, dbl_mb(k_local+ooffset), | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). moints_semi.F:321:60: 163 | if (rtdb_get(rtdb, 'mp2:mxrlen', mt_int, 1, mxrlen_in)) | 2 ...... 321 | if (.not. rtdb_get(rtdb, 'mp2:copyback', mt_log, 1, mp2cpybck)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). moints_semi.F:1116:42: 849 | call ga_put( g_buf, ijolo, ijohi, 1, nvir, h2, nij ) | 2 ...... 1116 | call ga_put(g_epair,1,1,oj,oj,xx,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libmoints.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libmoints.a atwtest.o direct_mp2.o mointdriver.o moints_1e.o moints_dbg.o moints_gsh1.o moints_mem.o moints_mp2.o moints_stats.o moints_full.o sifs0.o sifs1.o moints_cutil.o moints_aodisk.o moints_2x.o moints_6x.o moints_semi.o moints_aux2.o ar: creating /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libmoints.a ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libmoints.a Making libraries in nwdft Compiling nwdft.F... Making all in include nwdft.F:224:57: 171 | if (rtdb_get(rtdb,'dyall_mod_dir',mt_log,1,dyall_mod_dir)) then | 2 ...... 224 | if(.not.rtdb_get(rtdb,'cosmo_phase',mt_int,1,cosmo_phase)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). Making all in input_dft Compiling dft_inpana.F... Compiling dft_rdinput.F... Compiling dft_input.F... Compiling tol_inp.F... Compiling grid_inp.F... Compiling xc_inp.F... Compiling conv_inp.F... Compiling cdft_inp.F... Compiling occup_input.F... tol_inp.F:70:57: 56 | if (.not. rtdb_put(rtdb, 'dft:ltight', mt_log, 1, ltight)) | 2 ...... 70 | if (.not. rtdb_put(rtdb, 'dft:tol_rho', mt_dbl, 1, tol_rho)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). cdft_inp.F:71:54: 32 | if (.not.rtdb_get(rtdb,'dft:grid_make_sa',mt_log,1,grid_make_sa)) | 2 ...... 71 | if (.not. rtdb_get(rtdb,'dft:ipop', mt_int, 1, ipop)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). cdft_inp.F:89:53: 66 | if (.not. rtdb_put(rtdb,'dft:dl_conv', mt_dbl, 1, dl_conv)) | 2 ...... 89 | if (.not. rtdb_put(rtdb,'dft:ipop', mt_int, 1, ipop)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). conv_inp.F:191:55: 77 | if (.not. rtdb_put(rtdb, 'dft:e_conv', mt_dbl, 1, e_conv)) | 2 ...... 191 | if (.not. rtdb_put(rtdb, 'dft:ncydp', mt_int, 1, ncydp)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). conv_inp.F:391:61: 77 | if (.not. rtdb_put(rtdb, 'dft:e_conv', mt_dbl, 1, e_conv)) | 2 ...... 391 | if (.not.rtdb_put(rtdb,'dft:level shift info',MT_DBL,6,scfshift)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) conv_inp.F:407:61: 77 | if (.not. rtdb_put(rtdb, 'dft:e_conv', mt_dbl, 1, e_conv)) | 2 ...... 407 | if (.not.rtdb_put(rtdb,'dft:level shift info',MT_DBL,6,scfshift)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) grid_inp.F:144:60: 81 | if (.not. rtdb_put(rtdb, 'dft:delley', mt_log, 1, ldelley)) | 2 ...... 144 | if (.not. rtdb_put(rtdb, 'dft:nradpts', mt_int, 1, nradpts)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). dft_input.F:184:53: 168 | if (.not. rtdb_put(rtdb, 'dft:idecomp', mt_int, 1, idecomp)) | 2 ...... 184 | if (.not. rtdb_put(rtdb, 'dft:direct',mt_log,1,direct)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). dft_input.F:350:59: 113 | if (.not. rtdb_get(rtdb, 'dft:ipol', mt_int, 1, ipol)) | 2 ...... 350 | if (.not. rtdb_get(rtdb, 'dft:gonwxc', mt_log, 1, gonwxc)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). dft_input.F:485:7: 168 | if (.not. rtdb_put(rtdb, 'dft:idecomp', mt_int, 1, idecomp)) | 2 ...... 485 | & nmo_fon)) call errquit('dft_input: rtdb_put failed', 2300, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) dft_input.F:488:7: 168 | if (.not. rtdb_put(rtdb, 'dft:idecomp', mt_int, 1, idecomp)) | 2 ...... 488 | & ncore_fon)) call errquit('dft_input: rtdb_put failed', 2300, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) dft_input.F:621:24: 418 | 2200 if (.not. inp_f(smear_sigma)) then | 2 ...... 621 | if (.not. inp_f(alpha)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). dft_input.F:926:52: 168 | if (.not. rtdb_put(rtdb, 'dft:idecomp', mt_int, 1, idecomp)) | 2 ...... 926 | if (.not.rtdb_put(rtdb,'dft:owstart',mt_int,2,owstart)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) dft_input.F:928:50: 168 | if (.not. rtdb_put(rtdb, 'dft:idecomp', mt_int, 1, idecomp)) | 2 ...... 928 | if (.not.rtdb_put(rtdb,'dft:owend',mt_int,2,owend)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) occup_input.F:196:52: 194 | if (.not. rtdb_put(rtdb,'focc:occup_switch',mt_int,1,switch_focc)) | 2 195 | & call errquit(pname//'rtdb_put failed', 1201, RTDB_ERR) 196 | if (.not. rtdb_put(rtdb,'focc:occup',mt_int,2,nfocc_in)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) occup_input.F:199:23: 194 | if (.not. rtdb_put(rtdb,'focc:occup_switch',mt_int,1,switch_focc)) | 2 ...... 199 | & mt_dbl,nfocc,dbl_mb(k_occ))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). dft_rdinput.F:99:52: 73 | if (.not. rtdb_get(rtdb,'qmmm:init',mt_log,1,qmmm_init)) | 2 ...... 99 | if (.not. rtdb_get(rtdb, 'charge', MT_DBL, 1, rcharge))then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). dft_rdinput.F:209:23: 110 | & mt_log, 1, nodamping)) | 2 ...... 209 | & mt_int, 1, iterations)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). xc_inp.F:4094:55: 3890 | if (.not.rtdb_put(rtdb,'dft:ivdw', mt_int, 1, ivdw)) | 2 ...... 4094 | if (.not. rtdb_put(rtdb,'dft:mp2fac', mt_dbl, 1, mp2fac)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). dft_inpana.F:1093:28: 1075 | if (.not. rtdb_put(rtdb, 'dft:ipol', mt_int, 1, ipol)) | 2 ...... 1093 | & mt_dbl, numfunc, cfac(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). dft_inpana.F:1114:55: 1072 | if(rtdb_get(rtdb, 'scf:nopen', MT_INT, 1, nopen)) then | 2 ...... 1114 | if (.not.rtdb_get(rtdb, 'scf:thresh', MT_DBL, 1, thresh)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwdft.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwdft.a dft_inpana.o dft_rdinput.o dft_input.o tol_inp.o grid_inp.o xc_inp.o conv_inp.o cdft_inp.o occup_input.o ar: creating /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwdft.a ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwdft.a Making all in scf_dft Compiling dft_swapab.F... Compiling dft_main0d.F... Compiling dft_scf.F... Compiling print_irrep_occp.F... Compiling dft_fockbld.F... Compiling dft_scfutil.F... Compiling dft_symbr.F... Compiling dft_pstat.F... Compiling fukui.F... Compiling dft_diagn.F... Compiling dft_canorg.F... Compiling dft_dump_info.F... Compiling dft_fant.F... Compiling dft_printinfo.F... Compiling dft_fock_efield.F... Compiling dft_frac_mo.F... Compiling dft_nwmolden.F... Compiling dft_spinflip.F... Compiling dft_quickguess.F... dft_fockbld.F:125:42: 120 | $ rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) | 2 ...... 125 | $ rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). dft_fockbld.F:392:39: 293 | if (.not.ga_duplicate(g_focks(1),g_cosmo,'cosmo')) | 2 ...... 392 | if(.not.ga_duplicate(g_vxc(1), g_vdim, 'dim:1')) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). dft_fockbld.F:394:21: 195 | call ga_zero(g_fock) | 2 ...... 394 | call ga_zero(g_vdim) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). dft_fockbld.F:397:34: 212 | Ecore = ga_ddot(g_dens(1), g_fock) | 2 ...... 397 | Edim = ga_ddot(g_dens(1), g_vdim) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). dft_fockbld.F:646:27: 323 | call ga_dadd(1d0, g_dens(1), -1d0, g_dens(2), g_dens(1)) | 2 ...... 646 | call ga_dadd(1.d0, g_vdim, 1.d0, g_focks(1), g_focks(1)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). dft_fockbld.F:650:29: 300 | if (.not.ga_destroy(g_cosmo)) | 2 ...... 650 | if (.not. ga_destroy(g_vdim)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). dft_fock_efield.F:95:72: 95 | $ call errquit (pname//"invalid negative exp_cutoff") | 1 Warning: Missing actual argument for argument '_formal_7' at (1) dft_frac_mo.F:59:9: 44 | loccup = rtdb_get(rtdb,'focc:occup',mt_int,2,nfocc_in) ! read both nfocc_in(1) and nfocc_in(2) | 2 ...... 59 | & dbl_mb(k_occ)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). dft_nwmolden.F:98:30: 57 | call ga_brdcst(2020, io_res, inntsize, 0) | 2 ...... 98 | call ga_brdcst(1984, eval, ispin, 0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). dft_main0d.F:118:59: 115 | if (.not. rtdb_put(rtdb, 'dft:energy', MT_DBL, 1, 0.d0)) | 2 ...... 118 | if (.not. rtdb_put(rtdb, 'dft:converged', MT_LOG, 1, .false.)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). dft_main0d.F:140:50: 134 | if (.not. rtdb_get(rtdb, 'dft:scalanb',mt_int,1,nb)) | 2 ...... 140 | if(rtdb_get(rtdb,'bgj:xc_active', MT_LOG, 1,xc_active)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). dft_scf.F:276:43: 266 | $ (rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) | 2 ...... 276 | $ (rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). dft_scf.F:404:7: 266 | $ (rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) | 2 ...... 404 | & nmo_fon)) call errquit('dft_scf: rtdb_get failed', 2300, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) dft_scf.F:407:7: 266 | $ (rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) | 2 ...... 407 | & ncore_fon)) call errquit('dft_scf: rtdb_get failed', 2300, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) dft_scf.F:458:53: 266 | $ (rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) | 2 ...... 458 | if (.not. rtdb_get(rtdb, 'dft:noc', mt_int, 2, noc)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) dft_scf.F:741:61: 362 | if (.not. rtdb_put(rtdb, 'bgj:scf_type', MT_INT, 1, 2)) | 2 ...... 741 | if (.not. rtdb_put(rtdb, 'dft:pstrace', mt_dbl, 1, pstrace)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). dft_scf.F:1099:62: 266 | $ (rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) | 2 ...... 1099 | $ rtdb_get(rtdb,'dft:iatms1', mt_int, nconstr,iatms1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) dft_scf.F:1100:62: 266 | $ (rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) | 2 ...... 1100 | $ .and. rtdb_get(rtdb,'dft:iatms2', mt_int, nconstr,iatms2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) dft_scf.F:1101:62: 266 | $ (rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) | 2 ...... 1101 | $ .and. rtdb_get(rtdb,'dft:fatms1', mt_int, nconstr,fatms1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) dft_scf.F:1102:62: 266 | $ (rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) | 2 ...... 1102 | $ .and. rtdb_get(rtdb,'dft:fatms2', mt_int, nconstr,fatms2) )) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) dft_scf.F:1106:61: 266 | $ (rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) | 2 ...... 1106 | if (.not. rtdb_get(rtdb,'dft:dtype', mt_int, nconstr,dtype)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) dft_scf.F:1751:32: 1749 | call ecce_print1 ('iteration counter', mt_int, iter, 1) | 2 1750 | call ecce_print1 ('iterative total energy difference', 1751 | & mt_dbl, delta, 1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). dft_scf.F:2444:53: 266 | $ (rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) | 2 ...... 2444 | if (.not. rtdb_get(rtdb,'dft:owstart',mt_int,2,owstart)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) dft_scf.F:2446:51: 266 | $ (rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) | 2 ...... 2446 | if (.not. rtdb_get(rtdb,'dft:owend',mt_int,2,owend)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) dft_canorg.F:221:53: 212 | if (rtdb_get(rtdb, 'lindep:tol', mt_dbl, 1, toll_s).or. | 2 ...... 221 | if (rtdb_get(rtdb, 'lindep:n_dep', mt_int, 1, n_dep)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). dft_scfutil.F:109:72: 109 | & 1, 1, nbf_ao, 1, 1) | 1 Warning: More actual than formal arguments in procedure call at (1) dft_scfutil.F:153:58: 151 | & frac_occ )) frac_occ=.false. | 2 152 | c 153 | if (.not.rtdb_get(rtdb,'focc:occup_switch',mt_int,1,ifocc)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). Compiling dft_dencvg.F... Compiling dft_densm.F... Compiling dft_invdiag.F... Compiling dft_mxovl.F... Compiling dft_mxspin_ovlp.F... Compiling dft_s2_value.F... Compiling dft_scfcvg.F... Compiling diis_bld12.F... Compiling diis_bsolve.F... Compiling diis_driver.F... Compiling diis_core.F... Compiling diis_hamwgt.F... Compiling dft_fdist_init.F... Compiling cdft_util.F... dft_densm.F:103:59: 103 | status=rtdb_get(rtdb,'focc:occup_switch', mt_int,1,switch_focc) | 1 ...... 510 | if (.not. rtdb_get(rtdb, 'dft:debugfon', mt_log, 1, debug)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). dft_densm.F:147:31: 147 | if (.not. ga_duplicate(g_dens, g_tmp, 'ga_temp')) | 1 ...... 451 | if (.not. ga_duplicate(g_dens, g_tmp, 'ga_temp')) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cdft_util.F:965:11: 429 | if (.not. rtdb_get(rtdb, 'dft:nconstr', mt_int, 1, nconstr)) | 2 ...... 965 | $ multipliers(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwdft.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwdft.a dft_swapab.o dft_main0d.o dft_scf.o print_irrep_occp.o dft_fockbld.o dft_scfutil.o dft_symbr.o dft_pstat.o fukui.o dft_canorg.o dft_diagn.o dft_dump_info.o dft_fant.o dft_printinfo.o dft_fock_efield.o dft_frac_mo.o dft_nwmolden.o dft_spinflip.o dft_quickguess.o dft_dencvg.o dft_densm.o dft_invdiag.o dft_mxovl.o dft_mxspin_ovlp.o dft_s2_value.o dft_scfcvg.o diis_bld12.o diis_bsolve.o diis_core.o diis_driver.o diis_hamwgt.o dft_fdist_init.o cdft_util.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwdft.a Making all in scf_dft_cg Compiling dft_cscf.F... Compiling dft_cg_answer.F... Compiling dft_cg_info.F... Compiling dft_cg_guess.F... Compiling dft_cg_solve.F... Compiling dft_get_conv_info.F... Compiling dft_roks_energy.F... Compiling dft_roks_fock.F... Compiling dft_roks_hessv_2e.F... Compiling dft_roks_hessv.F... Compiling dft_roks_hessv_xx.F... Compiling dft_roks_nr_solve.F... Compiling dft_roks_search_precond.F... Compiling dft_roks_step_energy.F... Compiling dft_uks_energy.F... Compiling dft_uks_hessv_2e.F... Compiling dft_uks_hessv.F... Compiling dft_uks_nr_solve.F... Compiling dft_uks_search_precond.F... Compiling dft_uks_step_energy.F... dft_cg_answer.F:39:56: 33 | if (.not. rtdb_put(rtdb,'scf:nclosed', mt_int, 1, nclosed)) | 2 ...... 39 | if (.not. rtdb_put(rtdb, 'dft:energy', MT_DBL, 1, energy)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). dft_roks_energy.F:108:45: 102 | $ rtdb,'cosmo:energy',mt_dbl,1,ecosmo)) | 2 ...... 108 | $ rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). dft_roks_hessv_2e.F:298:57: 282 | & calc_type)) then | 2 ...... 298 | if (.not. rtdb_get(rtdb, 'dft:rodft', mt_log, 1, rodft)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). dft_uks_energy.F:331:49: 72 | & 'cphf_solve:cphf_uhf', mt_log, 1, cphf_uhf)) then | 2 ...... 331 | if (rtdb_get(rtdb,'dft:bq_energy',mt_dbl,1,Ebq)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). dft_roks_fock.F:384:25: 218 | call ga_dadd(one, g_hcore, mone, g_cdens, g_hcore) | 2 ...... 384 | call ga_dadd(1d0,iv_fock,1d0,g_tmp(1),iv_fock) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) dft_roks_fock.F:384:46: 218 | call ga_dadd(one, g_hcore, mone, g_cdens, g_hcore) | 2 ...... 384 | call ga_dadd(1d0,iv_fock,1d0,g_tmp(1),iv_fock) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) dft_roks_fock.F:407:25: 218 | call ga_dadd(one, g_hcore, mone, g_cdens, g_hcore) | 2 ...... 407 | call ga_dadd(1d0,iv_fock,1d0,g_tmp(1),iv_fock) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) dft_roks_fock.F:407:46: 218 | call ga_dadd(one, g_hcore, mone, g_cdens, g_hcore) | 2 ...... 407 | call ga_dadd(1d0,iv_fock,1d0,g_tmp(1),iv_fock) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) dft_roks_fock.F:450:58: 259 | if (.not. rtdb_put(rtdb,'dft:bq_energy',mt_dbl,1,Ebq)) | 2 ...... 450 | if (.not. rtdb_put(rtdb,'dft:xdmsave', mt_log, 1, .false.)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). dft_cg_solve.F:120:11: 113 | if (.not.rtdb_get(rtdb, 'dft:fon', mt_log, 1, fon)) fon=.false. | 2 ...... 120 | & ssmear))then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). dft_cg_info.F:54:11: 47 | if (rtdb_get(rtdb, 'dft:level shift info', MT_DBL, 6,shifts)) then | 2 ...... 54 | $ nr_gswitch)) then | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) dft_cg_info.F:60:56: 47 | if (rtdb_get(rtdb, 'dft:level shift info', MT_DBL, 6,shifts)) then | 2 ...... 60 | if (.not.rtdb_get(rtdb, 'dft:skeleton',MT_LOG, 1, oskel)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). dft_cg_info.F:72:55: 47 | if (rtdb_get(rtdb, 'dft:level shift info', MT_DBL, 6,shifts)) then | 2 ...... 72 | if (.not. rtdb_get(rtdb, 'dft:tol2e', MT_DBL, 1, tol2e)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwdft.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwdft.a dft_cscf.o dft_cg_answer.o dft_cg_info.o dft_cg_guess.o dft_cg_solve.o dft_get_conv_info.o dft_roks_energy.o dft_roks_fock.o dft_roks_hessv_2e.o dft_roks_hessv.o dft_roks_hessv_xx.o dft_roks_nr_solve.o dft_roks_search_precond.o dft_roks_step_energy.o dft_uks_energy.o dft_uks_hessv_2e.o dft_uks_hessv.o dft_uks_nr_solve.o dft_uks_search_precond.o dft_uks_step_energy.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwdft.a Making all in so_dft Compiling dft_scf_so.F... Compiling dft_densmso.F... Compiling dft_mxovlso.F... Compiling grad_force_so.F... Compiling dft_gradients_so.F... Compiling vectors_so.F... Compiling grad_dens_so.F... Compiling grad1_so.F... Compiling diis_driver_so.F... Compiling diis_bsolve_so.F... Compiling diis_bld12_so.F... Compiling diis_core_so.F... Compiling diis_hamwgt_so.F... Compiling diis_refvec_so.F... Compiling movecs_anal_so.F... Compiling getv_coul.F... Compiling getv_exch0.F... Compiling getv_exchX.F... Compiling getv_exchY.F... Compiling getv_exchZ.F... Compiling getv_dftxc.F... diis_refvec_so.F:29:43: 21 | call ga_get(g_err(2),1,1,1,1,diag,1) | 2 ...... 29 | call ga_get(g_err(1),1,i-1,i,i,colre,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) diis_refvec_so.F:30:43: 21 | call ga_get(g_err(2),1,1,1,1,diag,1) | 2 ...... 30 | call ga_get(g_err(1),i,i,1,i-1,rowre,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) diis_refvec_so.F:31:41: 21 | call ga_get(g_err(2),1,1,1,1,diag,1) | 2 ...... 31 | call ga_get(g_err(2),1,i,i,i,colim,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) diis_refvec_so.F:32:43: 21 | call ga_get(g_err(2),1,1,1,1,diag,1) | 2 ...... 32 | call ga_get(g_err(2),i,i,1,i-1,rowim,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) diis_refvec_so.F:42:41: 20 | call ga_put(g_err(1),1,1,1,1,0.d0,1) | 2 ...... 42 | call ga_put(g_err(1),1,i,i,i,colre,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) diis_refvec_so.F:43:43: 20 | call ga_put(g_err(1),1,1,1,1,0.d0,1) | 2 ...... 43 | call ga_put(g_err(1),i,i,1,i-1,rowre,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) diis_refvec_so.F:44:41: 20 | call ga_put(g_err(1),1,1,1,1,0.d0,1) | 2 ...... 44 | call ga_put(g_err(2),1,i,i,i,colim,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) diis_refvec_so.F:45:43: 20 | call ga_put(g_err(1),1,1,1,1,0.d0,1) | 2 ...... 45 | call ga_put(g_err(2),i,i,1,i-1,rowim,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling sym_mo_adapt_so.F... Compiling sym_char_tab_so.F... Compiling scf_sym_adap_so.F... Compiling sym_mo_ap_op_so.F... Compiling sym_op_clsfy_so.F... Compiling ga_orth_mos_so.F... Compiling ga_orthog_so.F... Compiling sym_op_cname_so.F... Compiling grad_dens_so2.F... Compiling dft_scf_utils_so.F... Compiling dft_frac_mo_so.F... Compiling xc_exso.F... Compiling getv_coul_cd.F... dft_gradients_so.F:486:34: 484 | call intdd_init(rtdb,2,nmo) | 2 485 | else 486 | call intdd_init(rtdb,1,ao_bas_han) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) dft_gradients_so.F:526:33: 524 | call intd_init(rtdb,2,nmo) | 2 525 | else 526 | call intd_init(rtdb,1,ao_bas_han) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) grad_force_so.F:269:63: 267 | if (.not. rtdb_get(rtdb, 'dft:cdfit', mt_log, 1, ocdfit)) | 2 268 | $ ocdfit = .false. 269 | if (.not. rtdb_get(rtdb, 'dft:xfac', mt_dbl, numfunc, xfac)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). dft_frac_mo_so.F:59:9: 48 | loccup = rtdb_get(rtdb,'focc:occup',mt_int,2,nfocc_in) | 2 ...... 59 | & dbl_mb(k_occ)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). sym_mo_adapt_so.F:436:30: 435 | call ga_igop(msg_sym_1, nmixed, 1, '+') | 2 436 | call ga_igop(msg_sym_2, irs, nvec, '+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) movecs_anal_so.F:464:49: 462 | call ga_dgemm('n','n',nbf,nmo,nbf,1.0d0,g_tmp1,g_vecs, | 2 463 | $ 0.0d0,g_tmp2) 464 | call ga_dgemm('t','n',nmo,nmo,nbf,1.0d0,g_vecs,g_tmp2, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) movecs_anal_so.F:464:56: 462 | call ga_dgemm('n','n',nbf,nmo,nbf,1.0d0,g_tmp1,g_vecs, | 2 463 | $ 0.0d0,g_tmp2) 464 | call ga_dgemm('t','n',nmo,nmo,nbf,1.0d0,g_vecs,g_tmp2, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) dft_scf_so.F:310:37: 304 | $ (rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) | 2 ...... 310 | $ (rtdb,'cosmo:gcds',mt_dbl,1,gcds)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). dft_scf_so.F:707:60: 347 | if (.not. rtdb_put(rtdb, 'bgj:scf_type', MT_INT, 1, 2)) | 2 ...... 707 | if (.not. rtdb_put(rtdb, 'dft:pstrace', mt_dbl, 1, pstrace)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). dft_scf_so.F:1288:48: 1253 | call int_1e_ga(ao_bas_han, ao_bas_han, g_fock, 'kinetic', oskel) | 2 ...... 1288 | call int_1e_ga(ao_bas_han, ao_bas_han, g_so, 'so', oskel) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) dft_scf_so.F:1885:32: 1883 | call ecce_print1 ('iteration counter', mt_int, iter, 1) | 2 1884 | call ecce_print1 ('iterative total energy difference', 1885 | & mt_dbl, -etold+etnew, 1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). dft_scf_so.F:2315:53: 347 | if (.not. rtdb_put(rtdb, 'bgj:scf_type', MT_INT, 1, 2)) | 2 ...... 2315 | if(.not.rtdb_put(rtdb,'sodft:swap',mt_int,2,swap)) ! swap is queried in movecs_swap_so | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) dft_scf_so.F:2340:53: 347 | if (.not. rtdb_put(rtdb, 'bgj:scf_type', MT_INT, 1, 2)) | 2 ...... 2340 | if(.not.rtdb_put(rtdb,'sodft:swap',mt_int,2,swap)) ! swap is queried in movecs_swap_so | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) vectors_so.F:164:43: 164 | call ga_brdcst(Msg_Vec_EVal+MSGDBL, evals, mdtob(nbf), 0) | 1 ...... 821 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, mitob(1), 0) ! Propagate status | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). vectors_so.F:264:48: 264 | $ 'movecs_gather_so: ga_destroy failed', g_tmp, GA_ERR) | 1 ...... 808 | $ call errquit('matrix_fwrite: ma failed', nrow, MA_ERR) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwdft.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwdft.a dft_scf_so.o dft_densmso.o dft_mxovlso.o grad_force_so.o dft_gradients_so.o vectors_so.o grad_dens_so.o grad1_so.o diis_driver_so.o diis_bsolve_so.o diis_bld12_so.o diis_core_so.o diis_hamwgt_so.o diis_refvec_so.o movecs_anal_so.o getv_coul.o getv_exch0.o getv_exchX.o getv_exchY.o getv_exchZ.o getv_dftxc.o sym_mo_adapt_so.o sym_char_tab_so.o scf_sym_adap_so.o sym_mo_ap_op_so.o sym_op_clsfy_so.o ga_orth_mos_so.o ga_orthog_so.o sym_op_cname_so.o grad_dens_so2.o dft_scf_utils_so.o dft_frac_mo_so.o xc_exso.o getv_coul_cd.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwdft.a Making all in coulomb Compiling dft_3cincor.F... Compiling dft_mem3c.F... Compiling dft_fitcd.F... Compiling dft_fitvc.F... Compiling dft_genspm.F... Compiling dft_get2eri.F... Compiling dft_getspm.F... Compiling dft_getvc.F... Compiling dft_n3c.F... dft_fitcd.F:93:33: 91 | call ycopy(nbf_cd*nfit, Tvec, 1, dbl_mb(iTvec), 1) | 2 92 | else 93 | call ycopy(nbf_cd*nfit, 0.D0, 0, Dbl_MB(iTvec), 1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) dft_fitcd.F:202:25: 91 | call ycopy(nbf_cd*nfit, Tvec, 1, dbl_mb(iTvec), 1) | 2 ...... 202 | call ycopy(nbf_cd,0.D0,0,dbl_mb(iTcgtf),1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwdft.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwdft.a dft_3cincor.o dft_mem3c.o dft_fitcd.o dft_fitvc.o dft_genspm.o dft_get2eri.o dft_getspm.o dft_getvc.o dft_n3c.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwdft.a Making all in xc Compiling xc_getv.F... Compiling xc_getvxc.F... Compiling xc_exact_pot.F... Compiling xc_sicutil.F... Compiling chk_dens.F... Compiling xc_util.F... Compiling xc_chkdispauto.F... Compiling xc_vdw_init.F... Compiling 2ndDerivB97.c... 2ndDerivB97.c: In function 'dft_xckernel_cb97_': 2ndDerivB97.c:499:21: warning: variable 'Gec_b0' set but not used [-Wunused-but-set-variable] 499 | double Gec_a0=0.0,Gec_b0=0.0; | ^~~~~~ 2ndDerivB97.c:499:10: warning: variable 'Gec_a0' set but not used [-Wunused-but-set-variable] 499 | double Gec_a0=0.0,Gec_b0=0.0; | ^~~~~~ xc_util.F:368:55: 363 | xc_getxcfac=rtdb_get(rtdb, 'dft:xfac', mt_dbl, numfunc, | 2 ...... 368 | if(.not.rtdb_get(rtdb, 'dft:libxcon', mt_log, 1, dolibxc)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). xc_util.F:463:54: 455 | if (.not.rtdb_put(rtdb,'dft:cam_exch', mt_log, 1, cam_exch)) | 2 ...... 463 | if (.not.rtdb_put(rtdb,'dft:cam_omega',mt_dbl,1,cam_omega)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). Compiling xc_eval_basis.F... Compiling a_dist.F... Compiling eumac.F... Compiling qdist.F... Compiling scat_mat.F... Compiling setACmat.F... Compiling xc_becke88.F... Compiling xc_dirac.F... Compiling xc_bnl.F... Compiling xc_dirac_screened.F... Compiling xc_hfexch.F... Compiling xc_lebedev.F... Compiling xc_lyp88.F... Compiling xc_perdew86.F... Compiling xc_perdew91.F... Compiling xc_fitv.F... Compiling xc_pw91lda.F... Compiling xc_pw91ldag.F... Compiling xc_rhogen.F... Compiling xc_tabcd.F... Compiling xc_vwn_1.F... Compiling xc_vwn_1_rpa.F... Compiling xc_vwn_2.F... Compiling xc_vwn_3.F... Compiling xc_vwn_4.F... xc_eval_basis.F:2530:20: 1031 | call ycopy(nq, drad, 1, chi, 1) | 2 ...... 2530 | call ycopy(nq,0d0,0,crad,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling xc_vwn_5.F... Compiling xc_eval_fnl.F... Compiling xc_fd.F... Compiling xc_pbe96.F... xc_eval_fnl.F:2046:29: 2046 | & 0d0, .false., 0d0, | 1 Warning: Rank mismatch in argument 'laprho' at (1) (rank-1 and scalar) xc_eval_fnl.F:2046:43: 2046 | & 0d0, .false., 0d0, | 1 Warning: Rank mismatch in argument 'lmat' at (1) (rank-1 and scalar) Compiling xc_hcth.F... Compiling xc_xpbe96.F... Compiling xc_xpw91.F... Compiling xc_tarad.F... Compiling xc_murakn.F... Compiling xc_mitani.F... Compiling xc_mitani_dmr.F... Compiling xc_signf.F... Compiling xc_gill96.F... Compiling xc_xmpw91.F... Compiling xc_xpkzb99.F... Compiling xc_cpkzb99.F... Compiling xc_cMpbe96.F... Compiling xc_xtpss03.F... Compiling xc_ctpss03.F... Compiling xc_oep.F... Compiling xc_sic_pert.F... Compiling xc_sic.F... Compiling localize_sic.F... Compiling xc_optx.F... Compiling xc_optc.F... Compiling xc_atomblock.F... Compiling xc_replicated.F... Compiling xc_ft97.F... Compiling xc_lb94.F... Compiling xc_cs00.F... Compiling xc_op.F... Compiling xc_kop.F... Compiling xc_bc95.F... Compiling xc_xm05.F... Compiling xc_cm05.F... Compiling xc_xpw6.F... Compiling xc_xvs98.F... Compiling xc_cvs98.F... Compiling xc_xm06.F... Compiling xc_cm06.F... Compiling xc_spbe96.F... Compiling xc_kt1.F... Compiling xc_ssbD_1.F... Compiling xc_s12x.F... Compiling xc_cams12x.F... Compiling xc_camb88.F... Compiling xc_att_xc.F... Compiling xc_camxpbe96.F... Compiling xc_camxlsd.F... Compiling xc_xwpbe.F... Compiling hse08fx.F... Compiling xc_xsogga.F... Compiling xc_xmvs15.F... Compiling xc_xm11.F... Compiling xc_xmn12.F... Compiling xc_xmn15.F... Compiling xc_csogga.F... Compiling xc_cm11.F... Compiling steric_energy.F... Compiling xc_3rd_deriv.F... Compiling xc_xpw86.F... Compiling xc_xb86b.F... Compiling xc_xdm.F... Compiling ts_eval_fnl.F... Compiling ts_tf.F... Compiling ts_vw.F... Compiling xc_xn12.F... Compiling xc_xscan.F... Compiling xc_cscan.F... Compiling xc_xscanl.F... xc_xdm.F:29:56: 25 | & lxdm)) lxdm = 0 | 2 ...... 29 | if (.not. rtdb_get(rtdb,'dft:xdmsave', mt_log, 1, savedvml)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). Compiling xc_cscanl.F... Compiling ts_pc.F... Compiling xc_xncap.F... Compiling xc_xr2scan.F... Compiling xc_xr2scanl.F... Compiling xc_cr2scan.F... Compiling xc_cr2scanl.F... Compiling xc_hcth_extra.F... Compiling xc_rhogen_adft.F... Compiling xc_tabcd_adft.F... Compiling xc_vdw_main.F... Compiling xc_vdw_util.F... xc_vdw_main.F:516:53: 479 | if (.not.rtdb_get(rtdb,'dft:ivdw',MT_INT,1,ivdw)) | 2 ...... 516 | if (.not.rtdb_get(rtdb,'dft:vdwalpha',MT_DBL,1,alpha)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwdft.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwdft.a xc_getv.o xc_getvxc.o xc_exact_pot.o xc_sicutil.o chk_dens.o xc_util.o xc_chkdispauto.o xc_vdw_init.o 2ndDerivB97.o xc_eval_basis.o a_dist.o eumac.o qdist.o scat_mat.o setACmat.o xc_becke88.o xc_dirac.o xc_bnl.o xc_dirac_screened.o xc_fitv.o xc_hfexch.o xc_lebedev.o xc_lyp88.o xc_perdew86.o xc_perdew91.o xc_pw91lda.o xc_pw91ldag.o xc_rhogen.o xc_tabcd.o xc_vwn_1.o xc_vwn_1_rpa.o xc_vwn_2.o xc_vwn_3.o xc_vwn_4.o xc_vwn_5.o xc_eval_fnl.o xc_fd.o xc_pbe96.o xc_hcth.o xc_xpbe96.o xc_xpw91.o xc_tarad.o xc_murakn.o xc_mitani.o xc_mitani_dmr.o xc_signf.o xc_gill96.o xc_xmpw91.o xc_xpkzb99.o xc_cpkzb99.o xc_cMpbe96.o xc_xtpss03.o xc_ctpss03.o xc_oep.o xc_sic_pert.o xc_sic.o localize_sic.o xc_optx.o xc_optc.o xc_atomblock.o xc_replicated.o xc_ft97.o xc_lb94.o xc_cs00.o xc_op.o xc_kop.o xc_bc95.o xc_xm05.o xc_cm05.o xc_xpw6.o xc_xvs98.o xc_cvs98.o xc_xm06.o xc_cm06.o xc_spbe96.o xc_kt1.o xc_ssbD_1.o xc_s12x.o xc_cams12x.o xc_camb88.o xc_att_xc.o xc_camxpbe96.o xc_camxlsd.o xc_xwpbe.o hse08fx.o xc_xsogga.o xc_xmvs15.o xc_xm11.o xc_xmn12.o xc_xmn15.o xc_csogga.o xc_cm11.o steric_energy.o xc_3rd_deriv.o xc_xpw86.o xc_xb86b.o xc_xdm.o ts_eval_fnl.o ts_tf.o ts_vw.o xc_xn12.o xc_xscan.o xc_cscan.o xc_xscanl.o xc_cscanl.o ts_pc.o xc_xncap.o xc_xncap.o xc_xr2scan.o xc_xr2scanl.o xc_cr2scan.o xc_cr2scanl.o xc_hcth_extra.o xc_rhogen_adft.o xc_tabcd_adft.o xc_vdw_main.o xc_vdw_util.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwdft.a Making all in util Compiling ga_chol.F... Compiling ga_inverse.F... Compiling ga_chol_seq.F... Compiling ga_inv_seq.F... Compiling dft_invio.F... Compiling dft_print_mats.F... Compiling dft_save_mats.F... dft_print_mats.F:85:27: 62 | call ga_get(g_s, ibf, ibf, jbf, jbf, val, 1) | 2 ...... 85 | call ga_get(g_svecs, ibf, ibf, jbf, jbf, val, 1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling dft_gather.F... Compiling dft_header.F... Compiling dft_mpole.F... Compiling dft_scatter.F... Compiling dft_tstamp.F... Compiling dft_pstrace.F... Compiling get_col.F... Compiling movecs_log.F... Compiling nbf_to_mbf.F... Compiling dft_frozemb.F... Compiling dft_frozemb_fde.F... Compiling int_1e_fde.F... Compiling sca_lab_mat.F... Compiling dft_utilmap.F... Compiling dft_genutils.F... Compiling dft_cholinv.F... dft_genutils.F:45:72: 45 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_7' at (1) dft_genutils.F:125:28: 36 | call ga_check_handle (g_a, | 2 ...... 125 | call ga_check_handle (g_a, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) dft_genutils.F:128:23: 39 | call ga_inquire (g_a, dtype, n1, n2) | 2 ...... 128 | call ga_inquire (g_a, dtype, n1, n2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) dft_genutils.F:134:72: 134 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_7' at (1) dft_frozemb_fde.F:238:20: 37 | if (rtdb_get(rtdb, 'dft:cam_exch', mt_log, 1, cam_exch)) then | 2 ...... 238 | & mt_dbl,1,tol2e_sleazy)) tol2e_sleazy = 1.d-4 | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). dft_frozemb_fde.F:360:41: 360 | call grid_quadv0_fde(rtdb, g_dens, g_electronic_fde, | 1 Warning: Rank mismatch in argument 'g_vxc' at (1) (rank-1 and scalar) dft_frozemb_fde.F:492:31: 202 | call dfill(nbf_fde, 0.0d0, dbl_mb(k_svals), 1) | 2 ...... 492 | call dfill(mbf_ao*mbf_ao,0,dbl_mb(k_fock_fde),1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwdft.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwdft.a ga_chol.o ga_inverse.o ga_chol_seq.o ga_inv_seq.o dft_invio.o dft_print_mats.o dft_save_mats.o dft_gather.o dft_header.o dft_mpole.o dft_scatter.o dft_tstamp.o dft_pstrace.o get_col.o movecs_log.o nbf_to_mbf.o dft_frozemb.o dft_frozemb_fde.o int_1e_fde.o sca_lab_mat.o dft_utilmap.o dft_genutils.o dft_cholinv.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwdft.a Making all in grid Compiling grid_sic.F... Compiling grid_checks.F... Compiling grid_balance.F... Compiling grid_rtrunc.F... Compiling grid_atom_type_info.F... Compiling grid_setquad.F... Compiling grid_setrad.F... Compiling grid_setang.F... Compiling grid_invariant.F... Compiling grid_list.F... Compiling grid_setspac_params.F... Compiling grid_acc_def.F... Compiling grid_memory.F... Compiling grid_update_rtdb.F... Compiling grid_tasks.F... Compiling grid_gen_pts.F... Compiling grid_setspac.F... Compiling grid_neighb.F... Compiling grid_cleanup.F... Compiling grid_gaussq.F... Compiling grid_finpts.F... grid_update_rtdb.F:33:66: 27 | if (.not. rtdb_put(rtdb, 'dft:nagrid', mt_int, 1, nagrid)) | 2 ...... 33 | if (.not. rtdb_put(rtdb,'dft:nrad', mt_int, dft_ntags_bsmx, nrad)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) grid_update_rtdb.F:36:66: 27 | if (.not. rtdb_put(rtdb, 'dft:nagrid', mt_int, 1, nagrid)) | 2 ...... 36 | if (.not. rtdb_put(rtdb,'dft:nang', mt_int, dft_ntags_bsmx, nang)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling grid_init.F... Compiling grid_loop.F... Compiling grid_xcfit.F... Compiling dftg_loop.F... grid_setrad.F:121:58: 46 | & tol_reset)) tol_reset = .true. | 2 ...... 121 | if (.not. rtdb_get(rtdb,'dft:braggmult', mt_dbl, 1, braggmult)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). grid_acc_def.F:336:57: 317 | if (.not. rtdb_get(rtdb,'qmmm:init',mt_log,1,qmmm_init)) | 2 ...... 336 | if (.not. rtdb_get(rtdb, 'dft:ngridin', mt_int, 1, ngridin)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). grid_acc_def.F:598:56: 420 | & job_grid_acc)) | 2 ...... 598 | if (.not. rtdb_put(rtdb, 'dft:mxnrad', mt_int, 1, mxnrad)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). grid_invariant.F:235:19: 151 | call ycopy(9,0d0,0,qrot, 1) | 2 ...... 235 | call ycopy(9,qrot,1,qin,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) grid_invariant.F:107:22: 107 | call ycopy(9,qrot,1,c,1) | 1 ...... 151 | call ycopy(9,0d0,0,qrot, 1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) grid_rtrunc.F:110:36: 108 | call ga_dgop(msg_igop_tru3,range_max,1,'max') | 2 109 | if(llind) then 110 | call ga_dgop(msg_igop_tru1,exex,ntypes,'max') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) grid_rtrunc.F:112:36: 108 | call ga_dgop(msg_igop_tru3,range_max,1,'max') | 2 ...... 112 | call ga_dgop(msg_igop_tru4,shiftm,ntypes,'max') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) grid_rtrunc.F:116:33: 108 | call ga_dgop(msg_igop_tru3,range_max,1,'max') | 2 ...... 116 | call ga_dgop(msg_igop_tru6,minexp,ncenters,'max') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) grid_init.F:83:22: 30 | if (.not. rtdb_get(rtdb, 'dft:mxnrad', mt_int, 1, mxnrad)) | 2 ...... 83 | $ MT_LOG, 1, dosympts)) dosympts=oskel | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). Compiling grid_pscreen.F... Compiling grid_sphere.F... Compiling grid_ssw.F... Compiling grid_sswold.F... Compiling grid_beckew.F... Compiling grid_signf.F... Compiling grid_quadvw.F... Compiling grid_quadvw1.F... Compiling grid_bucket.F... Compiling grid_utils.F... Compiling grid_sympts.F... Compiling grid_qpts.F... Compiling grid_quadv0.F... Compiling grid_quadv0a.F... Compiling grid_quadv0b.F... Compiling grid_quadvc.F... Compiling grid_file.F... Compiling grid_eaf.F... grid_sympts.F:146:17: 146 | , log10((abs(wsum-1d0))), UNKNOWN_ERR) | 1 ...... 193 | ' ' grid_c5trash: mpush get failed',1, MA_ERR) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). grid_quadv0b.F:302:11: 289 | & iniz, docset, bas_cent_info, bas_cset_info) | 2 ...... 302 | & bas_cent_info_fde, bas_cset_info_fde) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). grid_quadv0b.F:302:30: 289 | & iniz, docset, bas_cent_info, bas_cset_info) | 2 ...... 302 | & bas_cent_info_fde, bas_cset_info_fde) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). grid_quadv0b.F:745:28: 720 | & kslap,dbl_MB(iGmat),Lmat,0d0) | 2 ...... 745 | & .false.,0d0,0d0,0d0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) grid_quadv0b.F:770:48: 711 | & 0d0,0d0,0d0,0d0, | 2 ...... 770 | E Dbl_MB(iEmat), Dbl_MB(iFmat), qxyz,xyz, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) grid_quadv0b.F:770:53: 711 | & 0d0,0d0,0d0,0d0, | 2 ...... 770 | E Dbl_MB(iEmat), Dbl_MB(iFmat), qxyz,xyz, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) grid_quadv0b.F:778:29: 720 | & kslap,dbl_MB(iGmat),Lmat,0d0) | 2 ...... 778 | & .false.,0d0,0d0, dbl_mb(k_scr)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) grid_quadv0b.F:806:29: 720 | & kslap,dbl_MB(iGmat),Lmat,0d0) | 2 ...... 806 | & .false.,0d0,0d0,0d0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) grid_quadv0b.F:830:26: 720 | & kslap,dbl_MB(iGmat),Lmat,0d0) | 2 ...... 830 | & .false.,0d0,0d0,0d0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) grid_quadv0.F:463:72: 463 | & dbl_mb(irdens_atom), nbf_xc_mxnbf_ce) | 1 Warning: More actual than formal arguments in procedure call at (1) grid_quadv0.F:617:51: 210 | & pname//'could not open grid file',0,DISK_ERR) | 2 ...... 617 | & call errquit(pname//'failed duplicate',g_vxc, GA_ERR) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) grid_quadv0.F:779:60: 197 | if (.not.rtdb_get(rtdb,'dft:largenode', mt_log, 1, largenode)) | 2 ...... 779 | if (.not. rtdb_get(rtdb, 'dft:iAOacc', mt_int, 1, iAOacc))then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). grid_quadv0.F:911:47: 210 | & pname//'could not open grid file',0,DISK_ERR) | 2 ...... 911 | & call errquit(pname//'failed destroy',g_fde, GA_ERR) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) grid_quadv0a.F:237:34: 237 | call ga_dgop(Msg_Excrho, StericEnergyTotal , 1, '+') ! sum energy over all nodes | 1 ...... 274 | call ga_dgop(2015, q_becke , ncenters, '+') | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwdft.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwdft.a grid_sic.o grid_checks.o grid_balance.o grid_rtrunc.o grid_atom_type_info.o grid_setquad.o grid_setrad.o grid_setang.o grid_invariant.o grid_list.o grid_setspac_params.o grid_acc_def.o grid_memory.o grid_update_rtdb.o grid_tasks.o grid_gen_pts.o grid_setspac.o grid_neighb.o grid_cleanup.o grid_gaussq.o grid_finpts.o grid_init.o grid_loop.o grid_xcfit.o dftg_loop.o grid_pscreen.o grid_sphere.o grid_ssw.o grid_sswold.o grid_beckew.o grid_signf.o grid_quadvw.o grid_quadvw1.o grid_bucket.o grid_utils.o grid_sympts.o grid_qpts.o grid_quadv0.o grid_quadv0a.o grid_quadv0b.o grid_quadvc.o grid_file.o grid_eaf.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwdft.a Making all in dftgrad Compiling dft_grad_top.F... Compiling dftg_getxc.F... Compiling dft_gradients.F... Compiling grad_dft.F... Compiling dftg_getcden.F... Compiling dftg_getxden.F... Compiling dftg_gridpart.F... Compiling dftg_gridv0a.F... Compiling dftg_gridv0.F... Compiling dftg_gridv0b.F... Compiling dftg_griddo.F... dftg_gridv0a.F:147:56: 144 | if (.not. rtdb_get(rtdb, 'dft:lcdft', mt_log, 1, lcdft)) | 2 ...... 147 | if (.not. rtdb_get(rtdb, 'dft:ipop', mt_int, 1, ipop)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). dftg_gridv0a.F:162:72: 162 | & call errquit('dft_gridv0a: get multipliers failed', 0) | 1 Warning: Missing actual argument for argument '_formal_7' at (1) dftg_gridv0b.F:332:22: 294 | & natoms, 1,1,1, | 2 ...... 332 | N natoms, curatoms, ncuratoms, 1, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) dftg_gridv0b.F:574:14: 549 | & 0d0,0,3*ncuratoms, | 2 ...... 574 | & curatoms, ncuratoms, 1, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). dftg_gridv0.F:195:9: 177 | if (.not. rtdb_get(rtdb, 'dft:grad_nq', mt_int, 1, nqstep)) | 2 ...... 195 | & ldew))ldew=.true. | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). dftg_gridv0.F:33:28: 33 | . iga_dens, force, 0d0, 0, 1, natoms, | 1 Warning: Rank mismatch in argument 'hess' at (1) (rank-2 and scalar) dftg_gridv0.F:33:33: 33 | . iga_dens, force, 0d0, 0, 1, natoms, | 1 Warning: Rank mismatch in argument 'g_rhs' at (1) (rank-1 and scalar) dft_gradients.F:544:52: 143 | if (.not.rtdb_get(rtdb,'dft:cgmin', mt_log, 1, cgmin)) | 2 ...... 544 | if (.not.rtdb_get(rtdb, 'dft:xdm', mt_int, 1, xdmdisp)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). dft_gradients.F:571:22: 550 | if (.not. rtdb_put(rtdb,'dft:xdmsave', mt_log, 1, .false.)) | 2 ...... 571 | $ lforce, dbl_mb(k_force))) call errquit | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). dft_gradients.F:616:34: 614 | call intdd_init(rtdb,2,nmo) | 2 615 | else 616 | call intdd_init(rtdb,1,ao_bas_han) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) dft_gradients.F:657:33: 655 | call intd_init(rtdb,2,nmo) | 2 656 | else 657 | call intd_init(rtdb,1,ao_bas_han) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling dftg_cdfit.F... Compiling dftg_quadv0b.F... Compiling dftg_grad2.F... Compiling dint_block_j.F... Compiling j_nucder_gen.F... Compiling dftg_beckew.F... Compiling dftg_wderiv.F... Compiling dftg_gridssw.F... Compiling dftg_gridsswold.F... Compiling dftg_signf.F... Compiling dftg_quadv0b_adft.F... dftg_grad2.F:35:45: 35 | call dftg_grad2_gen(d_ija, d_kla, frc, hess, g_dj, g_dens, | 1 Warning: Rank mismatch in argument 'hess' at (1) (rank-4 and scalar) dftg_grad2.F:35:51: 35 | call dftg_grad2_gen(d_ija, d_kla, frc, hess, g_dj, g_dens, | 1 Warning: Rank mismatch in argument 'g_dj' at (1) (rank-2 and scalar) dftg_cdfit.F:31:43: 31 | & iga_dens, force, 0d0, 0, 0d0, | 1 Warning: Rank mismatch in argument 'hess' at (1) (rank-4 and scalar) dftg_cdfit.F:31:48: 31 | & iga_dens, force, 0d0, 0, 0d0, | 1 Warning: Rank mismatch in argument 'g_dj' at (1) (rank-2 and scalar) dftg_cdfit.F:31:51: 31 | & iga_dens, force, 0d0, 0, 0d0, | 1 Warning: Rank mismatch in argument 'db' at (1) (rank-3 and scalar) j_nucder_gen.F:21:55: 21 | call j_deriv_gen(g_dens, oactive, nactive, hess, 0, 2) | 1 Warning: Rank mismatch in argument 'g_rhs' at (1) (rank-2 and scalar) j_nucder_gen.F:38:49: 38 | call j_deriv_gen(g_dens, oactive, nactive, 0d0, g_rhs, 3) | 1 Warning: Rank mismatch in argument 'hess' at (1) (rank-1 and scalar) Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwdft.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwdft.a dft_grad_top.o dftg_getxc.o dft_gradients.o grad_dft.o dftg_getcden.o dftg_getxden.o dftg_gridpart.o dftg_gridv0a.o dftg_gridv0.o dftg_gridv0b.o dftg_griddo.o dftg_cdfit.o dftg_quadv0b.o dftg_grad2.o dint_block_j.o j_nucder_gen.o dftg_beckew.o dftg_wderiv.o dftg_gridssw.o dftg_gridsswold.o dftg_signf.o dftg_quadv0b_adft.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwdft.a Making all in lr_tddft Compiling tddft_energy.F... Compiling tddft_input.F... Compiling tddft_init.F... Compiling tddft_memory.F... Compiling tddft_iguess.F... Compiling tddft_dump.F... Compiling tddft_davidson.F... Compiling tddft_transfm.F... Compiling tddft_contract.F... Compiling tddft_epsilon.F... Compiling tddft_subspace.F... Compiling tddft_diagon.F... Compiling tddft_residual.F... Compiling tddft_analysis.F... Compiling tddft_dftinit.F... Compiling tddft_finalize.F... Compiling tddft_schmidt.F... Compiling tddft_fold.F... Compiling tddft_bdtensor.F... Compiling tddft_patch.F... Compiling tddft_civecs_phase.F... tddft_input.F:105:53: 99 | if (.not.rtdb_put(rtdb,'tddft:tda',mt_log,1,tda)) | 2 ...... 105 | if (.not.rtdb_put(rtdb,'tddft:nroots',mt_int,1,nroots)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). tddft_input.F:414:56: 170 | if (.not.rtdb_get(rtdb,'tddft:singlet',mt_log,1,singlet)) | 2 ...... 414 | if (.not.rtdb_get(rtdb,'tddft:owstart',mt_int,2,owstart)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). Compiling tddft_oscstr.F... Compiling tddft_checkpoint.F... tddft_energy.F:163:54: 135 | if (.not. rtdb_get(rtdb, 'dft:rodft', mt_log, 1, rodft)) | 2 ...... 163 | if (.not.rtdb_get(rtdb,'tddft:ipolar',mt_int,1,ipolar)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). tddft_energy.F:308:56: 210 | if (.not. rtdb_put(rtdb,'cosmo_phase',mt_int,1,cosmo_phase)) | 2 ...... 308 | if (.not.rtdb_put(rtdb,'bgj:xc_active',mt_log,1,.true.)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). tddft_iguess.F:172:64: 168 | status = rtdb_get(rtdb,'tddft:lsimpleso',mt_log,1,lsimpleso) | 2 ...... 172 | if(.not.rtdb_get(rtdb,'simpleso:evlso',mt_dbl,2*nbf_ao,evlso)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). tddft_davidson.F:262:51: 254 | if (.not.rtdb_get(rtdb,'tddft:check',mt_log,1,lcheck)) | 2 ...... 262 | if (.not.rtdb_get(rtdb,'tddft:ecut',mt_dbl,1,ecut)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). Compiling tddft_restart.F... Compiling tddft_s2.F... Compiling tddft_simpleso.F... Compiling tddft_lanczos.F... Compiling tddft_lanczos_tda.F... Compiling tddft_dipole.F... tddft_init.F:151:55: 139 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then | 2 ...... 151 | if (.not.rtdb_get(rtdb,'dft:cam_omega',mt_dbl,1,cam_omega)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). tddft_init.F:200:56: 139 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then | 2 ...... 200 | if (.not.rtdb_get(rtdb,'dft:lxfac',mt_log,numfunc,lxfac)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) tddft_init.F:202:57: 139 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then | 2 ...... 202 | if (.not.rtdb_get(rtdb,'dft:nlxfac',mt_log,numfunc,nlxfac)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) tddft_init.F:204:56: 139 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then | 2 ...... 204 | if (.not.rtdb_get(rtdb,'dft:lcfac',mt_log,numfunc,lcfac)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling tddft_prod_v.F... tddft_init.F:206:57: 139 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then | 2 ...... 206 | if (.not.rtdb_get(rtdb,'dft:nlcfac',mt_log,numfunc,nlcfac)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) tddft_init.F:208:57: 139 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then | 2 ...... 208 | if (.not.rtdb_get(rtdb,'dft:xccomb',mt_log,numfunc,xccomb)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) tddft_init.F:248:52: 238 | if (.not.rtdb_put(rtdb,'tddft:nroots',mt_int,1,nroots)) | 2 ...... 248 | if (.not.rtdb_put(rtdb,'tddft:tda',mt_log,1,tda)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). tddft_init.F:380:57: 238 | if (.not.rtdb_put(rtdb,'tddft:nroots',mt_int,1,nroots)) | 2 ...... 380 | if (.not.rtdb_put(rtdb,'tddft:owstart',mt_int,2,owstart)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) tddft_init.F:382:55: 238 | if (.not.rtdb_put(rtdb,'tddft:nroots',mt_int,1,nroots)) | 2 ...... 382 | if (.not.rtdb_put(rtdb,'tddft:owend',mt_int,2,owend)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling tddft_basis.F... tddft_restart.F:94:42: 75 | call ga_brdcst(Msg_Vec_NBF+MSGINT, ios, inntsize, 0) | 2 ...... 94 | call ga_brdcst(Msg_Vec_stat+MSGINT, nov_verify, 2*inntsize, 0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) tddft_basis.F:105:29: 61 | call int_init(rtdb, 1, cd_bas_han) | 2 ...... 105 | call int_init(rtdb,2,(/ao_bas_han,cd_bas_han/)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) tddft_lanczos_tda.F:144:10: 142 | 1 xc_active_save)) xc_active_save=.false. | 2 143 | if (.not.rtdb_get(rtdb,'fock_xc:calc_type',mt_int,1, 144 | 1 calc_type_save)) calc_type_save=0 | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). tddft_lanczos_tda.F:148:60: 145 | if (.not.rtdb_put(rtdb,'bgj:xc_active',mt_log,1,.true.)) | 2 ...... 148 | if (.not.rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,2)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). tddft_analysis.F:241:46: 216 | if (.not.rtdb_get(rtdb,'tddft:do_s2',mt_log,1,do_s2)) | 2 ...... 241 | $ (rtdb,'cosmo:istep_cosmo_vem',mt_int,1,istep_cosmo_vem)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). tddft_analysis.F:1756:53: 1439 | + 1,osc_str)) then | 2 ...... 1756 | if (.not.rtdb_put(rtdb,'tddft:energy',mt_dbl,1,energy)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tddft_analysis.F:1775:40: 1439 | + 1,osc_str)) then | 2 ...... 1775 | $ 'tddft:wgsrf_cosmo_vem',mt_dbl,1,wgsrf_cosmo_vem)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tddft_analysis.F:1783:40: 1439 | + 1,osc_str)) then | 2 ...... 1783 | $ 'tddft:wstar_cosmo_vem',mt_dbl,1,wstar_cosmo_vem)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tddft_lanczos.F:144:10: 142 | 1 xc_active_save)) xc_active_save=.false. | 2 143 | if (.not.rtdb_get(rtdb,'fock_xc:calc_type',mt_int,1, 144 | 1 calc_type_save)) calc_type_save=0 | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). tddft_lanczos.F:148:60: 145 | if (.not.rtdb_put(rtdb,'bgj:xc_active',mt_log,1,.true.)) | 2 ...... 148 | if (.not.rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,2)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). tddft_prod_v.F:161:51: 159 | if (.not.rtdb_get(rtdb,'tddft:lecut',mt_log,1,lecut)) | 2 160 | & lecut = .false. 161 | if (.not.rtdb_get(rtdb,'tddft:ecut',mt_dbl,1,ecut)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). Compiling tddft_fock_fit.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwdft.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwdft.a tddft_energy.o tddft_input.o tddft_init.o tddft_memory.o tddft_iguess.o tddft_dump.o tddft_davidson.o tddft_transfm.o tddft_contract.o tddft_epsilon.o tddft_subspace.o tddft_diagon.o tddft_residual.o tddft_analysis.o tddft_dftinit.o tddft_finalize.o tddft_schmidt.o tddft_fold.o tddft_bdtensor.o tddft_patch.o tddft_civecs_phase.o tddft_oscstr.o tddft_checkpoint.o tddft_restart.o tddft_s2.o tddft_simpleso.o tddft_lanczos.o tddft_lanczos_tda.o tddft_dipole.o tddft_prod_v.o tddft_basis.o tddft_fock_fit.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwdft.a Making all in lr_tddft_grad Compiling tddft_gradient.F... Compiling tddft_grad_init.F... Compiling tddft_grad_input.F... Compiling tddft_grad_finalize.F... Compiling tddft_grad_print_info.F... Compiling tddft_grad_ints.F... Compiling tddft_grad_print_header.F... Compiling tddft_grad_e.F... Compiling tddft_grad_root_e.F... Compiling tddft_grad_mo.F... Compiling tddft_grad_xy.F... Compiling tddft_grad_load_mo.F... Compiling tddft_grad_load_xy.F... Compiling tddft_grad_tp.F... Compiling tddft_grad_compute_t.F... Compiling tddft_grad_r.F... Compiling tddft_grad_compute_r.F... Compiling tddft_grad_trans_mo2ao.F... Compiling tddft_grad_trans_ao2mo.F... Compiling tddft_grad_solve.F... Compiling tddft_grad_mat_to_vec.F... Compiling tddft_grad_epsilon.F... tddft_gradient.F:154:55: 143 | $ (rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) | 2 ...... 154 | if (rtdb_get(rtdb,'tddft_grad:debug', mt_log, 1, odebug)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). tddft_gradient.F:475:61: 206 | $ (rtdb,'cosmo:istep_cosmo_vem',mt_int,1,istep_cosmo_vem)) | 2 ...... 475 | if (.not. rtdb_put(rtdb,'dft:converged', mt_log, 1, .false.)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). tddft_gradient.F:486:49: 143 | $ (rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) | 2 ...... 486 | if(rtdb_get(rtdb,'cosmo:g_vem',mt_int,3,g_vem)) then | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling tddft_grad_solve_product.F... tddft_grad_input.F:45:19: 37 | & iroot)) call errquit(pname//'failed to write iroot',0,RTDB_ERR) | 2 ...... 45 | & 1,solve_thresh)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). Compiling tddft_grad_solve_precond.F... Compiling tddft_grad_compute_p.F... Compiling tddft_grad_compute_w.F... Compiling tddft_grad_g.F... Compiling tddft_grad_compute_dao.F... tddft_grad_init.F:179:56: 175 | if (.not.rtdb_get(rtdb,'dft:xfac',mt_dbl,numfunc,xfac)) | 2 ...... 179 | if (.not.rtdb_get(rtdb,'dft:lxfac',mt_log,numfunc,lxfac)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). tddft_grad_init.F:201:53: 175 | if (.not.rtdb_get(rtdb,'dft:xfac',mt_dbl,numfunc,xfac)) | 2 ...... 201 | if (.not.rtdb_get(rtdb,'dft:delta_ac',mt_dbl,1,shift)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tddft_grad_init.F:412:24: 175 | if (.not.rtdb_get(rtdb,'dft:xfac',mt_dbl,numfunc,xfac)) | 2 ...... 412 | + solve_thresh)) solve_thresh=1.0d-4 | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tddft_grad_compute_r.F:644:60: 182 | if (.not.rtdb_put(rtdb,'fock_xc:triplet',mt_log,1,.false.)) | 2 ...... 644 | if (.not.rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,5)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). Compiling tddft_grad_get_dens.F... Compiling tddft_grad_compute_g.F... tddft_grad_solve_product.F:125:19: 91 | call ga_zero(g_x_3d_ao) | 2 ...... 125 | call ga_zero(g_Ax_3d_mo) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling tddft_grad_grad_1e.F... Compiling tddft_grad_grad_2e.F... Compiling tddft_grad_make_2pdm.F... Compiling tddft_grad_print_result.F... Compiling tddft_grad_print_array.F... Compiling tddft_grad_compute_energy.F... Compiling tddft_grad_anti_symmetrize.F... Compiling tddft_grad_gxc.F... Compiling tddft_grad_irreg_acc.F... Compiling tddft_grad_fxc_l.F... Compiling tddft_grad_fix_exc.F... Compiling tddft_grad_store_gradient.F... Compiling tddft_grad_util_print.F... Compiling tddft_grad_solve_load_x.F... Compiling tddft_grad_solve_save_x.F... Compiling tddft_grad_dxcdmat.F... Compiling tddft_grad_dfxc.F... Compiling tddft_grad_dvxc.F... Compiling tddft_grad_quadv0b.F... tddft_grad_compute_w.F:565:60: 473 | if (.not.rtdb_put(rtdb,'fock_xc:triplet',mt_log,1,.false.)) | 2 ...... 565 | if (.not.rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,5)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). Compiling tddft_grad_mpole.F... tddft_grad_solve_load_x.F:121:28: 106 | call ga_brdcst(1001,x_exists,ma_sizeof(MT_LOG,1,MT_BYTE),0) | 2 ...... 121 | call ga_brdcst(1002,itpol,ma_sizeof(MT_INT,1,MT_BYTE),0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). tddft_grad_compute_g.F:823:42: 621 | call tddft_grad_print_array(ipol,1,g_d,dble(ipol)) | 2 ...... 823 | call tddft_grad_print_array(1,1,g_wp_ao,dble(ipol)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tddft_grad_compute_g.F:850:39: 587 | & g_d, dum, dum, g_rhs_xc, calc_type, | 2 ...... 850 | & dbl_mb(k_frc_df0), dum, idum, calc_type, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tddft_grad_compute_g.F:932:47: 587 | & g_d, dum, dum, g_rhs_xc, calc_type, | 2 ...... 932 | & g_dtmp, dbl_mb(k_frc_dft), dum, idum, calc_type, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwdft.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwdft.a tddft_gradient.o tddft_grad_init.o tddft_grad_input.o tddft_grad_finalize.o tddft_grad_print_info.o tddft_grad_ints.o tddft_grad_print_header.o tddft_grad_e.o tddft_grad_root_e.o tddft_grad_mo.o tddft_grad_xy.o tddft_grad_load_mo.o tddft_grad_load_xy.o tddft_grad_tp.o tddft_grad_compute_t.o tddft_grad_r.o tddft_grad_compute_r.o tddft_grad_trans_mo2ao.o tddft_grad_trans_ao2mo.o tddft_grad_mat_to_vec.o tddft_grad_solve.o tddft_grad_epsilon.o tddft_grad_solve_product.o tddft_grad_solve_precond.o tddft_grad_compute_p.o tddft_grad_compute_w.o tddft_grad_g.o tddft_grad_compute_dao.o tddft_grad_get_dens.o tddft_grad_compute_g.o tddft_grad_grad_1e.o tddft_grad_grad_2e.o tddft_grad_make_2pdm.o tddft_grad_print_result.o tddft_grad_print_array.o tddft_grad_compute_energy.o tddft_grad_anti_symmetrize.o tddft_grad_gxc.o tddft_grad_irreg_acc.o tddft_grad_fxc_l.o tddft_grad_fix_exc.o tddft_grad_irreg_acc.o tddft_grad_store_gradient.o tddft_grad_util_print.o tddft_grad_solve_load_x.o tddft_grad_solve_save_x.o tddft_grad_dxcdmat.o tddft_grad_dfxc.o tddft_grad_quadv0b.o tddft_grad_dvxc.o tddft_grad_mpole.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwdft.a Making all in zora Compiling dft_zora_utils.F... Compiling dft_zora_utils_so.F... Compiling dft_zora_rhos.F... Compiling dft_zora_rhos_so.F... Compiling gridNuclearPotential.F... Compiling gridHartreePotential.F... Compiling gridQpqPotential.F... Compiling grid_moments.F... Compiling zora_getv_EFGZ4_SR.F... Compiling calc_zora_EFGZ4_SR.F... Compiling zora_getv_EFGZ4_SO.F... Compiling calc_zora_EFGZ4_SO.F... Compiling dft_zora_NMR.F... Compiling zora_getv_NMRCS_SR.F... Compiling calc_zora_NMRCS_SR.F... Compiling dft_zora_EPR.F... Compiling dft_zora_EPR-NMR_tools.F... Compiling zora_getv_EPR.F... Compiling calc_zora_EPR.F... Compiling dft_zora_Hyperfine.F... Compiling zora_getv_HFine.F... Compiling calc_zora_HFine.F... Compiling zora_getv_sf.F... dft_zora_rhos_so.F:746:15: 738 | if (.not.rtdb_get(rtdb,'cosmo:nefc',mt_int,1,nefc)) | 2 ...... 746 | & dbl_mb(k_efcc))) call | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). dft_zora_rhos_so.F:851:49: 849 | call ecce_print1('EFG eigenvalues',MT_DBL,eig,3) | 2 850 | call ecce_print2('EFG eigenvectors',MT_DBL,vec,3,3,3) 851 | call ecce_print1('EFG asymmetry',MT_DBL,eta,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling zora_getv_so.F... Compiling calc_EFG.F... Compiling calc_zora_sf.F... Compiling calc_zora_so.F... dft_zora_utils_so.F:284:29: 283 | call ga_dgop(20166102, evals, noc, '+') | 2 284 | call ga_dgop(20166103, ener_scal, 1, '+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) dft_zora_utils.F:281:32: 67 | status=rtdb_get(rtdb,'prop:efgfile',mt_int,1,efgfile) ! for NLMO analysis | 2 ...... 281 | & mt_log,1,skip_csAOev)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). Compiling calc_zora_facs.F... dft_zora_EPR.F:47:32: 47 | & mt_log,1,do_prntNMRCS)) ! FA | 1 ...... 424 | status=rtdb_get(rtdb,'prop:gshiftfile',mt_int,1,gshiftfile) ! for NLMO analysis | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). Compiling get_ints_zora.F... Compiling zora_recalc.F... dft_zora_NMR.F:1086:37: 265 | status=rtdb_get(rtdb,'prop:shldfile',mt_int,1,shldfile) ! for NLMO analysis | 2 ...... 1086 | $ giaoatoms,atomnr)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) dft_zora_NMR.F:66:32: 66 | & mt_log,1,do_prntNMRCS)) ! FA | 1 ...... 265 | status=rtdb_get(rtdb,'prop:shldfile',mt_int,1,shldfile) ! for NLMO analysis | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). dft_zora_Hyperfine.F:1515:38: 1504 | $ 1,hfineatoms)) | 2 ...... 1515 | $ hfineatoms,atomnr)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) dft_zora_Hyperfine.F:48:32: 48 | & mt_log,1,do_prntNMRCS)) ! FA | 1 ...... 1504 | $ 1,hfineatoms)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). dft_zora_rhos.F:560:41: 560 | call ga_put(g_AtNr,1,1,ii,ii,AtNr_dbl,1) | 1 ...... 618 | call ga_put(g_munu_rhoS,1,1,jlo,jhi,v,1) ! v --> g_munu_rhoS | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) dft_zora_rhos.F:564:38: 553 | $ 1,efgz4atoms)) | 2 ...... 564 | $ efgz4atoms,atomnr)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) dft_zora_rhos.F:570:41: 570 | call ga_put(g_AtNr,1,1,ii,ii,AtNr_dbl,1) | 1 ...... 618 | call ga_put(g_munu_rhoS,1,1,jlo,jhi,v,1) ! v --> g_munu_rhoS | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) dft_zora_rhos.F:368:19: 368 | call ga_zero(g_orbi) | 1 ...... 492 | call ga_zero(g_densZ4(ispin)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/INTEGER(4)). dft_zora_rhos.F:369:18: 369 | call ga_put(g_orbi,1,nbf,iorb,iorb, | 1 ...... 618 | call ga_put(g_munu_rhoS,1,1,jlo,jhi,v,1) ! v --> g_munu_rhoS | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/INTEGER(4)). dft_zora_rhos.F:373:27: 317 | & g_orb,g_orb,0.d00,g_dens_sf) | 2 ...... 373 | & g_orbj,g_orbi,0.d00,g_dens_sf) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/INTEGER(4)). dft_zora_rhos.F:376:27: 376 | if (.not. ga_destroy(g_orbi)) call errquit( | 1 ...... 514 | if (.not. ga_destroy(g_dens_sf)) call errquit( | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/INTEGER(4)). dft_zora_EPR-NMR_tools.F:1572:37: 294 | call ga_get(g_AtNr1,1,1,1,nlist,dbl_mb(k_AtNr),1) | 2 ...... 1572 | call ga_get(g_z1,1,n1,m1,m1,dcpl_mb(k_z),n1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). dft_zora_EPR-NMR_tools.F:1777:48: 530 | call ga_put(g_AtNr1,1,1,1,nlist,dbl_mb(k_AtNr),1) | 2 ...... 1777 | call ga_put(g_z1,idat,idat,ivec,ivec,val_cmplx,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwdft.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwdft.a dft_zora_utils.o dft_zora_utils_so.o dft_zora_rhos.o dft_zora_rhos_so.o gridNuclearPotential.o gridHartreePotential.o gridQpqPotential.o grid_moments.o zora_getv_EFGZ4_SR.o calc_zora_EFGZ4_SR.o zora_getv_EFGZ4_SO.o calc_zora_EFGZ4_SO.o dft_zora_NMR.o zora_getv_NMRCS_SR.o calc_zora_NMRCS_SR.o dft_zora_EPR.o dft_zora_EPR-NMR_tools.o zora_getv_EPR.o calc_zora_EPR.o dft_zora_Hyperfine.o zora_getv_HFine.o calc_zora_HFine.o zora_getv_sf.o zora_getv_so.o calc_EFG.o calc_zora_sf.o calc_zora_so.o calc_zora_facs.o get_ints_zora.o zora_recalc.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwdft.a Making all in spec Compiling dft_vspec.F... Compiling dft_vspec_so.F... Compiling dft_xps.F... Compiling dft_polfromsos.F... dft_vspec.F:108:57: 75 | if (.not. rtdb_get(rtdb,'dft:write_vspec',mt_log,1,write_vspec)) | 2 ...... 108 | if (.not. rtdb_get(rtdb,'dft:nexcite_win',mt_int,1,nexcite_win)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwdft.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwdft.a dft_vspec.o dft_vspec_so.o dft_xps.o dft_polfromsos.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwdft.a Making all in rt_tddft Compiling rt_tddft.F... Making all in matutils rt_tddft.F:60:9: 56 | & cam_exch)) cam_exch=.false. | 2 ...... 60 | & cam_omega)) cam_omega=0.d0 | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). Compiling convert_d2z.F... Compiling convert_z2d.F... Compiling pack_buffer2ga.F... Compiling pack_ga2buffer.F... Compiling matutils.F... Compiling dmat_io.F... Compiling zmat_diag.F... Compiling zmat_inv.F... Compiling zmat_checksum.F... Compiling zmat_spectral_range.F... Compiling zmat_max_abs_elem.F... Compiling zmat_compare.F... Compiling elem_compare.F... Compiling calc_array_partitioning.F... zmat_checksum.F:44:72: 44 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_7' at (1) pack_buffer2ga.F:138:39: 60 | call ga_put (g_a, 1, n, i, i, dbl_mb(itmp), n) | 2 ...... 138 | call ga_put (g_a, 1, n, i, i, dcpl_mb(itmp), n) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). pack_ga2buffer.F:133:39: 57 | call ga_get (g_a, 1, n, i, i, dbl_mb(itmp), n) | 2 ...... 133 | call ga_get (g_a, 1, n, i, i, dcpl_mb(itmp), n) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). dmat_io.F:52:72: 52 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_7' at (1) dmat_io.F:154:72: 154 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_7' at (1) zmat_spectral_range.F:55:72: 55 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_7' at (1) zmat_max_abs_elem.F:47:72: 47 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_7' at (1) zmat_inv.F:240:72: 240 | $ call errquit (pname//"size of ainv must match size of a") | 1 Warning: Missing actual argument for argument '_formal_7' at (1) zmat_inv.F:62:72: 62 | $ call errquit (pname//"size of ainv must match size of a") | 1 Warning: Missing actual argument for argument '_formal_7' at (1) zmat_diag.F:591:72: 591 | $ call errquit (pname//"size of evecs must match size of mat") | 1 Warning: Missing actual argument for argument '_formal_7' at (1) zmat_diag.F:451:72: 451 | $ call errquit (pname//"size of evecs must match size of mat") | 1 Warning: Missing actual argument for argument '_formal_7' at (1) zmat_diag.F:66:72: 66 | $ call errquit (pname//"size of evecs must match size of mat") | 1 Warning: Missing actual argument for argument '_formal_7' at (1) zmat_diag.F:701:72: 701 | $ call errquit (pname//"size of evecs must match size of mat") | 1 Warning: Missing actual argument for argument '_formal_7' at (1) matutils.F:458:72: 458 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_14' at (1) matutils.F:489:42: 473 | call ga_put (g_a, i,i,i,i, one, 1) | 2 ...... 489 | call ga_put (g_a, i,i,i,i, zone, 1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). matutils.F:499:72: 499 | call errquit (pname//"unsupported data type") | 1 Warning: Missing actual argument for argument '_formal_14' at (1) matutils.F:399:72: 399 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_14' at (1) matutils.F:339:72: 339 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_14' at (1) matutils.F:66:72: 66 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_14' at (1) matutils.F:196:72: 196 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_14' at (1) matutils.F:542:72: 542 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_14' at (1) matutils.F:920:72: 920 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_14' at (1) Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwdft.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwdft.a convert_d2z.o convert_z2d.o pack_buffer2ga.o pack_ga2buffer.o matutils.o dmat_io.o zmat_diag.o zmat_inv.o zmat_checksum.o zmat_spectral_range.o zmat_max_abs_elem.o zmat_compare.o elem_compare.o calc_array_partitioning.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwdft.a Making all in rtutils Compiling rt_tddft_debug.F... Compiling rt_tddft_header.F... Compiling rt_tddft_output.F... Compiling rt_tddft_calc.F... Compiling rt_tddft_movecs_gs.F... Compiling rt_tddft_movecs_import.F... Compiling rt_tddft_moocc.F... Compiling rt_tddft_atpoint.F... Compiling rt_tddft_snapshot.F... Compiling rt_tddft_geom_mask.F... Compiling rt_tddft_estimate_rem.F... Compiling rt_tddft_vec_quad.F... Compiling rt_tddft_excite.F... Compiling rt_tddft_checkpoint.F... Compiling rt_tddft_zora_scale.F... Compiling rt_tddft_project.F... Compiling rt_tddft_zdens_tot_movecs.F... Compiling rt_tddft_restart.F... Compiling rt_tddft_mocap.F... Compiling rt_tddft_calc_dip_contribs.F... Compiling rt_tddft_spatialcap.F... Compiling rt_tddft_spatial_potential.F... rt_tddft_geom_mask.F:46:72: 46 | $ call errquit (pname//"g_full must be dbl or dcpl",0,0) | 1 Warning: More actual than formal arguments in procedure call at (1) rt_tddft_geom_mask.F:61:72: 61 | $ call errquit (pname//"g_maskd must be dbl or dcpl",0,0) | 1 Warning: More actual than formal arguments in procedure call at (1) rt_tddft_geom_mask.F:69:72: 69 | $ 0,0) | 1 Warning: More actual than formal arguments in procedure call at (1) rt_tddft_geom_mask.F:73:72: 73 | $ 0,0) | 1 Warning: More actual than formal arguments in procedure call at (1) rt_tddft_geom_mask.F:81:72: 81 | $ call errquit (pname//"bad ig: ", ig, 0) | 1 Warning: More actual than formal arguments in procedure call at (1) rt_tddft_geom_mask.F:99:72: 99 | $ call errquit (pname//"failed to create fullre",0, GA_ERR) | 1 Warning: More actual than formal arguments in procedure call at (1) rt_tddft_geom_mask.F:103:72: 103 | $ call errquit (pname//"failed to create fullim",0, GA_ERR) | 1 Warning: More actual than formal arguments in procedure call at (1) rt_tddft_geom_mask.F:116:72: 116 | $ call errquit (pname//"failed to destroy fullre", 0,GA_ERR) | 1 Warning: More actual than formal arguments in procedure call at (1) rt_tddft_geom_mask.F:119:72: 119 | $ call errquit (pname//"failed to destroy fullim", 0,GA_ERR) | 1 Warning: More actual than formal arguments in procedure call at (1) rt_tddft_geom_mask.F:122:72: 122 | call errquit (pname//"bad data type for g_full",0,0) | 1 Warning: More actual than formal arguments in procedure call at (1) Compiling rt_tddft_complex_evals.F... rt_tddft_calc_dip_contribs.F:207:25: 183 | $ (1d0,0d0), params%g_zX, g_zCprime, (0d0,0d0), g_zCao) | 2 ...... 207 | $ g_zPgsint(1), 0d0, g_zPgsmo(1)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). rt_tddft_snapshot.F:205:72: 205 | call rt_tddft_snapshot_fname (params, it, tt, fname_tail) | 1 Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) rt_tddft_snapshot.F:276:20: 276 | itreference = rt_tddft_find_itreference (params) | 1 Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) rt_tddft_snapshot.F:287:72: 287 | $ params%viz_treference, fname_tail) | 1 Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) rt_tddft_snapshot.F:314:13: 314 | if (rt_tddft_at_snap (params, tt)) then | 1 Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) rt_tddft_snapshot.F:328:72: 328 | call rt_tddft_snapshot_fname (params, it, tt, fname_tail) | 1 Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) rt_tddft_snapshot.F:332:72: 332 | $ fname_tail_cube) | 1 Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) rt_tddft_restart.F:240:29: 237 | call ga_brdcst(100001, it_in, msglen, 0) | 2 ...... 240 | call ga_brdcst(100002, tt_in, msglen, 0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). rt_tddft_restart.F:284:31: 101 | call rt_tddft_print_msg (params, tt, "Saved restart file") | 2 ...... 284 | call rt_tddft_print_msg (params, tt, "Loaded restart file") | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (TYPE(rt_params_t)/TYPE(rt_params_t)). rt_tddft_complex_evals.F:246:29: 242 | call ga_brdcst(100001, diff, msglen, 0) | 2 ...... 246 | call ga_brdcst(100002, imax, msglen, 0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). rt_tddft_movecs_import.F:330:72: 330 | call rt_tddft_movecs_fname (params, rt_movecs_fname) | 1 Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) rt_tddft_movecs_import.F:363:72: 363 | $ mo_nsets, mo_ns_mo) | 1 Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) rt_tddft_movecs_import.F:386:72: 386 | $ dbl_mb(iocc), dbl_mb(ievals)) | 1 Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) rt_tddft_movecs_import.F:576:72: 576 | call rt_tddft_movecs_fname (params, rt_movecs_fname) | 1 Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) rt_tddft_movecs_import.F:642:72: 642 | $ dbl_mb(iocc), dbl_mb(ievals)) | 1 Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) rt_tddft_movecs_import.F:661:72: 661 | $ dbl_mb(iocc), dbl_mb(ievals)) | 1 Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) rt_tddft_excite.F:376:47: 376 | val = val * rt_tddft_hann_window (field, tt) | 1 Warning: Type mismatch in argument 'field' at (1); passed TYPE(rt_field_t) to TYPE(rt_field_t) rt_tddft_excite.F:378:51: 378 | val = val * rt_tddft_gaussian_window (field, tt) | 1 Warning: Type mismatch in argument 'field' at (1); passed TYPE(rt_field_t) to TYPE(rt_field_t) rt_tddft_excite.F:380:51: 380 | val = val * rt_tddft_sin2ramp_window (field, tt) | 1 Warning: Type mismatch in argument 'field' at (1); passed TYPE(rt_field_t) to TYPE(rt_field_t) rt_tddft_excite.F:80:72: 80 | call rt_tddft_update_fields (params, tt) | 1 Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) rt_tddft_excite.F:94:33: 94 | call rt_tddft_vec_zero (params%geom(igeom)%vec(1)) !alpha | 1 ...... 412 | call rt_tddft_vec_zero (fvec) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (TYPE(rt_vector_t)/TYPE(rt_vector_t)). rt_tddft_calc.F:363:31: 171 | call rt_tddft_geom_mask (params, params%g_dip%x, ig, g_dip_maskd) | 2 ...... 363 | call rt_tddft_geom_mask (params, g_dscr1, ig, g_dscr2) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (TYPE(rt_params_t)/TYPE(rt_params_t)). rt_tddft_project.F:221:72: 221 | call rt_tddft_project (params, "F", g_za, g_zb, g_zaproj, lherm) | 1 Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) rt_tddft_project.F:223:72: 223 | $ g_zaproj, g_zb, g_zaback, lherm) | 1 Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) rt_tddft_project.F:368:72: 368 | $ g_za, g_movecs_gs, g_zaproj) | 1 Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) rt_tddft_project.F:370:72: 370 | $ g_zaproj, g_movecs_gs, g_zaback) | 1 Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) rt_tddft_spatial_potential.F:111:22: 107 | $ mt_dbl, 1, cap_gammamax)) call errquit (pname// | 2 ...... 111 | $ mt_int, 3, nq)) call errquit (pname// | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). rt_tddft_spatial_potential.F:115:22: 107 | $ mt_dbl, 1, cap_gammamax)) call errquit (pname// | 2 ...... 115 | $ mt_dbl, 3, qmin_au)) call errquit (pname// | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) rt_tddft_spatial_potential.F:119:22: 107 | $ mt_dbl, 1, cap_gammamax)) call errquit (pname// | 2 ...... 119 | $ mt_dbl, 3, qmax_au)) call errquit (pname// | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) rt_tddft_output.F:427:72: 427 | call rt_tddft_print_val (params, tt, params%Enuc, "Enuc") | 1 Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) rt_tddft_output.F:428:72: 428 | call rt_tddft_print_val (params, tt, energies%core, "Ecore") | 1 Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) rt_tddft_output.F:429:72: 429 | call rt_tddft_print_val (params, tt, energies%coul, "Ecoul") | 1 Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) rt_tddft_output.F:430:72: 430 | call rt_tddft_print_val (params, tt, energies%xc(1), "Exc(1)") | 1 Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) rt_tddft_output.F:431:72: 431 | call rt_tddft_print_val (params, tt, energies%xc(2), "Exc(2)") | 1 Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) rt_tddft_output.F:432:72: 432 | call rt_tddft_print_val (params, tt, energies%tot, "Etot") | 1 Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) rt_tddft_output.F:434:72: 434 | $ energies%tot - energies%gs, "Eadded") | 1 Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) rt_tddft_output.F:467:72: 467 | call rt_tddft_print_msg (params, tt, "No applied E-field") | 1 Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) rt_tddft_output.F:477:72: 477 | $ eval, trim(outstr)) | 1 Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) rt_tddft_output.F:477:72: 477 | $ eval, trim(outstr)) | 1 Warning: Type mismatch in argument 'vec' at (1); passed TYPE(rt_vector_t) to TYPE(rt_vector_t) rt_tddft_output.F:483:72: 483 | $ eval, trim(outstr)) | 1 Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) rt_tddft_output.F:483:72: 483 | $ eval, trim(outstr)) | 1 Warning: Type mismatch in argument 'vec' at (1); passed TYPE(rt_vector_t) to TYPE(rt_vector_t) rt_tddft_output.F:650:72: 650 | $ charge_tot, trim(outstr)) | 1 Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwdft.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwdft.a rt_tddft_debug.o rt_tddft_header.o rt_tddft_output.o rt_tddft_calc.o rt_tddft_movecs_gs.o rt_tddft_movecs_import.o rt_tddft_moocc.o rt_tddft_atpoint.o rt_tddft_snapshot.o rt_tddft_geom_mask.o rt_tddft_estimate_rem.o rt_tddft_vec_quad.o rt_tddft_excite.o rt_tddft_checkpoint.o rt_tddft_zora_scale.o rt_tddft_project.o rt_tddft_zdens_tot_movecs.o rt_tddft_restart.o rt_tddft_mocap.o rt_tddft_calc_dip_contribs.o rt_tddft_spatialcap.o rt_tddft_spatial_potential.o rt_tddft_complex_evals.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwdft.a Making all in input Compiling rt_tddft_input_put_defaults.F... Compiling rt_tddft_input_field.F... Compiling rt_tddft_input_print.F... Compiling rt_tddft_input_excite.F... Compiling rt_tddft_input_tolerances.F... Compiling rt_tddft_input_visualization.F... Compiling rt_tddft_input_mocap.F... Compiling rt_tddft_input_spatialcap.F... Compiling rt_tddft_input.F... rt_tddft_input_put_defaults.F:110:20: 63 | $ mt_log,1,.true.)) | 2 ...... 110 | $ mt_dbl,1,tol_zero)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). rt_tddft_input_visualization.F:131:59: 119 | if (.not.rtdb_put(rtdb,'rt_tddft:viz_tstart',mt_dbl,1,tstart)) | 2 ...... 131 | if (.not.rtdb_put(rtdb,'rt_tddft:viz_subgs',mt_log,1,lsubgs)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). rt_tddft_input_mocap.F:120:61: 103 | if (.not.rtdb_put(rtdb,'rt_tddft:mocap_maxval',mt_dbl,1,maxval)) | 2 ...... 120 | if (.not.rtdb_put(rtdb,'rt_tddft:mocap_print',mt_log,1,lprint)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). rt_tddft_input_spatialcap.F:227:60: 165 | if (.not. rtdb_put (rtdb, trim(tag),mt_dbl,1,rstart)) | 2 ...... 227 | if (.not.rtdb_put(rtdb,'rt_tddft:cap_active',mt_log,1,lactive)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). rt_tddft_input_spatialcap.F:235:58: 165 | if (.not. rtdb_put (rtdb, trim(tag),mt_dbl,1,rstart)) | 2 ...... 235 | if (.not.rtdb_put(rtdb,'rt_tddft:cap_qmin',mt_dbl,3,qmin)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) rt_tddft_input_spatialcap.F:239:58: 165 | if (.not. rtdb_put (rtdb, trim(tag),mt_dbl,1,rstart)) | 2 ...... 239 | if (.not.rtdb_put(rtdb,'rt_tddft:cap_qmax',mt_dbl,3,qmax)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) rt_tddft_input.F:136:22: 65 | $ mt_int,1,nfields)) | 2 ...... 136 | $ 1,use_dmat)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). rt_tddft_input.F:373:72: 373 | call errquit (pname//"invalid propagator: "//method) | 1 Warning: Missing actual argument for argument '_formal_6' at (1) rt_tddft_input.F:400:72: 400 | call errquit (pname//"BCH exp disabled"//method) | 1 Warning: Missing actual argument for argument '_formal_6' at (1) rt_tddft_input.F:404:72: 404 | $ "invalid exponentiation method: "//method) | 1 Warning: Missing actual argument for argument '_formal_6' at (1) rt_tddft_input_field.F:218:72: 218 | call rt_tddft_field_rtdb_get (rtdb, i, prev_field) | 1 Warning: Type mismatch in argument 'field' at (1); passed TYPE(rt_field_t) to TYPE(rt_field_t) rt_tddft_input_field.F:467:72: 467 | call rt_tddft_field_rtdb_put (rtdb, nfields, this_field) | 1 Warning: Type mismatch in argument 'field' at (1); passed TYPE(rt_field_t) to TYPE(rt_field_t) rt_tddft_input_excite.F:223:72: 223 | call rt_tddft_excite_rtdb_put (rtdb, nexcites, excite) | 1 Warning: Type mismatch in argument 'excite' at (1); passed TYPE(rt_excite_t) to TYPE(rt_excite_t) Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwdft.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwdft.a rt_tddft_input_put_defaults.o rt_tddft_input_field.o rt_tddft_input_print.o rt_tddft_input_excite.o rt_tddft_input_tolerances.o rt_tddft_input_visualization.o rt_tddft_input_mocap.o rt_tddft_input_spatialcap.o rt_tddft_input.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwdft.a Making all in init Compiling rt_tddft_init_coulcdfit.F... Compiling rt_tddft_init_zora.F... Compiling rt_tddft_init_dip_quad_ints.F... Compiling rt_tddft_init_fock2e.F... Compiling rt_tddft_init_geoms.F... Compiling rt_tddft_init_rtdb.F... Compiling rt_tddft_init_check_params.F... Compiling rt_tddft_init_overlap_canorg.F... Compiling rt_tddft_init_common.F... Compiling rt_tddft_clean.F... Compiling task_rt_tddft.F... rt_tddft_init_rtdb.F:38:22: 26 | $ mt_dbl, 1, params%dt)) call errquit (pname// | 2 ...... 38 | $ mt_int, 1, params%nchecks)) call errquit (pname// | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). rt_tddft_init_common.F:79:22: 66 | $ mt_dbl, 1, local_d_conv)) then | 2 ...... 79 | $ mt_log, 1, dft_converged)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). rt_tddft_init_check_params.F:41:72: 41 | call rt_tddft_init_check_fields (params) | 1 Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwdft.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwdft.a rt_tddft_init_coulcdfit.o rt_tddft_init_zora.o rt_tddft_init_dip_quad_ints.o rt_tddft_init_fock2e.o rt_tddft_init_geoms.o rt_tddft_init_rtdb.o rt_tddft_init_check_params.o rt_tddft_init_overlap_canorg.o rt_tddft_init_common.o rt_tddft_clean.o task_rt_tddft.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwdft.a Making all in canorg Compiling canorg_check.F... Compiling canorg_init.F... Compiling canorg_clean.F... Compiling canorg_trans.F... canorg_trans.F:108:72: 108 | call canorg_trans_zfock_ao2mo (params, g_zs_nm, g_a, g_b) | 1 Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) canorg_trans.F:110:72: 110 | call canorg_trans_zdens_ao2mo (params, g_zs_nm, g_a, g_b) | 1 Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) canorg_trans.F:127:72: 127 | call canorg_trans_zfock_mo2ao (params, g_zs_mn, g_a, g_b) | 1 Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) canorg_trans.F:129:72: 129 | call canorg_trans_zdens_mo2ao (params, g_zs_mn, g_a, g_b) | 1 Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwdft.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwdft.a canorg_check.o canorg_init.o canorg_clean.o canorg_trans.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwdft.a Making all in propagators Compiling exp_diag.F... Compiling exp_pseries.F... Compiling prop_euler.F... Compiling prop_magnus_exp_bch.F... Compiling prop_magnus_exp_bch_scaled.F... Compiling prop_magnus_ord2_interpol.F... Compiling prop_magnus_ord2_step.F... Compiling prop_rk4.F... exp_diag.F:66:72: 66 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_8' at (1) exp_pseries.F:81:72: 81 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_8' at (1) Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwdft.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwdft.a exp_diag.o exp_pseries.o prop_euler.o prop_magnus_exp_bch.o prop_magnus_exp_bch_scaled.o prop_magnus_ord2_interpol.o prop_magnus_ord2_step.o prop_rk4.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwdft.a Making all in closedshell Compiling zfock_cs_build.F... Compiling zfock_cs_core.F... Compiling zfock_cs_core_scalarzora.F... Compiling zfock_cs_coulcdfit.F... Compiling zfock_cs_coul_exchre.F... Compiling zfock_cs_coul.F... Compiling zfock_cs_dftxc.F... Compiling zfock_cs_exch.F... Compiling zfock_cs_exchim.F... Compiling rt_tddft_cs_init.F... Compiling rt_tddft_cs_confirm.F... Compiling rt_tddft_cs_checkpoint.F... Compiling rt_tddft_cs_restart.F... Compiling rt_tddft_cs_prop.F... Compiling rt_tddft_cs_tdfock.F... rt_tddft_cs_restart.F:54:67: 50 | if (.not.rtdb_put(params%rtdb,'rt_tddft:rest_it', mt_int, 1, it)) | 2 ...... 54 | if (.not.rtdb_put(params%rtdb,'rt_tddft:rest_tt', mt_dbl, 1, tt)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). rt_tddft_cs_restart.F:164:67: 161 | if (.not.rtdb_get (params%rtdb,"rt_tddft:rest_it",mt_int, 1, it)) | 2 ...... 164 | if (.not.rtdb_get (params%rtdb,"rt_tddft:rest_tt",mt_dbl, 1, tt)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwdft.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwdft.a zfock_cs_build.o zfock_cs_core.o zfock_cs_core_scalarzora.o zfock_cs_coulcdfit.o zfock_cs_coul_exchre.o zfock_cs_coul.o zfock_cs_dftxc.o zfock_cs_exch.o zfock_cs_exchim.o rt_tddft_cs_init.o rt_tddft_cs_confirm.o rt_tddft_cs_checkpoint.o rt_tddft_cs_restart.o rt_tddft_cs_prop.o rt_tddft_cs_tdfock.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwdft.a Making all in openshell Compiling zfock_os_build.F... Compiling zfock_os_core.F... Compiling zfock_os_core_scalarzora.F... Compiling zfock_os_coul.F... Compiling zfock_os_coulcdfit.F... Compiling zfock_os_exch.F... Compiling zfock_os_dftxc.F... Compiling rt_tddft_os_init.F... Compiling rt_tddft_os_confirm.F... Compiling rt_tddft_os_prop.F... Compiling rt_tddft_os_tdfock.F... Compiling rt_tddft_os_checkpoint.F... Compiling rt_tddft_os_print.F... Compiling rt_tddft_os_restart.F... rt_tddft_os_restart.F:56:67: 52 | if (.not.rtdb_put(params%rtdb,'rt_tddft:rest_it', mt_int, 1, it)) | 2 ...... 56 | if (.not.rtdb_put(params%rtdb,'rt_tddft:rest_tt', mt_dbl, 1, tt)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). rt_tddft_os_restart.F:191:67: 188 | if (.not.rtdb_get (params%rtdb,"rt_tddft:rest_it",mt_int, 1, it)) | 2 ...... 191 | if (.not.rtdb_get (params%rtdb,"rt_tddft:rest_tt",mt_dbl, 1, tt)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwdft.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwdft.a zfock_os_build.o zfock_os_core.o zfock_os_core_scalarzora.o zfock_os_coul.o zfock_os_coulcdfit.o zfock_os_exch.o zfock_os_dftxc.o rt_tddft_os_init.o rt_tddft_os_confirm.o rt_tddft_os_prop.o rt_tddft_os_tdfock.o rt_tddft_os_checkpoint.o rt_tddft_os_print.o rt_tddft_os_restart.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwdft.a Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwdft.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwdft.a rt_tddft.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwdft.a Making all in libxc Compiling nwchem_libxc_read.F... Compiling nwchem_libxc_util.F... nwchem_libxc_util.F:173:10: 149 | $ libxc_nfuncs)) | 2 ...... 173 | $ libxc_facts)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). nwchem_libxc_util.F:215:10: 191 | $ libxc_nfuncs)) | 2 ...... 215 | $ libxc_facts)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). Compiling nwchem_libxc_compute.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwdft.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwdft.a nwchem_libxc_read.o nwchem_libxc_util.o nwchem_libxc_compute.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwdft.a Making all in x2c Compiling calc_x2c_w_scalar.F... Compiling x2c_getw_scalar.F... Compiling x2c_getw_efg_scalar.F... Compiling x2c_getw_moment_scalar.F... Compiling calc_x2c_1e_scalar_ga.F... Compiling calc_x2c_efg_scalar.F... Compiling calc_x2c_moment_scalar.F... Compiling calc_x2c_wefg_scalar.F... Compiling calc_x2c_wmoment_scalar.F... Compiling calc_x2c_hfc_scalar.F... Compiling write_x2c_pc_dip.F... Compiling read_x2c_pc_dip.F... Compiling x2c_utils.F... Compiling x2c_scf.F... calc_x2c_1e_scalar_ga.F:688:13: 688 | info = ga_cholesky('L', g_m, -1) | 1 Warning: More actual than formal arguments in procedure call at (1) calc_x2c_efg_scalar.F:480:23: 176 | call ga_zero(g_efgint) | 2 ...... 480 | call ga_zero(g_P) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) calc_x2c_efg_scalar.F:510:12: 392 | & g_temp,clo,chi) | 2 ...... 510 | & g_P,clo,chi) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) calc_x2c_efg_scalar.F:522:12: 392 | & g_temp,clo,chi) | 2 ...... 522 | & g_P,clo,chi) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) calc_x2c_efg_scalar.F:546:13: 391 | & g_efg, blo,bhi, | 2 ...... 546 | & g_P,blo,bhi, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) calc_x2c_efg_scalar.F:576:29: 221 | if (.not. ga_destroy(g_temp)) call errquit | 2 ...... 576 | if (.not. ga_destroy(g_P)) call errquit | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) calc_x2c_hfc_scalar.F:227:72: 227 | & pname//': g_u2c inconsistency', UNKNOWN_ERR) | 1 Warning: Missing actual argument for argument '_formal_13' at (1) Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwdft.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwdft.a calc_x2c_w_scalar.o x2c_getw_scalar.o x2c_getw_efg_scalar.o x2c_getw_moment_scalar.o calc_x2c_1e_scalar_ga.o calc_x2c_efg_scalar.o calc_x2c_moment_scalar.o calc_x2c_wefg_scalar.o calc_x2c_wmoment_scalar.o calc_x2c_hfc_scalar.o write_x2c_pc_dip.o read_x2c_pc_dip.o x2c_utils.o x2c_scf.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwdft.a Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwdft.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwdft.a nwdft.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwdft.a Making libraries in rimp2 Compiling rimp2_v_e2.F... Compiling mk_1d_shdist.F... Compiling ga_by_shells.F... Compiling xf3ci_step12.F... Compiling xf3ci_step3.F... Compiling xform_3cints.F... Compiling occ_ranges.F... Compiling rimp2_xf.F... Compiling close_3ci.F... Compiling open_3ci.F... Compiling put_3cints.F... Compiling get_3cints.F... Compiling rimp2.F... Compiling dgecop.F... Compiling lnblnk.f... Compiling max_v_diag.F... Compiling rimp2_parm.F... Compiling rimp2_timers.F... Compiling pr_corr_map.F... Compiling prog_report.F... Compiling xf3ci_mem12.F... rimp2_parm.F:31:20: 23 | If ( .NOT. RTDB_Get( RTDB, 'mp2:aotol2e', MT_Dbl, 1, Thresh) ) | 2 ...... 31 | $ MT_Int, 1, MxTBatch) ) MxTBatch = -1 ! Determined by memory space | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). Compiling iamax.f... Compiling rimp2_e_mem.F... rimp2_v_e2.F:164:56: 161 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) | 2 ...... 164 | if (.not. rtdb_get(rtdb, 'mp2:fss', mt_dbl, 1, fss)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). rimp2.F:130:54: 126 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) | 2 ...... 130 | if (.not. rtdb_get(rtdb,'dft:e_conv',mt_dbl,1,threshscf)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). rimp2_e_mem.F:124:12: 59 | $ 'RIMP2_E_Mem: Unable to allocate minimal GA', 0, GA_ERR) | 2 ...... 124 | $ Mem_Avail, MA_ERR) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). Compiling rimp2_denom.F... Compiling sum_pairs.F... Compiling xf3ci_s12a.F... Compiling xf3ci_s12b.F... Compiling eval_3ci.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/librimp2.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/librimp2.a rimp2_v_e2.o mk_1d_shdist.o ga_by_shells.o xf3ci_step12.o xf3ci_step3.o xform_3cints.o occ_ranges.o rimp2_xf.o close_3ci.o open_3ci.o put_3cints.o get_3cints.o rimp2.o dgecop.o lnblnk.o max_v_diag.o rimp2_parm.o rimp2_timers.o pr_corr_map.o prog_report.o xf3ci_mem12.o iamax.o rimp2_e_mem.o rimp2_denom.o sum_pairs.o xf3ci_s12a.o xf3ci_s12b.o eval_3ci.o ar: creating /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/librimp2.a ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/librimp2.a Making libraries in stepper Compiling stpr_cheker.F... Compiling stpr_chkhess.F... Compiling stpr_clnstp.F... Compiling stpr_cneed.f... Compiling stpr_cross.f... Compiling stpr_driver.F... Compiling stpr_fndmde.F... Compiling stpr_formup.F... Compiling stpr_gmass.f... Compiling stpr_hesupd.F... Compiling stpr_hmass.f... Compiling stpr_inihes.F... Compiling stpr_face.F... Compiling stpr_locate.f... Compiling stpr_matout.f... Compiling stpr_mgeom.f... Compiling stpr_mkstep.F... Compiling stpr_mktri.f... Compiling stpr_output.F... Compiling stpr_place.F... Compiling stpr_pmat.f... Compiling stpr_prntpd.f... Compiling stpr_projec.f... Compiling stpr_putbck.f... Compiling stpr_readsq.F... Compiling stpr_save.F... Compiling stpr_setmass.f... Compiling stpr_stepper.f... Compiling stpr_stepcor.F... Compiling stpr_sumstc.F... Compiling stpr_tprntd.f... Compiling stpr_uprcase.f... Compiling stpr_wlkchk.F... Compiling stpr_wrtsq.F... Compiling stpr_walk.F... Compiling stpr_datestp.f... Compiling distang.F... Compiling stpr_gh_at.F... Compiling stpr_gen_aux.F... Compiling stpr_filenames.F... Compiling stepper_inp.F... stpr_face.F:13:61: 13 | if (.not.rtdb_get(rtdb,'stepper:select',MT_INT,(3*nat),selbuf)) | 1 ...... 484 | if (.not.rtdb_get(rtdb,'stepper:setmass:dbl',MT_DBL,nat,xmass)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). stpr_face.F:454:62: 437 | if (.not.rtdb_put(rtdb,'stepper:select',MT_INT,(3*nat),selbuf)) | 2 ...... 454 | if (.not.rtdb_put(rtdb,'stepper:setmass:dbl',MT_DBL,nat,xmass)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). stpr_walk.F:176:14: 95 | if (.not. rtdb_get(rtdb, 'task:energy', MT_DBL, 1, energy)) | 2 ...... 176 | $ okeepgeom)) okeepgeom = .false. | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). stpr_gh_at.F:244:72: 244 | & ('stpr_gen_hess_at: reference point energy+grad failed',7) | 1 Warning: Missing actual argument for argument '_formal_7' at (1) stpr_gh_at.F:371:26: 86 | & numerical_single)) then | 2 ...... 371 | & rank_hess,dbl_mb(k_gradm))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). Compiling stpr_partit.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libstepper.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libstepper.a stpr_cheker.o stpr_chkhess.o stpr_clnstp.o stpr_cneed.o stpr_cross.o stpr_driver.o stpr_fndmde.o stpr_formup.o stpr_gmass.o stpr_hesupd.o stpr_hmass.o stpr_inihes.o stpr_face.o stpr_locate.o stpr_matout.o stpr_mgeom.o stpr_mkstep.o stpr_mktri.o stpr_output.o stpr_place.o stpr_pmat.o stpr_prntpd.o stpr_projec.o stpr_putbck.o stpr_readsq.o stpr_save.o stpr_setmass.o stpr_stepcor.o stpr_stepper.o stpr_sumstc.o stpr_tprntd.o stpr_uprcase.o stpr_wlkchk.o stpr_wrtsq.o stpr_walk.o stpr_datestp.o distang.o stpr_gh_at.o stpr_gen_aux.o stpr_filenames.o stepper_inp.o stpr_partit.o ar: creating /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libstepper.a ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libstepper.a Making libraries in driver Compiling opt_drv.F... Compiling oniom.F... Compiling lbfgs.F... Compiling lbfgs-b.F... Compiling lbfgs-b_driver.F... Compiling lbfgs_driver.F... Compiling lbfgs_utils.F... Compiling socket_driver.F... lbfgs_driver.F:86:57: 71 | if(.not.rtdb_get(irtdb,'lbfgs:maxiter',mt_int,1,maxiter)) | 2 ...... 86 | if (.not. rtdb_get(irtdb,'task:energy', mt_dbl, 1, energy)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). socket_driver.F:150:42: 121 | call util_talker_read(sock,msg,12) | 2 ...... 150 | call util_talker_read(sock,unita,n1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/CHARACTER(*)). socket_driver.F:190:43: 143 | call util_talker_write(sock,statebuffer,12) | 2 ...... 190 | call util_talker_write(sock,energy,8) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/CHARACTER(*)). lbfgs-b_driver.F:126:58: 110 | if (.not. rtdb_get(irtdb,'onlystress',mt_log,1,onlystress)) | 2 ...... 126 | if (.not. rtdb_get(irtdb,'driver:gmax_tol',mt_dbl,1,tol(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). lbfgs-b_driver.F:578:72: 578 | + call errquit( pname//'Failed to deallocate memory') | 1 Warning: Missing actual argument for argument '_formal_12' at (1) lbfgs-b.F:4127:50: 4125 | do 30 j = 2, n | 2 4126 | temp = -b(j-1) 4127 | call yaxpy(n-j+1,temp,t(j,j-1),1,b(j),1) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) lbfgs-b.F:4128:17: 4125 | do 30 j = 2, n | 2 ...... 4128 | b(j) = b(j)/t(j,j) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) lbfgs-b.F:4128:24: 4125 | do 30 j = 2, n | 2 ...... 4128 | b(j) = b(j)/t(j,j) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) lbfgs-b.F:4128:31: 4125 | do 30 j = 2, n | 2 ...... 4128 | b(j) = b(j)/t(j,j) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) lbfgs-b.F:4166:17: 4165 | do 120 j = 2, n | 2 4166 | b(j) = b(j) - ydot(j-1,t(1,j),1,b(1),1) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) lbfgs-b.F:4166:24: 4165 | do 120 j = 2, n | 2 4166 | b(j) = b(j) - ydot(j-1,t(1,j),1,b(1),1) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) lbfgs-b.F:4166:42: 4165 | do 120 j = 2, n | 2 4166 | b(j) = b(j) - ydot(j-1,t(1,j),1,b(1),1) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) lbfgs-b.F:4167:17: 4165 | do 120 j = 2, n | 2 4166 | b(j) = b(j) - ydot(j-1,t(1,j),1,b(1),1) 4167 | b(j) = b(j)/t(j,j) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) lbfgs-b.F:4167:24: 4165 | do 120 j = 2, n | 2 4166 | b(j) = b(j) - ydot(j-1,t(1,j),1,b(1),1) 4167 | b(j) = b(j)/t(j,j) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) lbfgs-b.F:4167:31: 4165 | do 120 j = 2, n | 2 4166 | b(j) = b(j) - ydot(j-1,t(1,j),1,b(1),1) 4167 | b(j) = b(j)/t(j,j) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) oniom.F:186:11: 88 | $ usesymmol)) usesymmol=.false. | 2 ...... 186 | $ model_nat)) call errquit('oniom: model_nat?',0, RTDB_ERR) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). oniom.F:598:54: 120 | $ int_mb(k_actlist))) call errquit | 2 ...... 598 | if (.not. rtdb_put(rtdb,'oniom:energy',mt_dbl,1,energy)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). Compiling driver_input.F... driver_input.F:60:60: 39 | if (.not. rtdb_put(rtdb,'opt:driver',mt_log,1,.true.)) | 2 ...... 60 | if (.not. rtdb_put(rtdb,'driver:gmax_tol',mt_dbl,1,gmax_tol)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). opt_drv.F:3480:23: 3479 | call ga_brdcst(1,ds, ma_sizeof(mt_dbl,nvar,mt_byte),0) | 2 3480 | call ga_brdcst(2,alpha, ma_sizeof(mt_dbl,1,mt_byte),0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) opt_drv.F:1968:23: 1968 | call ga_brdcst(2,alpha, ma_sizeof(mt_dbl,1,mt_byte),0) | 1 ...... 3479 | call ga_brdcst(1,ds, ma_sizeof(mt_dbl,nvar,mt_byte),0) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) opt_drv.F:2850:50: 2497 | if (.not. rtdb_get(rtdb, 'task:energy', mt_dbl, 1, aenergy)) | 2 ...... 2850 | if (.not.rtdb_get(rtdb,'task:QMMM',mt_log,1,task_qmmm)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). opt_drv.F:3714:11: 2497 | if (.not. rtdb_get(rtdb, 'task:energy', mt_dbl, 1, aenergy)) | 2 ...... 3714 | $ gx)) call errquit('driver: could not get gradient',0,0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) opt_drv.F:956:26: 956 | 20 call ga_brdcst(323, old_hessian, ma_sizeof(mt_log,1,mt_byte), 0) | 1 ...... 3479 | call ga_brdcst(1,ds, ma_sizeof(mt_dbl,nvar,mt_byte),0) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libdriver.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libdriver.a opt_drv.o oniom.o lbfgs.o lbfgs-b.o lbfgs-b_driver.o lbfgs_driver.o lbfgs_utils.o socket_driver.o driver_input.o ar: creating /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libdriver.a ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libdriver.a Making libraries in optim Making all in deloc Compiling deloc_driver.F... Compiling deloc.F... Compiling deloc_utils.F... deloc_driver.F:140:57: 105 | if(.not.rtdb_get(irtdb,'driver:nptopt',mt_int,1,maxiter)) | 2 ...... 140 | if (.not. rtdb_get(irtdb,'task:energy', mt_dbl, 1, energy)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/liboptim.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/liboptim.a deloc_driver.o deloc.o deloc_utils.o ar: creating /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/liboptim.a ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/liboptim.a Making all in mepgs Compiling mepgs_drv.F... Compiling mepgs_input.F... mepgs_input.F:57:58: 38 | if (.not. rtdb_put(rtdb,'mepgs:evib',mt_dbl,1,evib)) | 2 ...... 57 | if (.not. rtdb_put(rtdb,'mepgs:nircopt',mt_int,1,nircopt)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). mepgs_drv.F:2728:11: 1092 | if (.not. rtdb_get(rtdb,'task:energy', mt_dbl, 1, energy)) | 2 ...... 2728 | $ gx)) call errquit('gsopt: could not get gradient',0,0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) mepgs_drv.F:2334:50: 1092 | if (.not. rtdb_get(rtdb,'task:energy', mt_dbl, 1, energy)) | 2 ...... 2334 | if (.not.rtdb_get(rtdb,'task:QMMM',mt_log,1,task_qmmm)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). mepgs_drv.F:3007:23: 3006 | call ga_brdcst(1,ds,8*nvar,0) | 2 3007 | call ga_brdcst(2,alpha,8,0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) mepgs_drv.F:1702:26: 1702 | 40 call ga_brdcst(323, old_hessian, ma_sizeof(mt_log,1,mt_byte), 0) | 1 ...... 3006 | call ga_brdcst(1,ds,8*nvar,0) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). mepgs_drv.F:453:58: 453 | $ call errquit('mepgs_energy_step: coordinates?', string, | 1 ...... 1019 | & call errquit('hnd_opt: geom_create?', 911, GEOM_ERR) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (CHARACTER(*)/INTEGER(4)). mepgs_drv.F:3287:58: 3219 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) | 2 ...... 3287 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/liboptim.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/liboptim.a mepgs_drv.o mepgs_input.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/liboptim.a Making all in tropt Compiling tropt_drv.F... Compiling tropt_input.F... tropt_input.F:48:59: 21 | if (.not. rtdb_put(rtdb,'opt:tropt',mt_log,1,.true.)) | 2 ...... 48 | if (.not. rtdb_put(rtdb,'tropt:gmax_tol',mt_dbl,1,gmax_tol)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). tropt_drv.F:2288:11: 1868 | if (.not.rtdb_get(rtdb,'task:QMMM',mt_log,1,task_qmmm)) | 2 ...... 2288 | $ gx)) call errquit('tropt: could not get gradient',0,0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). tropt_drv.F:2812:23: 2811 | call ga_brdcst(1,ds,8*nvar,0) | 2 2812 | call ga_brdcst(2,alpha,8,0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tropt_drv.F:1757:26: 1757 | call ga_brdcst(1001,tropt_converged,ma_sizeof(mt_log,1,mt_byte),0) | 1 ...... 2811 | call ga_brdcst(1,ds,8*nvar,0) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/liboptim.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/liboptim.a tropt_drv.o tropt_input.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/liboptim.a Making all in neb Compiling neb_input.F... Compiling neb_drv.F... Compiling neb_utils.F... Compiling bead_list.F... neb_drv.F:96:50: 81 | if (.not. rtdb_get(rtdb,'neb:gmax',mt_dbl,1,nebgmax)) | 2 ...... 96 | if (.not.rtdb_get(rtdb,'neb:steps',mt_int,1,nebsteps)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). neb_drv.F:986:54: 781 | if (.not.rtdb_put(rtdb,'neb:print_count',mt_int,1,print_count)) | 2 ...... 986 | if (.not.rtdb_put(rtdb,'bead_list:new',mt_log,1,.false.)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). neb_input.F:82:55: 57 | if (.not. rtdb_put(rtdb,'neb:algorithm',mt_int,1,nbeads)) | 2 ...... 82 | if (.not. rtdb_put(rtdb,'neb:stepsize',mt_dbl,1,timestep)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). neb_utils.F:863:54: 809 | if (.not. rtdb_get(rtdb,'neb:pathguess',mt_int,1,pathguess)) | 2 ...... 863 | if (.not.rtdb_get(rtdb,'neb:hasmiddle',mt_log,1,hasmiddle)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). bead_list.F:1449:59: 301 | value = rtdb_get(bead_rtdb,rtdb_name,mt_int,1,size) | 2 ...... 1449 | if (.not.rtdb_get(bead_rtdb,'includestress',mt_log,1,ostress)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). bead_list.F:472:54: 467 | if(.not.rtdb_put(bead_rtdb,"scf:converged",mt_log,1,.false.)) | 2 ...... 472 | if(.not.rtdb_put(bead_rtdb,"neb:ibead",mt_int,1,i)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). neb_drv.F:785:72: 785 | emid0 = emid | ^ Warning: 'emid' is used uninitialized [-Wuninitialized] neb_drv.F:39:54: 39 | real*8 Gmax,Grms,Xmax,Xrms,dE,path_energy0,emid,emax,emin,trust | ^ note: 'emid' declared here neb_drv.F:786:72: 786 | emin0 = emin | ^ Warning: 'emin' is used uninitialized [-Wuninitialized] neb_drv.F:39:64: 39 | real*8 Gmax,Grms,Xmax,Xrms,dE,path_energy0,emid,emax,emin,trust | ^ note: 'emin' declared here neb_drv.F:787:72: 787 | emax0 = emax | ^ Warning: 'emax' is used uninitialized [-Wuninitialized] neb_drv.F:39:59: 39 | real*8 Gmax,Grms,Xmax,Xrms,dE,path_energy0,emid,emax,emin,trust | ^ note: 'emax' declared here Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/liboptim.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/liboptim.a neb_input.o neb_drv.o neb_utils.o bead_list.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/liboptim.a Making all in string Compiling string.F... Compiling string_input.F... string_input.F:70:14: 46 | if (.not. rtdb_put(rtdb,'string:tol',mt_dbl,1,tol)) | 2 ...... 70 | $ nbeads)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). string.F:479:58: 475 | if (.not. rtdb_get(rtdb, 'string:linopt', mt_log,1,linopt)) | 2 ...... 479 | if (.not. rtdb_get(rtdb,'string:pathguess',mt_int,1,pathguess)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). string.F:1788:33: 598 | call ycopy(ng,coords,1,coords_old,1) | 2 ...... 1788 | call ycopy(3*natoms*nbeads,0.0d0,0,dVdx,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) string.F:1821:59: 845 | > mt_int,1,print_count)) | 2 ...... 1821 | if(.not.rtdb_put(rtdb,"scf:converged",mt_log,1,.false.)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/liboptim.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/liboptim.a string.o string_input.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/liboptim.a Making libraries in cphf Compiling cphf.F... Compiling cphf_poliz.F... Compiling cphf_solve.F... Compiling cphf_solve2.F... Compiling cphf_solve3.F... Compiling cphf_solve4.F... cphf_poliz.F:133:52: 119 | if(.not.rtdb_get(rtdb,'scf:nalpha',mt_int,1,noa)) | 2 ...... 133 | if (.not. rtdb_get(rtdb,'dft:noc',mt_int,2,noc)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cphf_solve.F:156:11: 152 | $ lshift)) lshift=0.0d0 | 2 ...... 156 | $ max_precond_iter)) max_precond_iter = 100 | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). cphf_solve.F:198:61: 195 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) | 2 ...... 198 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 1)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). cphf_solve4.F:153:11: 151 | $ precond_tol)) precond_tol=1d-4 | 2 152 | if (.not. rtdb_get(rtdb, 'cphf:maxiter', mt_int, 1, 153 | $ max_precond_iter)) max_precond_iter = 100 | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). cphf_solve4.F:206:61: 203 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) | 2 ...... 206 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 1)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). cphf_solve2.F:166:11: 159 | $ lshift)) lshift=0.0 | 2 ...... 166 | $ maxiter)) maxiter = 50 | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). cphf_solve2.F:238:61: 235 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) | 2 ...... 238 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 1)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). cphf_solve3.F:227:11: 129 | if (.not. rtdb_get(rtdb, 'cphf:ncomp', mt_int, 1, ncomp)) call | 2 ...... 227 | $ precond_tol)) precond_tol=1d-4 | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). cphf_solve3.F:342:61: 339 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) | 2 ...... 342 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 1)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libcphf.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libcphf.a cphf.o cphf_poliz.o cphf_solve.o cphf_solve2.o cphf_solve3.o cphf_solve4.o ar: creating /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libcphf.a ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libcphf.a Making libraries in ccsd Compiling ccden_driver.F... Compiling ccden_interm2.F... Compiling ccden_1pdm.F... Compiling ccsd_driver.F... Compiling ccsd_sortmo.F... Compiling geaxpy.F... Compiling ccden_2pdma.F... Compiling ccden_2pdmb.F... Compiling ccsd_mktau_ga.F... Compiling aoccsd2.F... Compiling ccden_interm4.F... Compiling ccsd_itm.F... Compiling ccsd_itm_omp.F... Compiling ccsd_pampt2.F... Compiling ccsd_t2pm.F... Compiling ccsd_pampt3.F... Compiling ccsd_idx1.F... Compiling ccsd_idx2.F... Compiling ccsd_idx34.F... Compiling ccsd_trpdrv.F... Compiling ccsd_tengy.F... Compiling ccsd_trpdrv_nb.F... Compiling ccsd_trpdrv_omp.F... Compiling ccsd_trpdrv_omp_mixprec.F... ccsd_driver.F:357:57: 88 | if (.not. rtdb_get(rtdb, 'scf:nclosed', MT_INT, 1, nocc)) | 2 ...... 357 | If ( .NOT. RTDB_Get(RTDB, 'scf:energy', MT_Dbl, 1, RefEner) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). ccsd_driver.F:384:20: 132 | $ occ_frozen)) | 2 ...... 384 | $ MT_Dbl, 1, EMP2) ) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). Compiling moints_trp.F... Compiling ccsd.F... Compiling ccsd_aux.F... aoccsd2.F:319:11: 316 | if (.not.rtdb_get(rtdb,'ccsd:use_ccsd_omp',mt_log,1,use_ccsd_omp)) | 2 ...... 319 | A ccsd_omp_threads)) ccsd_omp_threads=0 | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). Compiling ccsd_get_param.F... ccsd_t2pm.F:436:38: 399 | if (eaf_read(sxy_hl,faddr,icount,intsize*2).ne.0) | 2 ...... 436 | if (eaf_read(sxy_hl,faddr,ival,intsize).ne.0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) ccsd_t2pm.F:448:38: 399 | if (eaf_read(sxy_hl,faddr,icount,intsize*2).ne.0) | 2 ...... 448 | if (eaf_read(sxy_hl,faddr,eri1,blocksize).ne.0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). ccsd_t2pm.F:596:48: 504 | if (eaf_write(sxy_hl,faddr,icount,intsize*2).ne.0) | 2 ...... 596 | if (eaf_write(sxy_hl,faddr,eri1,blocksize).ne.0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). Compiling ccsd_iterdrv2.F... ccsd_get_param.F:21:22: 19 | if (.not. rtdb_get(Rtdb, 'ccsd:ccd', mt_log, 1, occd))occd=.false. | 2 20 | if (.not. rtdb_get(rtdb, 'ccsd:maxiter', 21 | $ MT_INT, 1, maxit)) maxit = 20 | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). Compiling ccsd_mktask.F... Compiling ccsd_mkt2.F... Compiling ccsd_pdiis.F... Compiling ccsd_trpmo.F... Compiling ccsd_rdtrpo.F... Compiling qstat.F... moints_trp.F:136:72: 136 | $ ('moints: cannot get geometry', 0, GEOM_ERR) | 1 Warning: More actual than formal arguments in procedure call at (1) moints_trp.F:141:72: 141 | $ call errquit('moints_trp: cannot get basis info',0,BASIS_ERR) | 1 Warning: More actual than formal arguments in procedure call at (1) moints_trp.F:159:72: 159 | $ call errquit('moints_trp: no memory for syms?',0, MA_ERR) | 1 Warning: More actual than formal arguments in procedure call at (1) moints_trp.F:162:72: 162 | $ call errquit('moints_trp: cannot ga_create tmp',0, GA_ERR) | 1 Warning: More actual than formal arguments in procedure call at (1) moints_trp.F:169:72: 169 | $ call errquit('cannot destroy tmp',0, GA_ERR) | 1 Warning: More actual than formal arguments in procedure call at (1) moints_trp.F:172:72: 172 | & UNKNOWN_ERR) | 1 Warning: More actual than formal arguments in procedure call at (1) moints_trp.F:206:72: 206 | & MA_ERR) | 1 Warning: More actual than formal arguments in procedure call at (1) moints_trp.F:232:72: 232 | & MA_ERR) | 1 Warning: More actual than formal arguments in procedure call at (1) moints_trp.F:272:72: 272 | $ call errquit('moints_trp: push ssbb',n_ssbb,MA_ERR) | 1 Warning: More actual than formal arguments in procedure call at (1) moints_trp.F:293:72: 293 | $ call errquit('moints_trp: push buf',max2e,MA_ERR) | 1 Warning: More actual than formal arguments in procedure call at (1) moints_trp.F:296:72: 296 | $ call errquit('moints_trp: push scr',mem2,MA_ERR) | 1 Warning: More actual than formal arguments in procedure call at (1) moints_trp.F:309:72: 309 | $ call errquit('moints_trp: pop iscr',l_iscr,MA_ERR) | 1 Warning: More actual than formal arguments in procedure call at (1) moints_trp.F:311:72: 311 | $ call errquit('moints_trp: pop eri',l_eri,MA_ERR) | 1 Warning: More actual than formal arguments in procedure call at (1) moints_trp.F:315:72: 315 | $ call errquit('moints_trp: push hlp',n_hlp,MA_ERR) | 1 Warning: More actual than formal arguments in procedure call at (1) moints_trp.F:322:72: 322 | $ MA_ERR) | 1 Warning: More actual than formal arguments in procedure call at (1) moints_trp.F:337:72: 337 | $ MA_ERR) | 1 Warning: More actual than formal arguments in procedure call at (1) moints_trp.F:349:72: 349 | $ call errquit('moints_trp: pop hlp',l_hlp,MA_ERR) | 1 Warning: More actual than formal arguments in procedure call at (1) moints_trp.F:355:72: 355 | $ call errquit('moints_trp: pop ssbb',l_ssbb,MA_ERR) | 1 Warning: More actual than formal arguments in procedure call at (1) moints_trp.F:359:72: 359 | $ call errquit('moints_trp: push hlp',n_hlp,MA_ERR) | 1 Warning: More actual than formal arguments in procedure call at (1) moints_trp.F:365:72: 365 | $ call errquit('moints_trp: push hlp2',n_hlp2,MA_ERR) | 1 Warning: More actual than formal arguments in procedure call at (1) moints_trp.F:377:72: 377 | $ call errquit('moints_trp: pop hlp2',l_hlp2,MA_ERR) | 1 Warning: More actual than formal arguments in procedure call at (1) moints_trp.F:384:72: 384 | $ call errquit('moints_trp: push hlp3',n_hlp3,MA_ERR) | 1 Warning: More actual than formal arguments in procedure call at (1) moints_trp.F:393:72: 393 | $ call errquit('moints_trp: pop hlp3',l_hlp3,MA_ERR) | 1 Warning: More actual than formal arguments in procedure call at (1) moints_trp.F:410:72: 410 | $ call errquit('moints_trp: pop hlp',l_hlp,MA_ERR) | 1 Warning: More actual than formal arguments in procedure call at (1) moints_trp.F:422:72: 422 | $ call errquit('moints_trp: failed to pop', l_shmap, MA_ERR) | 1 Warning: More actual than formal arguments in procedure call at (1) moints_trp.F:450:72: 450 | $ call errquit('moints_trp: pop hlp', l_hlp, MA_ERR) | 1 Warning: More actual than formal arguments in procedure call at (1) moints_trp.F:453:72: 453 | $ call errquit('moints_trp: pop sym',0, MA_ERR) | 1 Warning: More actual than formal arguments in procedure call at (1) ccsd_iterdrv2.F:173:60: 111 | if (.not. rtdb_get(rtdb, 'ccsd:usedisk', mt_log, 1, use_disk)) | 2 ...... 173 | if(.not.rtdb_get(rtdb, 'ccsd:corlenerg',MT_DBL, 1, eccsd)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). ccsd_iterdrv2.F:243:60: 239 | if(.not.rtdb_put(rtdb, 'ccsd:corlenerg',MT_DBL, 1, eccsd)) | 2 ...... 243 | if(.not.rtdb_put(rtdb, 'ccsd:converged',MT_LOG, 1, oconverged)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). Compiling cputime.F... Compiling rddcom.F... Compiling ccsd_input.F... Compiling ccsd_graddrv.F... qstat.F:182:34: 179 | call ga_dgop(msg_qstat_3,nrout,1,'min') | 2 ...... 182 | call ga_dgop(msg_qstat_1,tcp_min,1,'min') | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). Compiling ccsd_zvecs.F... ccsd_input.F:71:57: 63 | if (.not. rtdb_put(rtdb, 'ccsd:maxiter', mt_int, 1, maxit)) | 2 ...... 71 | if (.not. rtdb_put(rtdb, 'ccsd:thresh', mt_dbl, 1, convi)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). ccsd_input.F:106:9: 63 | if (.not. rtdb_put(rtdb, 'ccsd:maxiter', mt_int, 1, maxit)) | 2 ...... 106 | $ IList)) Call ErrQuit('ccsd: rtdb_put failed', 0, RTDB_ERR) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) ccsd_input.F:114:9: 63 | if (.not. rtdb_put(rtdb, 'ccsd:maxiter', mt_int, 1, maxit)) | 2 ...... 114 | $ IList) ) Call ErrQuit('ccsd: rtdb_put failed', 0, RTDB_ERR) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) ccsd_input.F:122:9: 63 | if (.not. rtdb_put(rtdb, 'ccsd:maxiter', mt_int, 1, maxit)) | 2 ...... 122 | $ IList) ) Call ErrQuit('ccsd: rtdb_put failed', 0, RTDB_ERR) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) ccsd_input.F:130:9: 63 | if (.not. rtdb_put(rtdb, 'ccsd:maxiter', mt_int, 1, maxit)) | 2 ...... 130 | $ IList) ) Call ErrQuit('ccsd: rtdb_put failed', 0, RTDB_ERR) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) ccsd_input.F:138:9: 63 | if (.not. rtdb_put(rtdb, 'ccsd:maxiter', mt_int, 1, maxit)) | 2 ...... 138 | $ IList) ) Call ErrQuit('ccsd: rtdb_put failed', 0, RTDB_ERR) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) ccsd_input.F:146:9: 63 | if (.not. rtdb_put(rtdb, 'ccsd:maxiter', mt_int, 1, maxit)) | 2 ...... 146 | $ IList) ) Call ErrQuit('ccsd: rtdb_put failed', 0, RTDB_ERR) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) ccsd_input.F:154:9: 63 | if (.not. rtdb_put(rtdb, 'ccsd:maxiter', mt_int, 1, maxit)) | 2 ...... 154 | $ IList) ) Call ErrQuit('ccsd: rtdb_put failed', 0, RTDB_ERR) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling ccsd_pzamp.F... Compiling ccsd_zsig1.F... Compiling ccsd_zsig2.F... Compiling ccsd_z2pm.F... Compiling ccsd_tzinta.F... Compiling ccsd_tzintb.F... Compiling ccsd_mem.F... Compiling ccsd_pstat.F... Compiling convert_single_double.F... Compiling ccsd_aosig.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libccsd.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libccsd.a ccden_driver.o ccden_interm2.o ccden_1pdm.o ccsd_driver.o ccsd_sortmo.o geaxpy.o ccden_2pdma.o ccden_2pdmb.o ccsd_mktau_ga.o ccden_interm4.o aoccsd2.o ccsd_itm.o ccsd_itm_omp.o ccsd_t2pm.o ccsd_pampt2.o ccsd_pampt3.o ccsd_idx1.o ccsd_idx2.o ccsd_idx34.o ccsd_tengy.o ccsd_trpdrv.o ccsd_trpdrv_nb.o ccsd_trpdrv_omp.o ccsd_trpdrv_omp_mixprec.o moints_trp.o ccsd.o ccsd_aux.o ccsd_get_param.o ccsd_iterdrv2.o ccsd_mktask.o ccsd_mkt2.o ccsd_pdiis.o ccsd_trpmo.o ccsd_rdtrpo.o qstat.o cputime.o rddcom.o ccsd_input.o ccsd_graddrv.o ccsd_zvecs.o ccsd_pzamp.o ccsd_zsig1.o ccsd_zsig2.o ccsd_z2pm.o ccsd_tzinta.o ccsd_tzintb.o ccsd_mem.o ccsd_pstat.o convert_single_double.o ccsd_aosig.o ar: creating /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libccsd.a ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libccsd.a Making libraries in vib Compiling vib_bcalc.F... Compiling vib_bend.F... Compiling vib_bstr.F... Compiling vib_cebdab.F... Compiling vib_chkhess.F... Compiling vib_clean.F... Compiling vib_cross.F... Compiling vib_dsquar.F... Compiling vib_dtrngl.F... Compiling vib_eckart.F... Compiling vib_gtors.F... Compiling vib_hmass.F... Compiling vib_nmass.F... Compiling vib_libe.F... Compiling vib_prdata.F... Compiling vib_prntpd.F... Compiling vib_rdinp.F... Compiling vib_setup.F... Compiling vib_tors.F... Compiling vib_transp.F... Compiling vib_vib.F... Compiling vib_wmatrix.F... Compiling vib_wrtfreq.F... Compiling vib_zmatin.F... Compiling vib_intense.F... Compiling vib_istep.F... Compiling vib_thermo.F... Compiling vib_phonon.F... Compiling vib_zone_input.F... Compiling vib_input.F... vib_input.F:70:51: 61 | if (.not.rtdb_put(rtdb,'vib:animate',mt_log,1,.true.)) | 2 ...... 70 | & 'vib:animate:step_size',mt_dbl,1,animate_step)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). vib_rdinp.F:95:44: 61 | if (rtdb_get(rtdb,'vib:project',MT_LOG,1,dum_log)) then | 2 ...... 95 | & (rtdb,'vib:remass:count',mt_int,1,num_new_masses)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). vib_zone_input.F:138:26: 130 | if (.not. rtdb_put(rtdb,rtdb_name,mt_int,1,num_kvectors)) | 2 ...... 138 | > dbl_mb(kvs(1)))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). vib_istep.F:252:33: 248 | & mt_dbl,1,step_size)) then | 2 ...... 252 | & mt_log,1,overwrite_files)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). vib_wrtfreq.F:199:50: 194 | if (.not.rtdb_put(rtdb,'vib:linear',mt_log,1,.true.)) | 2 ...... 199 | if(.not. rtdb_put(rtdb,'vib:zpe',MT_DBL,1,ezero)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). vib_phonon.F:1127:30: 1125 | call yscal(2*nion3*nion3,1.0d6,dmat,1) | 2 1126 | call jheev('N','U',nion3,dmat,nion3,wp,work,lwork,rwork,ierr) 1127 | call yscal(nion3,1.0d-6,wp,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). vib_phonon.F:53:52: 53 | if (.not.rtdb_get(rtdb,'vib:animate',mt_log,1,animate)) | 1 ...... 584 | if(.not. rtdb_get(rtdb,'vib:scalefreq',MT_DBL,1,scalefreq)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). vib_phonon.F:156:72: 156 | > hess,dbl_mb(hessadjust(1))) | 1 Warning: Type mismatch in argument 'w1' at (1); passed COMPLEX(8) to REAL(8) Compiling vib_callg.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libvib.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libvib.a vib_bcalc.o vib_bend.o vib_bstr.o vib_cebdab.o vib_chkhess.o vib_clean.o vib_cross.o vib_dsquar.o vib_dtrngl.o vib_eckart.o vib_gtors.o vib_hmass.o vib_libe.o vib_nmass.o vib_prdata.o vib_prntpd.o vib_rdinp.o vib_setup.o vib_tors.o vib_transp.o vib_vib.o vib_wmatrix.o vib_wrtfreq.o vib_zmatin.o vib_intense.o vib_istep.o vib_thermo.o vib_phonon.o vib_zone_input.o vib_input.o vib_callg.o ar: creating /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libvib.a ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libvib.a Making libraries in mcscf Compiling mcscf.F... Compiling mcscf_b.F... Compiling mcscf_aux.F... Compiling mcscf_ci.F... Compiling mcscf_etr.F... Compiling mcscf_fcore.F... Compiling mcscf_fock.F... Compiling mcscf_hdiag.F... Compiling mcscf_ohv.F... Compiling mcscf_ohv1e.F... Compiling mcscf_ohv2e.F... Compiling mcscf_ohvao.F... Compiling mcscf_ohvmo.F... Compiling mcscf_orb.F... Compiling mcscf_prcnd.F... Compiling mcscf_debug.F... Compiling mcscf_input.F... Making all in detci mcscf_input.F:75:59: 67 | if (.not. rtdb_put(rtdb, 'mcscf:thresh', mt_dbl, 1, conv)) | 2 ...... 75 | if (.not. rtdb_put(rtdb, 'mcscf:maxiter', mt_int, 1, maxiter)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). mcscf_ci.F:158:59: 81 | if (.not.rtdb_get(rtdb,'mcscf:cimaxiter',MT_INT,1,maxiter)) | 2 ...... 158 | if (rtdb_get(rtdb,'mcscf:guess',MT_INT,(nela+nelb),itmp)) then | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) mcscf.F:843:52: 843 | if (.not. rtdb_get(rtdb, 'charge', MT_DBL, 1, charge)) | 1 ...... 891 | if (.not.rtdb_get(rtdb,'mcscf:prof',MT_LOG,1,omcscfprof)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). mcscf.F:863:60: 863 | if (.not. rtdb_put(rtdb, 'mcscf:nclosed', mt_int, 1, nclosed)) | 1 ...... 902 | if (.not.rtdb_put(rtdb,'scf:pstat',MT_LOG,1,.true.)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). mcscf_b.F:222:52: 202 | call ga_put(g_dens, i, i, i, i, 2.d0, 1 ) | 2 ...... 222 | $ call ga_put(g_dens, aoff, aend, aoff, aend, dm1, nact ) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) mcscf_b.F:97:51: 97 | $ call ga_put(g_tmp, aoff, aend, aoff, aend, dm1, nact ) | 1 ...... 202 | call ga_put(g_dens, i, i, i, i, 2.d0, 1 ) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) mcscf_orb.F:112:60: 104 | if (.not. rtdb_get(rtdb,'mcscf:tol2e',MT_DBL,1,tol2e)) then | 2 ...... 112 | if (.not. rtdb_get(rtdb,'mcscf:hessiantype',MT_INT,1,pflg)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). mcscf_fock.F:576:40: 574 | $ nclosed+1,nclosed+nact,nclosed+1,nclosed+nact, dm1, nact) | 2 575 | do p = 1, nclosed 576 | call ga_put(g_gfock,p,p,p,p,2.0d0,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) mcscf_aux.F:337:58: 335 | if (.not. rtdb_get(rtdb, 'mcscf:tol2e', MT_DBL, 1, tol2e)) | 2 336 | $ tol2e = 1d-9 337 | if (.not.rtdb_get(rtdb, 'mcscf:skeleton',MT_LOG, 1, oskel)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). mcscf_aux.F:985:51: 199 | $ call ga_put(g_dm1,1,nact,1,nact,dm1,nact) | 2 ...... 985 | if (oscreen) call ga_put(g_v,ii,ii,1,1,zero,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) mcscf_aux.F:998:51: 199 | $ call ga_put(g_dm1,1,nact,1,nact,dm1,nact) | 2 ...... 998 | if (oscreen) call ga_put(g_v,ii,ii,1,1,zero,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) mcscf_aux.F:1010:51: 199 | $ call ga_put(g_dm1,1,nact,1,nact,dm1,nact) | 2 ...... 1010 | if (oscreen) call ga_put(g_v,ii,ii,1,1,zero,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) mcscf_aux.F:1468:32: 199 | $ call ga_put(g_dm1,1,nact,1,nact,dm1,nact) | 2 ...... 1468 | call ga_put(g_u,i,i,i,i,1.d0,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) mcscf_aux.F:1473:36: 199 | $ call ga_put(g_dm1,1,nact,1,nact,dm1,nact) | 2 ...... 1473 | call ga_put(g_u,ii,ii,ii,ii,xx,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) mcscf_aux.F:1474:36: 199 | $ call ga_put(g_dm1,1,nact,1,nact,dm1,nact) | 2 ...... 1474 | call ga_put(g_u,jj,jj,jj,jj,xx,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) mcscf_aux.F:1476:36: 199 | $ call ga_put(g_dm1,1,nact,1,nact,dm1,nact) | 2 ...... 1476 | call ga_put(g_u,ii,ii,jj,jj,xx,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) mcscf_aux.F:1477:36: 199 | $ call ga_put(g_dm1,1,nact,1,nact,dm1,nact) | 2 ...... 1477 | call ga_put(g_u,jj,jj,ii,ii,-xx,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling detci_aux.F... Compiling detci_intf.F... detci_intf.F:919:22: 373 | call ga_dgop(msg_detci_maxsync, detci_absync_etime, | 2 ...... 919 | call ga_dgop(1, twopdm, nn*nn, '+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling detci_dens.F... Compiling detci_diag.F... Compiling detci_sigma.F... Compiling detci_spin.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libmcscf.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libmcscf.a detci_aux.o detci_intf.o detci_dens.o detci_diag.o detci_sigma.o detci_spin.o ar: creating /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libmcscf.a ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libmcscf.a Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libmcscf.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libmcscf.a mcscf.o mcscf_b.o mcscf_aux.o mcscf_ci.o mcscf_etr.o mcscf_fcore.o mcscf_fock.o mcscf_hdiag.o mcscf_ohv.o mcscf_ohv1e.o mcscf_ohv2e.o mcscf_ohvao.o mcscf_ohvmo.o mcscf_orb.o mcscf_prcnd.o mcscf_debug.o mcscf_input.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libmcscf.a Making libraries in prepar Compiling prepar.F... Compiling pre_admin.F... Compiling pre_align.F... Compiling pre_ang.F... Compiling pre_atmscn.F... Compiling pre_atnam.F... Compiling pre_atnum.F... Compiling pre_atom_index.F... Compiling pre_atrad.F... Compiling pre_atype.F... Compiling pre_bnd.F... Compiling pre_base.F... Compiling pre_bonds.F... Compiling pre_boxsiz.F... Compiling pre_center.F... Compiling pre_charge.F... Compiling pre_check.F... Compiling pre_collaps.F... Compiling pre_crop.F... Compiling pre_dih.F... Compiling pre_dihimp.F... Compiling pre_dihsel.F... Compiling pre_dimens.F... Compiling pre_disres.F... Compiling pre_dummy.F... Compiling pre_equiv.F... Compiling pre_excl.F... Compiling pre_ffield.F... Compiling pre_fix.F... pre_charge.F:190:51: 131 | if(.not.rtdb_put(irtdb,'charge',mt_dbl,1,charge)) | 2 ...... 190 | if(.not.rtdb_put(irtdb,'esp:newgrd',mt_int,1,newgrd)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). Compiling pre_frgsiz.F... Compiling pre_frgrd.F... Compiling pre_gensgm.F... Compiling pre_his.F... Compiling pre_hnames.F... Compiling pre_hybrid.F... Compiling pre_imp.F... Compiling pre_input.F... Compiling pre_links.F... Compiling pre_master.F... Compiling pre_merge.F... Compiling pre_misfit.F... Compiling pre_mkfrg.F... Compiling pre_mklist.F... Compiling pre_mknoe.F... pre_links.F:251:9: 251 | if(pre_protein(cseq(1,i))) goto 14 | 1 Warning: Missing actual argument for argument '_formal_15' at (1) Compiling pre_mkrst.F... Compiling pre_mkseq.F... pre_input.F:1239:72: 1239 | if(.not.inp_i(icolgrp)) call md_abort('pre_input collapse_group') | 1 Warning: Missing actual argument for argument '_formal_5' at (1) pre_input.F:1240:72: 1240 | if(.not.inp_i(jcolgrp)) call md_abort('pre_input collapse_group') | 1 Warning: Missing actual argument for argument '_formal_5' at (1) pre_input.F:1874:57: 1851 | if(.not.rtdb_put(irtdb,'prep:model',mt_int,1,model)) | 2 ...... 1874 | if(.not.rtdb_put(irtdb,'prep:ifract',mt_int,nfract,ifract)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) pre_input.F:1885:57: 1851 | if(.not.rtdb_put(irtdb,'prep:model',mt_int,1,model)) | 2 ...... 1885 | if(.not.rtdb_put(irtdb,'prep:icount',mt_int,ncount,icount)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) pre_input.F:1890:52: 1851 | if(.not.rtdb_put(irtdb,'prep:model',mt_int,1,model)) | 2 ...... 1890 | if(.not.rtdb_put(irtdb,'prep:fcount',mt_dbl,1,fcount)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). pre_input.F:1900:57: 1851 | if(.not.rtdb_put(irtdb,'prep:model',mt_int,1,model)) | 2 ...... 1900 | if(.not.rtdb_put(irtdb,'prep:iogrid',mt_int,nrgrid,iogrid)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) pre_input.F:1902:59: 1851 | if(.not.rtdb_put(irtdb,'prep:model',mt_int,1,model)) | 2 ...... 1902 | if(.not.rtdb_put(irtdb,'prep:rogrid',mt_int,2*nrgrid,rogrid)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) Compiling pre_mksgm.F... Compiling pre_mktop.F... Compiling pre_modify.F... Compiling pre_multip.F... Compiling pre_namiup.F... Compiling pre_natyps.F... Compiling pre_nonbon.F... Compiling pre_nucleic.F... Compiling pre_orient.F... Compiling pre_params.F... Compiling pre_parcnv.F... Compiling pre_paths.F... Compiling pre_paths2.F... Compiling pre_pdbseq.F... Compiling pre_pdbsiz.F... Compiling pre_protein.F... Compiling pre_rdgeom.F... Compiling pre_rdpdb.F... Compiling pre_rstmod.F... Compiling pre_rdrst.F... Compiling pre_rdseq.F... Compiling pre_rdsgm.F... Compiling pre_removw.F... Compiling pre_rename.F... Compiling pre_repeat.F... Compiling pre_rot.F... Compiling pre_rotate.F... Compiling pre_rstsiz.F... Compiling pre_rtdbin.F... Compiling pre_rtdbsq.F... pre_rtdbin.F:90:57: 82 | if(.not.rtdb_get(irtdb,'md:mdold',mt_int,1,mdold)) mdold=0 | 2 ...... 90 | if(.not.rtdb_get(irtdb,'prep:ifract',mt_int,nfract,ifract)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) pre_rtdbin.F:96:57: 82 | if(.not.rtdb_get(irtdb,'md:mdold',mt_int,1,mdold)) mdold=0 | 2 ...... 96 | if(.not.rtdb_get(irtdb,'prep:icount',mt_int,ncount,icount)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) pre_rtdbin.F:101:52: 82 | if(.not.rtdb_get(irtdb,'md:mdold',mt_int,1,mdold)) mdold=0 | 2 ...... 101 | if(.not.rtdb_get(irtdb,'prep:fcount',mt_dbl,1,fcount)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). pre_rtdbin.F:106:57: 82 | if(.not.rtdb_get(irtdb,'md:mdold',mt_int,1,mdold)) mdold=0 | 2 ...... 106 | if(.not.rtdb_get(irtdb,'prep:iogrid',mt_int,nrgrid,iogrid)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) pre_rtdbin.F:108:59: 82 | if(.not.rtdb_get(irtdb,'md:mdold',mt_int,1,mdold)) mdold=0 | 2 ...... 108 | if(.not.rtdb_get(irtdb,'prep:rogrid',mt_int,2*nrgrid,rogrid)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) Compiling pre_select.F... Compiling pre_seqsiz.F... Compiling pre_sgmfil.F... Compiling pre_sgmndx.F... pre_select.F:45:40: 45 | call atom_selection(csa,isegm,nsa,card,int_mb(i_list)) | 1 Warning: Character length of actual argument shorter than of dummy argument 'target' (80/255) at (1) Compiling pre_sgmnum.F... Compiling pre_sgmsiz.F... Compiling pre_short.F... Compiling pre_slvnum.F... Compiling pre_slvrd.F... Compiling pre_slvsiz.F... Compiling pre_solvat.F... Compiling pre_task.F... Compiling pre_term.F... Compiling pre_third.F... Compiling pre_toprd.F... Compiling pre_topsiz.F... Compiling pre_torang.F... Compiling pre_transl.F... Compiling pre_wrtnam.F... Compiling pre_wrtnoe.F... Compiling pre_wrtpdb.F... Compiling pre_wrtpmf.F... Compiling pre_wrtpov.F... Compiling pre_wrtrst.F... Compiling pre_wrtseq.F... Compiling pre_wrtsgm.F... Compiling pre_wrttop.F... Compiling pre_wrtxyz.F... Compiling pre_impctr.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libprepar.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libprepar.a prepar.o pre_admin.o pre_align.o pre_ang.o pre_atmscn.o pre_atnam.o pre_atnum.o pre_atom_index.o pre_atrad.o pre_atype.o pre_base.o pre_bnd.o pre_bonds.o pre_boxsiz.o pre_center.o pre_charge.o pre_check.o pre_collaps.o pre_crop.o pre_dih.o pre_dihimp.o pre_dihsel.o pre_dimens.o pre_disres.o pre_dummy.o pre_equiv.o pre_excl.o pre_ffield.o pre_fix.o pre_frgsiz.o pre_frgrd.o pre_gensgm.o pre_his.o pre_hnames.o pre_hybrid.o pre_imp.o pre_input.o pre_links.o pre_master.o pre_merge.o pre_misfit.o pre_mkfrg.o pre_mklist.o pre_mknoe.o pre_mkrst.o pre_mkseq.o pre_mksgm.o pre_mktop.o pre_modify.o pre_multip.o pre_namiup.o pre_natyps.o pre_nonbon.o pre_nucleic.o pre_orient.o pre_params.o pre_parcnv.o pre_paths.o pre_paths2.o pre_pdbseq.o pre_pdbsiz.o pre_protein.o pre_rdgeom.o pre_rdpdb.o pre_rstmod.o pre_rdrst.o pre_rdseq.o pre_rdsgm.o pre_removw.o pre_rename.o pre_repeat.o pre_rot.o pre_rotate.o pre_rstsiz.o pre_rtdbin.o pre_rtdbsq.o pre_select.o pre_seqsiz.o pre_sgmfil.o pre_sgmndx.o pre_sgmnum.o pre_sgmsiz.o pre_short.o pre_slvnum.o pre_slvrd.o pre_slvsiz.o pre_solvat.o pre_task.o pre_term.o pre_third.o pre_toprd.o pre_topsiz.o pre_torang.o pre_transl.o pre_wrtnam.o pre_wrtnoe.o pre_wrtpdb.o pre_wrtpmf.o pre_wrtpov.o pre_wrtrst.o pre_wrtseq.o pre_wrtsgm.o pre_wrttop.o pre_wrtxyz.o pre_impctr.o ar: creating /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libprepar.a ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libprepar.a Making libraries in esp Compiling esp.F... Compiling esp_dalloc.F... Compiling esp_denmat.F... Compiling esp_elemom.F... Compiling esp_esp.F... Compiling esp_fastesp.F... Compiling esp_getden.F... Compiling esp_fit.F... Compiling esp_getg.F... Compiling esp_getx.F... Compiling esp_grdcnt.F... Compiling esp_grid.F... Compiling esp_input.F... Compiling esp_malloc.F... Compiling esp_matinv.F... Compiling esp_out.F... Compiling esp_plt.F... Compiling esp_rms.F... Compiling esp_rtdbin.F... Compiling esp_wrtinp.F... Compiling esp_jacobi.F... esp_input.F:441:53: 433 | if(.not.rtdb_put(irtdb,'esp:probe',mt_dbl,1,probe)) | 2 ...... 441 | if(.not.rtdb_put(irtdb,'esp:radius',mt_dbl,107,radius)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) esp_input.F:444:51: 433 | if(.not.rtdb_put(irtdb,'esp:probe',mt_dbl,1,probe)) | 2 ...... 444 | if(.not.rtdb_put(irtdb,'esp:nconst',mt_int,1,nconst)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). esp_input.F:451:54: 433 | if(.not.rtdb_put(irtdb,'esp:probe',mt_dbl,1,probe)) | 2 ...... 451 | if(.not.rtdb_put(irtdb,'esp:rcon',mt_dbl,nconst,rcon)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) esp_rtdbin.F:67:53: 62 | if(.not.rtdb_get(irtdb,'esp:probe',mt_dbl,1,probe)) probe=0.07d0 | 2 ...... 67 | if(.not.rtdb_get(irtdb,'esp:radius',mt_dbl,107,radius)) then | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) esp_rtdbin.F:176:51: 62 | if(.not.rtdb_get(irtdb,'esp:probe',mt_dbl,1,probe)) probe=0.07d0 | 2 ...... 176 | if(.not.rtdb_get(irtdb,'esp:nconst',mt_int,1,nconst)) nconst=0 | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). esp_rtdbin.F:182:54: 62 | if(.not.rtdb_get(irtdb,'esp:probe',mt_dbl,1,probe)) probe=0.07d0 | 2 ...... 182 | if(.not.rtdb_get(irtdb,'esp:rcon',mt_dbl,nconst,rcon)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) esp_grid.F:70:31: 29 | call ga_brdcst(mre_013,v,ngrid*ma_sizeof(mt_dbl,1,mt_byte),0) | 2 ...... 70 | call ga_brdcst(mre_001,ngrid,ma_sizeof(mt_int,1,mt_byte),0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libesp.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libesp.a esp.o esp_dalloc.o esp_denmat.o esp_elemom.o esp_esp.o esp_fastesp.o esp_getden.o esp_fit.o esp_getg.o esp_getx.o esp_grdcnt.o esp_grid.o esp_input.o esp_malloc.o esp_matinv.o esp_out.o esp_plt.o esp_rms.o esp_rtdbin.o esp_wrtinp.o esp_jacobi.o ar: creating /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libesp.a ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libesp.a Making libraries in hessian Compiling hess_blas.F... Compiling hess_input.F... Making all in analytic hess_input.F:40:63: 32 | if (.not. rtdb_put(rtdb,'hess:pstat', MT_LOG, 1, .true.)) | 2 ...... 40 | if (.not. rtdb_put(rtdb, 'hessian:thresh', mt_dbl, 1, conv)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). hess_blas.F:161:31: 79 | $ g_vecs, 1, nbf, 1, nocc, | 2 ...... 161 | $ g_dens, 1, nbf, 1, nocc, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) hess_blas.F:183:31: 79 | $ g_vecs, 1, nbf, 1, nocc, | 2 ...... 183 | $ g_dens, 1, nbf, 1, nocc, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Making all in dft Compiling xc_d2expl.F... Compiling hess_anal.F... Compiling hess_init.F... Compiling hess_energyinit.F... Compiling hess_check.F... Compiling nucdd_calc.F... Compiling nucdd_cont.F... Compiling oned_calc.F... Compiling onedd_cont.F... Compiling get_wdens.F... Compiling onedd_calc.F... Compiling hess_dipder.F... Compiling twodd_cont.F... Compiling twodd_coul_ex.F... Compiling shell_fock_build.F... Compiling shell_fock_build_cam.F... Compiling hess_cphf.F... Compiling hess_pxfy.F... Compiling hess_sxsy.F... Compiling sx_dra.F... hess_energyinit.F:63:60: 32 | $ call errquit('hess_energyinit: theory not specified',555, | 2 ...... 63 | $ call errquit('hess_energyinit: rtdb_put failed',ithresh, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). hess_energyinit.F:112:9: 59 | if (rtdb_get(rtdb, 'hessian:thresh', MT_DBL,1, ithresh)) then | 2 ...... 112 | & itol2e)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). hess_energyinit.F:118:9: 62 | if (.not. rtdb_put(rtdb, 'scf:thresh', MT_DBL, 1, ithresh)) | 2 ...... 118 | & itol2e))call errquit('hessint:rtdbput failed',1, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). hess_check.F:53:57: 37 | if (.not. rtdb_get(rtdb, 'dyall_mod_dir', MT_LOG, 1, dmd_rel)) | 2 ...... 53 | if (.not. rtdb_get(rtdb, 'scf:nopen', MT_INT, 1, nopen)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). sx_dra.F:105:51: 41 | call nga_copy_patch('N', g_sx, loa, hia, g_temp, lob, hib) | 2 ...... 105 | call nga_copy_patch('N', g_temp, lob, hib, g_sx, loa, hia) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) hess_init.F:203:57: 170 | if (.not. rtdb_get(rtdb, 'scf:nclosed', MT_INT, 1, nclosed)) | 2 ...... 203 | if (.not. rtdb_get(rtdb, 'dft:cdfit', mt_log, 1, ocdfit)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). hess_init.F:244:55: 170 | if (.not. rtdb_get(rtdb, 'scf:nclosed', MT_INT, 1, nclosed)) | 2 ...... 244 | if (.not. rtdb_get(rtdb, 'dft:noc', mt_int, 2, dftnoc)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling hess_wrt.F... Compiling hess_restart.F... Compiling hess_hssout.F... Compiling hess_print.F... shell_fock_build.F:851:26: 418 | call ga_igop(375,dorep_glob,1, '+') | 2 ...... 851 | call ga_igop(65331, cache_hitmiss, 12, '+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) shell_fock_build.F:1329:32: 626 | D d_ij,1,d_kl,1) | 2 ...... 1329 | call ycopy(nfock*idim, 0d0, 0,f_ij(1,1,j), 1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling hess_tidy.F... Compiling uhf_fock_setup.F... Compiling uhf_fock_finish.F... Compiling print_dens_bit.F... Compiling shell_fock_build_ext.F... Compiling hess_utils.F... hess_tidy.F:77:59: 23 | * call errquit('hess_tidy: geom_destroy problem', 555, GEOM_ERR) | 2 ...... 77 | $ call errquit('hess_energytidy: rtdb_put failed',tthresh, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). hess_cphf.F:1212:61: 1209 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) | 2 ...... 1212 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 2)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). Compiling xc_cpks_coeff.F... Compiling xc_exit_index.F... Compiling xc_init_index.F... Compiling xc_nucder_gen.F... Compiling dft_3dacc.F... xc_nucder_gen.F:26:43: 26 | , g_dens, nactive, oactive, hess, 0, 2) | 1 Warning: Rank mismatch in argument 'g_rhs' at (1) (rank-3 and scalar) xc_nucder_gen.F:53:38: 53 | , g_dens, nactive, oactive, 0d0, g_rhs, 3) | 1 Warning: Rank mismatch in argument 'hess' at (1) (rank-1 and scalar) Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libhessian.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libhessian.a xc_d2expl.o xc_cpks_coeff.o xc_exit_index.o xc_init_index.o xc_nucder_gen.o dft_3dacc.o ar: creating /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libhessian.a ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libhessian.a Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libhessian.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libhessian.a hess_anal.o hess_init.o hess_energyinit.o hess_check.o nucdd_cont.o nucdd_calc.o oned_calc.o onedd_cont.o get_wdens.o onedd_calc.o hess_dipder.o twodd_cont.o twodd_coul_ex.o shell_fock_build.o shell_fock_build_cam.o hess_cphf.o hess_pxfy.o hess_sxsy.o sx_dra.o hess_wrt.o hess_restart.o hess_hssout.o hess_print.o hess_tidy.o uhf_fock_setup.o uhf_fock_finish.o print_dens_bit.o shell_fock_build_ext.o hess_utils.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libhessian.a Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libhessian.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libhessian.a hess_blas.o hess_input.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libhessian.a Making libraries in selci Compiling iprtri.F... Compiling prtri.F... Compiling selci_icopy.f... Compiling selci_yacobi.f... Compiling tred1.f... Compiling tqlrat.f... Compiling loadw.F... Compiling rdhint.F... Compiling rdhwmt.f... Compiling rdhcon.f... Compiling rdconf.f... Compiling upkcon.F... Compiling prtcon.f... Compiling wrtcon.f... Compiling iodiff.F... Compiling bserch.F... Compiling readh.F... Compiling selci_renorm.f... Compiling selci_sread.f... Compiling selci_swrite.f... Compiling pkcon.F... Compiling wthcon.f... Compiling wtconf.f... Compiling vadd.f... Compiling idmin.f... Compiling isum.f... Compiling rd1.F... Compiling fcidim.F... Compiling axb.f... Compiling axbt.f... Compiling gettim.f... rd1.F:272:23: 189 | call ifill(nuw,0,u,1) | 2 ...... 272 | call ifill(nuw,0,u,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(2)/LOGICAL(1)). rd1.F:61:72: 61 | call selci_ulab16(buf(lbuf),info,4) | 1 Warning: Type mismatch in argument 'p' at (1); passed REAL(8) to INTEGER(2) rd1.F:61:72: 61 | call selci_ulab16(buf(lbuf),info,4) | 1 Warning: Type mismatch in argument 'u' at (1); passed INTEGER(4) to INTEGER(2) rd1.F:64:72: 64 | call selci_ulab8(buf(nipbuf+1),ibuf,2*num) | 1 Warning: Type mismatch in argument 'p' at (1); passed REAL(8) to LOGICAL(1) rd1.F:64:72: 64 | call selci_ulab8(buf(nipbuf+1),ibuf,2*num) | 1 Warning: Type mismatch in argument 'u' at (1); passed INTEGER(4) to LOGICAL(1) rd1.F:43:72: 43 | call selci_ulab16(buf(lbuf),info,4) | 1 Warning: Type mismatch in argument 'p' at (1); passed REAL(8) to INTEGER(2) rd1.F:43:72: 43 | call selci_ulab16(buf(lbuf),info,4) | 1 Warning: Type mismatch in argument 'u' at (1); passed INTEGER(4) to INTEGER(2) rd1.F:101:72: 101 | call selci_ulab16(buffer(lenbuf),info,4) | 1 Warning: Type mismatch in argument 'p' at (1); passed REAL(8) to INTEGER(2) rd1.F:101:72: 101 | call selci_ulab16(buffer(lenbuf),info,4) | 1 Warning: Type mismatch in argument 'u' at (1); passed INTEGER(4) to INTEGER(2) rd1.F:105:72: 105 | call selci_ulab8(buffer(n2eabf+1),ibuf,4*num) | 1 Warning: Type mismatch in argument 'p' at (1); passed REAL(8) to LOGICAL(1) rd1.F:105:72: 105 | call selci_ulab8(buffer(n2eabf+1),ibuf,4*num) | 1 Warning: Type mismatch in argument 'u' at (1); passed INTEGER(4) to LOGICAL(1) Compiling cputm.c... Compiling minit.F... Compiling mxmb.f... Compiling selci_check.f... Compiling davids.F... Compiling sigma.F... Compiling conf.F... Compiling ci.F... Compiling initci.F... Compiling rdhead.F... Compiling load.F... Compiling loada.F... Compiling mkinta.F... Compiling pconls.F... Compiling makeh.F... Compiling mkindb.f... Compiling eij.F... Compiling eijeji.F... conf.F:465:72: 465 | call selci_excit(irefo, q(ioccrf), q(ixstak)) | 1 Warning: Type mismatch in argument 'ioccrf' at (1); passed REAL(8) to INTEGER(4) conf.F:465:72: 465 | call selci_excit(irefo, q(ioccrf), q(ixstak)) | 1 Warning: Type mismatch in argument 'ixstak' at (1); passed REAL(8) to INTEGER(4) conf.F:171:54: 115 | if (.not. rtdb_get(rtdb,'selci:cckohn_ci',mt_log,1,cckohn_ci)) | 2 ...... 171 | if (.not. rtdb_get(rtdb,'scf:nopen', mt_int, 1, nopen)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). conf.F:56:72: 56 | call selci_start(rtdb, title, q(irefo)) | 1 Warning: Type mismatch in argument 'irefo' at (1); passed REAL(8) to INTEGER(4) conf.F:60:72: 60 | call selci_refgen(q, q(irefo),q(jrefo)) | 1 Warning: Type mismatch in argument 'irefo' at (1); passed REAL(8) to INTEGER(4) conf.F:60:72: 60 | call selci_refgen(q, q(irefo),q(jrefo)) | 1 Warning: Type mismatch in argument 'jrefo' at (1); passed REAL(8) to INTEGER(4) conf.F:65:72: 65 | call selci_chkci(q(irefo),q(indxci),wmatrx) | 1 Warning: Type mismatch in argument 'irefo' at (1); passed REAL(8) to INTEGER(4) conf.F:65:72: 65 | call selci_chkci(q(irefo),q(indxci),wmatrx) | 1 Warning: Type mismatch in argument 'indxci' at (1); passed REAL(8) to INTEGER(4) Compiling makehd.F... Compiling makef.F... Compiling loadg.F... Compiling getij.F... Compiling makehs.F... davids.F:185:26: 167 | call ga_brdcst(101, ci(1,1,nvec), mdtob(nroot*nci), 0) | 2 ...... 185 | call ga_brdcst(102, ndone, mitob(1), 0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). davids.F:101:72: 101 | $ nroot, nci, noconf, nintpo, norbs, nbitpi, thresh) | 1 Warning: Type mismatch in argument 'indxci' at (1); passed REAL(8) to INTEGER(4) davids.F:101:72: 101 | $ nroot, nci, noconf, nintpo, norbs, nbitpi, thresh) | 1 Warning: Type mismatch in argument 'ioconf' at (1); passed REAL(8) to INTEGER(4) Compiling eirerj.F... Compiling loadab.F... Compiling couple.c... Compiling gtijkl.F... Compiling eijkj.F... Compiling makhdb.F... Compiling eijil.F... Compiling mknsneed.F... Compiling eijkl.F... Compiling putinb.F... Compiling inicij.F... Compiling ointer.F... Compiling oeq.f... Compiling selci_select.F... Compiling selci.F... Compiling ptidy.F... Compiling anal.F... Compiling mkindx.F... Compiling slect.F... Compiling tester.F... selci_select.F:45:24: 43 | call ga_brdcst(81,nconmx,mitob(1),0) | 2 44 | call ga_brdcst(9,iwpt,mitob(1),0) 45 | call ga_brdcst(10,repnuc,lencib,0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). selci_select.F:122:25: 43 | call ga_brdcst(81,nconmx,mitob(1),0) | 2 ...... 122 | call ga_brdcst(191,map,mitob(norbs),0) ! sorted orbitals by occ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling mkdele.F... Compiling mkvc.F... Compiling e0mp2.F... Compiling mpdele.F... selci.F:110:59: 76 | if (.not. rtdb_get(rtdb,'selci:cckohn_ci',mt_log,1,cckohn_ci)) | 2 ...... 110 | if (.not. rtdb_get(rtdb, 'fourindex:tol', mt_dbl, 1, findtol)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). selci.F:186:64: 113 | if (.not. rtdb_put(rtdb, 'fourindex:tol', mt_dbl, 1, findtol)) | 2 ...... 186 | if (.not. rtdb_put(rtdb, 'selci:roots', mt_dbl, nroot, roots)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) selci.F:224:64: 113 | if (.not. rtdb_put(rtdb, 'fourindex:tol', mt_dbl, 1, findtol)) | 2 ...... 224 | if (.not. rtdb_put(rtdb, 'selci:roots', mt_dbl, nroot, roots)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) selci.F:228:29: 113 | if (.not. rtdb_put(rtdb, 'fourindex:tol', mt_dbl, 1, findtol)) | 2 ...... 228 | $ mt_dbl, nroot, rootspt)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling stool.F... Compiling restk.F... ptidy.F:46:22: 43 | call snd(21, noconf-ncold, mitob(1), node0, isync) | 2 ...... 46 | call snd(23, ept, mdtob(nroot), node0, isync) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). ptidy.F:49:22: 43 | call snd(21, noconf-ncold, mitob(1), node0, isync) | 2 ...... 49 | call snd(26, irange, mitob(21), node0, isync) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) ptidy.F:74:25: 64 | call rcv(21, new, mitob(1), len, islave, node, isync) | 2 ...... 74 | call rcv(23, eptn, mdtob(nroot), len, islave, node, isync) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). Compiling restin.F... ptidy.F:78:25: 64 | call rcv(21, new, mitob(1), len, islave, node, isync) | 2 ...... 78 | call rcv(26, irangen, mitob(21), len, islave, node, isync) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling orbanal.F... Compiling selci_hpp.F... stool.F:74:22: 71 | call snd(21, (noconf-ncold), mitob(1), node0, isync) | 2 ...... 74 | call snd(23, ept, mdtob(nroot), node0, isync) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). stool.F:77:22: 71 | call snd(21, (noconf-ncold), mitob(1), node0, isync) | 2 ...... 77 | call snd(26, irange, mitob(21), node0, isync) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) stool.F:100:25: 90 | call rcv(21, new, mitob(1), len, islave, node, isync) | 2 ...... 100 | call rcv(23, eptn, mdtob(nroot), len, islave, node, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). stool.F:106:25: 90 | call rcv(21, new, mitob(1), len, islave, node, isync) | 2 ...... 106 | call rcv(26, irangen, mitob(nrange), len, islave, node, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling mxma.f... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libselci.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libselci.a iprtri.o prtri.o selci_icopy.o selci_yacobi.o tred1.o tqlrat.o loadw.o rdhint.o rdhcon.o rdhwmt.o rdconf.o upkcon.o prtcon.o wrtcon.o iodiff.o bserch.o readh.o selci_renorm.o selci_sread.o selci_swrite.o pkcon.o wthcon.o wtconf.o vadd.o idmin.o isum.o rd1.o fcidim.o axb.o axbt.o gettim.o cputm.o minit.o mxmb.o selci_check.o davids.o sigma.o conf.o ci.o initci.o rdhead.o load.o loada.o mkinta.o pconls.o makeh.o mkindb.o eij.o eijeji.o makehd.o makef.o loadg.o getij.o makehs.o eirerj.o loadab.o couple.o gtijkl.o eijkj.o makhdb.o eijil.o mknsneed.o eijkl.o putinb.o inicij.o ointer.o oeq.o selci_select.o selci.o ptidy.o anal.o mkindx.o slect.o tester.o mkdele.o mkvc.o e0mp2.o mpdele.o stool.o restk.o restin.o orbanal.o selci_hpp.o mxma.o ar: creating /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libselci.a ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libselci.a Making libraries in dplot Compiling dplot.F... Compiling get_grid.F... Compiling create_contour.F... Compiling dmat.F... Compiling errmem.F... Compiling get_dens.F... Compiling dplot_input.F... Compiling get_charges.F... Compiling dplot_defgrid.F... Compiling dplot_dump.F... Compiling dplot_dos.F... Compiling ao_rdm_read.F... Compiling get_transden.F... Compiling get_diffden.F... dplot_input.F:299:58: 295 | & lgaussian)) call errquit('dpinput:rtdbwr failed',11,0) | 2 ...... 299 | If (.not.rtdb_put(rtdb,'dplot:Ext_From_To',mt_dbl,6,Ext_From_To)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). dplot.F:107:52: 87 | & lgaussian)) then | 2 ...... 107 | If (.not.rtdb_get(rtdb,'dplot:iroot',mt_int,1,iroot)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). get_transden.F:104:44: 103 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) | 2 104 | call ga_brdcst(Msg_Vec_NMO+MSGINT, tda, logisize, 0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). get_transden.F:107:44: 103 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) | 2 ...... 107 | call ga_brdcst(Msg_Vec_NMO+MSGINT, nocc, inntsize*2, 0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) get_transden.F:108:44: 103 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) | 2 ...... 108 | call ga_brdcst(Msg_Vec_NMO+MSGINT, nmo, inntsize*2, 0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) get_transden.F:109:44: 103 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) | 2 ...... 109 | call ga_brdcst(Msg_Vec_NMO+MSGINT, nfc, inntsize*2, 0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) get_transden.F:110:44: 103 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) | 2 ...... 110 | call ga_brdcst(Msg_Vec_NMO+MSGINT, nfv, inntsize*2, 0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) get_transden.F:111:44: 103 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) | 2 ...... 111 | call ga_brdcst(Msg_Vec_NMO+MSGINT, nov, inntsize*2, 0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) dplot_dos.F:86:11: 84 | & 1,nstep)) nstep=1000 | 2 85 | if (.not.rtdb_get(rtdb,'dplot:dos_sigma',mt_dbl, 86 | & 1,sigma)) sigma=0.025d0 | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). get_diffden.F:104:44: 103 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) | 2 104 | call ga_brdcst(Msg_Vec_NMO+MSGINT, tda, logisize, 0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). get_diffden.F:107:44: 103 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) | 2 ...... 107 | call ga_brdcst(Msg_Vec_NMO+MSGINT, nocc, inntsize*2, 0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) get_diffden.F:108:44: 103 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) | 2 ...... 108 | call ga_brdcst(Msg_Vec_NMO+MSGINT, nmo, inntsize*2, 0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) get_diffden.F:109:44: 103 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) | 2 ...... 109 | call ga_brdcst(Msg_Vec_NMO+MSGINT, nfc, inntsize*2, 0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) get_diffden.F:110:44: 103 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) | 2 ...... 110 | call ga_brdcst(Msg_Vec_NMO+MSGINT, nfv, inntsize*2, 0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) get_diffden.F:111:44: 103 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) | 2 ...... 111 | call ga_brdcst(Msg_Vec_NMO+MSGINT, nov, inntsize*2, 0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libdplot.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libdplot.a dplot.o get_grid.o create_contour.o dmat.o errmem.o get_dens.o dplot_input.o get_charges.o dplot_defgrid.o dplot_dump.o dplot_dos.o ao_rdm_read.o get_transden.o get_diffden.o ar: creating /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libdplot.a ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libdplot.a Making libraries in mp2_grad Compiling mp2_grad.F... Compiling mp2_energy.F... Compiling mp2_grad_doit.F... Compiling mp2_make_cphf_rhs.F... Compiling mp2_make_tot_dens.F... Compiling mp2_make_tot_wdens.F... Compiling mp2_make_dip_mom.F... Compiling mp2_pstat.F... Compiling mp2_input.F... Compiling mp2_make_piy.F... Compiling mp2_make_nos.F... mp2_input.F:126:56: 48 | if (.not. rtdb_put(rtdb, 'mp2:aotol2e', mt_dbl, 1, aotol2e)) | 2 ...... 126 | if (.not. rtdb_put(rtdb, 'mp2:scs', mt_log, 1, .true.)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). mp2_grad.F:44:54: 37 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) | 2 ...... 44 | if (.not. rtdb_get(rtdb,'dft:e_conv',mt_dbl,1,threshscf)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). mp2_grad_doit.F:179:51: 143 | if(rtdb_get(rtdb,'mp2:scratchdisk',mt_dbl,1,avail_file)) then | 2 ...... 179 | if(.not.rtdb_get(rtdb,'mp2:npasses',mt_int,1,npass_first)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). mp2_energy.F:153:11: 96 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) | 2 ...... 153 | $ nva_frozen)) nva_frozen = 0 | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). mp2_energy.F:645:47: 372 | $ noa_frozen,1) | 2 ...... 645 | call ecce_print1('total energy', mt_dbl, e_total, 1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). mp2_energy.F:647:63: 148 | $ noa_frozen)) | 2 ...... 647 | if(.not. rtdb_put(rtdb,'mp2:correlation energy',mt_dbl,1,e2)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). Compiling mp2_back_transform.F... Compiling mp2_read_tiajb.F... Compiling mp2_pijab_uhf.F... Compiling mp2_wijab_uhf.F... Compiling mp2_lai_uhf.F... Compiling mp2_lai_fock_uhf.F... Compiling mp2_memory.F... Compiling mp2_make_tuhf.F... mp2_pijab_uhf.F:109:55: 106 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) | 2 ...... 109 | if (.not. rtdb_get(rtdb, 'mp2:fss', mt_dbl, 1, fss)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). mp2_wijab_uhf.F:102:55: 99 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) | 2 ...... 102 | if (.not. rtdb_get(rtdb, 'mp2:fss', mt_dbl, 1, fss)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). mp2_lai_uhf.F:84:55: 81 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) | 2 ...... 84 | if (.not. rtdb_get(rtdb, 'mp2:fss', mt_dbl, 1, fss)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). mp2_memory.F:242:24: 79 | call ga_igop(543, nnbf_sparse, 1, '+') | 2 ...... 242 | call ga_igop(542, max_file, 1, 'max') | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). mp2_back_transform.F:377:55: 374 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) | 2 ...... 377 | if (.not. rtdb_get(rtdb, 'mp2:fss', mt_dbl, 1, fss)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libmp2.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libmp2.a mp2_grad.o mp2_energy.o mp2_grad_doit.o mp2_make_cphf_rhs.o mp2_make_tot_dens.o mp2_make_tot_wdens.o mp2_make_dip_mom.o mp2_pstat.o mp2_input.o mp2_make_piy.o mp2_make_nos.o mp2_back_transform.o mp2_read_tiajb.o mp2_pijab_uhf.o mp2_wijab_uhf.o mp2_lai_uhf.o mp2_lai_fock_uhf.o mp2_memory.o mp2_make_tuhf.o ar: creating /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libmp2.a ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libmp2.a Making libraries in qhop Compiling qhop_setup.F... Compiling qhop_asite.F... Compiling qhop_dsite.F... Compiling qhop_prob.F... Compiling qhop_init.F... Compiling qhop_pindex.F... Compiling qhop_final.F... qhop_setup.F:357:39-48: 357 | read(lfnhdb,1005) (zpef(numpar+1,i),i=1,6) | 1 2 Warning: Array reference at (1) out of bounds (6 > 3) in loop beginning at (2) qhop_setup.F:434:32-41: 434 | write(lfntop,1005)(zpef(i,m),m=1,6) | 1 2 Warning: Array reference at (1) out of bounds (6 > 3) in loop beginning at (2) qhop_init.F:185:35-44: 185 | read(lfntop,1005) (zpef(ipar,i),i=1,6) | 1 2 Warning: Array reference at (1) out of bounds (6 > 3) in loop beginning at (2) qhop_init.F:197:35-44: 197 | write(lfnout,1005)(zpef(ipar,i),i=1,6) | 1 2 Warning: Array reference at (1) out of bounds (6 > 3) in loop beginning at (2) qhop_init.F:88:28: 45 | call ga_brdcst(hop_01,idata,9*numbi,0) | 2 ...... 88 | call ga_brdcst(hop_06,dbl_mb(i_racs),2*mxar*numbd,0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libqhop.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libqhop.a qhop_setup.o qhop_asite.o qhop_dsite.o qhop_prob.o qhop_init.o qhop_pindex.o qhop_final.o ar: creating /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libqhop.a ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libqhop.a Making libraries in property Compiling hnd_efgmap.F... Compiling hnd_efgmap_z4.F... Compiling hnd_elfmap.F... Compiling hnd_elpmap.F... Compiling hnd_eldmap.F... Compiling hnd_elpiso.F... Compiling hnd_spind.F... Compiling hnd_elfcon.F... Compiling hnd_elfcon_symm.F... Compiling hnd_mtpcon.F... Compiling hnd_mtpole.F... Compiling prop_input.F... Compiling prop.F... Compiling prp.F... Compiling hnd_mulken.F... Compiling wnbofile.F... Compiling wefgfile.F... Compiling whypfile.F... Compiling wgshiftfile.F... Compiling wshldfile.F... Compiling hnd_prp_get_dens.F... prop.F:59:48: 48 | if (.not.rtdb_get(rtdb,'prop:do_fockbuild',MT_LOG,1,do_fockbuild)) | 2 ...... 59 | if (rtdb_get(rtdb,'prop:nbofile',MT_INT,1,nbofile)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). Compiling hnd_prp_vec_read.F... hnd_efgmap.F:115:15: 99 | if (rtdb_get(rtdb,'cosmo:nefc',mt_int,1,ncosbq).and.(ncosbq.gt.0)) | 2 ...... 115 | & dbl_mb(k_efcc))) call | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). hnd_efgmap.F:255:49: 253 | call ecce_print1('EFG eigenvalues',MT_DBL,eig,3) | 2 254 | call ecce_print2('EFG eigenvectors',MT_DBL,vec,3,3,3) 255 | call ecce_print1('EFG asymmetry',MT_DBL,eta,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) hnd_spind.F:214:59: 136 | call ecce_print1('fermi contact',MT_DBL,aiso,1) | 2 ...... 214 | call ecce_print1('spin-dipole eigenvalues',MT_DBL,eig,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) hnd_elfmap.F:140:35: 57 | if(.not.rtdb_get(rtdb,'bqforceprint',mt_log,1,bqprint)) | 2 ...... 140 | > 3*nprp,dbl_mb(i_prp_c))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). hnd_elfmap.F:275:44: 274 | call ecce_print1('EField components',MT_DBL,elf,3) | 2 275 | call ecce_print1('EField',MT_DBL,elfld,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) prop_input.F:886:43: 868 | if(.not.rtdb_put(rtdb,tag,mt_log,1,.true.)) | 2 ...... 886 | if(.not.rtdb_put(rtdb,tag,mt_dbl,1,f3)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). prop_input.F:419:26: 419 | if (inp_f(iso)) then | 1 ...... 876 | if(.not.inp_f(f3(i))) exit | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). hnd_elpmap.F:147:35: 125 | if(.not.rtdb_get(rtdb,'prop:cubefile',mt_log,1,ocube)) | 2 ...... 147 | > 3*nprp,dbl_mb(i_prp_c))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). Compiling hnd_prop_dens_make.F... Compiling hnd_property.F... Compiling giaofock.F... Compiling hnd_giaox.F... Compiling hnd_hyperfine_zora.F... hnd_mtpole.F:485:60: 481 | if (.not. rtdb_get(rtdb, 'prop:center', mt_int, 1, i_expan)) | 2 ...... 485 | if (.not. rtdb_get(rtdb, 'prop:center_val',mt_dbl,3,cm)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). hnd_property.F:96:50: 83 | if (.not. rtdb_get(rtdb, 'prop:nocheck',mt_log, 1, nocheck)) then | 2 ...... 96 | status=rtdb_get(rtdb,'prop:gshift',MT_INT,1,gshift) ! FA-09-16-10 | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). hnd_property.F:188:13: 182 | & job_grid_acc))call errquit('hnd_property:rtdbput failed', | 2 ...... 188 | & .false.)) call errquit('hnd_property:rtdbput failed',2, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). hnd_mtpole.F:938:72: 938 | do i = 1, ndens | ^ Warning: 'ndens' is used uninitialized [-Wuninitialized] hnd_mtpole.F:783:29: 783 | integer g_dens(3),ndens,nclosed(2),nopen(2),nvirt(2) | ^ note: 'ndens' was declared here Compiling hnd_gshift_zora.F... hnd_giaox.F:287:64: 284 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) | 2 ...... 287 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 2)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). hnd_giaox.F:832:60: 830 | call ecce_print1('shielding isotropic',MT_DBL,isotr,1) | 2 831 | call ecce_print1('shielding anisotropy',MT_DBL,aniso,1) 832 | call ecce_print1('shielding eigenvalues',MT_DBL,eig,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling hnd_giaox_zora.F... Compiling int_giao_1ega.F... Compiling giao_aotomo.F... hnd_efgmap_z4.F:941:33: 780 | call ga_get(g_Nuc,1,1,ind,ind,valNuc,1) | 2 ...... 941 | call ga_get(g_a,i,i,i,i,val,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) hnd_efgmap_z4.F:947:33: 780 | call ga_get(g_Nuc,1,1,ind,ind,valNuc,1) | 2 ...... 947 | call ga_get(g_a,i,i,j,j,val,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) hnd_efgmap_z4.F:1067:44: 660 | if (.not. rtdb_get(rtdb, 'dft:ipol',mt_int,1,ipolmunu)) | 2 ...... 1067 | & mt_int,nat_slc,atomnr)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) hnd_efgmap_z4.F:316:15: 316 | & dbl_mb(k_efcc))) call | 1 ...... 660 | if (.not. rtdb_get(rtdb, 'dft:ipol',mt_int,1,ipolmunu)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). hnd_efgmap_z4.F:478:49: 476 | call ecce_print1('EFG eigenvalues',MT_DBL,eig,3) | 2 477 | call ecce_print2('EFG eigenvectors',MT_DBL,vec,3,3,3) 478 | call ecce_print1('EFG asymmetry',MT_DBL,eta,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling hnd_diag.F... Compiling hnd_spinspin.F... Compiling hnd_sdfc.F... Compiling hnd_psoten.F... Compiling hnd_dsoten.F... Compiling prop_atom.F... Compiling aoresponse_driver.F... Compiling aoresponse_driver_new.F... Compiling int_mpole_1ega.F... Compiling aoresponse.F... Compiling aoresponse_beta.F... hnd_spinspin.F:318:54: 310 | call ecce_print1('index atom one',MT_INT,i,1) | 2 ...... 318 | call ecce_print1('spinspin isotropic',MT_DBL,isotr,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). Compiling aor_write_roadata.F... aoresponse_driver.F:215:21: 179 | if (.not.rtdb_get(rtdb, 'aoresponse:velocity', mt_int, 1,ntmp)) | 2 ...... 215 | & mt_dbl, 1,gamwidth)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). aoresponse_driver.F:942:26: 704 | if (.not.ga_destroy(g_temp)) call | 2 ...... 942 | if (.not.ga_destroy(g_vectors)) call | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) aoresponse_driver_new.F:256:21: 215 | if (.not.rtdb_get(rtdb, 'aoresponse:velocity', mt_int, 1,ntmp)) | 2 ...... 256 | & mt_dbl, 1,gamwidth)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). aoresponse.F:636:58: 624 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.false.)) call | 2 ...... 636 | if (.not. rtdb_put(rtdb, 'cphf:ncomp', mt_int, 1, ncomp)) call | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). Compiling aoresponse_beta2.F... Compiling fiao_f1_movecs.F... aoresponse_beta.F:568:58: 560 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.true.)) call | 2 ...... 568 | if (.not. rtdb_put(rtdb, 'cphf:ncomp', mt_int, 1, ncomp)) call | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). hnd_giaox_zora.F:352:60: 256 | & MT_INT, 1, nocc(1)-nocc(2))) | 2 ...... 352 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). hnd_giaox_zora.F:681:32: 224 | if (.not. rtdb_get(rtdb, 'dft:ipol', mt_int, 1, npol)) then | 2 ...... 681 | & mt_log,1,skip_cphf_ev_shield)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). hnd_giaox_zora.F:1072:61: 1070 | call ecce_print1('shielding isotropic' ,MT_DBL,isotr,1) | 2 1071 | call ecce_print1('shielding anisotropy' ,MT_DBL,aniso,1) 1072 | call ecce_print1('shielding eigenvalues' ,MT_DBL,eig,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling aor_r1_tensor.F... aoresponse_beta2.F:452:58: 444 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.true.)) call | 2 ...... 452 | if (.not. rtdb_put(rtdb, 'cphf:ncomp', mt_int, 1, ncomp)) call | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). fiao_f1_movecs.F:333:56: 290 | & mt_int, 1,index4cphf)) call | 2 ...... 333 | if (.not. rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.false.)) call | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). Compiling aor_r1_tensor_giao.F... Compiling aor_r1_beta.F... Compiling aor_r1_beta_anl.F... hnd_hyperfine_zora.F:307:32: 121 | status=rtdb_get(rtdb,'prop:hypfile',mt_int,1,hypfile) ! for NLMO analysis | 2 ...... 307 | & mt_log,1,skip_cphf_ev_hyp)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). hnd_hyperfine_zora.F:324:55: 230 | & MT_INT, 1, nocc(1)-nocc(2))) | 2 ...... 324 | if (.not. rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.false.)) call | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). hnd_hyperfine_zora.F:591:60: 589 | call ecce_print1('hyperfine isotropic',MT_DBL,isotr,1) | 2 590 | call ecce_print1('hyperfine anisotropy',MT_DBL,aniso,1) 591 | call ecce_print1('hyperfine eigenvalues',MT_DBL,eig,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling giao_b1_movecs.F... Compiling fiao_b1_movecs.F... Compiling get_vecB1.F... fiao_b1_movecs.F:217:26: 159 | & mt_int, 1,ndata)) call | 2 ...... 217 | & mt_log, 1,.true.)) call | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). giao_b1_movecs.F:355:26: 217 | & mt_int, 1,ndata)) call | 2 ...... 355 | & mt_log, 1,.true.)) call | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). Compiling get_vecF1.F... Compiling aor_get_fiaoints.F... Compiling aor_get_giaoints.F... Compiling aoresponse_giao_rhs.F... Compiling get_alfaorbeta_reim.F... Compiling CalcPerturbedTDPmat1.F... Compiling CalcPerturbedTDPmat1_opt.F... Compiling localization_driver.F... Compiling ibo_localization.F... Compiling pm_localization.F... Compiling hnd_vec_write.F... aoresponse_giao_rhs.F:294:64: 291 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) | 2 ...... 294 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 2)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). aor_get_giaoints.F:269:61: 264 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) | 2 ...... 269 | if (.not. rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,ifld)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). localization_driver.F:496:53: 301 | $ 1.0d0, g_smat, g_movecs(ispin), 0.0d0, g_sc) | 2 ...... 496 | call ga_dgemm('t','n',nmo,nmo,nbf, 1.0d0, g_movecs, g_uc(i), | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) localization_driver.F:542:53: 301 | $ 1.0d0, g_smat, g_movecs(ispin), 0.0d0, g_sc) | 2 ...... 542 | call ga_dgemm('t','n',nmo,nmo,nbf, 1.0d0, g_movecs,g_uc(i), | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling giao_b1_movecs_tools.F... Compiling aor_r1_beta_anl_tools.F... Compiling task_raman.F... Compiling raman_input.F... Compiling raman.F... Compiling waimfile.F... raman_input.F:93:58: 71 | if (.not.rtdb_put(rtdb, 'prop:newaoresp', mt_int, 1,1)) | 2 ...... 93 | if (.not.rtdb_put(rtdb,'raman:hyperraman',mt_log,1,hyperraman)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). Compiling hnd_eldmap_grid.F... Compiling prop_moldenfile.F... hnd_eldmap_grid.F:111:35: 94 | if(.not.rtdb_get(rtdb,'prop:cubefile',mt_log,1,ocube)) | 2 ...... 111 | > 3*nprp,dbl_mb(i_prp_c))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). waimfile.F:618:61: 335 | if (.not. rtdb_get(rtdb, 'prop:nowfx',mt_log, 1, nowfx)) | 2 ...... 618 | $ , MT_DBL,1,etot)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). Compiling prop_grid.F... Compiling prop_polfromsos.F... hnd_gshift_zora.F:2750:57: 2744 | & mt_log,1,skip_csAOev)) | 2 ...... 2750 | status=rtdb_get(rtdb,'prop:shldfile' ,mt_int,1,shldfile) ! for NLMO analysis | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). hnd_gshift_zora.F:4308:19: 3123 | & vectors, ! in: MOs | 2 ...... 4308 | & g_dens))! in: dummy not used here | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) hnd_gshift_zora.F:4337:18: 3157 | & vectors, ! in: MOs | 2 ...... 4337 | & g_sdens))! in: dummy not used here | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) hnd_gshift_zora.F:2151:24: 2151 | call ga_print(vectors) | 1 ...... 5992 | call ga_print(g_munuEPRdia) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) hnd_gshift_zora.F:353:60: 267 | & MT_INT, 1, nocc(1)-nocc(2))) | 2 ...... 353 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). hnd_gshift_zora.F:1141:59: 1139 | call ecce_print1('g-shifts isotropic',MT_DBL,isotr,1) | 2 1140 | call ecce_print1('g-shifts anisotropy',MT_DBL,aniso,1) 1141 | call ecce_print1('g-shifts eigenvalues',MT_DBL,eig,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) giao_b1_movecs_tools.F:78:60: 78 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .false.)) | 1 ...... 758 | $ calc_type_save)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). prop_grid.F:38:55: 27 | if(.not.rtdb_get(rtdb,'prop:grid:pad',MT_DBL,3,pad)) then | 2 ...... 38 | if(.not.rtdb_get(rtdb,'prop:grid:ngrid',MT_INT,3,ngrid)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). raman.F:576:61: 375 | if (.not. rtdb_get(rtdb, 'raman:numpts ', mt_int,1 , numpts)) | 2 ...... 576 | if (.not. rtdb_get(rtdb, 'raman:alfare ', mt_dbl, 9, alfare)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). raman.F:1164:31: 741 | 10 call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) ! Propagate status | 2 ...... 1164 | call ga_brdcst(msg_frq,dbl_mb(k_scr), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). task_raman.F:525:51: 487 | & rmmodes*4, rminfo(1,1))) | 2 ...... 525 | status=rtdb_get(rtdb,'raman:aores0',mt_log,1,ramanspc) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). task_raman.F:1268:14: 718 | if (.not. rtdb_put(rtdb,'raman:aores1',mt_int, 1,ii)) call ! FA-06-18-12 | 2 ...... 1268 | $ gamwidth_in)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libproperty.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libproperty.a hnd_efgmap.o hnd_efgmap_z4.o hnd_elfmap.o hnd_elpmap.o hnd_eldmap.o hnd_elpiso.o hnd_spind.o hnd_elfcon.o hnd_elfcon_symm.o hnd_mtpcon.o hnd_mtpole.o prop_input.o prop.o prp.o hnd_mulken.o wnbofile.o wefgfile.o whypfile.o wgshiftfile.o wshldfile.o hnd_prp_get_dens.o hnd_prp_vec_read.o hnd_prop_dens_make.o hnd_property.o giaofock.o hnd_giaox.o hnd_hyperfine_zora.o hnd_gshift_zora.o hnd_giaox_zora.o int_giao_1ega.o giao_aotomo.o hnd_diag.o hnd_spinspin.o hnd_sdfc.o hnd_psoten.o hnd_dsoten.o prop_atom.o aoresponse_driver.o aoresponse_driver_new.o int_mpole_1ega.o aoresponse.o aoresponse_beta.o aor_write_roadata.o aoresponse_beta2.o fiao_f1_movecs.o aor_r1_tensor.o aor_r1_tensor_giao.o aor_r1_beta.o aor_r1_beta_anl.o giao_b1_movecs.o fiao_b1_movecs.o get_vecB1.o get_vecF1.o aor_get_fiaoints.o aor_get_giaoints.o aoresponse_giao_rhs.o get_alfaorbeta_reim.o CalcPerturbedTDPmat1.o CalcPerturbedTDPmat1_opt.o localization_driver.o ibo_localization.o pm_localization.o hnd_vec_write.o giao_b1_movecs_tools.o aor_r1_beta_anl_tools.o task_raman.o raman_input.o raman.o waimfile.o hnd_eldmap_grid.o prop_moldenfile.o prop_grid.o prop_polfromsos.o ar: creating /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libproperty.a ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libproperty.a Making libraries in solvation Compiling mnsol_mem.F... Compiling mnsol_interface.F... Compiling mnsol.F... Compiling solv_data.F... Compiling cosmo_smd_output.F... Compiling cosmo_vem_output.F... Compiling cosmo_lebedev.F... Compiling cosmo_fibonacci.F... mnsol_interface.F:62:58: 54 | if (.not. rtdb_put(rtdb,'cosmo:gcds',mt_dbl,1,gcds)) | 2 ...... 62 | if (.not. rtdb_put(rtdb, 'cosmo:dcds', mt_dbl,3*nat,dcds)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) mnsol.F:158:72: 158 | $X(LDCTETR),X(LDSTETR),X(LDCOSNR)) | 1 Warning: Type mismatch in argument 'nc' at (1); passed REAL(8) to INTEGER(4) mnsol.F:158:72: 158 | $X(LDCTETR),X(LDSTETR),X(LDCOSNR)) | 1 Warning: Type mismatch in argument 'lab' at (1); passed REAL(8) to INTEGER(4) mnsol.F:158:72: 158 | $X(LDCTETR),X(LDSTETR),X(LDCOSNR)) | 1 Warning: Type mismatch in argument 'ncnct' at (1); passed REAL(8) to INTEGER(4) mnsol.F:158:72: 158 | $X(LDCTETR),X(LDSTETR),X(LDCOSNR)) | 1 Warning: Type mismatch in argument 'conect' at (1); passed REAL(8) to LOGICAL(4) mnsol.F:1436:31: 1436 | IF (LGRX) CALL SCOPYMN(3,0D0,0,DAREA(1,0),1) | 1 Warning: Rank mismatch in argument 'dx' at (1) (rank-1 and scalar) mnsol.F:1562:42: 1562 | IF (LGRX) CALL SCOPYMN(3*(NCROSS+1),0D0,0,DCASLC(1,0),1) | 1 Warning: Rank mismatch in argument 'dx' at (1) (rank-1 and scalar) mnsol.F:1785:43: 1785 | IF (LGRX) CALL SCOPYMN (3*(NCROSS+1),0D0,0,DCAPLY(1,0),1) | 1 Warning: Rank mismatch in argument 'dx' at (1) (rank-1 and scalar) mnsol.F:1788:43: 1788 | IF (LGRX) CALL SCOPYMN (3*(NCROSS+1),0D0,0,DCAODD(1,0),1) | 1 Warning: Rank mismatch in argument 'dx' at (1) (rank-1 and scalar) mnsol.F:56:19: 56 | CALL CDSCALC(C,DCDS,IAN,ICDS,NAT,GCDS,AREACDS,X, | 1 Warning: Rank mismatch in argument 'c' at (1) (rank-2 and scalar) mnsol.F:56:21: 56 | CALL CDSCALC(C,DCDS,IAN,ICDS,NAT,GCDS,AREACDS,X, | 1 Warning: Rank mismatch in argument 'dcds' at (1) (rank-2 and scalar) mnsol.F:56:26: 56 | CALL CDSCALC(C,DCDS,IAN,ICDS,NAT,GCDS,AREACDS,X, | 1 Warning: Rank mismatch in argument 'ian' at (1) (rank-1 and scalar) mnsol.F:56:52: 56 | CALL CDSCALC(C,DCDS,IAN,ICDS,NAT,GCDS,AREACDS,X, | 1 Warning: Rank mismatch in argument 'x' at (1) (rank-1 and scalar) Compiling cosmo_input.F... Compiling cosmo_initialize.F... Compiling cosmo_tidy.F... Compiling cosmo_def_radii.F... Compiling cosmo_charges.F... Compiling grad_hnd_cos.F... Compiling hnd_cosmo_lib.F... Compiling hnd_coschg.F... Compiling cosmo_thomson.F... cosmo_def_radii.F:271:52: 265 | $ rtdb_get(rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) | 2 ...... 271 | $ status = rtdb_get(rtdb,'cosmo:sola',mt_dbl,1,sola) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). cosmo_input.F:181:51: 177 | $ rtdb_put(rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) | 2 ...... 181 | $ rtdb_put(rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). cosmo_charges.F:102:55: 83 | if(.not.rtdb_get(rtdb,'cosmo:nefc',mt_int,1 ,nefc)) | 2 ...... 102 | if(.not.rtdb_get(rtdb,'cosmo:efcc',mt_dbl,3*nefc,dbl_mb(k_efcc))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). grad_hnd_cos.F:197:23: 188 | $ dbl_mb(k_rad)) | 2 ...... 197 | $ int_mb(k_efciat))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). hnd_coschg.F:619:43: 611 | $ (rtdb,'cosmo:istep_cosmo_vem',mt_int,1,istep_cosmo_vem)) | 2 ...... 619 | $ (rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). hnd_coschg.F:640:52: 611 | $ (rtdb,'cosmo:istep_cosmo_vem',mt_int,1,istep_cosmo_vem)) | 2 ...... 640 | if(.not.rtdb_get(rtdb,'cosmo:g_vem',mt_int,3,g_vem)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) hnd_coschg.F:936:17: 930 | if (.not.rtdb_put(rtdb,'cosmo:n_raw',mt_int,1,nefc)) | 2 ...... 936 | d dbl_mb(i20))) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). hnd_coschg.F:1223:52: 611 | $ (rtdb,'cosmo:istep_cosmo_vem',mt_int,1,istep_cosmo_vem)) | 2 ...... 1223 | if(.not.rtdb_get(rtdb,'cosmo:g_vem',mt_int,3,g_vem)) then | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) hnd_coschg.F:1227:53: 930 | if (.not.rtdb_put(rtdb,'cosmo:n_raw',mt_int,1,nefc)) | 2 ...... 1227 | if(.not.rtdb_put(rtdb,'cosmo:g_vem',mt_int,3,g_vem)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) hnd_coschg.F:1295:52: 611 | $ (rtdb,'cosmo:istep_cosmo_vem',mt_int,1,istep_cosmo_vem)) | 2 ...... 1295 | if(.not.rtdb_get(rtdb,'cosmo:g_vem',mt_int,3,g_vem)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cosmo_initialize.F:165:34: 163 | call ga_brdcst(msg_cosmo0,nmap, | 2 164 | > ma_sizeof(mt_int,1,mt_byte),0) 165 | call ga_brdcst(msg_cosmo1,crad, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). cosmo_initialize.F:278:41: 255 | if(.not.rtdb_get(rtdb,'cosmo:dielec',mt_dbl,1,dielec)) | 2 ...... 278 | O 'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). cosmo_initialize.F:390:52: 171 | if(.not.rtdb_put(rtdb,'cosmo:crad',mt_dbl, nmap,crad(1))) | 2 ...... 390 | if (.not. rtdb_put(rtdb,'cosmo:icds',mt_int,1,icds)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). cosmo_initialize.F:475:54: 255 | if(.not.rtdb_get(rtdb,'cosmo:dielec',mt_dbl,1,dielec)) | 2 ...... 475 | $ rtdb_get(rtdb,'cosmo:pol_cosmo_vem',mt_dbl,2,pol_cosmo_vem)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) hnd_cosmo_lib.F:897:55: 894 | if(.not.rtdb_put(rtdb,'cosmo:nefc',mt_int,1 ,nefc)) | 2 ...... 897 | if(.not.rtdb_put(rtdb,'cosmo:efcc',mt_dbl,3*nefc,dbl_mb(k_efcc))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libsolvation.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libsolvation.a mnsol_mem.o mnsol_interface.o mnsol.o solv_data.o cosmo_smd_output.o cosmo_vem_output.o cosmo_lebedev.o cosmo_fibonacci.o cosmo_input.o cosmo_initialize.o cosmo_tidy.o cosmo_def_radii.o cosmo_charges.o grad_hnd_cos.o hnd_cosmo_lib.o hnd_coschg.o cosmo_thomson.o ar: creating /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libsolvation.a ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libsolvation.a Making libraries in nwpw USE_OPENMP undefined USE_OPENMP undefined Compiling nwpw_input.F... Compiling nwpw_default.F... Compiling nwpw_vectors_input.F... Making all in nwpwlib nwpw_default.F:165:54: 151 | > frac_coord) | 2 ...... 165 | > btdb_put(rtdb,'cgsd:npsp', mt_int,1,npsp) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). nwpw_vectors_input.F:243:51: 139 | if (.not. rtdb_put(rtdb, swapname, mt_int, nswap,swap)) | 2 ...... 243 | if (.not. rtdb_put(rtdb, test, mt_int, 1, nfrag)) call errquit | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) nwpw_vectors_input.F:262:51: 139 | if (.not. rtdb_put(rtdb, swapname, mt_int, nswap,swap)) | 2 ...... 262 | if (.not. rtdb_put(rtdb, test, MT_LOG, 1, olock)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). nwpw_input.F:436:53: 349 | 1510 if (.not.rtdb_put(rtdb,'pspw_qmmm_auxon',mt_log,1,.true.)) | 2 ...... 436 | value = rtdb_put(rtdb,'band:dos-grid',mt_int,3,cell_expand) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). nwpw_input.F:1467:33: 1462 | > mt_int,2,loop)) then | 2 ...... 1467 | > mt_dbl,1,ff)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). nwpw_input.F:1475:33: 1462 | > mt_int,2,loop)) then | 2 ...... 1475 | > mt_int,1,nz)) then | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) nwpw_input.F:1631:62: 1462 | > mt_int,2,loop)) then | 2 ...... 1631 | if (.not.rtdb_get(rtdb,'nwpw:pspspin_count',mt_int,1,nz)) nz=0 | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) nwpw_input.F:1784:56: 1462 | > mt_int,2,loop)) then | 2 ...... 1784 | if (.not.rtdb_get(rtdb,'nwpw:nuterms',mt_int,1,nuterms)) then | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Making all in Parallel Compiling Parallel.F... Compiling Parallel-mpi.F... Parallel.F:808:19: 626 | call ycopy(n,a,1,b,1) | 2 ...... 808 | call ycopy(n,0.0d0,0,b,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Parallel.F:866:19: 685 | call scopy(n,a,1,b,1) | 2 ...... 866 | call scopy(n,0.0,0,b,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Parallel.F:931:23: 626 | call ycopy(n,a,1,b,1) | 2 ...... 931 | call ycopy(n1,0.0d0,0,c(1,j),1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Parallel-mpi.F:584:28: 545 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_double, | 2 ...... 584 | call MPI_Allreduce(isum2,isumall,stupid_msglen,stupid_integer, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). Parallel-mpi.F:584:34: 545 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_double, | 2 ...... 584 | call MPI_Allreduce(isum2,isumall,stupid_msglen,stupid_integer, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). Parallel-mpi.F:782:25: 545 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_double, | 2 ...... 782 | call MPI_Allreduce(sum,sumall(1),msglen, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Parallel-mpi.F:819:25: 545 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_double, | 2 ...... 819 | call MPI_Allreduce(sum0,sumall,msglen, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Parallel-mpi.F:819:30: 545 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_double, | 2 ...... 819 | call MPI_Allreduce(sum0,sumall,msglen, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Parallel-mpi.F:822:19: 785 | call ycopy(n,sumall(1),1,sum,1) | 2 ...... 822 | call ycopy(n,sumall,1,sum0,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). Parallel-mpi.F:872:25: 545 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_double, | 2 ...... 872 | call MPI_Allreduce(sum,dbl_mb(sumall(1)),stupid_msglen, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Parallel-mpi.F:917:25: 545 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_double, | 2 ...... 917 | call MPI_Allreduce(sum0,sumall,msglen, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Parallel-mpi.F:917:30: 545 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_double, | 2 ...... 917 | call MPI_Allreduce(sum0,sumall,msglen, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Parallel-mpi.F:1071:24: 1026 | call MPI_Bcast(sum,stupid_msglen,stupid_double, | 2 ...... 1071 | call MPI_Bcast(sum,stupid_msglen,stupid_double, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Parallel-mpi.F:1117:24: 1026 | call MPI_Bcast(sum,stupid_msglen,stupid_double, | 2 ...... 1117 | call MPI_Bcast(isum4,stupid_msglen,stupid_integer, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). Parallel-mpi.F:1616:25: 545 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_double, | 2 ...... 1616 | call MPI_Allreduce(sum,dbl_mb(sumall(1)),stupid_msglen, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Parallel-mpi.F:1785:24: 1026 | call MPI_Bcast(sum,stupid_msglen,stupid_double, | 2 ...... 1785 | call MPI_Bcast(sum,stupid_msglen,stupid_double, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Parallel-mpi.F:2106:27: 1975 | call MPI_IRECV(A2, | 2 ...... 2106 | call MPI_IRECV(IA2, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). Parallel-mpi.F:2124:27: 1991 | call MPI_ISEND(A1, | 2 ...... 2124 | call MPI_ISEND(IA1, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). Parallel-mpi.F:2268:20: 2225 | call MPI_SEND(rval,stupid_msglen,stupid_double, | 2 ...... 2268 | call MPI_SEND(int_mb(ival4(1)),stupid_msglen,stupid_integer, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). Parallel-mpi.F:2399:20: 2348 | call MPI_RECV(rval,stupid_msglen,stupid_double, | 2 ...... 2399 | call MPI_RECV(int_mb(ival4(1)),stupid_msglen,stupid_integer, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.a Parallel.o Parallel-mpi.o ar: creating /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.a ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.a Making all in D1dB Compiling D1dB.F... Compiling Dne.F... Compiling Dnex.F... Compiling skew.F... Compiling Dne_omp.F... Compiling D1dB-mpi.F... Compiling D1dBs-mpi.F... Dne_omp.F:595:19: 428 | > A(shift2), n, | 2 ...... 595 | > Ain(shift+mstart), 2*npack1, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Dne_omp.F:598:19: 431 | > C(shift2), n) | 2 ...... 598 | > Aout(shift+mstart),2*npack1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). D1dBs-mpi.F:142:25: 38 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_real, | 2 ...... 142 | call MPI_Allreduce(sum,real_mb(sumall(1)),stupid_msglen, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) D1dB-mpi.F:86:27: 38 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_double, | 2 ...... 86 | call MPI_Allreduce(stupid_tsum,stupid_tsum2,stupid_msglen, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). D1dB-mpi.F:86:39: 38 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_double, | 2 ...... 86 | call MPI_Allreduce(stupid_tsum,stupid_tsum2,stupid_msglen, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). D1dB-mpi.F:234:25: 38 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_double, | 2 ...... 234 | call MPI_Allreduce(sum,dbl_mb(sumall(1)),stupid_msglen, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) D1dB-mpi.F:300:32: 174 | call stupid_icopy8to4(1,isum,iisum) | 2 ...... 300 | call stupid_icopy8to4(n,sum,int_mb(sumall1(1))) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) D1dB-mpi.F:305:48: 177 | call stupid_icopy4to8(1,isumall,isum) | 2 ...... 305 | call stupid_icopy4to8(n,int_mb(sumall(1)),sum) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Dne.F:3216:22: 1027 | > Ain(shift), 2*npack1, | 2 ...... 3216 | > A(shift2), n, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). Dne.F:3219:22: 1030 | > Aout(shift),2*npack1) | 2 ...... 3219 | > C(shift2), n) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). Dne.F:2996:19: 1210 | > A1(shift),int_mb(ma(1,ms)+taskid_i), | 2 ...... 2996 | > A(shift2),mcq(ms), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). Dne.F:2999:19: 1213 | > A2(shift),int_mb(ma(1,ms)+taskid_i), | 2 ...... 2999 | > B(shift2),mcq(ms), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). Dne.F:1086:19: 1086 | > Ain(shift),int_mb(ma(1,ms)+taskid_i), | 1 ...... 3181 | > A(shift2),mcq(ms), | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Dne.F:1093:19: 1093 | > Aout(shift),int_mb(ma(1,ms)+taskid_i), | 1 ...... 3188 | > C(shift2),mcq(ms), | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Dne.F:1686:68: 1686 | call Parallel_shared_vector_zero(.true.,2*(ne(1)+ne(2)),eig) | 1 ...... 5307 | call Parallel_shared_vector_zero(.true.,nall,B) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Dne.F:1787:47: 1787 | call ycopy(2*(ne(1)+ne(2)),0.0d0,0,eig,1) | 1 ...... 1925 | call ycopy(mcq(ms)*ncq(ms),dbl_mb(Q(1)),1,hml(shift2),1) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Dne.F:1814:39: 1814 | call ycopy(2*ne(ms)*ne(ms),hml(shift1),1,dbl_mb(tmp1(1)),1) | 1 ...... 1925 | call ycopy(mcq(ms)*ncq(ms),dbl_mb(Q(1)),1,hml(shift2),1) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Dne.F:1816:23: 1722 | > dcpl_mb(tmp1(1)),ne(ms), | 2 ...... 1816 | > dbl_mb(tmp1(1)),ne(ms), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). Dne.F:1818:23: 1724 | > U(shift2),ne(ms), | 2 ...... 1818 | > dbl_mb(tmp2(1)),1,dbl_mb(tmp2(1)),1, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). Dne.F:1818:41: 1725 | > V(shift2),ne(ms), | 2 ...... 1818 | > dbl_mb(tmp2(1)),1,dbl_mb(tmp2(1)),1, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). Dne.F:1819:23: 1726 | > dcpl_mb(tmp4(1)),2*ne(1)*ne(1), | 2 ...... 1819 | > dbl_mb(tmp2(1)),2*ne(1)*ne(1), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). Dne.F:2300:56: 2152 | call dscal_omp(n2ft3d,(1.0d0/L(indx0)),A(1,q),1) | 2 ...... 2300 | call DSCAL_OMP(2*npack1,dbl_mb(tmp2(1)+n-1),U(shift),1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Dne.F:2421:52: 2218 | call yscal(ne(ms),sum,U(shift),1) | 2 ...... 2421 | call yscal(2*npack1,dbl_mb(tmp2(1)+n-1),U(shift),1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Dne.F:4237:49: 1719 | > hml(shift1),dcpl_mb(tmp1(1))) | 2 ...... 4237 | call Parallel_shared_vector_copy(.true.,nn,A,A0(shift2)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). Dne.F:4237:51: 1719 | > hml(shift1),dcpl_mb(tmp1(1))) | 2 ...... 4237 | call Parallel_shared_vector_copy(.true.,nn,A,A0(shift2)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). Dne.F:5396:46: 5216 | > call D1dB_Brdcst_values(kcur,2*npack1,dcpl_mb(A(1))) | 2 ...... 5396 | call D1dB_Brdcst_values(kcur,1,RRM) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). Dne.F:6684:22: 4975 | > A(shift2), | 2 ...... 6684 | > m2cq(ms),int_mb(m2c(1,ms)),int_mb(n2c(1,ms)), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). Dne.F:7822:22: 948 | > Ain(shift),int_mb(ma(1,ms)+taskid_i), | 2 ...... 7822 | > Ain(shift),int_mb(ma2(1,ms)+taskid_i), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). Dne.F:7829:22: 955 | > Aout(shift),int_mb(ma(1,ms)+taskid_i), | 2 ...... 7829 | > Aout(shift),int_mb(ma2(1,ms)+taskid_i), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). Dne.F:7844:22: 990 | > Ain(shift),int_mb(ma(1,ms)+taskid_i), | 2 ...... 7844 | > Ain(shift),int_mb(ma2(1,ms)+taskid_i), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). Dne.F:7851:22: 997 | > Aout(shift),int_mb(ma(1,ms)+taskid_i), | 2 ...... 7851 | > Aout(shift),int_mb(ma2(1,ms)+taskid_i), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.a D1dB.o Dne.o Dnex.o skew.o Dne_omp.o D1dB-mpi.o D1dBs-mpi.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.a Making all in D3dB Compiling D3dB-new.F... Compiling D3dBs-new.F... Compiling generate_map_indexes.F... Compiling hilbert.c... Compiling hcurve.c... Compiling olist.c... Compiling trans.F... Compiling D3dB_pfft.F... Compiling D3dBs_pfft.F... Compiling D3dB-mpi.F... Compiling D3dBs-mpi.F... hilbert.c: In function 'hilbert2d': hilbert.c:137:15: warning: variable 'direction' set but not used [-Wunused-but-set-variable] 137 | int start,direction; | ^~~~~~~~~ hilbert.c: In function 'hilbert_dir': hilbert.c:280:11: warning: 'direction' may be used uninitialized [-Wmaybe-uninitialized] 280 | return direction; | ^~~~~~~~~ hilbert.c:162:9: note: 'direction' was declared here 162 | int direction,parent_direction, | ^~~~~~~~~ D3dBs-new.F:41:62: 18 | call Parallel_shared_vector_szero(.true.,n2ft3d_map(nb),A) | 2 ...... 41 | call Parallel_shared_vector_szero(.true.,n2ft3d_map(nb),A) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). D3dBs-new.F:96:62: 71 | call Parallel_shared_vector_scopy(.true.,2*nfft3d_map(nb),A,B) | 2 ...... 96 | call Parallel_shared_vector_scopy(.true.,n2ft3d_map(nb),A,B) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). D3dBs-new.F:96:64: 71 | call Parallel_shared_vector_scopy(.true.,2*nfft3d_map(nb),A,B) | 2 ...... 96 | call Parallel_shared_vector_scopy(.true.,n2ft3d_map(nb),A,B) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). D3dBs-new.F:573:72: 573 | call cshift1_sfftb(nx(nb),ny(nb),nq(nb),1,A) | 1 Warning: Type mismatch in argument 'a' at (1); passed COMPLEX(4) to REAL(4) D3dBs-new.F:582:72: 582 | call zeroend_sfftb(nx(nb),ny(nb),nq(nb),1,A) | 1 Warning: Type mismatch in argument 'a' at (1); passed COMPLEX(4) to REAL(4) D3dBs-new.F:641:72: 641 | call cshift1_sfftb(nx(nb),nq1(nb),1,1,A) | 1 Warning: Type mismatch in argument 'a' at (1); passed COMPLEX(4) to REAL(4) D3dBs-new.F:647:72: 647 | call zeroend_sfftb(nx(nb),nq1(nb),1,1,A) | 1 Warning: Type mismatch in argument 'a' at (1); passed COMPLEX(4) to REAL(4) D3dBs-new.F:673:31: 578 | call srfftb(nx(nb),A(indx),scpl_mb(tmpx(1,nb))) | 2 ...... 673 | call srfftb(nx,A(1,i),tmpx) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). D3dBs-new.F:686:31: 513 | call scfftb(nz(nb),scpl_mb(tmp2(1)),scpl_mb(tmpz(1,nb))) | 2 ...... 686 | call scfftb(ny,A(1,i),tmpy) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). D3dBs-new.F:852:72: 852 | call cshift_sfftf(nx(nb),ny(nb),nq(nb),1,A) | 1 Warning: Type mismatch in argument 'a' at (1); passed COMPLEX(4) to REAL(4) D3dBs-new.F:956:72: 956 | call cshift_sfftf(nx(nb),nq1(nb),1,1,A) | 1 Warning: Type mismatch in argument 'a' at (1); passed COMPLEX(4) to REAL(4) D3dBs-new.F:1015:31: 850 | call srfftf(nx(nb),A((j-1)*nxh+1),scpl_mb(tmpx(1,nb)+offset)) | 2 ...... 1015 | call srfftf(nx,A(1,i),tmpx) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). D3dBs-new.F:1028:31: 879 | > scpl_mb(tmpy(1,nb)+offset)) | 2 ...... 1028 | call scfftf(ny,A(1,i),tmpy) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). D3dBs_pfft.F:972:24: 972 | call srfftf(nx,A(1,i),tmpx) | 1 ...... 1046 | call srfftf(nx(id),tmp1(indx),scpl_mb(tmpx(1,id))) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). D3dBs_pfft.F:972:31: 972 | call srfftf(nx,A(1,i),tmpx) | 1 ...... 1046 | call srfftf(nx(id),tmp1(indx),scpl_mb(tmpx(1,id))) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). D3dBs_pfft.F:1257:27: 1257 | call scfftf(ny,A(1,i),tmpy) | 1 ...... 1345 | call scfftf(nz(id),tmp1,scpl_mb(tmpz(1,id))) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). D3dBs_pfft.F:1257:34: 1257 | call scfftf(ny,A(1,i),tmpy) | 1 ...... 1345 | call scfftf(nz(id),tmp1,scpl_mb(tmpz(1,id))) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). D3dBs_pfft.F:1694:27: 1694 | call scfftb(nz,A(1,i),tmpz) | 1 ...... 1780 | call scfftb(ny(id),tmp1,scpl_mb(tmpy(1,id))) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). D3dBs_pfft.F:1694:34: 1694 | call scfftb(nz,A(1,i),tmpz) | 1 ...... 1780 | call scfftb(ny(id),tmp1,scpl_mb(tmpy(1,id))) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). D3dBs_pfft.F:1987:24: 1928 | call srfftb(nx(id),tmp2(indx),scpl_mb(tmpx(1,id))) | 2 ...... 1987 | call srfftb(nx,A(1,i),tmpx) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). D3dBs_pfft.F:1987:31: 1928 | call srfftb(nx(id),tmp2(indx),scpl_mb(tmpx(1,id))) | 2 ...... 1987 | call srfftb(nx,A(1,i),tmpx) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). D3dB-new.F:1019:61: 993 | call Parallel_shared_vector_zero(.true.,n2ft3d_map(nb),A) | 2 ...... 1019 | call Parallel_shared_vector_zero(.true.,n2ft3d_map(nb),A) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). D3dB-new.F:1080:61: 1053 | call Parallel_shared_vector_copy(.true.,2*nfft3d_map(nb),A,B) | 2 ...... 1080 | call Parallel_shared_vector_copy(.true.,n2ft3d_map(nb),A,B) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). D3dB-new.F:1080:63: 1053 | call Parallel_shared_vector_copy(.true.,2*nfft3d_map(nb),A,B) | 2 ...... 1080 | call Parallel_shared_vector_copy(.true.,n2ft3d_map(nb),A,B) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). D3dB-new.F:1709:72: 1709 | call cshift1_fftb(nx(nb),ny(nb),nq(nb),1,A) | 1 Warning: Type mismatch in argument 'a' at (1); passed COMPLEX(8) to REAL(8) D3dB-new.F:1718:72: 1718 | call zeroend_fftb(nx(nb),ny(nb),nq(nb),1,A) | 1 Warning: Type mismatch in argument 'a' at (1); passed COMPLEX(8) to REAL(8) D3dB-new.F:1804:72: 1804 | call cshift1_fftb(nx(nb),nq1(nb),1,1,A) | 1 Warning: Type mismatch in argument 'a' at (1); passed COMPLEX(8) to REAL(8) D3dB-new.F:1810:72: 1810 | call zeroend_fftb(nx(nb),nq1(nb),1,1,A) | 1 Warning: Type mismatch in argument 'a' at (1); passed COMPLEX(8) to REAL(8) D3dB-new.F:1839:31: 1714 | call drfftb(nx(nb),A(indx),dcpl_mb(tmpx(1,nb))) | 2 ...... 1839 | call drfftb(nx,A(1,i),tmpx) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). D3dB-new.F:1856:31: 1601 | call dcfftb(nz(nb),dcpl_mb(tmp2(1)),dcpl_mb(tmpz(1,nb))) | 2 ...... 1856 | call dcfftb(ny,A(1,i),tmpy) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). D3dB-new.F:2249:72: 2249 | call cshift_fftf(nx(nb),ny(nb),nq(nb),1,A) | 1 Warning: Type mismatch in argument 'a' at (1); passed COMPLEX(8) to REAL(8) D3dB-new.F:2409:72: 2409 | call cshift_fftf(nx(nb),nq1(nb),1,1,A) | 1 Warning: Type mismatch in argument 'a' at (1); passed COMPLEX(8) to REAL(8) D3dB-new.F:2491:31: 2247 | call drfftf(nx(nb),A((j-1)*nxh+1),dcpl_mb(tmpx(1,nb)+offset)) | 2 ...... 2491 | call drfftf(nx,A(1,i),tmpx) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). D3dB-new.F:2508:31: 2304 | > dcpl_mb(tmpy(1,nb)+offset)) | 2 ...... 2508 | call dcfftf(ny,A(1,i),tmpy) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). D3dB_pfft.F:4018:35: 3762 | call ycopy((nx(id)+2)*ny(id)*nq(id),tmp2,1,tmp1,1) | 2 ...... 4018 | call ycopy(4*nfft3d(1)*aqmax,0.0d0,0,dcpl_mb(atmp(1)),1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). D3dB_pfft.F:2615:24: 2615 | call drfftf(nx,A(1,i),tmpx) | 1 ...... 2693 | call drfftf(nx(id),tmp1(indx),dcpl_mb(tmpx(1,id))) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). D3dB_pfft.F:2615:31: 2615 | call drfftf(nx,A(1,i),tmpx) | 1 ...... 2693 | call drfftf(nx(id),tmp1(indx),dcpl_mb(tmpx(1,id))) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). D3dB_pfft.F:2953:27: 2953 | call dcfftf(ny,A(1,i),tmpy) | 1 ...... 3070 | call dcfftf(nz(id),tmp1,dcpl_mb(tmpz(1,id))) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). D3dB_pfft.F:2953:34: 2953 | call dcfftf(ny,A(1,i),tmpy) | 1 ...... 3070 | call dcfftf(nz(id),tmp1,dcpl_mb(tmpz(1,id))) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). D3dB_pfft.F:3468:27: 3468 | call dcfftb(nz,A(1,i),tmpz) | 1 ...... 3584 | call dcfftb(ny(id),tmp1,dcpl_mb(tmpy(1,id))) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). D3dB_pfft.F:3468:34: 3468 | call dcfftb(nz,A(1,i),tmpz) | 1 ...... 3584 | call dcfftb(ny(id),tmp1,dcpl_mb(tmpy(1,id))) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). D3dB_pfft.F:3828:24: 3754 | call drfftb(nx(id),tmp2(indx),dcpl_mb(tmpx(1,id))) | 2 ...... 3828 | call drfftb(nx,A(1,i),tmpx) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). D3dB_pfft.F:3828:31: 3754 | call drfftb(nx(id),tmp2(indx),dcpl_mb(tmpx(1,id))) | 2 ...... 3828 | call drfftb(nx,A(1,i),tmpx) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). D3dBs-mpi.F:663:24: 90 | > tmp1(int_mb(i1_start(1,nb)+1-1)), | 2 ...... 663 | > tmp1(int_mb(h_i1_start(1,op,nb))), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). D3dBs-mpi.F:664:24: 91 | > tmp2(int_mb(i2_start(1,nb)+1-1))) | 2 ...... 664 | > tmp2(int_mb(h_i2_start(1,op,nb)))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). D3dBs-mpi.F:686:27: 114 | call MPI_IRECV(tmp2(int_mb(i2_start(1,nb)+it+1-1)), | 2 ...... 686 | call MPI_IRECV(tmp2(int_mb(h_i2_start(1,op,nb)+it+1-1)), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). D3dBs-mpi.F:718:26: 146 | call MPI_SEND(tmp1(int_mb(i1_start(1,nb)+it+1-1)), | 2 ...... 718 | call MPI_SEND(tmp1(int_mb(h_i1_start(1,op,nb)+it+1-1)), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). D3dBs-mpi.F:3339:27: 1338 | call MPI_ISEND(A(indx), | 2 ...... 3339 | call MPI_ISEND(int_mb(c_iq_to_i2+int_mb(i1_start+it+1-1)-1), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/COMPLEX(4)). D3dBs-mpi.F:5218:25: 5120 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_real, | 2 ...... 5218 | call MPI_Allreduce(sum,real_mb(sumall(1)), | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) D3dB-mpi.F:502:27: 502 | call MPI_IRECV(tmp2(int_mb(h_i2_start(1,op,nb)+it+1-1)), | 1 ...... 692 | call MPI_IRECV(tmp2(int_mb(h_i2_start(1,op,nb)+it+1-1)), | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). D3dB-mpi.F:534:26: 534 | call MPI_SEND(tmp1(int_mb(h_i1_start(1,op,nb)+it+1-1)), | 1 ...... 724 | call MPI_SEND(tmp1(int_mb(h_i1_start(1,op,nb)+it+1-1)), | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). D3dB-mpi.F:881:28: 793 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_double, | 2 ...... 881 | call MPI_Allreduce(stupid_tsum,stupid_tsum2,stupid_msglen, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). D3dB-mpi.F:881:40: 793 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_double, | 2 ...... 881 | call MPI_Allreduce(stupid_tsum,stupid_tsum2,stupid_msglen, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). D3dB-mpi.F:946:25: 793 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_double, | 2 ...... 946 | call MPI_Allreduce(sum,dbl_mb(sumall(1)), | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) D3dB-mpi.F:1127:17: 669 | call ycopy(msglen,tmp1(int_mb(h_i1_start(1,op,nb))),1, | 2 ...... 1127 | > tmp1(int_mb(i1_start(1,nbb)+1-1)),1, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). D3dB-mpi.F:1128:17: 670 | > tmp2(int_mb(h_i2_start(1,op,nb))),1) | 2 ...... 1128 | > tmp2(int_mb(i2_start(1,nbb)+1-1)),1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). D3dB-mpi.F:3257:29: 2766 | call dread(iunit,tmp,(nx(nb)+2)*ny(nb)) | 2 ...... 3257 | call dread(iunit,tmp,(nx(nb))*ny(nb)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). D3dB-mpi.F:3312:29: 2814 | call MPI_RECV(tmp, | 2 ...... 3312 | call MPI_RECV(tmp, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). D3dB-mpi.F:3901:72: 3901 | > dcpl_mb(tmp2(1))) !*** map1to3 operation *** | 1 Warning: Type mismatch in argument 'tmp1' at (1); passed COMPLEX(8) to REAL(8) D3dB-mpi.F:3901:72: 3901 | > dcpl_mb(tmp2(1))) !*** map1to3 operation *** | 1 Warning: Type mismatch in argument 'tmp2' at (1); passed COMPLEX(8) to REAL(8) D3dB-mpi.F:4141:72: 4141 | > dcpl_mb(tmp2(1))) !*** map1to3 operation *** | 1 Warning: Type mismatch in argument 'tmp1' at (1); passed COMPLEX(8) to REAL(8) D3dB-mpi.F:4141:72: 4141 | > dcpl_mb(tmp2(1))) !*** map1to3 operation *** | 1 Warning: Type mismatch in argument 'tmp2' at (1); passed COMPLEX(8) to REAL(8) D3dB-mpi.F:4858:30: 4271 | call dwrite(iunit,tmp,(nx(nb)+2)*ny(nb)) | 2 ...... 4858 | call dwrite(iunit,tmp,(nx(nb))*ny(nb)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). D3dB-mpi.F:5162:72: 5162 | > dcpl_mb(tmp2(1))) !*** map3to1 operation *** | 1 Warning: Type mismatch in argument 'tmp1' at (1); passed COMPLEX(8) to REAL(8) D3dB-mpi.F:5162:72: 5162 | > dcpl_mb(tmp2(1))) !*** map3to1 operation *** | 1 Warning: Type mismatch in argument 'tmp2' at (1); passed COMPLEX(8) to REAL(8) D3dB-mpi.F:6107:21: 478 | > tmp1(int_mb(h_i1_start(1,op,nb))), | 2 ...... 6107 | > tmp1(int_mb(ic1_start(1)+1-1)), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). D3dB-mpi.F:6108:21: 479 | > tmp2(int_mb(h_i2_start(1,op,nb)))) | 2 ...... 6108 | > tmp2(int_mb(ic2_start(1)+1-1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). D3dB-mpi.F:7037:27: 1621 | call MPI_ISEND(A(indx), | 2 ...... 7037 | call MPI_ISEND(int_mb(c_iq_to_i2+int_mb(i1_start+it+1-1)-1), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/COMPLEX(8)). Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.a D3dB-new.o D3dBs-new.o generate_map_indexes.o hilbert.o hcurve.o olist.o trans.o D3dB_pfft.o D3dBs_pfft.o D3dB-mpi.o D3dBs-mpi.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.a Making all in Pneb Compiling Pneb.F... Pneb.F:2045:55: 2044 | call Parallela_Brdcst_values(1,MASTER,2*(vindex-1),V) | 2 2045 | call Parallela_Brdcst_values(1,MASTER,(sindex-1),S) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). Pneb.F:1589:54: 1589 | if (np.gt.1) call C3dB_Vector_SumAll(2*nsize,hml) | 1 ...... 3223 | if (np.gt.1) call C3dB_Vector_SumAll(nsize,hml) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Pneb.F:4542:51: 1097 | call Parallel_shared_vector_zero(.true.,2*nsize,w) | 2 ...... 4542 | call Parallel_shared_vector_zero(.true.,nall,B) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). Pneb.F:4550:35: 4518 | call C1dB_Vector_SumAll(2*nall,B) | 2 ...... 4550 | call C1dB_Vector_SumAll(nall,B) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). Pneb.F:1268:72: 1268 | > dcpl_mb(mat_tmp(1)),hml) | 1 Warning: Type mismatch in argument 'a' at (1); passed COMPLEX(8) to REAL(8) Pneb.F:2564:26: 1913 | call ycopy(2*nsize,hml,1,gml,1) | 2 ...... 2564 | call ycopy(2*nbrill,0.0d0,0,dbl_mb(sm2(1)),1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). Pneb.F:2564:34: 1913 | call ycopy(2*nsize,hml,1,gml,1) | 2 ...... 2564 | call ycopy(2*nbrill,0.0d0,0,dbl_mb(sm2(1)),1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). Pneb.F:2576:72: 2576 | > sum2) | 1 Warning: Type mismatch in argument 'y1' at (1); passed REAL(8) to COMPLEX(8) Pneb.F:2576:72: 2576 | > sum2) | 1 Warning: Type mismatch in argument 'y2' at (1); passed REAL(8) to COMPLEX(8) Pneb.F:2576:31: 2576 | > sum2) | 1 Warning: Rank mismatch in argument 'hml' at (1) (rank-1 and scalar) Pneb.F:2579:72: 2579 | call Pneb_makeOrtho(ms,nbq,npack1,dbl_mb(a_shift)) | 1 Warning: Type mismatch in argument 'a' at (1); passed REAL(8) to COMPLEX(8) Pneb.F:2583:72: 2583 | > sum3) | 1 Warning: Type mismatch in argument 'y1' at (1); passed REAL(8) to COMPLEX(8) Pneb.F:2583:72: 2583 | > sum3) | 1 Warning: Type mismatch in argument 'y2' at (1); passed REAL(8) to COMPLEX(8) Pneb.F:2583:31: 2583 | > sum3) | 1 Warning: Rank mismatch in argument 'hml' at (1) (rank-1 and scalar) Pneb.F:2834:35: 2834 | call Cram_cc_zdot(nb,dbl_mb(index11),dbl_mb(index21),wc1) | 1 ...... 4495 | call Cram_cc_zdot(nbq,Y(indx), Y(indx2),z1) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). Pneb.F:2834:51: 2834 | call Cram_cc_zdot(nb,dbl_mb(index11),dbl_mb(index21),wc1) | 1 ...... 4495 | call Cram_cc_zdot(nbq,Y(indx), Y(indx2),z1) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). Pneb.F:3125:72: 3125 | > tmp) | 1 Warning: Type mismatch in argument 'y1' at (1); passed REAL(8) to COMPLEX(8) Pneb.F:3125:72: 3125 | > tmp) | 1 Warning: Type mismatch in argument 'y2' at (1); passed REAL(8) to COMPLEX(8) Pneb.F:3125:29: 3125 | > tmp) | 1 Warning: Rank mismatch in argument 'hml' at (1) (rank-1 and scalar) Pneb.F:4472:72: 4472 | > dbl_mb(svec_shift)) | 1 Warning: Type mismatch in argument 'y' at (1); passed REAL(8) to COMPLEX(8) Pneb.F:5272:60: 5272 | > nbsize*4*(ne(1)*ne(1)+ne(2)*ne(2)),C) | 1 ...... 5416 | > nbsize*8*(ne(1)*ne(1)+ne(2)*ne(2)),C) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). Pneb.F:5600:30: 1886 | call dscal_omp(2*nsize,alpha,hml,1) | 2 ...... 5600 | call DSCAL_OMP(nn,alpha,M,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). Pneb.F:5817:64: 1970 | call Parallel_shared_vector_copy(.true.,2*nsize,hml,gml) | 2 ...... 5817 | > nbsize*8*(ne(1)*ne(1)+ne(2)*ne(2)),K,U) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Pneb.F:5817:66: 1970 | call Parallel_shared_vector_copy(.true.,2*nsize,hml,gml) | 2 ...... 5817 | > nbsize*8*(ne(1)*ne(1)+ne(2)*ne(2)),K,U) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.a Pneb.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.a Making all in K1dB Compiling K1dB.F... Compiling K1dB-mpi.F... K1dB-mpi.F:73:27: 30 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_double, | 2 ...... 73 | call MPI_Allreduce(stupid_tsum,stupid_tsum2,stupid_msglen, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). K1dB-mpi.F:73:39: 30 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_double, | 2 ...... 73 | call MPI_Allreduce(stupid_tsum,stupid_tsum2,stupid_msglen, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). K1dB-mpi.F:209:28: 30 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_double, | 2 ...... 209 | call MPI_Allreduce(sum,dbl_mb(sumall(1)), | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.a K1dB.o K1dB-mpi.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.a Making all in C1dB Compiling C1dB.F... Compiling C1dB-mpi.F... C1dB-mpi.F:86:27: 38 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_double, | 2 ...... 86 | call MPI_Allreduce(stupid_tsum,stupid_tsum2,stupid_msglen, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). C1dB-mpi.F:86:39: 38 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_double, | 2 ...... 86 | call MPI_Allreduce(stupid_tsum,stupid_tsum2,stupid_msglen, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). C1dB-mpi.F:234:25: 38 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_double, | 2 ...... 234 | call MPI_Allreduce(sum,dbl_mb(sumall(1)),stupid_msglen, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) C1dB-mpi.F:300:32: 174 | call stupid_icopy8to4(1,isum,iisum) | 2 ...... 300 | call stupid_icopy8to4(n,sum,int_mb(sumall1(1))) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) C1dB-mpi.F:305:48: 177 | call stupid_icopy4to8(1,isumall,isum) | 2 ...... 305 | call stupid_icopy4to8(n,int_mb(sumall(1)),sum) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.a C1dB.o C1dB-mpi.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.a Making all in C3dB Compiling C3dB-new.F... Compiling c_trans.F... Compiling C3dB_pfft.F... Compiling C3dB-mpi.F... C3dB-new.F:841:61: 828 | call Parallel_shared_vector_zero(.true.,2*nfft3d_map(nb),A) | 2 ...... 841 | call Parallel_shared_vector_zero(.true.,n2ft3d_map(nb),A) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). C3dB-new.F:873:61: 861 | call Parallel_shared_vector_copy(.true.,2*nfft3d_map(nb),A,B) | 2 ...... 873 | call Parallel_shared_vector_copy(.true.,n2ft3d_map(nb),A,B) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). C3dB-new.F:873:63: 861 | call Parallel_shared_vector_copy(.true.,2*nfft3d_map(nb),A,B) | 2 ...... 873 | call Parallel_shared_vector_copy(.true.,n2ft3d_map(nb),A,B) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). C3dB-new.F:2037:35: 2011 | call RCV(9+MSGDBL,tmp(k),mdtob(msglen),rcv_len, | 2 ...... 2037 | call RCV(9+MSGINT,idum,mitob(msglen),rcv_len, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). C3dB-new.F:2039:35: 2010 | call SND(9+MSGINT,idum,mitob(msglen),source,1) | 2 ...... 2039 | call SND(9+MSGDBL,tmp,mdtob(msglen),dest,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). C3dB-new.F:3409:39: 3348 | call C3dB_Vector_SumAll(2,suma) | 2 ...... 3409 | call C3dB_Vector_SumAll(nn*ne,sumall) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). C3dB-mpi.F:688:24: 492 | > tmp1(int_mb(h_i1_start(1,op,nb))), | 2 ...... 688 | > tmp1(int_mb(h_i1_start(1,op,nb))), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). C3dB-mpi.F:689:24: 493 | > tmp2(int_mb(h_i2_start(1,op,nb)))) | 2 ...... 689 | > tmp2(int_mb(h_i2_start(1,op,nb)))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). C3dB-mpi.F:713:27: 517 | call MPI_IRECV(tmp2(int_mb(h_i2_start(1,op,nb)+it+1-1)), | 2 ...... 713 | call MPI_IRECV(tmp2(int_mb(h_i2_start(1,op,nb)+it+1-1)), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). C3dB-mpi.F:745:26: 549 | call MPI_SEND(tmp1(int_mb(h_i1_start(1,op,nb)+it+1-1)), | 2 ...... 745 | call MPI_SEND(tmp1(int_mb(h_i1_start(1,op,nb)+it+1-1)), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). C3dB-mpi.F:909:28: 819 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_double, | 2 ...... 909 | call MPI_Allreduce(stupid_tsum,stupid_tsum2,stupid_msglen, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). C3dB-mpi.F:909:40: 819 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_double, | 2 ...... 909 | call MPI_Allreduce(stupid_tsum,stupid_tsum2,stupid_msglen, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). C3dB-mpi.F:972:25: 819 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_double, | 2 ...... 972 | call MPI_Allreduce(sum,dbl_mb(sumall(1)), | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) C3dB-mpi.F:2881:29: 2605 | call dread(iunit,tmp,2*nx(nb)*ny(nb)) | 2 ...... 2881 | call dread(iunit,tmp,(nx(nb))*ny(nb)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). C3dB-mpi.F:2928:29: 2653 | call MPI_RECV(tmp, | 2 ...... 2928 | call MPI_RECV(tmp, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). C3dB-mpi.F:3035:72: 3035 | > dcpl_mb(tmp2(1))) !*** map1to3 operation *** | 1 Warning: Type mismatch in argument 'tmp1' at (1); passed COMPLEX(8) to REAL(8) C3dB-mpi.F:3035:72: 3035 | > dcpl_mb(tmp2(1))) !*** map1to3 operation *** | 1 Warning: Type mismatch in argument 'tmp2' at (1); passed COMPLEX(8) to REAL(8) C3dB-mpi.F:3576:72: 3576 | > dcpl_mb(tmp2(1))) !*** map1to3 operation *** | 1 Warning: Type mismatch in argument 'tmp1' at (1); passed COMPLEX(8) to REAL(8) C3dB-mpi.F:3576:72: 3576 | > dcpl_mb(tmp2(1))) !*** map1to3 operation *** | 1 Warning: Type mismatch in argument 'tmp2' at (1); passed COMPLEX(8) to REAL(8) C3dB-mpi.F:4296:30: 3709 | call dwrite(iunit,tmp,2*nx(nb)*ny(nb)) | 2 ...... 4296 | call dwrite(iunit,tmp,(nx(nb))*ny(nb)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.a C3dB-new.o c_trans.o C3dB_pfft.o C3dB-mpi.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.a Making all in DMatrix Compiling DMatrix.F... Compiling DMatrix-mpi.F... DMatrix-mpi.F:1625:26: 1267 | call MPI_Bcast(work2,stupid_msglen,stupid_double, | 2 ...... 1625 | call MPI_Bcast(beta,stupid_msglen,stupid_double, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) DMatrix-mpi.F:1671:21: 1267 | call MPI_Bcast(work2,stupid_msglen,stupid_double, | 2 ...... 1671 | call MPI_Bcast(v2,stupid_msglen,stupid_double, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) DMatrix-mpi.F:1892:25: 1609 | call MPI_AllReduce(mu0,mu,stupid_msglen, | 2 ...... 1892 | call MPI_AllReduce(work1,eig,stupid_msglen, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) DMatrix-mpi.F:1892:31: 1609 | call MPI_AllReduce(mu0,mu,stupid_msglen, | 2 ...... 1892 | call MPI_AllReduce(work1,eig,stupid_msglen, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) DMatrix-mpi.F:1945:25: 1609 | call MPI_AllReduce(mu0,mu,stupid_msglen, | 2 ...... 1945 | call MPI_AllReduce(work1,tu,stupid_msglen, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) DMatrix-mpi.F:1945:31: 1609 | call MPI_AllReduce(mu0,mu,stupid_msglen, | 2 ...... 1945 | call MPI_AllReduce(work1,tu,stupid_msglen, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) DMatrix-mpi.F:3096:26: 1267 | call MPI_Bcast(work2,stupid_msglen,stupid_double, | 2 ...... 3096 | call MPI_Bcast(beta,stupid_msglen,stupid_double, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) DMatrix-mpi.F:3141:21: 1267 | call MPI_Bcast(work2,stupid_msglen,stupid_double, | 2 ...... 3141 | call MPI_Bcast(r2,stupid_msglen,stupid_double, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.a DMatrix.o DMatrix-mpi.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.a Making all in CMatrix Compiling CMatrix.F... Compiling CMatrix-mpi.F... CMatrix-mpi.F:1070:39: 288 | call Parallel_shared_vector_zero(.true.,ne0,Bcol(1+(j-1)*ne0)) | 2 ...... 1070 | > C) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). CMatrix-mpi.F:1100:27: 1100 | call MPI_Bcast(work1,stupid_msglen, | 1 ...... 1244 | call MPI_Bcast(work2,stupid_msglen,stupid_complex, | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). CMatrix-mpi.F:1123:25: 1123 | call MPI_Reduce(work2,work1,stupid_msglen, | 1 ...... 1266 | call MPI_Reduce(work1,work2,stupid_msglen,stupid_complex, | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). CMatrix-mpi.F:1123:31: 1123 | call MPI_Reduce(work2,work1,stupid_msglen, | 1 ...... 1266 | call MPI_Reduce(work1,work2,stupid_msglen,stupid_complex, | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). CMatrix-mpi.F:1138:51: 1138 | call DAXPY_OMP(nc(taskid_j+1),1.0d0,work1(shift),iwrk, | 1 ...... 1280 | > work2(shift),1, | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). CMatrix-mpi.F:1139:42: 1139 | > C(i+1,1),mc(taskid_i+1)) | 1 ...... 1281 | > C(1,j+1),1) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). CMatrix-mpi.F:1849:25: 1578 | call MPI_AllReduce(mu0,mu,stupid_msglen, | 2 ...... 1849 | call MPI_AllReduce(work1,eig,stupid_msglen, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) CMatrix-mpi.F:1849:31: 1578 | call MPI_AllReduce(mu0,mu,stupid_msglen, | 2 ...... 1849 | call MPI_AllReduce(work1,eig,stupid_msglen, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) CMatrix-mpi.F:1902:25: 1578 | call MPI_AllReduce(mu0,mu,stupid_msglen, | 2 ...... 1902 | call MPI_AllReduce(work1,tu,stupid_msglen, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) CMatrix-mpi.F:1902:31: 1578 | call MPI_AllReduce(mu0,mu,stupid_msglen, | 2 ...... 1902 | call MPI_AllReduce(work1,tu,stupid_msglen, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) CMatrix-mpi.F:1941:27: 1578 | call MPI_AllReduce(mu0,mu,stupid_msglen, | 2 ...... 1941 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_complex, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). CMatrix-mpi.F:1941:31: 1578 | call MPI_AllReduce(mu0,mu,stupid_msglen, | 2 ...... 1941 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_complex, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.a CMatrix.o CMatrix-mpi.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.a Making all in TMatrix Compiling dgemm_omp.F... Compiling dgamm_omp.F... Compiling daxpy_omp.F... Compiling saxpy_omp.F... Compiling dscal_omp.F... Compiling zscal_omp.F... Compiling ffm_multiply_omp_group.F... Compiling zgemm_omp.F... Compiling sgemm_omp.F... Compiling ffw_multiply_omp_group.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.a dgemm_omp.o dgamm_omp.o daxpy_omp.o saxpy_omp.o dscal_omp.o zscal_omp.o ffm_multiply_omp_group.o zgemm_omp.o sgemm_omp.o ffw_multiply_omp_group.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.a Making all in control Compiling control.F... Compiling psi_get_ne.F... Compiling psi_get_version.F... Compiling psi_get_header.F... Compiling cpsi_get_header.F... Compiling rho_check_header.F... Compiling get_psp_type.F... cpsi_get_header.F:45:22: 44 | call iread(4,version,1) | 2 45 | call iread(4,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cpsi_get_header.F:48:22: 44 | call iread(4,version,1) | 2 ...... 48 | call iread(4,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cpsi_get_header.F:57:49: 55 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) | 2 56 | msglen = 3 57 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cpsi_get_header.F:63:49: 55 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) | 2 ...... 63 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_get_header.F:53:25: 52 | call iread(4,version,1) | 2 53 | call iread(4,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_get_header.F:56:25: 52 | call iread(4,version,1) | 2 ...... 56 | call iread(4,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_get_header.F:74:49: 65 | call Parallel_Brdcst_ivalues(MASTER,msglen,n) | 2 ...... 74 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_get_header.F:80:49: 65 | call Parallel_Brdcst_ivalues(MASTER,msglen,n) | 2 ...... 80 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_get_header.F:124:22: 52 | call iread(4,version,1) | 2 ...... 124 | call iread(4,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_get_header.F:127:22: 52 | call iread(4,version,1) | 2 ...... 127 | call iread(4,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_get_header.F:135:49: 65 | call Parallel_Brdcst_ivalues(MASTER,msglen,n) | 2 ...... 135 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_get_header.F:141:49: 65 | call Parallel_Brdcst_ivalues(MASTER,msglen,n) | 2 ...... 141 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) rho_check_header.F:58:25: 57 | call iread(4,version,1) | 2 58 | call iread(4,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) rho_check_header.F:80:52: 70 | call Parallel_Brdcst_ivalues(MASTER,msglen,n) | 2 ...... 80 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_get_ne.F:53:22: 52 | call iread(4,version,1) | 2 53 | call iread(4,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_get_ne.F:56:22: 52 | call iread(4,version,1) | 2 ...... 56 | call iread(4,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_get_ne.F:64:49: 62 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) | 2 63 | msglen = 3 64 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_get_ne.F:70:49: 62 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) | 2 ...... 70 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_get_ne.F:157:22: 52 | call iread(4,version,1) | 2 ...... 157 | call iread(4,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_get_ne.F:160:22: 52 | call iread(4,version,1) | 2 ...... 160 | call iread(4,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_get_ne.F:168:49: 62 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) | 2 ...... 168 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_get_ne.F:174:49: 62 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) | 2 ...... 174 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_get_ne.F:257:22: 52 | call iread(4,version,1) | 2 ...... 257 | call iread(4,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_get_ne.F:260:22: 52 | call iread(4,version,1) | 2 ...... 260 | call iread(4,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_get_ne.F:271:49: 62 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) | 2 ...... 271 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_get_ne.F:277:49: 62 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) | 2 ...... 277 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_get_ne.F:363:22: 52 | call iread(4,version,1) | 2 ...... 363 | call iread(4,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_get_ne.F:366:22: 52 | call iread(4,version,1) | 2 ...... 366 | call iread(4,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_get_ne.F:377:49: 62 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) | 2 ...... 377 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_get_ne.F:383:49: 62 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) | 2 ...... 383 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) control.F:4968:26: 4968 | > dbl_mb(kvs(1))) | 1 ...... 5875 | if (.not.btdb_get(rtdb,'nwpw:3x3ne_virtual',mt_log,1,value)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). control.F:1577:54: 1577 | if (.not.btdb_put(rtdb,rtdb_unita,mt_dbl,9,unita)) then | 1 ...... 6199 | > mt_dbl,1,wcut_atom)) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) control_gga.fh:372:60: 64 | value = rtdb_put(rtdb,'cpsd:ispin',mt_int,1,2) | 2 ...... 372 | value = value.and.rtdb_put(rtdb,'pspw:HFX',mt_log,1,.true.) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). control.F:663:22: 663 | call ycopy(9,unita,1,unita_frozen,1) | 1 ...... 3855 | call ycopy(4*num_kvectors,0.0d0,0,dbl_mb(kvs(1)),1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) control.F:1061:22: 1061 | call ycopy(9,unita,1,unita_frozen,1) | 1 ...... 3855 | call ycopy(4*num_kvectors,0.0d0,0,dbl_mb(kvs(1)),1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) control.F:1099:22: 1099 | call ycopy(9,unita,1,unita_frozen,1) | 1 ...... 3855 | call ycopy(4*num_kvectors,0.0d0,0,dbl_mb(kvs(1)),1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) control.F:1175:25: 1175 | call ycopy(9,unita,1,unita_frozen,1) | 1 ...... 3855 | call ycopy(4*num_kvectors,0.0d0,0,dbl_mb(kvs(1)),1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) control.F:1179:58: 1179 | > btdb_put(rtdb,rtdb_unitaf,mt_dbl,9,unita_frozen) | 1 ...... 6199 | > mt_dbl,1,wcut_atom)) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) control.F:1193:28: 1193 | call ycopy(9,unita,1,unita_frozen,1) | 1 ...... 3855 | call ycopy(4*num_kvectors,0.0d0,0,dbl_mb(kvs(1)),1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) control.F:1197:58: 1197 | > btdb_put(rtdb,rtdb_unitaf,mt_dbl,9,unita_frozen) | 1 ...... 6199 | > mt_dbl,1,wcut_atom)) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) control.F:1203:22: 1203 | call ycopy(9,unita,1,unita_frozen,1) | 1 ...... 3855 | call ycopy(4*num_kvectors,0.0d0,0,dbl_mb(kvs(1)),1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) control.F:2567:19: 2567 | call ycopy(9,unita_in,1,unita,1) | 1 ...... 3855 | call ycopy(4*num_kvectors,0.0d0,0,dbl_mb(kvs(1)),1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) control.F:2576:52: 2576 | if (.not.btdb_put(rtdb,rtdb_unita,mt_dbl,9,unita)) | 1 ...... 6199 | > mt_dbl,1,wcut_atom)) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) control.F:2595:19: 2595 | call ycopy(9,unita,1,unita_out,1) | 1 ...... 3855 | call ycopy(4*num_kvectors,0.0d0,0,dbl_mb(kvs(1)),1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) control.F:2626:19: 2626 | call ycopy(9,unita_in,1,unita_frozen,1) | 1 ...... 3855 | call ycopy(4*num_kvectors,0.0d0,0,dbl_mb(kvs(1)),1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) control.F:2635:52: 2635 | if (.not.btdb_put(rtdb,rtdb_unita,mt_dbl,9,unita)) | 1 ...... 6199 | > mt_dbl,1,wcut_atom)) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) control.F:7456:55: 6199 | > mt_dbl,1,wcut_atom)) | 2 ...... 7456 | value = btdb_put(rtdb,'nwpw:excited_ne',mt_int,2,ne) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.a control.o psi_get_ne.o psi_get_version.o psi_get_header.o cpsi_get_header.o rho_check_header.o get_psp_type.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.a Making all in lattice Compiling lattice.f... Compiling mask_init.F... Compiling pack.F... Compiling cloak.F... Compiling cram.F... Compiling balance.F... Compiling c_balance.F... Compiling G_init.F... Compiling c_G_init.F... Compiling strfac.F... Compiling cstrfac.F... lattice.f:1160:19: 1029 | call ycopy(9,unitg,1,ub,1) | 2 ...... 1160 | call ycopy(9,0.0d0,0,a,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) lattice.f:1165:26: 1029 | call ycopy(9,unitg,1,ub,1) | 2 ...... 1165 | call ycopy(6*n2ft3d,0.0d0,0,xs,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) lattice.f:1435:26: 1029 | call ycopy(9,unitg,1,ub,1) | 2 ...... 1435 | call ycopy(3*n2ft3d,0.0d0,0,r,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) lattice.f:1509:26: 1029 | call ycopy(9,unitg,1,ub,1) | 2 ...... 1509 | call ycopy(3*n2ft3d,0.0d0,0,r,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) lattice.f:1710:24: 1029 | call ycopy(9,unitg,1,ub,1) | 2 ...... 1710 | call ycopy(n2ft3d,0.0d0,0,r,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) balance.F:483:24: 416 | > A(indx), | 2 ...... 483 | > A(indx), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(4)/COMPLEX(8)). balance.F:501:24: 434 | > A(indx), | 2 ...... 501 | > A(indx), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(4)/COMPLEX(8)). c_balance.F:457:24: 390 | > A(indx), | 2 ...... 457 | > A(indx), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). c_balance.F:475:24: 408 | > A(indx), | 2 ...... 475 | > A(indx), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). pack.F:2993:66: 2901 | call Parallel_shared_vector_copy(.true.,2*(nida(nb)+nidb(nb)),A,B) | 2 ...... 2993 | call Parallel_shared_vector_copy(.true.,(nida(nb)+nidb(nb)),A,B) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). pack.F:2993:68: 2901 | call Parallel_shared_vector_copy(.true.,2*(nida(nb)+nidb(nb)),A,B) | 2 ...... 2993 | call Parallel_shared_vector_copy(.true.,(nida(nb)+nidb(nb)),A,B) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). pack.F:469:55: 469 | call Parallel_shared_vector_zero(.true.,2*nfft3d,A) | 1 ...... 696 | call Parallel_shared_vector_zero(.true.,nfft3d,A) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). pack.F:758:24: 757 | call icopy(nfft3d,A,1,int_mb(tmp1(1)),1) | 2 758 | call icopy(nfft3d,0,0,A,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) cram.F:223:26: 222 | call ycopy(2*nfft3d,A,1,dcpl_mb(tmp1(1)),1) | 2 223 | call ycopy(2*nfft3d,0.0d0,0,A,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). cram.F:352:28: 222 | call ycopy(2*nfft3d,A,1,dcpl_mb(tmp1(1)),1) | 2 ...... 352 | call ycopy(nfft3d,A,1,dbl_mb(tmp1(1)),1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). cram.F:401:24: 400 | call icopy(nfft3d,A,1,int_mb(tmp1(1)),1) | 2 401 | call icopy(nfft3d,0,0,A,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) cram.F:983:45: 743 | call C3dB_Vector_SumAll(2*ne,sum) | 2 ...... 983 | if (np.gt.1) call C3dB_Vector_SumAll(2,tsum) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) cram.F:1290:42: 1047 | sum = ydot(2*int_mb(nidb2_list(1)+nb),A,1,B,1) | 2 ...... 1290 | sum = ydot(int_mb(nidb2_list(1)+nb),A(1),1,B(1),1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). cram.F:1290:49: 1047 | sum = ydot(2*int_mb(nidb2_list(1)+nb),A,1,B,1) | 2 ...... 1290 | sum = ydot(int_mb(nidb2_list(1)+nb),A(1),1,B(1),1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). cram.F:1408:66: 1387 | > 2*(int_mb(nidb2_list(1)+nb)),A,B) | 2 ...... 1408 | > (int_mb(nidb2_list(1)+nb)),A,B) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). cram.F:1408:68: 1387 | > 2*(int_mb(nidb2_list(1)+nb)),A,B) | 2 ...... 1408 | > (int_mb(nidb2_list(1)+nb)),A,B) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.a lattice.o mask_init.o pack.o cloak.o cram.o balance.o c_balance.o G_init.o c_G_init.o strfac.o cstrfac.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.a Making all in io Compiling compressed_io.c... Compiling nwpw_message.F... Compiling second.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.a compressed_io.o nwpw_message.o second.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.a Making all in ion Making all in shake Compiling center.f... Compiling ion_FixIon.F... Compiling incell1.f... Compiling incell2.f... Compiling incell3.f... Compiling unfold.f... Compiling xyz.F... Compiling ion.F... Compiling katm_list.F... Compiling fcoord.f... Compiling seperate_molpsp.F... Compiling seperate_pointcharge.F... Compiling ion_scaling_atoms.F... Compiling shake_chain.F... Compiling shake_chain2.F... Compiling shake_chain3.F... Compiling shake_bonddiff.F... Compiling shake_analysis.F... Compiling molecular.F... Compiling pspw_molecule.c... Compiling pspw_atom.c... Compiling pspw_bond.c... ion.F:815:15: 815 | if (.not. beom_tag_to_element(t,symbol,name,q)) | 1 Warning: Missing actual argument for argument '_formal_23' at (1) ion.F:4867:27: 4714 | call ycopy(N,0.0d0,0,G1,1) | 2 ...... 4867 | call ycopy(nat3*nat3,hess,1,hessp,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) ion.F:117:56: 117 | value = btdb_put(rtdb,"nwpw:ke_count",mt_int,1,ke_count) | 1 ...... 4520 | > nhess,dbl_mb(ihess(1)))) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). ion.F:397:57: 397 | if (.not.btdb_get(rtdb,"nwpw:ke_count",mt_int,1,ke_count)) | 1 ...... 4483 | > nhess,dbl_mb(ihess(1))) .and. | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). ion.F:758:15: 758 | if (.not. beom_tag_to_element(t,symbol,name,q)) | 1 Warning: Missing actual argument for argument '_formal_23' at (1) ion.F:3071:26: 3071 | call ycopy((3*nion),rion,1,dbl_mb(r1(1)),1) | 1 ...... 4714 | call ycopy(N,0.0d0,0,G1,1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.a shake_chain.o shake_chain2.o shake_chain3.o shake_bonddiff.o shake_analysis.o molecular.o pspw_molecule.o pspw_atom.o pspw_bond.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.a Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.a center.o ion_FixIon.o incell1.o incell2.o incell3.o unfold.o xyz.o ion.o katm_list.o fcoord.o seperate_molpsp.o seperate_pointcharge.o ion_scaling_atoms.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.a Making all in pseudopotential Compiling psp_generator_input.F... Compiling pspsolve.c... Compiling hgh_parse.c... Compiling cpi_parse.c... Compiling teter_parse.c... Compiling carter_parse.c... Compiling qmmm_parse.c... Compiling get_word.c... Compiling name.c... Compiling loggrid.c... Compiling pred_cor.c... Compiling grids.c... Compiling spline.c... Compiling atom.c... Compiling schrodin.c... Compiling pauli.c... Compiling dirac.c... Compiling zora.c... Compiling dft.c... Compiling hartree.c... Compiling dirac_exchange.c... hgh_parse.c: In function 'hgh_parse_': hgh_parse.c:85:14: warning: unused variable 'words' [-Wunused-variable] 85 | char words[20][80]; | ^~~~~ hgh_parse.c:84:19: warning: unused variable 'value' [-Wunused-variable] 84 | int argc,value; | ^~~~~ hgh_parse.c:84:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] 84 | int argc,value; | ^~~~ hgh_parse.c:83:14: warning: unused variable 'line' [-Wunused-variable] 83 | char line[255]; | ^~~~ hgh_parse.c:66:14: warning: unused variable 'nmax_l' [-Wunused-variable] 66 | int nmax_l[4]; | ^~~~~~ hgh_parse.c:63:14: warning: variable 'rlocal_out' set but not used [-Wunused-but-set-variable] 63 | double rlocal_out; | ^~~~~~~~~~ hgh_parse.c:62:23: warning: variable 'locp_out' set but not used [-Wunused-but-set-variable] 62 | int lmax_out,locp_out; | ^~~~~~~~ hgh_parse.c:62:14: warning: variable 'lmax_out' set but not used [-Wunused-but-set-variable] 62 | int lmax_out,locp_out; | ^~~~~~~~ Compiling perdew_wang.c... grids.c: In function 'dealloc_Grid': grids.c:142:42: warning: format '%lx' expects argument of type 'long unsigned int', but argument 2 has type 'double *' [-Wformat=] 142 | printf(" address: %lx\n", grid); | ~~^ ~~~~ | | | | | double * | long unsigned int grids.c:147:23: warning: format '%lx' expects argument of type 'long unsigned int', but argument 2 has type 'double *' [-Wformat=] 147 | printf("%lx ", cur->grid); | ~~^ ~~~~~~~~~ | | | | | double * | long unsigned int teter_parse.c: In function 'teter_parse_': teter_parse.c:101:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] 101 | int argc; | ^~~~ teter_parse.c:90:14: warning: variable 'r0' set but not used [-Wunused-but-set-variable] 90 | double r0,xx; | ^~ pauli.c: In function 'R_Pauli_Fixed_E': cpi_parse.c: In function 'cpi_parse_': carter_parse.c: In function 'carter_parse_': cpi_parse.c:99:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] 99 | int argc,value; | ^~~~ carter_parse.c:97:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] 97 | int argc; | ^~~~ In file included from pspsolve.c:19: rpspsolve.c: In function 'rpspsolve_': rpspsolve.c:84:9: warning: unused variable 'soutfile' [-Wunused-variable] 84 | char *soutfile = (char *) malloc (m0 + m2 + 9); | ^~~~~~~~ pauli.c:365:5: warning: variable 'node' set but not used [-Wunused-but-set-variable] 365 | node, | ^~~~ carter_parse.c:89:35: warning: unused variable 'e999' [-Wunused-variable] 89 | double r2well,rcore[10],e99,e999; | ^~~~ carter_parse.c:89:31: warning: unused variable 'e99' [-Wunused-variable] 89 | double r2well,rcore[10],e99,e999; | ^~~ rpspsolve.c:66:16: warning: unused variable 'l' [-Wunused-variable] 66 | int i, j, k, l, p, Nlinear, Nvalence; | ^ carter_parse.c:87:14: warning: unused variable 'n' [-Wunused-variable] 87 | int n[10]; | ^ carter_parse.c:86:17: warning: unused variable 'xx' [-Wunused-variable] 86 | double r0,xx; | ^~ rpspsolve.c:66:10: warning: unused variable 'j' [-Wunused-variable] 66 | int i, j, k, l, p, Nlinear, Nvalence; | ^ carter_parse.c:86:14: warning: unused variable 'r0' [-Wunused-variable] 86 | double r0,xx; | ^~ carter_parse.c:85:24: warning: variable 'lmaxp' set but not used [-Wunused-but-set-variable] 85 | int lmax,locp,lmaxp; | ^~~~~ rpspsolve.c:66:7: warning: unused variable 'i' [-Wunused-variable] 66 | int i, j, k, l, p, Nlinear, Nvalence; | ^ carter_parse.c:83:22: warning: unused variable 'rmax' [-Wunused-variable] 83 | double drl=0.0,rmax; | ^~~~ carter_parse.c:82:7: warning: unused variable 'pspl' [-Wunused-variable] 82 | **pspl; | ^~~~ carter_parse.c:81:7: warning: unused variable 'psil' [-Wunused-variable] 81 | **psil, | ^~~~ carter_parse.c:80:66: warning: unused variable 'sc_drhol' [-Wunused-variable] 80 | double *rl, *tmp, *tmp2, *sc_rho, *sc_rhol, *sc_drho, *sc_drhol, | ^~~~~~~~ carter_parse.c:80:56: warning: unused variable 'sc_drho' [-Wunused-variable] 80 | double *rl, *tmp, *tmp2, *sc_rho, *sc_rhol, *sc_drho, *sc_drhol, | ^~~~~~~ carter_parse.c:80:46: warning: unused variable 'sc_rhol' [-Wunused-variable] 80 | double *rl, *tmp, *tmp2, *sc_rho, *sc_rhol, *sc_drho, *sc_drhol, | ^~~~~~~ carter_parse.c:80:37: warning: unused variable 'sc_rho' [-Wunused-variable] 80 | double *rl, *tmp, *tmp2, *sc_rho, *sc_rhol, *sc_drho, *sc_drhol, | ^~~~~~ carter_parse.c:80:30: warning: unused variable 'tmp2' [-Wunused-variable] 80 | double *rl, *tmp, *tmp2, *sc_rho, *sc_rhol, *sc_drho, *sc_drhol, | ^~~~ carter_parse.c:80:24: warning: unused variable 'tmp' [-Wunused-variable] 80 | double *rl, *tmp, *tmp2, *sc_rho, *sc_rhol, *sc_drho, *sc_drhol, | ^~~ carter_parse.c:80:19: warning: unused variable 'rl' [-Wunused-variable] 80 | double *rl, *tmp, *tmp2, *sc_rho, *sc_rhol, *sc_drho, *sc_drhol, | ^~ carter_parse.c:77:18: warning: unused variable 'l' [-Wunused-variable] 77 | int i,k,l,p,p1; | ^ zora.c: In function 'R_ZORA': carter_parse.c:76:15: warning: unused variable 'nl' [-Wunused-variable] 76 | int *nl; | ^~ carter_parse.c:74:12: warning: variable 'over_fourpi' set but not used [-Wunused-but-set-variable] 74 | double over_fourpi; | ^~~~~~~~~~~ zora.c:45:9: warning: unused variable 'L0' [-Wunused-variable] 45 | L2, L0, | ^~ perdew_wang.c: In function 'R_Perdew_Wang': perdew_wang.c:46:12: warning: variable 'sevensixth' set but not used [-Wunused-but-set-variable] 46 | double sevensixth; | ^~~~~~~~~~ perdew_wang.c:45:12: warning: variable 'onesixth' set but not used [-Wunused-but-set-variable] 45 | double onesixth; | ^~~~~~~~ dirac.c: In function 'R_Dirac': zora.c: In function 'R_ZORA_Fixed_E': dirac.c:43:9: warning: unused variable 'L0' [-Wunused-variable] 43 | L2, L0, | ^~ zora.c:321:33: warning: unused variable 'L0' [-Wunused-variable] 321 | log_amesh2, fss, gamma, L2, L0, r2, sum, *r, *f_upp, *dv, *frp, *fr, *upp; | ^~ dirac.c: In function 'R_Dirac_Fixed_E': dirac.c:319:33: warning: unused variable 'L0' [-Wunused-variable] 319 | log_amesh2, fss, gamma, L2, L0, r2, sum, *r, *f_upp, *dv, *frp, *fr, *upp; | ^~ qmmm_parse.c: In function 'qmmm_parse_': qmmm_parse.c:93:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] 93 | int argc; | ^~~~ qmmm_parse.c:86:41: warning: unused variable 's_sigma' [-Wunused-variable] 86 | double rc,rc1,rc2,rr1,rr2,ttt,sss,s_sigma; | ^~~~~~~ Compiling perdew_zunger.c... dirac.c: In function 'R_Dirac_FixedLogDeriv': dft.c: In function 'R_Screening_Cut': dft.c:140:13: warning: variable 'n0' set but not used [-Wunused-but-set-variable] 140 | int k,NN,n0,n1=0; | ^~ dirac.c:459:13: warning: unused variable 'scale' [-Wunused-variable] 459 | sum, a, scale, m1scale, | ^~~~~ dirac.c:459:10: warning: unused variable 'a' [-Wunused-variable] 459 | sum, a, scale, m1scale, | ^ dirac.c:457:9: warning: unused variable 'L0' [-Wunused-variable] 457 | L2, L0, | ^~ dirac.c:449:32: warning: unused variable 'Ninf' [-Wunused-variable] 449 | int i, j, iteration, node, Ninf, Ngrid; | ^~~~ atom.c: In function 'solve_Atom': atom.c:314:22: warning: unused variable 'sz' [-Wunused-variable] 314 | int it, converged, sz; | ^~ Compiling vosko.c... atom.c: In function 'solve_Scattering_State_Atom': atom.c:546:7: warning: unused variable 'st' [-Wunused-variable] 546 | int st; | ^~ atom.c: In function 'print_Atom': atom.c:640:10: warning: unused variable 'st' [-Wunused-variable] 640 | int i, st; | ^~ Compiling pbe_exchange.c... Compiling pbe_correlation.c... perdew_zunger.c: In function 'R_Perdew_Zunger': perdew_zunger.c:56:12: warning: variable 'two_to_onethird' set but not used [-Wunused-but-set-variable] 56 | double two_to_onethird; | ^~~~~~~~~~~~~~~ perdew_zunger.c:55:31: warning: variable 'twothird' set but not used [-Wunused-but-set-variable] 55 | double onethird,fourthird,twothird; | ^~~~~~~~ perdew_zunger.c:55:21: warning: variable 'fourthird' set but not used [-Wunused-but-set-variable] 55 | double onethird,fourthird,twothird; | ^~~~~~~~~ Compiling revpbe_exchange.c... Compiling revpbe_correlation.c... Compiling becke_exchange.c... Compiling lyp_correlation.c... vosko.c: In function 'R_Vosko': vosko.c:86:12: warning: variable 'two_to_onethird' set but not used [-Wunused-but-set-variable] 86 | double two_to_onethird; | ^~~~~~~~~~~~~~~ vosko.c:85:40: warning: variable 'twothird' set but not used [-Wunused-but-set-variable] 85 | double onesixth,onethird,fourthird,twothird; | ^~~~~~~~ vosko.c:85:30: warning: variable 'fourthird' set but not used [-Wunused-but-set-variable] 85 | double onesixth,onethird,fourthird,twothird; | ^~~~~~~~~ Compiling hamann.c... Compiling troullier.c... pbe_exchange.c: In function 'R_PBE96_Exchange': pbe_exchange.c:41:31: warning: variable 'twothird' set but not used [-Wunused-but-set-variable] 41 | double onethird,fourthird,twothird; | ^~~~~~~~ Compiling xpansion.c... Compiling gaussj.c... pbe_correlation.c: In function 'R_PBE96_Correlation': pbe_correlation.c:50:12: warning: variable 'sevensixth' set but not used [-Wunused-but-set-variable] 50 | double sevensixth; | ^~~~~~~~~~ pbe_correlation.c:49:12: warning: variable 'onesixth' set but not used [-Wunused-but-set-variable] 49 | double onesixth; | ^~~~~~~~ Compiling vanderbilt.c... Compiling xpansion2.c... revpbe_correlation.c: In function 'R_revPBE_Correlation': revpbe_correlation.c:52:12: warning: variable 'sevensixth' set but not used [-Wunused-but-set-variable] 52 | double sevensixth; | ^~~~~~~~~~ revpbe_correlation.c:51:12: warning: variable 'onesixth' set but not used [-Wunused-but-set-variable] 51 | double onesixth; | ^~~~~~~~ revpbe_exchange.c: In function 'R_revPBE_Exchange': revpbe_exchange.c:41:31: warning: variable 'twothird' set but not used [-Wunused-but-set-variable] 41 | double onethird,fourthird,twothird; | ^~~~~~~~ Compiling psp1d.c... becke_exchange.c: In function 'R_Becke_Exchange': becke_exchange.c:61:13: warning: variable 'G2dr' set but not used [-Wunused-but-set-variable] 61 | double *G2dr; | ^~~~ becke_exchange.c:59:13: warning: variable 'G2' set but not used [-Wunused-but-set-variable] 59 | double *G2; | ^~ becke_exchange.c:39:41: warning: unused variable 'two_onethird' [-Wunused-variable] 39 | double rho_fourthirds,rho_onethird, two_onethird; | ^~~~~~~~~~~~ Compiling generate_rho_semicore.c... becke_exchange.c:37:24: warning: unused variable 'z1' [-Wunused-variable] 37 | double z5,z4,z3,z2,z1; | ^~ becke_exchange.c:37:21: warning: unused variable 'z2' [-Wunused-variable] 37 | double z5,z4,z3,z2,z1; | ^~ becke_exchange.c:37:18: warning: unused variable 'z3' [-Wunused-variable] 37 | double z5,z4,z3,z2,z1; | ^~ becke_exchange.c:37:15: warning: unused variable 'z4' [-Wunused-variable] 37 | double z5,z4,z3,z2,z1; | ^~ becke_exchange.c:37:12: warning: unused variable 'z5' [-Wunused-variable] 37 | double z5,z4,z3,z2,z1; | ^~ lyp_correlation.c: In function 'R_LYP_Correlation': lyp_correlation.c:37:12: warning: unused variable 'norm' [-Wunused-variable] 37 | double norm; | ^~~~ lyp_correlation.c:27:12: warning: variable 'smallnumber' set but not used [-Wunused-but-set-variable] 27 | double smallnumber; | ^~~~~~~~~~~ becke_exchange.c:36:21: warning: unused variable 'ddamp' [-Wunused-variable] 36 | double lap,damp,ddamp; | ^~~~~ becke_exchange.c:36:16: warning: unused variable 'damp' [-Wunused-variable] 36 | double lap,damp,ddamp; | ^~~~ becke_exchange.c:35:12: warning: unused variable 'norm' [-Wunused-variable] 35 | double norm; | ^~~~ Compiling debug.c... Compiling rhamann.c... Compiling rtroullier.c... Compiling rpsp.c... troullier.c: In function 'solve_Troullier': troullier.c:191:20: warning: variable 'amesh' set but not used [-Wunused-but-set-variable] 191 | double al,amesh,rmax,Zion; | ^~~~~ Making all in paw_atom xpansion2.c: In function 'dp_xpansion2': xpansion2.c:61:30: warning: variable 'r11' set but not used [-Wunused-but-set-variable] 61 | double r1,r2,r3,r5,r7,r9,r11; | ^~~ xpansion2.c: In function 'ddp_xpansion2': vanderbilt.c: In function 'solve_Vanderbilt': vanderbilt.c:209:20: warning: variable 'amesh' set but not used [-Wunused-but-set-variable] 209 | double al,amesh,Zion; | ^~~~~ xpansion2.c:89:27: warning: variable 'r10' set but not used [-Wunused-but-set-variable] 89 | double r1,r2,r4,r6,r8,r10; | ^~~ xpansion2.c: In function 'dddp_xpansion2': xpansion2.c:115:27: warning: variable 'r9' set but not used [-Wunused-but-set-variable] 115 | double r1,r2,r3,r5,r7,r9; | ^~ xpansion2.c: In function 'ddddp_xpansion2': xpansion2.c:139:24: warning: variable 'r8' set but not used [-Wunused-but-set-variable] 139 | double r1,r2,r4,r6,r8; | ^~ rhamann.c: In function 'Suggested_Param_RelHamann': rhamann.c:50:17: warning: unused variable 'itmp' [-Wunused-variable] 50 | int p, npsps, itmp; | ^~~~ rtroullier.c: In function 'solve_RelTroullier': rtroullier.c:173:14: warning: variable 'amesh' set but not used [-Wunused-but-set-variable] 173 | double al, amesh, rmax, Zion; | ^~~~~ rpsp.c: In function 'init_RelPsp': rpsp.c:76:13: warning: unused variable 'tc' [-Wunused-variable] 76 | char *w, *tc; | ^~ rpsp.c:73:14: warning: unused variable 'p2' [-Wunused-variable] 73 | int p, p1, p2; | ^~ rpsp.c:73:10: warning: unused variable 'p1' [-Wunused-variable] 73 | int p, p1, p2; | ^~ rpsp.c: At top level: rpsp.c:53:23: warning: 'clocal' defined but not used [-Wunused-variable] 53 | static double rlocal, clocal; | ^~~~~~ rpsp.c:53:15: warning: 'rlocal' defined but not used [-Wunused-variable] 53 | static double rlocal, clocal; | ^~~~~~ Compiling paw_atom_driver.c... Compiling paw_atom.c... Compiling paw_basis.c... Compiling paw_scattering.c... Compiling paw_schrodin.c... Compiling paw_pauli.c... Compiling paw_orbitals.c... Compiling paw_kinetic_energy.c... Compiling paw_potential.c... Compiling paw_dirac_exchange.c... Compiling paw_vosko.c... Compiling paw_hartree.c... Compiling paw_core.c... Compiling paw_comp_charge.c... Compiling paw_ion.c... Compiling paw_matrix_elements.c... Compiling paw_pred_cor.c... Compiling paw_loggrid.c... Compiling paw_bisect.c... Compiling paw_error_function.c... Compiling paw_get_inverse.c... paw_pauli.c: In function 'paw_R_Pauli_Fixed_E': paw_pauli.c:356:5: warning: variable 'node' set but not used [-Wunused-but-set-variable] 356 | node, | ^~~~ paw_atom_driver.c: In function 'paw_atom_driver_': paw_atom_driver.c:116:11: warning: unused variable 'full_filename' [-Wunused-variable] 116 | char *full_filename = (char *) malloc(m9+25+5); | ^~~~~~~~~~~~~ paw_atom_driver.c:103:14: warning: unused variable 'argc' [-Wunused-variable] 103 | int argc; | ^~~~ paw_atom_driver.c:102:14: warning: unused variable 'comment' [-Wunused-variable] 102 | char comment[255]; | ^~~~~~~ paw_atom_driver.c:100:13: warning: unused variable 'fp' [-Wunused-variable] 100 | FILE *fp; | ^~ paw_atom_driver.c:99:16: warning: unused variable 'tc' [-Wunused-variable] 99 | char *w,*tc; | ^~ paw_atom_driver.c:99:13: warning: unused variable 'w' [-Wunused-variable] 99 | char *w,*tc; | ^ paw_atom_driver.c:96:32: warning: unused variable 'pi' [-Wunused-variable] 96 | double rchrg,fchrg,qchrg,pi; | ^~ paw_atom_driver.c:96:26: warning: unused variable 'qchrg' [-Wunused-variable] 96 | double rchrg,fchrg,qchrg,pi; | ^~~~~ paw_atom_driver.c:96:20: warning: unused variable 'fchrg' [-Wunused-variable] 96 | double rchrg,fchrg,qchrg,pi; | ^~~~~ paw_atom_driver.c:96:14: warning: unused variable 'rchrg' [-Wunused-variable] 96 | double rchrg,fchrg,qchrg,pi; | ^~~~~ paw_atom_driver.c:95:35: warning: unused variable 'e999' [-Wunused-variable] 95 | double r2well,rcore[10],e99,e999; | ^~~~ paw_atom_driver.c:95:31: warning: unused variable 'e99' [-Wunused-variable] 95 | double r2well,rcore[10],e99,e999; | ^~~ paw_atom_driver.c:95:21: warning: unused variable 'rcore' [-Wunused-variable] 95 | double r2well,rcore[10],e99,e999; | ^~~~~ paw_atom_driver.c:95:14: warning: unused variable 'r2well' [-Wunused-variable] 95 | double r2well,rcore[10],e99,e999; | ^~~~~~ paw_atom_driver.c:94:29: warning: unused variable 'pspxc' [-Wunused-variable] 94 | int pspdat,pspcode,pspxc; | ^~~~~ paw_atom_driver.c:94:21: warning: unused variable 'pspcode' [-Wunused-variable] 94 | int pspdat,pspcode,pspxc; | ^~~~~~~ paw_atom_driver.c:94:14: warning: unused variable 'pspdat' [-Wunused-variable] 94 | int pspdat,pspcode,pspxc; | ^~~~~~ paw_atom_driver.c:93:14: warning: unused variable 'n' [-Wunused-variable] 93 | int n[10]; | ^ paw_atom_driver.c:92:17: warning: unused variable 'xx' [-Wunused-variable] 92 | double r0,xx; | ^~ paw_atom_driver.c:92:14: warning: unused variable 'r0' [-Wunused-variable] 92 | double r0,xx; | ^~ paw_atom_driver.c:91:24: warning: unused variable 'lmaxp' [-Wunused-variable] 91 | int lmax,locp,lmaxp; | ^~~~~ paw_atom_driver.c:91:19: warning: unused variable 'locp' [-Wunused-variable] 91 | int lmax,locp,lmaxp; | ^~~~ paw_atom_driver.c:91:14: warning: unused variable 'lmax' [-Wunused-variable] 91 | int lmax,locp,lmaxp; | ^~~~ paw_atom_driver.c:89:18: warning: unused variable 'rmax' [-Wunused-variable] 89 | double drl,rmax; | ^~~~ paw_atom_driver.c:89:14: warning: unused variable 'drl' [-Wunused-variable] 89 | double drl,rmax; | ^~~ paw_atom_driver.c:88:7: warning: unused variable 'pspl' [-Wunused-variable] 88 | **pspl; | ^~~~ paw_atom_driver.c:87:7: warning: unused variable 'psil' [-Wunused-variable] 87 | **psil, | ^~~~ paw_atom_driver.c:86:66: warning: unused variable 'sc_drhol' [-Wunused-variable] 86 | double *rl, *tmp, *tmp2, *sc_rho, *sc_rhol, *sc_drho, *sc_drhol, | ^~~~~~~~ paw_atom_driver.c:86:56: warning: unused variable 'sc_drho' [-Wunused-variable] 86 | double *rl, *tmp, *tmp2, *sc_rho, *sc_rhol, *sc_drho, *sc_drhol, | ^~~~~~~ paw_atom_driver.c:86:46: warning: unused variable 'sc_rhol' [-Wunused-variable] 86 | double *rl, *tmp, *tmp2, *sc_rho, *sc_rhol, *sc_drho, *sc_drhol, | ^~~~~~~ paw_atom_driver.c:86:37: warning: unused variable 'sc_rho' [-Wunused-variable] 86 | double *rl, *tmp, *tmp2, *sc_rho, *sc_rhol, *sc_drho, *sc_drhol, | ^~~~~~ paw_atom_driver.c:86:30: warning: unused variable 'tmp2' [-Wunused-variable] 86 | double *rl, *tmp, *tmp2, *sc_rho, *sc_rhol, *sc_drho, *sc_drhol, | ^~~~ paw_atom_driver.c:86:24: warning: unused variable 'tmp' [-Wunused-variable] 86 | double *rl, *tmp, *tmp2, *sc_rho, *sc_rhol, *sc_drho, *sc_drhol, | ^~~ paw_atom_driver.c:86:19: warning: unused variable 'rl' [-Wunused-variable] 86 | double *rl, *tmp, *tmp2, *sc_rho, *sc_rhol, *sc_drho, *sc_drhol, | ^~ paw_atom_driver.c:85:27: warning: unused variable 'psp' [-Wunused-variable] 85 | double *rgrid,*psi,*psp; | ^~~ paw_atom_driver.c:85:22: warning: unused variable 'psi' [-Wunused-variable] 85 | double *rgrid,*psi,*psp; | ^~~ paw_atom_driver.c:85:15: warning: unused variable 'rgrid' [-Wunused-variable] 85 | double *rgrid,*psi,*psp; | ^~~~~ paw_atom_driver.c:84:20: warning: unused variable 'nrl' [-Wunused-variable] 84 | int Ngrid,nrl; | ^~~ paw_atom_driver.c:84:14: warning: unused variable 'Ngrid' [-Wunused-variable] 84 | int Ngrid,nrl; | ^~~~~ paw_atom_driver.c:83:22: warning: unused variable 'p1' [-Wunused-variable] 83 | int i,k,l,p,p1; | ^~ paw_atom_driver.c:83:20: warning: unused variable 'p' [-Wunused-variable] 83 | int i,k,l,p,p1; | ^ paw_atom_driver.c:83:18: warning: unused variable 'l' [-Wunused-variable] 83 | int i,k,l,p,p1; | ^ paw_atom_driver.c:83:16: warning: unused variable 'k' [-Wunused-variable] 83 | int i,k,l,p,p1; | ^ paw_atom_driver.c:83:14: warning: unused variable 'i' [-Wunused-variable] 83 | int i,k,l,p,p1; | ^ paw_atom_driver.c:82:15: warning: unused variable 'nl' [-Wunused-variable] 82 | int *nl; | ^~ paw_atom_driver.c:80:12: warning: unused variable 'over_fourpi' [-Wunused-variable] 80 | double over_fourpi; | ^~~~~~~~~~~ paw_atom.c: In function 'paw_init_paw_atom': paw_atom_driver.c:79:20: warning: unused variable 'zion' [-Wunused-variable] 79 | double zatom,zion; /* local psp parameters */ | ^~~~ paw_atom_driver.c:79:14: warning: unused variable 'zatom' [-Wunused-variable] 79 | double zatom,zion; /* local psp parameters */ | ^~~~~ paw_atom_driver.c:76:14: warning: variable 'rlocal_out' set but not used [-Wunused-but-set-variable] 76 | double rlocal_out; | ^~~~~~~~~~ paw_atom.c:316:13: warning: variable 'rgrid' set but not used [-Wunused-but-set-variable] 316 | double *rgrid; | ^~~~~ paw_atom_driver.c:75:23: warning: variable 'locp_out' set but not used [-Wunused-but-set-variable] 75 | int lmax_out,locp_out; | ^~~~~~~~ paw_atom_driver.c:75:14: warning: variable 'lmax_out' set but not used [-Wunused-but-set-variable] 75 | int lmax_out,locp_out; | ^~~~~~~~ paw_scattering.c: In function 'paw_solve_paw_scattering': paw_scattering.c:110:9: warning: variable 'Ngrid' set but not used [-Wunused-but-set-variable] 110 | int Ngrid; | ^~~~~ paw_basis.c: In function 'paw_init_paw_basis': paw_basis.c:116:13: warning: variable 'rgrid' set but not used [-Wunused-but-set-variable] 116 | double *rgrid; | ^~~~~ paw_orbitals.c: In function 'paw_solve_scattering_orbitals': paw_orbitals.c:453:13: warning: variable 'rgrid' set but not used [-Wunused-but-set-variable] 453 | double *rgrid; | ^~~~~ paw_basis.c: In function 'paw_generate_projectors_vanderbilt': paw_basis.c:645:12: warning: variable 'max_phi' set but not used [-Wunused-but-set-variable] 645 | double max_phi; | ^~~~~~~ paw_basis.c: In function 'paw_generate_projectors_blochl': paw_basis.c:854:14: warning: variable 'test_matrix' set but not used [-Wunused-but-set-variable] 854 | double **test_matrix; | ^~~~~~~~~~~ paw_basis.c:843:12: warning: variable 'max_phi' set but not used [-Wunused-but-set-variable] 843 | double max_phi; | ^~~~~~~ paw_basis.c: In function 'paw_scattering_test': paw_basis.c:1453:9: warning: variable 'Ngrid' set but not used [-Wunused-but-set-variable] 1453 | int Ngrid; | ^~~~~ paw_potential.c: In function 'paw_print_paw_potential_to_file': paw_potential.c:649:9: warning: pointer 'fp' used after 'fclose' [-Wuse-after-free] 649 | fclose(fp); | ^~~~~~~~~~ paw_potential.c:647:9: note: call to 'fclose' here 647 | fclose(fp); | ^~~~~~~~~~ Compiling paw_my_constants.c... Compiling paw_utilities.c... Compiling paw_output.c... Compiling paw_sdir.c... Compiling paw_my_memory.c... paw_output.c: In function 'paw_generate_basis_file': paw_output.c:39:14: warning: variable 'psi_ps0' set but not used [-Wunused-but-set-variable] 39 | double** psi_ps0; | ^~~~~~~ paw_output.c:26:12: warning: variable 'tmp' set but not used [-Wunused-but-set-variable] 26 | double tmp; | ^~~ paw_orbitals.c: In function 'paw_print_orbitals_to_file': paw_orbitals.c:683:26: warning: ' (' directive writing 2 bytes into a region of size between 1 and 20 [-Wformat-overflow=] 683 | sprintf(title,"%s (%f)",nl_name,eigenvalue[i]); | ^~ paw_orbitals.c:683:23: note: assuming directive output of 8 bytes 683 | sprintf(title,"%s (%f)",nl_name,eigenvalue[i]); | ^~~~~~~~~ paw_orbitals.c:683:9: note: 'sprintf' output between 7 and 340 bytes into a destination of size 20 683 | sprintf(title,"%s (%f)",nl_name,eigenvalue[i]); | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ paw_orbitals.c:691:30: warning: ' (' directive writing 2 bytes into a region of size between 1 and 20 [-Wformat-overflow=] 691 | sprintf(title,"%s (%f)",nl_name,eigenvalue[i]); | ^~ paw_orbitals.c:691:27: note: assuming directive output of 8 bytes 691 | sprintf(title,"%s (%f)",nl_name,eigenvalue[i]); | ^~~~~~~~~ paw_orbitals.c:691:13: note: 'sprintf' output between 7 and 340 bytes into a destination of size 20 691 | sprintf(title,"%s (%f)",nl_name,eigenvalue[i]); | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ paw_orbitals.c:729:30: warning: ' (' directive writing 2 bytes into a region of size between 1 and 20 [-Wformat-overflow=] 729 | sprintf(title,"%s (%f)",nl_name,eigenvalue[i]); | ^~ paw_orbitals.c:729:27: note: assuming directive output of 8 bytes 729 | sprintf(title,"%s (%f)",nl_name,eigenvalue[i]); | ^~~~~~~~~ paw_orbitals.c:729:13: note: 'sprintf' output between 7 and 340 bytes into a destination of size 20 729 | sprintf(title,"%s (%f)",nl_name,eigenvalue[i]); | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ paw_basis.c: In function 'paw_print_basis_to_file': paw_basis.c:1217:30: warning: ' (' directive writing 2 bytes into a region of size between 1 and 20 [-Wformat-overflow=] 1217 | sprintf(title,"%s (%f)",nl_name,e_ps[i]); | ^~ paw_basis.c:1217:27: note: assuming directive output of 8 bytes 1217 | sprintf(title,"%s (%f)",nl_name,e_ps[i]); | ^~~~~~~~~ paw_basis.c:1217:13: note: 'sprintf' output between 7 and 340 bytes into a destination of size 20 1217 | sprintf(title,"%s (%f)",nl_name,e_ps[i]); | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ paw_basis.c: In function 'paw_print_basis_test_to_file': paw_basis.c:1299:30: warning: ' (' directive writing 2 bytes into a region of size between 1 and 20 [-Wformat-overflow=] 1299 | sprintf(title,"%s (%f)",nl_name,e_ps[i]); | ^~ paw_basis.c:1299:27: note: assuming directive output of 8 bytes 1299 | sprintf(title,"%s (%f)",nl_name,e_ps[i]); | ^~~~~~~~~ paw_basis.c:1299:13: note: 'sprintf' output between 7 and 340 bytes into a destination of size 20 1299 | sprintf(title,"%s (%f)",nl_name,e_ps[i]); | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.a paw_atom_driver.o paw_atom.o paw_basis.o paw_scattering.o paw_schrodin.o paw_pauli.o paw_orbitals.o paw_kinetic_energy.o paw_potential.o paw_dirac_exchange.o paw_vosko.o paw_hartree.o paw_core.o paw_comp_charge.o paw_ion.o paw_matrix_elements.o paw_pred_cor.o paw_loggrid.o paw_bisect.o paw_error_function.o paw_get_inverse.o paw_my_constants.o paw_utilities.o paw_output.o paw_sdir.o paw_my_memory.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.a Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.a psp_generator_input.o pspsolve.o hgh_parse.o cpi_parse.o teter_parse.o carter_parse.o qmmm_parse.o get_word.o name.o loggrid.o pred_cor.o spline.o grids.o atom.o schrodin.o pauli.o dirac.o zora.o dft.o hartree.o dirac_exchange.o perdew_wang.o perdew_zunger.o vosko.o pbe_exchange.o pbe_correlation.o revpbe_exchange.o revpbe_correlation.o becke_exchange.o lyp_correlation.o hamann.o troullier.o xpansion.o gaussj.o vanderbilt.o xpansion2.o psp1d.o generate_rho_semicore.o debug.o rhamann.o rtroullier.o rpsp.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.a Making all in utilities Making all in paw_utilities Compiling nwpw_filefind.F... Compiling nwpw_scratch.F... Compiling nwpw_list.F... Compiling nwpw_scf_mixing.F... Compiling nwpw_spline.F... Compiling nwpw_interp.F... Compiling kerker_G.F... Compiling cpmd_properties.F... Compiling nwpw_rdf.F... Compiling pair_dist.F... Compiling pair_dist2.F... Compiling pair_distab.F... Compiling auto_corr.F... Compiling generate_unfolded_xyz.F... Compiling matrix.f... Compiling simp.F... Compiling is_sORd.F... Compiling psi_filefind.F... Compiling v_psi_filefind.F... Compiling getfilling.F... pair_distab.F:61:43: 60 | call Parallel_Brdcst_values(MASTER,1,volume) | 2 61 | call Parallel_Brdcst_values(MASTER,9,unita) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) Compiling CIF_write.F... cpmd_properties.F:163:36: 31 | if (.not.btdb_get(rtdb,'nwpw:cpmd_properties',mt_log,1,doit)) | 2 ...... 163 | > mt_dbl,9,unita)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). Compiling densityofstates.F... Compiling MOTION_nframes.F... Compiling spdf_name.F... Compiling cell.F... Compiling cellgeometry.F... Compiling cpsi_data.F... Compiling psi_data.F... Compiling butter.F... Compiling print_elapsed_time.F... Compiling log_integrate.F... Compiling nwpw_parse.F... Compiling nwpw_matrix_invert.F... Compiling analysis_expansion_coef.F... analysis_expansion_coef.F:70:49: 65 | if (.not. btdb_put(rtdb,id,mt_int,1,lorb)) | 2 ...... 70 | if (.not. btdb_put(rtdb,id,mt_dbl,(lorb+1),b0)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). Compiling nwpw_double_factorial.F... Compiling nwpw_kbpp_ray.F... Compiling nwpw_talker.c... cpsi_data.F:529:36: 286 | call ycopy(nsize,psi,1,dbl_mb(shift),1) | 2 ...... 529 | call ycopy(nbrill*neall*nsize,0.0d0,0,dbl_mb(indx1),1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling nwpw_expression.F... Compiling nwpw_emachine.c... Compiling BA_memory.F... Compiling btdb.F... Compiling beom.F... Compiling task_paulsmatrix.F... nwpw_talker.c: In function 'nwpw_talker_': nwpw_talker.c:62:19: warning: unused variable 'valread' [-Wunused-variable] 62 | int sock = 0, valread; | ^~~~~~~ nwpw_talker.c: In function 'nwpw_listener_': nwpw_talker.c:250:19: warning: variable 'valread' set but not used [-Wunused-but-set-variable] 250 | int sock = 0, valread; | ^~~~~~~ Compiling nwpw_cosmo.F... Compiling nwpw_born.F... nwpw_expression.F:79:60: 67 | value = btdb_put(rtdb,rtdb_name,mt_int,1,nemach) | 2 ...... 79 | value = value.and.btdb_put(rtdb,rtdb_name,mt_int,5*nc,code) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) nwpw_expression.F:82:58: 67 | value = btdb_put(rtdb,rtdb_name,mt_int,1,nemach) | 2 ...... 82 | value = value.and.btdb_put(rtdb,rtdb_name,mt_dbl,nf,fconst) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). nwpw_expression.F:143:48: 63 | if (.not.btdb_get(rtdb,rtdb_name,mt_int,1,nemach)) nemach = 0 | 2 ...... 143 | if (.not.btdb_get(rtdb,rtdb_name,mt_log,1,started)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). nwpw_emachine.c: In function 'nwpw_gencode': nwpw_emachine.c:188:40: warning: unused variable 'tmpss' [-Wunused-variable] 188 | char lexpr[500],rexpr[500],tmps[10],tmpss[10]; | ^~~~~ nwpw_emachine.c:188:31: warning: unused variable 'tmps' [-Wunused-variable] 188 | char lexpr[500],rexpr[500],tmps[10],tmpss[10]; | ^~~~ nwpw_emachine.c: In function 'nwpw_emachine': nwpw_emachine.c:482:30: warning: unused variable 'arg4' [-Wunused-variable] 482 | Integer op,arg1,arg2,arg3,arg4,ln1,ln2; | ^~~~ nwpw_emachine.c: In function 'nwpw_fmachine': nwpw_emachine.c:673:30: warning: unused variable 'arg4' [-Wunused-variable] 673 | Integer op,arg1,arg2,arg3,arg4,ln1,ln2; | ^~~~ nwpw_emachine.c: In function 'nwpw_emachine_parse_': nwpw_emachine.c:971:8: warning: unused variable 'i' [-Wunused-variable] 971 | int i; | ^ Compiling nwpw_cdft.F... Compiling nwpw_fftpack3d.F... nwpw_fftpack3d.F:246:21: 50 | call dcffti(nz,tmp(tz)) | 2 ...... 246 | call dcffti(nz,tmp(tz)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). nwpw_fftpack3d.F:250:23: 54 | call jcopy(nz,A(indx),inc3c,tmp,1) | 2 ...... 250 | call jcopy(nz,A(indx),inc3c,tmp,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). nwpw_fftpack3d.F:250:37: 54 | call jcopy(nz,A(indx),inc3c,tmp,1) | 2 ...... 250 | call jcopy(nz,A(indx),inc3c,tmp,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). nwpw_fftpack3d.F:251:24: 55 | call dcfftb(nz,tmp,tmp(tz)) | 2 ...... 251 | call dcfftb(nz,tmp,tmp(tz)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). nwpw_fftpack3d.F:251:28: 55 | call dcfftb(nz,tmp,tmp(tz)) | 2 ...... 251 | call dcfftb(nz,tmp,tmp(tz)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). nwpw_fftpack3d.F:344:24: 175 | call dcfftf(ny,tmp,tmp(ty)) | 2 ...... 344 | call dcfftf(nx,tmp,tmp(tx)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). nwpw_fftpack3d.F:344:28: 175 | call dcfftf(ny,tmp,tmp(ty)) | 2 ...... 344 | call dcfftf(nx,tmp,tmp(tx)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). nwpw_cdft.F:65:32: 51 | if (.not.btdb_get(rtdb,'nwpw:cdft',mt_log,1,cdft_on)) | 2 ...... 65 | > nion,dbl_mb(qcdft(1)))) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). nwpw_born.F:156:60: 148 | if (.not.btdb_get(rtdb,'nwpw:born_relax',mt_log,1,born_relax)) | 2 ...... 156 | if (.not.btdb_get(rtdb,'nwpw:born_dielec',mt_dbl,1,dielec)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). Compiling nwpw_gaunt.F... Compiling nwpw_compcharge.F... Compiling nwpw_gintegrals3.F... Compiling nwpw_xc.F... Compiling nwpw_vosko.F... Compiling nwpw_gga.F... Compiling nwpw_SpecialKummer.F... Compiling nwpw_GaussBessel.F... Compiling nwpw_WGaussian.F... Compiling nwpw_gauss_weights.F... nwpw_cosmo.F:49:50: 49 | if (.not.btdb_get(rtdb,'slv:cosmo',mt_log,1,cosmo_on)) | 1 ...... 558 | if(.not.btdb_get(rtdb,'cosmo:efcc',mt_dbl,3*nefc,qcoord)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). nwpw_cosmo.F:86:57: 86 | if (.not.btdb_get(rtdb,'cosmo:gcds',mt_dbl,1,gcds)) gcds = 0.0d0 | 1 ...... 558 | if(.not.btdb_get(rtdb,'cosmo:efcc',mt_dbl,3*nefc,qcoord)) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) nwpw_cosmo.F:88:56: 88 | if (.not.btdb_get(rtdb,'cosmo:dielec',mt_dbl,1,dielec)) | 1 ...... 558 | if(.not.btdb_get(rtdb,'cosmo:efcc',mt_dbl,3*nefc,qcoord)) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) nwpw_cosmo.F:134:34: 134 | > mt_dbl,1,qthresh)) then | 1 ...... 558 | if(.not.btdb_get(rtdb,'cosmo:efcc',mt_dbl,3*nefc,qcoord)) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) nwpw_cosmo.F:144:34: 144 | > mt_dbl,1,qalpha)) then | 1 ...... 558 | if(.not.btdb_get(rtdb,'cosmo:efcc',mt_dbl,3*nefc,qcoord)) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) nwpw_cosmo.F:180:61: 180 | if(.not.btdb_get(rtdb,'nwpw_cosmo:Qion',mt_dbl,1,Qion)) | 1 ...... 558 | if(.not.btdb_get(rtdb,'cosmo:efcc',mt_dbl,3*nefc,qcoord)) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) nwpw_cosmo.F:182:61: 182 | if(.not.btdb_get(rtdb,'nwpw_cosmo:Qelc',mt_dbl,1,Qelc)) | 1 ...... 558 | if(.not.btdb_get(rtdb,'cosmo:efcc',mt_dbl,3*nefc,qcoord)) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) nwpw_cosmo.F:256:58: 254 | value = btdb_put(rtdb,'nwpw_cosmo:Qt',mt_log,1,(Qt.and.Qt0)) | 2 255 | value = value.and. 256 | > btdb_put(rtdb,'nwpw_cosmo:Qion',mt_dbl,1,Qion) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). nwpw_compcharge.F:1606:55: 974 | > dbl_mb(tmp(1))) | 2 ...... 1606 | call Parallel_shared_vector_zero(.true.,2*npack0,v_smooth) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). nwpw_compcharge.F:2098:34: 754 | call ycopy(nray,0.0d0,0,vlray,1) | 2 ...... 2098 | call ycopy(2*npack0,0.0d0,0,dng_smooth,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). nwpw_compcharge.F:4276:72: 4276 | call ycopy(3*nion_paw,0.0d0,0,dbl_mb(fmult(1))) | 1 Warning: Missing actual argument for argument '_formal_74' at (1) Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.a nwpw_gaunt.o nwpw_compcharge.o nwpw_gintegrals3.o nwpw_xc.o nwpw_vosko.o nwpw_gga.o nwpw_SpecialKummer.o nwpw_GaussBessel.o nwpw_WGaussian.o nwpw_gauss_weights.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.a Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.a nwpw_filefind.o nwpw_scratch.o nwpw_list.o nwpw_scf_mixing.o nwpw_spline.o nwpw_interp.o kerker_G.o cpmd_properties.o nwpw_rdf.o pair_dist.o pair_dist2.o pair_distab.o auto_corr.o generate_unfolded_xyz.o matrix.o simp.o is_sORd.o psi_filefind.o v_psi_filefind.o getfilling.o CIF_write.o densityofstates.o MOTION_nframes.o spdf_name.o cell.o cellgeometry.o cpsi_data.o psi_data.o butter.o print_elapsed_time.o log_integrate.o nwpw_parse.o nwpw_matrix_invert.o analysis_expansion_coef.o nwpw_double_factorial.o nwpw_kbpp_ray.o nwpw_talker.o nwpw_expression.o nwpw_emachine.o BA_memory.o btdb.o beom.o task_paulsmatrix.o nwpw_cosmo.o nwpw_born.o nwpw_cdft.o nwpw_fftpack3d.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.a Making all in unitcell Compiling simulation_cell_input.F... simulation_cell_input.F:411:49: 403 | if (.not. rtdb_put(rtdb,rtdb_name,mt_dbl,9,unita)) | 2 ...... 411 | if (.not. rtdb_put(rtdb,rtdb_name,mt_int,3,ngrid)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). simulation_cell_input.F:430:49: 403 | if (.not. rtdb_put(rtdb,rtdb_name,mt_dbl,9,unita)) | 2 ...... 430 | if (.not. rtdb_put(rtdb,rtdb_name,mt_dbl,1,box_delta)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.a simulation_cell_input.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.a Making all in brillouin_zone Compiling brillouin_zone_input.F... Compiling brillioun.F... brillouin_zone_input.F:157:26: 141 | if (.not. rtdb_put(rtdb,rtdb_name,mt_int,1,num_kvectors)) | 2 ...... 157 | > dbl_mb(kvs(1)))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). brillouin_zone_input.F:272:49: 141 | if (.not. rtdb_put(rtdb,rtdb_name,mt_int,1,num_kvectors)) | 2 ...... 272 | if (.not. rtdb_put(rtdb,rtdb_name,mt_int,3,nn)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) brillouin_zone_input.F:416:49: 141 | if (.not. rtdb_put(rtdb,rtdb_name,mt_int,1,num_kvectors)) | 2 ...... 416 | if (.not. rtdb_put(rtdb,rtdb_name,mt_int,3,nn)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.a brillouin_zone_input.o brillioun.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.a Making all in fractional Compiling fractional.F... Compiling frac_occ_input.F... Compiling frac_occ.F... frac_occ_input.F:126:26: 106 | if (.not. rtdb_put(rtdb,rtdb_name,mt_int,1,norbs)) | 2 ...... 126 | > dbl_mb(occ(1)))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). frac_occ.F:54:26: 31 | if (.not. btdb_get(rtdb,rtdb_name,mt_int,1,num_states)) | 2 ...... 54 | > dbl_mb(occ(1)))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.a fractional.o frac_occ_input.o frac_occ.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.a Making all in linesearch Compiling linesearch.F... Compiling Order_Values.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.a linesearch.o Order_Values.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.a Making all in timing Compiling nwpw_timing.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.a nwpw_timing.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.a Making all in ewald Compiling ewald.F... Compiling ewald_strfac.F... ewald.F:605:11: 605 | do i=ion_nion_qm(1)+1,ion_nion() | 1 Warning: More actual than formal arguments in procedure call at (1) ewald.F:955:52: 792 | > dcpl_mb(s(1))) | 2 ...... 955 | call Parallel_shared_vector_zero(.false.,nion,dbl_mb(fx(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). ewald.F:1179:39: 364 | call ycopy(3*enpack,0.0d0,0,dbl_mb(eG(1)),1) | 2 ...... 1179 | call ycopy((2*enpack),0.0d0,0,dcpl_mb(strf(1)),1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.a ewald.o ewald_strfac.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.a Making all in thermostats Compiling nose-hoover.F... nose-hoover.F:65:52: 62 | if (.not.btdb_get(rtdb,'cpmd:nose_restart',mt_log,1,nosers)) | 2 ...... 65 | if (.not.btdb_get(rtdb,'cpmd:Mchain',mt_int,1,Mchain)) Mchain = 1 | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). nose-hoover.F:238:51: 237 | value = value.and.btdb_put(rtdb,'cpmd:eke0',mt_dbl,1,eke0_init) | 2 238 | > .and.btdb_put(rtdb,'cpmd:Mchain',mt_int,1,Mchain) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.a nose-hoover.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.a Making all in MetaDynamics Compiling metadynamics_input.F... Compiling metadynamics_aux.F... Compiling metadynamics.F... metadynamics_aux.F:227:14: 227 | C1 = metadynamics_coordnumber(sprik,n,m,r0, | 1 Warning: Type mismatch in argument 'rion' at (1); passed REAL(8) to INTEGER(4) metadynamics_aux.F:229:14: 229 | C2 = metadynamics_coordnumber(sprik,n,m,r0, | 1 Warning: Type mismatch in argument 'rion' at (1); passed REAL(8) to INTEGER(4) metadynamics_aux.F:243:20: 243 | C2 = metadynamics_coordnumber(sprik,n,m,r0, | 1 Warning: Type mismatch in argument 'rion' at (1); passed REAL(8) to INTEGER(4) metadynamics_aux.F:255:17: 255 | C2 = metadynamics_coordnumber(sprik,n,m,r0, | 1 Warning: Type mismatch in argument 'rion' at (1); passed REAL(8) to INTEGER(4) metadynamics_aux.F:306:14: 306 | C1 = metadynamics_coordnumber(sprik,n,m,r0, | 1 Warning: Type mismatch in argument 'rion' at (1); passed REAL(8) to INTEGER(4) metadynamics_aux.F:308:14: 308 | C2 = metadynamics_coordnumber(sprik,n,m,r0, | 1 Warning: Type mismatch in argument 'rion' at (1); passed REAL(8) to INTEGER(4) metadynamics_aux.F:336:20: 336 | C2 = metadynamics_coordnumber(sprik,n,m,r0, | 1 Warning: Type mismatch in argument 'rion' at (1); passed REAL(8) to INTEGER(4) metadynamics_aux.F:368:17: 368 | C2 = metadynamics_coordnumber(sprik,n,m,r0, | 1 Warning: Type mismatch in argument 'rion' at (1); passed REAL(8) to INTEGER(4) metadynamics_input.F:272:57: 174 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 272 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,nindxmeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:280:57: 174 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 280 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nparammeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:286:34: 174 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 286 | > nparammeta,dbl_mb(parammeta(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). metadynamics_input.F:300:57: 174 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 300 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nmeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:302:57: 174 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 302 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nxmeta_all) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:378:57: 174 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 378 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,nindxmeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:386:57: 174 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 386 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nparammeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:406:57: 174 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 406 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nmeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:408:57: 174 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 408 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nxmeta_all) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:487:57: 174 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 487 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,nindxmeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:495:57: 174 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 495 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nparammeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:515:57: 174 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 515 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nmeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:517:57: 174 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 517 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nxmeta_all) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:666:57: 174 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 666 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,nindxmeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:674:57: 174 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 674 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nparammeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:694:57: 174 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 694 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nmeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:696:57: 174 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 696 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nxmeta_all) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:795:57: 174 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 795 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,nindxmeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:803:57: 174 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 803 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nparammeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:823:57: 174 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 823 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nmeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:825:57: 174 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 825 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nxmeta_all) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:904:57: 174 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 904 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,nindxmeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:912:57: 174 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 912 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nparammeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:932:57: 174 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 932 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nmeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:934:57: 174 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 934 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nxmeta_all) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:1022:61: 174 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1022 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,nindxmeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:1030:61: 174 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1030 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nparammeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:1050:61: 174 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1050 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nmeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:1052:61: 174 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1052 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nxmeta_all) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:1055:59: 174 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1055 | value=value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,maxmetacount) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:1057:59: 174 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1057 | value=value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,metacount) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:1059:59: 174 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1059 | value=value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,metarayshift) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:1061:59: 174 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1061 | value=value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,metaraycount) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:1064:49: 174 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1064 | > rtdb_put(rtdb,rtdb_name,mt_int,1,maxmetaprintcount) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:1146:57: 174 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1146 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,nindxmeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:1154:57: 174 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1154 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nparammeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:1174:57: 174 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1174 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nmeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:1176:57: 174 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1176 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nxmeta_all) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:1288:57: 174 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1288 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,nindxmeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:1296:57: 174 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1296 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nparammeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:1316:57: 174 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1316 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nmeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:1318:57: 174 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1318 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nxmeta_all) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:1402:57: 174 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1402 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,nindxmeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:1410:57: 174 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1410 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nparammeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:1430:57: 174 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1430 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nmeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:1432:57: 174 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1432 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nxmeta_all) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:1510:57: 174 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1510 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,nindxmeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:1518:57: 174 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1518 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nparammeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:1538:57: 174 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1538 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nmeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:1540:57: 174 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1540 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nxmeta_all) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:1696:57: 174 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1696 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,nindxmeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:1704:57: 174 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1704 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nparammeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:1724:57: 174 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1724 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nmeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:1726:57: 174 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1726 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nxmeta_all) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:1802:57: 174 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1802 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,nindxmeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:1810:57: 174 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1810 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nparammeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:1830:57: 174 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1830 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nmeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:1832:57: 174 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1832 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nxmeta_all) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:1955:57: 174 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1955 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,nindxmeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:1963:57: 174 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1963 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nparammeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:1983:57: 174 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1983 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nmeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:1985:57: 174 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1985 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nxmeta_all) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:2066:57: 174 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 2066 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,nindxmeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:2074:57: 174 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 2074 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nparammeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:2094:57: 174 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 2094 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nmeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:2096:57: 174 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 2096 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nxmeta_all) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics.F:71:51: 44 | if (.not.btdb_get(rtdb,rtdb_name,mt_int,1,maxmetaprintcount)) | 2 ...... 71 | if (.not.btdb_get(rtdb,rtdb_name,mt_dbl,1,dTtempered)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). metadynamics.F:648:41: 625 | value= value.and.btdb_put(rtdb,rtdb_name,mt_int,1,metacount) | 2 ...... 648 | > nxmeta_all,dbl_mb(ymeta(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.a metadynamics_input.o metadynamics_aux.o metadynamics.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.a Making all in TAMD Compiling tamd_input.F... Compiling tamd.F... tamd_input.F:195:47: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 195 | value = rtdb_put(rtdb,rtdb_name,mt_log,1,zfixed) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). tamd_input.F:320:57: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 320 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,nindxmeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tamd_input.F:328:57: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 328 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nparammeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tamd_input.F:348:57: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 348 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nmeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tamd_input.F:350:57: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 350 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nxmeta_all) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tamd_input.F:452:57: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 452 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,nindxmeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tamd_input.F:460:57: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 460 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nparammeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tamd_input.F:480:57: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 480 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nmeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tamd_input.F:482:57: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 482 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nxmeta_all) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tamd_input.F:585:57: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 585 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,nindxmeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tamd_input.F:593:57: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 593 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nparammeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tamd_input.F:613:57: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 613 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nmeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tamd_input.F:615:57: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 615 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nxmeta_all) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tamd_input.F:800:57: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 800 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,nindxmeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tamd_input.F:808:57: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 808 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nparammeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tamd_input.F:828:57: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 828 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nmeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tamd_input.F:830:57: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 830 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nxmeta_all) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tamd_input.F:950:57: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 950 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,nindxmeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tamd_input.F:958:57: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 958 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nparammeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tamd_input.F:978:57: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 978 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nmeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tamd_input.F:980:57: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 980 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nxmeta_all) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tamd_input.F:1084:57: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1084 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,nindxmeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tamd_input.F:1092:57: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1092 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nparammeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tamd_input.F:1112:57: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1112 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nmeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tamd_input.F:1114:57: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1114 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nxmeta_all) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tamd_input.F:1202:61: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1202 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,nindxmeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tamd_input.F:1210:61: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1210 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nparammeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tamd_input.F:1230:61: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1230 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nmeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tamd_input.F:1232:61: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1232 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nxmeta_all) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tamd_input.F:1235:59: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1235 | value=value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,maxmetacount) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tamd_input.F:1237:59: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1237 | value=value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,metacount) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tamd_input.F:1239:59: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1239 | value=value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,metarayshift) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tamd_input.F:1241:59: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1241 | value=value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,metaraycount) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tamd_input.F:1244:49: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1244 | > rtdb_put(rtdb,rtdb_name,mt_int,1,maxmetaprintcount) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tamd_input.F:1326:57: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1326 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,nindxmeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tamd_input.F:1334:57: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1334 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nparammeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tamd_input.F:1354:57: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1354 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nmeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tamd_input.F:1356:57: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1356 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nxmeta_all) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tamd_input.F:1468:57: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1468 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,nindxmeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tamd_input.F:1476:57: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1476 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nparammeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tamd_input.F:1496:57: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1496 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nmeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tamd_input.F:1498:57: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1498 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nxmeta_all) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tamd_input.F:1582:57: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1582 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,nindxmeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tamd_input.F:1590:57: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1590 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nparammeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tamd_input.F:1610:57: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1610 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nmeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tamd_input.F:1612:57: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1612 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nxmeta_all) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tamd_input.F:1711:57: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1711 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,nindxmeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tamd_input.F:1719:57: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1719 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nparammeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tamd_input.F:1739:57: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1739 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nmeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tamd_input.F:1741:57: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1741 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nxmeta_all) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tamd_input.F:1845:57: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1845 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,nindxmeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tamd_input.F:1853:57: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1853 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nparammeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tamd_input.F:1873:57: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1873 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nmeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tamd_input.F:1875:57: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1875 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nxmeta_all) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tamd_input.F:2027:57: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 2027 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,nindxmeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tamd_input.F:2035:57: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 2035 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nparammeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tamd_input.F:2055:57: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 2055 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nmeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tamd_input.F:2057:57: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 2057 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nxmeta_all) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tamd_input.F:2164:57: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 2164 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,nindxmeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tamd_input.F:2172:57: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 2172 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nparammeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tamd_input.F:2192:57: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 2192 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nmeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tamd_input.F:2194:57: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 2194 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nxmeta_all) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tamd.F:66:51: 50 | if (.not.btdb_get(rtdb,rtdb_name,mt_int,1,maxmetaprintcount)) | 2 ...... 66 | if (.not.btdb_get(rtdb,rtdb_name,mt_log,1,zfixed)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). tamd.F:733:57: 707 | value= value.and.btdb_put(rtdb,rtdb_name,mt_int,1,metacount) | 2 ...... 733 | > btdb_put(rtdb,rtdb_name,mt_dbl,nmeta,ztamd) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.a tamd_input.o tamd.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.a Making all in FMM Compiling fmm.F... fmm.F:378:46: 272 | call Parallel_Vector_SumAll(((lmax+1)**2)*(n*n*n),Mlm) | 2 ...... 378 | call Parallel_Vector_SumAll((lmax+1)**2,Llm) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.a fmm.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.a Making all in md_xs Making all in FEFF6L Compiling md_xs_input.F... Compiling feff6Lib.F... Compiling md_xs.F... md_xs_input.F:125:50: 113 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,icenter) | 2 ...... 125 | value = rtdb_put(rtdb,rtdb_name,mt_dbl,1,rmax) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). md_xs_input.F:183:50: 113 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,icenter) | 2 ...... 183 | > rtdb_put(rtdb,rtdb_name,mt_int,2,isteps) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) md_xs.F:1116:30: 994 | call ycopy(2*nr,0.0d0,0,chi_r,1) | 2 ...... 1116 | call ycopy(nkf0,0.0d0,0,dbl_mb(tchi(1)),1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). md_xs.F:127:36: 123 | > mt_dbl,1,temperature)) then | 2 ...... 127 | > mt_int,2,steps)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). md_xs.F:452:51: 450 | if (.not.btdb_get(rtdb,'md_xs:center',mt_int,1,center)) | 2 451 | > center = 1 452 | if (.not.btdb_get(rtdb,'md_xs:rmax',mt_dbl,1,rmax)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.a feff6Lib.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.a Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.a md_xs_input.o md_xs.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.a Making all in nwpwxc Compiling nwpwxc_block.F... Compiling nwpwxc_add.F... Compiling nwpwxc_query.F... Compiling nwpwxc_nwchem.F... Compiling nwpwxc_vdw3d.F... nwpwxc_nwchem.F:256:33: 250 | status=status.and.rtdb_put(rtdb,rtdb_key,MT_INT,1,nwpwxc_num_f) | 2 ...... 256 | > nwpwxc_cam_alpha) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). nwpwxc_nwchem.F:292:46: 250 | status=status.and.rtdb_put(rtdb,rtdb_key,MT_INT,1,nwpwxc_num_f) | 2 ...... 292 | + nwpwxc_num_f,nwpwxc_ids) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) nwpwxc_nwchem.F:295:48: 250 | status=status.and.rtdb_put(rtdb,rtdb_key,MT_INT,1,nwpwxc_num_f) | 2 ...... 295 | + nwpwxc_usr_num,nwpwxc_usr_ids) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) nwpwxc_nwchem.F:366:56: 320 | if (rtdb_get(rtdb,'int:cando_txs',mt_log,1,junk)) then | 2 ...... 366 | status=status.and.rtdb_get(rtdb,rtdb_key,MT_INT,1,nwpwxc_num_f) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). Compiling nwpwxc_eval.F... Compiling nwpwxc_x_att.F... Compiling nwpwxc_x_b88.F... Compiling nwpwxc_x_bnl.F... Compiling nwpwxc_x_camb88.F... Compiling nwpwxc_x_camlsd.F... Compiling nwpwxc_x_campbe.F... Compiling nwpwxc_x_cams12.F... Compiling nwpwxc_x_dirac.F... Compiling nwpwxc_x_gill.F... Compiling nwpwxc_x_hse08.F... Compiling nwpwxc_x_ft97.F... Compiling nwpwxc_x_m05.F... Compiling nwpwxc_x_m06.F... Compiling nwpwxc_x_m11.F... Compiling nwpwxc_x_opt.F... Compiling nwpwxc_x_pbe.F... Compiling nwpwxc_x_rpbe.F... Compiling nwpwxc_x_pkzb99.F... Compiling nwpwxc_x_s12.F... Compiling nwpwxc_x_sogga.F... Compiling nwpwxc_x_tpss03.F... Compiling nwpwxc_x_wpbe.F... Compiling nwpwxc_x_vs98.F... Compiling nwpwxc_c_b95.F... Compiling nwpwxc_c_ft97.F... Compiling nwpwxc_c_lyp.F... Compiling nwpwxc_c_m05.F... Compiling nwpwxc_c_m06.F... Compiling nwpwxc_c_m11.F... Compiling nwpwxc_c_opt.F... Compiling nwpwxc_c_p91.F... Compiling nwpwxc_c_p91_vwn5.F... Compiling nwpwxc_c_pw91lda.F... Compiling nwpwxc_c_sogga.F... Compiling nwpwxc_c_pbe.F... Compiling nwpwxc_c_Mpbe.F... Compiling nwpwxc_c_pkzb99.F... Compiling nwpwxc_c_tpss03.F... Compiling nwpwxc_c_vs98.F... Compiling nwpwxc_c_lsda.F... Compiling nwpwxc_c_vwn1.F... Compiling nwpwxc_c_vwn1_rpa.F... Compiling nwpwxc_c_vwn2.F... Compiling nwpwxc_c_vwn3.F... Compiling nwpwxc_c_vwn4.F... Compiling nwpwxc_c_vwn5.F... Compiling nwpwxc_c_op.F... Compiling nwpwxc_cs00.F... Compiling nwpwxc_vdw3b.F... Compiling nwpwxc_vdw3c.F... Compiling nwpwxcP_xc_b97.c... Compiling nwpwxc_x_b97.F... Compiling nwpwxc_c_b97.F... nwpwxcP_xc_b97.c: In function 'nwpwxcp_c_b97_': nwpwxcP_xc_b97.c:551:21: warning: variable 'Gec_b0' set but not used [-Wunused-but-set-variable] 551 | double Gec_a0=0.0,Gec_b0=0.0; | ^~~~~~ nwpwxcP_xc_b97.c:551:10: warning: variable 'Gec_a0' set but not used [-Wunused-but-set-variable] 551 | double Gec_a0=0.0,Gec_b0=0.0; | ^~~~~~ Compiling nwpwxc_xc_kt1.F... nwpwxc_vdw3c.F:3035:31: 3035 | subroutine nwpwxc_split(str,delims,before,sep) | 1 Warning: Interface mismatch in global procedure 'nwpwxc_split' at (1): INTENT mismatch in argument 'sep' nwpwxc_vdw3c.F:509:43: 377 | if (np.gt.1) call GA_DGOP(9+MSGDBL,e6,1,'+') | 2 ...... 509 | if (np.gt.1) call GA_DGOP(9+MSGDBL,cc6ab,n*n,'+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) nwpwxc_vdw3c.F:612:43: 377 | if (np.gt.1) call GA_DGOP(9+MSGDBL,e6,1,'+') | 2 ...... 612 | if (np.gt.1) call GA_DGOP(9+MSGDBL,cc6ab,n*n,'+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) nwpwxc_vdw3c.F:1311:41: 377 | if (np.gt.1) call GA_DGOP(9+MSGDBL,e6,1,'+') | 2 ...... 1311 | if (np.gt.1) call GA_DGOP(9+MSGDBL,sigma,9,'+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) nwpwxc_vdw3c.F:1312:41: 377 | if (np.gt.1) call GA_DGOP(9+MSGDBL,e6,1,'+') | 2 ...... 1312 | if (np.gt.1) call GA_DGOP(9+MSGDBL,g,3*n,'+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) nwpwxc_vdw3c.F:1736:41: 377 | if (np.gt.1) call GA_DGOP(9+MSGDBL,e6,1,'+') | 2 ...... 1736 | if (np.gt.1) call GA_DGOP(9+MSGDBL,c6save,n*(n+1)/2,'+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) nwpwxc_vdw3c.F:1738:41: 377 | if (np.gt.1) call GA_DGOP(9+MSGDBL,e6,1,'+') | 2 ...... 1738 | if (np.gt.1) call GA_DGOP(9+MSGDBL,dc6ij,n*n,'+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) nwpwxc_vdw3c.F:2381:41: 377 | if (np.gt.1) call GA_DGOP(9+MSGDBL,e6,1,'+') | 2 ...... 2381 | if (np.gt.1) call GA_DGOP(9+MSGDBL,dc6i,n,'+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) nwpwxc_vdw3c.F:2382:41: 377 | if (np.gt.1) call GA_DGOP(9+MSGDBL,e6,1,'+') | 2 ...... 2382 | if (np.gt.1) call GA_DGOP(9+MSGDBL,drij,drijsize,'+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-4) nwpwxc_vdw3c.F:2440:41: 377 | if (np.gt.1) call GA_DGOP(9+MSGDBL,e6,1,'+') | 2 ...... 2440 | if (np.gt.1) call GA_DGOP(9+MSGDBL,g,3*n,'+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) nwpwxc_vdw3b.F:1337:6: 1337 | FUNCTION nwpwxc_READAA(A,ISTART,IEND,IEND2) | ^ Warning: '__result_nwpwxc_readaa' is used uninitialized [-Wuninitialized] nwpwxc_vdw3c.F:2483:41: 377 | if (np.gt.1) call GA_DGOP(9+MSGDBL,e6,1,'+') | 2 ...... 2483 | if (np.gt.1) call GA_DGOP(9+MSGDBL,sigma,9,'+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) Compiling nwpwxc_c_spbe.F... Compiling nwpwxc_x_ssbD_1.F... Compiling nwpwxc_c_perdew81.F... Compiling nwpwxc_c_perdew86.F... Compiling nwpwxc_x_pw91.F... Compiling nwpwxc_x_pw6.F... nwpwxcP_xc_b97.c:641:13: warning: 'Gec_a0_ra' may be used uninitialized [-Wmaybe-uninitialized] 641 | Gec_ab_ra = Gec_ab_ra - Gec_a0_ra; | ~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~ nwpwxcP_xc_b97.c:552:10: note: 'Gec_a0_ra' was declared here 552 | double Gec_a0_ra,Gec_a0_rara; | ^~~~~~~~~ nwpwxcP_xc_b97.c:642:13: warning: 'Gec_b0_rb' may be used uninitialized [-Wmaybe-uninitialized] 642 | Gec_ab_rb = Gec_ab_rb - Gec_b0_rb; | ~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~ nwpwxcP_xc_b97.c:553:10: note: 'Gec_b0_rb' was declared here 553 | double Gec_b0_rb,Gec_b0_rbrb; | ^~~~~~~~~ Compiling nwpwxc_x_b86b.F... Compiling nwpwxc_x_scan.F... Compiling nwpwxc_c_scan.F... ./build_dftd3a.sh using existing dftd3.tgz patching file nwpwxc_vdw3a.F Compiling nwpwxc_vdw3a.F... nwpwxc_vdw3a.F:1785:41: 1709 | if (np.gt.1) call GA_DGOP(9+MSGDBL,e6,1,'+') | 2 ...... 1785 | if (np.gt.1) call GA_DGOP(9+MSGDBL,cc6ab,n*n,'+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) nwpwxc_vdw3a.F:1786:41: 1709 | if (np.gt.1) call GA_DGOP(9+MSGDBL,e6,1,'+') | 2 ...... 1786 | if (np.gt.1) call GA_DGOP(9+MSGDBL,r2ab,n*n,'+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) nwpwxc_vdw3a.F:1787:41: 1709 | if (np.gt.1) call GA_DGOP(9+MSGDBL,e6,1,'+') | 2 ...... 1787 | if (np.gt.1) call GA_DGOP(9+MSGDBL,dmp,n*n,'+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) nwpwxc_vdw3a.F:2373:41: 1788 | if (np.gt.1) call GA_IGOP(9+MSGINT,icomp,n*n,'+') | 2 ...... 2373 | if (np.gt.1) call GA_IGOP(9+MSGINT,iabccalc,n*(n+1)/2,'+') | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/INTEGER(2)). nwpwxc_vdw3a.F:2458:41: 1709 | if (np.gt.1) call GA_DGOP(9+MSGDBL,e6,1,'+') | 2 ...... 2458 | if (np.gt.1) call GA_DGOP(9+MSGDBL,r2abc,n*(n+1)/2,'+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) nwpwxc_vdw3a.F:2459:41: 1709 | if (np.gt.1) call GA_DGOP(9+MSGDBL,e6,1,'+') | 2 ...... 2459 | if (np.gt.1) call GA_DGOP(9+MSGDBL,r3abc,n*(n+1)/2,'+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) nwpwxc_vdw3a.F:2460:41: 1709 | if (np.gt.1) call GA_DGOP(9+MSGDBL,e6,1,'+') | 2 ...... 2460 | if (np.gt.1) call GA_DGOP(9+MSGDBL,c6abc,n*(n+1)/2,'+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) nwpwxc_vdw3a.F:2461:41: 1709 | if (np.gt.1) call GA_DGOP(9+MSGDBL,e6,1,'+') | 2 ...... 2461 | if (np.gt.1) call GA_DGOP(9+MSGDBL,dc6ij,n*n,'+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) nwpwxc_vdw3a.F:2564:41: 1709 | if (np.gt.1) call GA_DGOP(9+MSGDBL,e6,1,'+') | 2 ...... 2564 | if (np.gt.1) call GA_DGOP(9+MSGDBL,dc6i,n,'+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) nwpwxc_vdw3a.F:2565:41: 1709 | if (np.gt.1) call GA_DGOP(9+MSGDBL,e6,1,'+') | 2 ...... 2565 | if (np.gt.1) call GA_DGOP(9+MSGDBL,drij,n*(n+1)/2,'+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) nwpwxc_vdw3a.F:2605:41: 1709 | if (np.gt.1) call GA_DGOP(9+MSGDBL,e6,1,'+') | 2 ...... 2605 | if (np.gt.1) call GA_DGOP(9+MSGDBL,g,3*n,'+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.a nwpwxc_block.o nwpwxc_add.o nwpwxc_query.o nwpwxc_nwchem.o nwpwxc_vdw3d.o nwpwxc_eval.o nwpwxc_x_att.o nwpwxc_x_b88.o nwpwxc_x_bnl.o nwpwxc_x_camb88.o nwpwxc_x_camlsd.o nwpwxc_x_campbe.o nwpwxc_x_cams12.o nwpwxc_x_dirac.o nwpwxc_x_gill.o nwpwxc_x_hse08.o nwpwxc_x_ft97.o nwpwxc_x_m05.o nwpwxc_x_m06.o nwpwxc_x_m11.o nwpwxc_x_opt.o nwpwxc_x_pbe.o nwpwxc_x_rpbe.o nwpwxc_x_pkzb99.o nwpwxc_x_s12.o nwpwxc_x_sogga.o nwpwxc_x_tpss03.o nwpwxc_x_wpbe.o nwpwxc_x_vs98.o nwpwxc_c_b95.o nwpwxc_c_ft97.o nwpwxc_c_lyp.o nwpwxc_c_m05.o nwpwxc_c_m06.o nwpwxc_c_m11.o nwpwxc_c_opt.o nwpwxc_c_p91.o nwpwxc_c_p91_vwn5.o nwpwxc_c_pw91lda.o nwpwxc_c_sogga.o nwpwxc_c_pbe.o nwpwxc_c_Mpbe.o nwpwxc_c_pkzb99.o nwpwxc_c_tpss03.o nwpwxc_c_vs98.o nwpwxc_c_lsda.o nwpwxc_c_vwn1.o nwpwxc_c_vwn1_rpa.o nwpwxc_c_vwn2.o nwpwxc_c_vwn3.o nwpwxc_c_vwn4.o nwpwxc_c_vwn5.o nwpwxc_c_op.o nwpwxc_cs00.o nwpwxc_vdw3b.o nwpwxc_vdw3c.o nwpwxcP_xc_b97.o nwpwxc_x_b97.o nwpwxc_c_b97.o nwpwxc_xc_kt1.o nwpwxc_c_spbe.o nwpwxc_x_ssbD_1.o nwpwxc_c_perdew81.o nwpwxc_c_perdew86.o nwpwxc_x_pw91.o nwpwxc_x_pw6.o nwpwxc_x_b86b.o nwpwxc_x_scan.o nwpwxc_c_scan.o nwpwxc_vdw3a.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.a Making all in libraryps Compiling nwpw_library.F... Compiling nwpw_libfile.F... Compiling nwpw_set_library.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.a nwpw_library.o nwpw_libfile.o nwpw_set_library.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.a Making all in pspw Compiling task_pspw.F... Making all in lib Making all in psi Compiling dipole.F... Compiling dipole_efield.F... Compiling orthocheck.f... Compiling psi.F... Compiling psi_spin2.F... Compiling geodesic.F... Compiling geodesic2.F... Compiling Grassman.F... Compiling psi_dmatrix.F... Compiling psi_read.F... Compiling psi_write.F... Compiling rho_write.F... Compiling rho_read.F... Compiling v_psi_read.F... Compiling v_psi_write.F... Compiling psi_new.F... Compiling v_psi_new.F... Compiling psi_history.F... Compiling psi_write_filename.F... Compiling psi_read_filename.F... Compiling polarizability.F... v_psi_write.F:101:26: 100 | call iwrite(6,version,1) | 2 101 | call iwrite(6,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) v_psi_write.F:104:26: 100 | call iwrite(6,version,1) | 2 ...... 104 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) rho_write.F:90:26: 89 | call iwrite(6,version,1) | 2 90 | call iwrite(6,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) v_psi_read.F:89:22: 88 | call iread(5,version,1) | 2 89 | call iread(5,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) v_psi_read.F:92:22: 88 | call iread(5,version,1) | 2 ...... 92 | call iread(5,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) v_psi_read.F:100:56: 98 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) | 2 99 | msglen = 3 100 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) v_psi_read.F:107:56: 98 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) | 2 ...... 107 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_write_filename.F:92:26: 91 | call iwrite(6,version,1) | 2 92 | call iwrite(6,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_write_filename.F:95:26: 91 | call iwrite(6,version,1) | 2 ...... 95 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_write_filename.F:243:26: 91 | call iwrite(6,version,1) | 2 ...... 243 | call iwrite(6,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_write_filename.F:246:26: 91 | call iwrite(6,version,1) | 2 ...... 246 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) rho_read.F:82:25: 81 | call iread(5,version,1) | 2 82 | call iread(5,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) rho_read.F:104:56: 95 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,n) | 2 ...... 104 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Grassman.F:805:21: 142 | call ycopy(2*n*nfft3d,A,1,C,1) | 2 ...... 805 | call ycopy(n*n,0.0d0,0,MM,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). Grassman.F:805:29: 142 | call ycopy(2*n*nfft3d,A,1,C,1) | 2 ...... 805 | call ycopy(n*n,0.0d0,0,MM,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). psi_read.F:93:25: 92 | call iread(5,version,1) | 2 93 | call iread(5,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_read.F:96:25: 92 | call iread(5,version,1) | 2 ...... 96 | call iread(5,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_read.F:117:56: 108 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,n) | 2 ...... 117 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_read.F:123:56: 108 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,n) | 2 ...... 123 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_read.F:290:22: 92 | call iread(5,version,1) | 2 ...... 290 | call iread(5,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_read.F:293:22: 92 | call iread(5,version,1) | 2 ...... 293 | call iread(5,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_read.F:301:56: 108 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,n) | 2 ...... 301 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_read.F:307:56: 108 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,n) | 2 ...... 307 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling berry_phase_pol.F... psi_read.F:472:22: 92 | call iread(5,version,1) | 2 ...... 472 | call iread(5,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_read.F:475:22: 92 | call iread(5,version,1) | 2 ...... 475 | call iread(5,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_read.F:483:56: 108 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,n) | 2 ...... 483 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_read.F:489:56: 108 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,n) | 2 ...... 489 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_read.F:655:22: 92 | call iread(5,version,1) | 2 ...... 655 | call iread(5,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_read.F:658:22: 92 | call iread(5,version,1) | 2 ...... 658 | call iread(5,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_read.F:667:56: 108 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,n) | 2 ...... 667 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_read.F:673:56: 108 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,n) | 2 ...... 673 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_read_filename.F:76:22: 75 | call iread(5,version,1) | 2 76 | call iread(5,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_read_filename.F:79:22: 75 | call iread(5,version,1) | 2 ...... 79 | call iread(5,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_read_filename.F:87:56: 85 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) | 2 86 | msglen = 3 87 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_read_filename.F:93:56: 85 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) | 2 ...... 93 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_read_filename.F:235:25: 75 | call iread(5,version,1) | 2 ...... 235 | call iread(5,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_read_filename.F:238:25: 75 | call iread(5,version,1) | 2 ...... 238 | call iread(5,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_read_filename.F:259:56: 85 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) | 2 ...... 259 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_read_filename.F:265:56: 85 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) | 2 ...... 265 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_dmatrix.F:338:20: 222 | call ycopy(n2ft3d*neall,psi_r,1,psi_r2,1) | 2 ...... 338 | call ycopy(nn,0.0d0,0,dbl_mb(v0(1)),1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) psi_dmatrix.F:269:22: 222 | call ycopy(n2ft3d*neall,psi_r,1,psi_r2,1) | 2 ...... 269 | call ycopy(np_i,0.0d0,0,dbl_mb(maxsum0(1)),1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) psi_new.F:138:42: 134 | > 'nwpw:lcao_iterations',mt_int,1,lcao_iterations)) | 2 ...... 138 | > 'nwpw:lcao_print',mt_log,1,lcao_print)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). psi_write.F:105:26: 104 | call iwrite(6,version,1) | 2 105 | call iwrite(6,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_write.F:108:26: 104 | call iwrite(6,version,1) | 2 ...... 108 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_write.F:264:26: 104 | call iwrite(6,version,1) | 2 ...... 264 | call iwrite(6,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_write.F:267:26: 104 | call iwrite(6,version,1) | 2 ...... 267 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_write.F:425:26: 104 | call iwrite(6,version,1) | 2 ...... 425 | call iwrite(6,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_write.F:428:26: 104 | call iwrite(6,version,1) | 2 ...... 428 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_write.F:583:26: 104 | call iwrite(6,version,1) | 2 ...... 583 | call iwrite(6,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_write.F:586:26: 104 | call iwrite(6,version,1) | 2 ...... 586 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling rho_symmetrizer.F... psi.F:5852:40: 5606 | > rho,dbl_mb(rho_ptr)) | 2 ...... 5852 | > dcpl_mb(psi2(1)), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). psi.F:5853:40: 5606 | > rho,dbl_mb(rho_ptr)) | 2 ...... 5853 | > dcpl_mb(psi1(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). psi.F:1151:43: 1151 | call Pack_c_Copy(1,dcpl_mb(psig_ptr),dbl_mb(psig_r(1))) | 1 ...... 12122 | call Pack_c_Copy(1,dcpl_mb(psii_ptr),orbi) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). psi.F:1183:72: 1183 | > dbl_mb(hpsig_r(1)),dbl_mb(hpsie_r(1))) | 1 Warning: Type mismatch in argument 'vcc' at (1); passed REAL(8) to COMPLEX(8) psi.F:1202:72: 1202 | > dbl_mb(hpsie_r(1))) | 1 Warning: Type mismatch in argument 'vcc' at (1); passed REAL(8) to COMPLEX(8) psi.F:1234:72: 1234 | > dbl_mb(hpsig_r(1)),dbl_mb(hpsie_r(1))) | 1 Warning: Type mismatch in argument 'vcc' at (1); passed REAL(8) to COMPLEX(8) psi.F:1259:72: 1259 | > dbl_mb(hpsie_r(1))) | 1 Warning: Type mismatch in argument 'vcc' at (1); passed REAL(8) to COMPLEX(8) psi.F:1338:72: 1338 | > maxerror) | 1 Warning: Type mismatch in argument 'vcc' at (1); passed REAL(8) to COMPLEX(8) psi.F:3010:72: 3010 | call psi_H1psi(ispin,neq,npack1,n2ft3d,psig,psig_r,hpsig) | 1 Warning: Type mismatch in argument 'h1psi' at (1); passed COMPLEX(8) to REAL(8) psi.F:3033:72: 3033 | call psi_H1psi(ispin,neq,npack1,n2ft3d,psie,psie_r,hpsie) | 1 Warning: Type mismatch in argument 'h1psi' at (1); passed COMPLEX(8) to REAL(8) psi.F:3138:33: 1152 | call Pack_c_unpack(1,dbl_mb(psig_r(1))) | 2 ...... 3138 | call Pack_c_unpack(0,vcc) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). psi.F:3139:33: 1153 | call D3dB_cr_fft3b(1,dbl_mb(psig_r(1))) | 2 ...... 3139 | call D3dB_cr_fft3b(1,vcc) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). psi.F:3253:28: 3140 | call D3dB_r_Copy(1,vcc,vcgg) | 2 ...... 3253 | call D3dB_r_Copy(1,vcee,vc) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). psi.F:3260:45: 3165 | call D3dB_rr_daxpy(1,-0.5d0,vcc,vcge) | 2 ...... 3260 | call D3dB_rr_daxpy(1,(-2.0d0*c1*c2),vctmp,vc) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). psi.F:3363:31: 3363 | call Pack_c_SMul(1,scal1,vc,dEdpsie) | 1 ...... 5048 | > dcpl_mb(psi_ptr+(i-1)*npack1), | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). psi.F:2216:72: 2216 | call psi_H1psi(ispin,neq,npack1,n2ft3d,psig,psig_r,hpsig) | 1 Warning: Type mismatch in argument 'h1psi' at (1); passed COMPLEX(8) to REAL(8) psi.F:2277:72: 2277 | call psi_H1psi(ispin,neq,npack1,n2ft3d,psig,psig_r,hpsig) | 1 Warning: Type mismatch in argument 'h1psi' at (1); passed COMPLEX(8) to REAL(8) psi.F:2323:28: 2323 | call D3dB_c_Copy(1,vcc,vcee) | 1 ...... 3028 | call D3dB_c_Copy(1,psihomo_r,psig_r) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). psi.F:3456:72: 3456 | call psi_H1psi(ispin,neq,npack1,n2ft3d,psig,psig_r,h1psig) | 1 Warning: Type mismatch in argument 'h1psi' at (1); passed COMPLEX(8) to REAL(8) psi.F:3457:72: 3457 | call psi_H1psi(ispin,neq,npack1,n2ft3d,psie,psie_r,h1psie) | 1 Warning: Type mismatch in argument 'h1psi' at (1); passed COMPLEX(8) to REAL(8) psi.F:2563:72: 2563 | call psi_H1psi(ispin,neq,npack1,n2ft3d,psig,psig_r,h1psig) | 1 Warning: Type mismatch in argument 'h1psi' at (1); passed COMPLEX(8) to REAL(8) psi.F:2564:72: 2564 | call psi_H1psi(ispin,neq,npack1,n2ft3d,psie,psie_r,h1psie) | 1 Warning: Type mismatch in argument 'h1psi' at (1); passed COMPLEX(8) to REAL(8) psi.F:1940:72: 1940 | call psi_H1psi(ispin,neq,npack1,n2ft3d,psig,psig_r,dEdpsie) | 1 Warning: Type mismatch in argument 'h1psi' at (1); passed COMPLEX(8) to REAL(8) psi.F:1941:72: 1941 | call psi_H1psi(ispin,neq,npack1,n2ft3d,psie,psie_r,h1psie) | 1 Warning: Type mismatch in argument 'h1psi' at (1); passed COMPLEX(8) to REAL(8) psi.F:3717:42: 3717 | > dbl_mb(v_field(1))) | 1 ...... 4333 | > 2*npack1,dcpl_mb(etmp(1))) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). psi.F:6628:42: 4492 | > dcpl_mb(psi1(1) +(i-1)*npack1), | 2 ...... 6628 | call Pack_cc_dot(0,dcpl_mb(dng1(1)),dbl_mb(vltmp(1)),elocal) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). psi.F:10351:21: 4251 | call daxpy_omp(2*npack1,1.0d0,dcpl_mb(etmp(1)),1,Horb,1) | 2 ...... 10351 | > dbl_mb(rho0(1)),1,dbl_mb(rho2(1)),1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). psi.F:10351:39: 4251 | call daxpy_omp(2*npack1,1.0d0,dcpl_mb(etmp(1)),1,Horb,1) | 2 ...... 10351 | > dbl_mb(rho0(1)),1,dbl_mb(rho2(1)),1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). psi.F:11404:50: 10499 | > mt_log,1,psi_nogrid)) | 2 ...... 11404 | if (.not.btdb_get(rtdb,'dos:alpha',mt_dbl,1,alpha)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). psi.F:11982:38: 3133 | call D3dB_r_SMul1(1,scal1,rhogg) | 2 ...... 11982 | call D3dB_r_SMul1(1,scal2,dcpl_mb(dnij(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). psi.F:11983:28: 3089 | call coulomb2_v(rhogg,vcgg) | 2 ...... 11983 | call coulomb2_v(dcpl_mb(dnij(1)),dcpl_mb(vij(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). psi.F:11983:45: 3089 | call coulomb2_v(rhogg,vcgg) | 2 ...... 11983 | call coulomb2_v(dcpl_mb(dnij(1)),dcpl_mb(vij(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). psi.F:11990:33: 3134 | call D3dB_rc_fft3f(1,rhogg) | 2 ...... 11990 | call D3dB_rc_fft3f(1,dcpl_mb(dnij(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). psi.F:11991:31: 3135 | call Pack_c_pack(0,rhogg) | 2 ...... 11991 | call Pack_c_pack(0,dcpl_mb(dnij(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). psi.F:11993:27: 3137 | call coulomb_v(rhogg,vcc) | 2 ...... 11993 | call coulomb_v(dcpl_mb(dnij(1)),dcpl_mb(vhij(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). psi.F:11997:36: 3162 | call coulomb_screened_v(rhoge,vcc) | 2 ...... 11997 | call coulomb_screened_v(dcpl_mb(dnij(1)),dcpl_mb(vij(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). psi.F:12018:34: 3094 | call D3dB_rr_dot(1,rhogg,vcgg,ehartr) | 2 ...... 12018 | call D3dB_rr_dot(1,dcpl_mb(dnij(1)),dcpl_mb(vij(1)),e2) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). psi.F:12018:51: 3094 | call D3dB_rr_dot(1,rhogg,vcgg,ehartr) | 2 ...... 12018 | call D3dB_rr_dot(1,dcpl_mb(dnij(1)),dcpl_mb(vij(1)),e2) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). psi.F:10902:72: 10902 | return | ^ Warning: '__result_psi_2epsi_gradients' is used uninitialized [-Wuninitialized] psi.F:10847:42: 10847 | logical function psi_2epsi_gradients(gn) | ^ note: '__result_psi_2epsi_gradients' was declared here Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.a dipole.o dipole_efield.o orthocheck.o psi.o psi_spin2.o geodesic.o geodesic2.o Grassman.o psi_dmatrix.o psi_read.o psi_write.o rho_write.o rho_read.o v_psi_read.o v_psi_write.o psi_new.o v_psi_new.o psi_history.o psi_write_filename.o psi_read_filename.o polarizability.o berry_phase_pol.o rho_symmetrizer.o ar: creating /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.a ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.a Making all in electron Compiling psi_H.F... Compiling psi_Hv4.F... Compiling electron.F... psi_H.F:113:42: 107 | > dbl_mb(Hpsi_r(1))) | 2 ...... 113 | > 2*nfft3d,dcpl_mb(vall(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). psi_Hv4.F:112:39: 104 | > dbl_mb(Hpsi_r(1))) | 2 ...... 112 | > dcpl_mb(vall(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). psi_Hv4.F:611:34: 608 | call ycopy(n2ft3d,0.0d0,0,dbl_mb(Horb_r(1)),1) | 2 ...... 611 | call ycopy(2*nfft3d,0.0d0,0,dcpl_mb(vpsi(1)),1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). electron.F:2375:25: 2143 | call Pack_c_Copy(1,psi_k(1+(n-1)*npack1), | 2 ...... 2375 | call Pack_c_Copy(0,dbl_mb(tmp1(1)),dng) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). electron.F:2375:41: 2144 | > dbl_mb(psi_r(1)+(n-1)*n2ft3d)) | 2 ...... 2375 | call Pack_c_Copy(0,dbl_mb(tmp1(1)),dng) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). electron.F:477:22: 477 | > dbl_mb(xce(1)), | 1 ...... 977 | > dcpl_mb(vc(1)), | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). electron.F:2475:29: 2450 | > call D3dB_rr_Sum2(1,dbl_mb(v_field(1)),dbl_mb(vall(1))) | 2 ...... 2475 | call D3dB_rr_Sum2(1,dcpl_mb(vc(1)),dbl_mb(vall(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). electron.F:2636:28: 1369 | > dcpl_mb(Hpsi_k(1)), | 2 ...... 2636 | > 4*nfft3d,dbl_mb(vall(1)),vall_out) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). electron.F:2636:44: 1370 | > Hpsi_k_new) | 2 ...... 2636 | > 4*nfft3d,dbl_mb(vall(1)),vall_out) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). electron.F:2775:51: 2200 | call Parallel_shared_vector_zero(.true.,2*n2ft3d,dn) | 2 ...... 2775 | > 2*npack0,dcpl_mb(vc(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.a psi_H.o psi_Hv4.o electron.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.a Making all in ke Compiling ke.F... ke.F:476:72: 476 | if (.not. value) call errquit('out of stack memory',0) | 1 Warning: Missing actual argument for argument '_formal_10' at (1) ke.F:557:72: 557 | if (.not. value) call errquit('error popping stack memory',0) | 1 Warning: Missing actual argument for argument '_formal_10' at (1) Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.a ke.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.a Making all in coulomb Compiling coulomb.F... Compiling coulomb2.F... Compiling coulomb_screened.F... Compiling coulomb_screened_small.F... Compiling coulomb_filter.F... coulomb2.F:399:27: 285 | call D3dB_rc_fft3f(2,dbl_mb(glr(1))) | 2 ...... 399 | call D3dB_rc_fft3f(2,dcpl_mb(tmpx(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). coulomb_screened_small.F:83:32: 82 | call ycopy(2*nfft3d,0.0d0,0,dcpl_mb(gk(1)),1) | 2 83 | call ycopy(nfft3d,0.0d0,0,dbl_mb(gk2(1)),1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). coulomb_screened_small.F:521:25: 471 | call Pack_ct_Sqr(2,dng,dbl_mb(tmp1(1))) | 2 ...... 521 | call Pack_ct_Sqr(2,dng,real_mb(tmp1(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(4)/COMPLEX(8)). coulomb_screened_small.F:521:29: 471 | call Pack_ct_Sqr(2,dng,dbl_mb(tmp1(1))) | 2 ...... 521 | call Pack_ct_Sqr(2,dng,real_mb(tmp1(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/REAL(8)). coulomb_screened_small.F:522:25: 472 | call Pack_tt_dot(2,dbl_mb(tmp1(1)),dbl_mb(vc_indx),ec) | 2 ...... 522 | call Pack_tt_dot(2,real_mb(tmp1(1)),real_mb(svc_indx),ec) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/REAL(8)). coulomb_screened_small.F:522:42: 472 | call Pack_tt_dot(2,dbl_mb(tmp1(1)),dbl_mb(vc_indx),ec) | 2 ...... 522 | call Pack_tt_dot(2,real_mb(tmp1(1)),real_mb(svc_indx),ec) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/REAL(8)). coulomb_screened_small.F:522:60: 472 | call Pack_tt_dot(2,dbl_mb(tmp1(1)),dbl_mb(vc_indx),ec) | 2 ...... 522 | call Pack_tt_dot(2,real_mb(tmp1(1)),real_mb(svc_indx),ec) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/REAL(8)). coulomb_screened.F:83:32: 82 | call ycopy(2*nfft3d,0.0d0,0,dcpl_mb(gk(1)),1) | 2 83 | call ycopy(nfft3d,0.0d0,0,dbl_mb(gk2(1)),1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). coulomb_screened.F:801:72: 801 | call sub_coulomb_screened_init_print(dcpl_mb(tmp1(1)),rcut,pp) | 1 Warning: Type mismatch in argument 'vc' at (1); passed COMPLEX(8) to REAL(8) coulomb_screened.F:1051:24: 82 | call ycopy(2*nfft3d,0.0d0,0,dcpl_mb(gk(1)),1) | 2 ...... 1051 | call ycopy(n2ft3d,dcpl_mb(gk(1)), 1,dbl_mb(gr(1)), 1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). coulomb_screened.F:1080:32: 149 | call D3dB_r_SMul1(1,scal1,dcpl_mb(gk(1))) | 2 ...... 1080 | call D3dB_r_SMul1(1,scal1,dbl_mb(gr(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.a coulomb.o coulomb2.o coulomb_screened.o coulomb_screened_small.o coulomb_filter.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.a Making all in exchange-correlation Making all in vdw-DF Compiling v_bwexc_all.F... Compiling v_exc.F... Compiling v_dirac.F... Compiling v_mexc.F... Compiling v_bwexc.F... Compiling v_bwexc_euv.F... Compiling nwpw_meta_gga.F... Compiling pbe96.f... Compiling pbesol.f... Compiling revpbe.f... Compiling blyp.f... Compiling b3lyp.F... Compiling bnl2007_x.F... Compiling hsepbe.F... Compiling beef_gga.f... Compiling pw92c.f... Compiling vs98.f... Compiling tpss03.f... Compiling scan.f... Compiling r2scan.f... nwpw_meta_gga.F:163:39: 45 | > dbl_mb(dfdtau(1))) | 2 ...... 163 | > dcpl_mb(dpsi(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). nwpw_meta_gga.F:290:36: 190 | call D3dB_r_Zero_Ends(1,dbl_mb(tau(1)+(ms-1)*n2ft3d)) | 2 ...... 290 | call D3dB_r_Zero_Ends(1,dcpl_mb(dpsi(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Compiling pw91c.f... Compiling pbe96x.f... Compiling pbe96c.f... Compiling m06.f... Compiling m06-l.f... Compiling vdw-DF.F... Compiling vdw_DF_kernel.F... Compiling vdw_DF_get_qmesh_filename.F... vdw-DF.F:609:43: 609 | call D1dB_Vector_SumAll(2*Nqs*nfft3d,ufunc) | 1 ...... 683 | call D1dB_Vector_SumAll(n2ft3d,tmpexc) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). vdw-DF.F:358:72: 358 | > dbl_mb(theta(1)),dbl_mb(ufunc(1))) | 1 Warning: Type mismatch in argument 'theta' at (1); passed REAL(8) to COMPLEX(8) vdw-DF.F:358:72: 358 | > dbl_mb(theta(1)),dbl_mb(ufunc(1))) | 1 Warning: Type mismatch in argument 'ufunc' at (1); passed REAL(8) to COMPLEX(8) Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.a vdw-DF.o vdw_DF_kernel.o vdw_DF_get_qmesh_filename.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.a Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.a v_bwexc_all.o v_exc.o v_dirac.o v_mexc.o v_bwexc.o v_bwexc_euv.o nwpw_meta_gga.o pbe96.o pbesol.o revpbe.o blyp.o b3lyp.o bnl2007_x.o hsepbe.o beef_gga.o pw92c.o vs98.o tpss03.o scan.o r2scan.o pw91c.o pbe96x.o pbe96c.o m06.o m06-l.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.a Making all in sic Compiling pspw_sic.F... pspw_sic.F:92:37: 34 | if (.not.btdb_get(rtdb,'pspw:SIC_all',mt_log,1,sicall)) | 2 ...... 92 | > mt_dbl,1,rcut)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.a pspw_sic.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.a Making all in hfx Compiling pspw_hfx.F... Compiling pspw_shfx.F... Compiling pspw_hfx_localized.F... pspw_hfx_localized.F:306:23: 296 | > psi_r,1, | 2 ...... 306 | > psi1,1, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). pspw_hfx_localized.F:481:36: 296 | > psi_r,1, | 2 ...... 481 | call ycopy(3*(ne(1)+ne(2)),0.0d0,0,dbl_mb(rwav(1)),1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) pspw_hfx_localized.F:727:53: 293 | call Dneall_mm_transpose(0,dbl_mb(rotmat21(1)),dcpl_mb(A(1))) | 2 ...... 727 | call Dneall_mm_transpose(0,dbl_mb(tmat1(1)),dbl_mb(tmat2(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). pspw_hfx_localized.F:732:36: 300 | > dcpl_mb(A(1)),1.0d0, | 2 ...... 732 | > dbl_mb(tmat2(1)), 1.0d0, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). pspw_shfx.F:946:72: 946 | > real_mb(dn(1))) | 1 Warning: Missing actual argument for argument '_formal_18' at (1) pspw_shfx.F:948:72: 948 | > real_mb(vij(1))) | 1 Warning: Missing actual argument for argument '_formal_18' at (1) pspw_shfx.F:950:72: 950 | > real_mb(tmp1(1))) | 1 Warning: Missing actual argument for argument '_formal_18' at (1) pspw_shfx.F:952:72: 952 | > real_mb(tmp2(1))) | 1 Warning: Missing actual argument for argument '_formal_18' at (1) pspw_shfx.F:993:35: 993 | call D3dBs_r_SMul1(1,hfx_parameter,real_mb(vij(1))) | 1 ...... 1530 | call D3dBs_r_SMul1(1,scal2,real_mb(dn(1))) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/REAL(4)). pspw_shfx.F:795:72: 795 | > 2*n2ft3d,real_mb(dn(1))) | 1 Warning: Missing actual argument for argument '_formal_18' at (1) pspw_shfx.F:797:72: 797 | > n2ft3d,real_mb(tmp1(1))) | 1 Warning: Missing actual argument for argument '_formal_18' at (1) pspw_shfx.F:403:72: 403 | > n2ft3d,real_mb(dn(1))) | 1 Warning: Missing actual argument for argument '_formal_18' at (1) pspw_shfx.F:405:72: 405 | > n2ft3d,real_mb(vij(1))) | 1 Warning: Missing actual argument for argument '_formal_18' at (1) pspw_shfx.F:407:72: 407 | > n2ft3d,real_mb(tmp1(1))) | 1 Warning: Missing actual argument for argument '_formal_18' at (1) pspw_shfx.F:409:72: 409 | > n2ft3d,real_mb(tmp2(1))) | 1 Warning: Missing actual argument for argument '_formal_18' at (1) pspw_shfx.F:1106:72: 1106 | > n2ft3d,real_mb(dn(1))) | 1 Warning: Missing actual argument for argument '_formal_18' at (1) pspw_shfx.F:1108:72: 1108 | > n2ft3d,real_mb(vij(1))) | 1 Warning: Missing actual argument for argument '_formal_18' at (1) pspw_shfx.F:1110:72: 1110 | > n2ft3d,real_mb(tmp1(1))) | 1 Warning: Missing actual argument for argument '_formal_18' at (1) pspw_shfx.F:39:72: 39 | > real_mb(Hpsi_r_replicated(1))) | 1 Warning: Missing actual argument for argument '_formal_18' at (1) pspw_shfx.F:121:72: 121 | > real_mb(psi_r_replicated(1))) | 1 Warning: Missing actual argument for argument '_formal_18' at (1) pspw_shfx.F:182:72: 182 | > real_mb(psi_r_replicated(1))) | 1 Warning: Missing actual argument for argument '_formal_18' at (1) pspw_shfx.F:258:72: 258 | > real_mb(dn(1))) | 1 Warning: Missing actual argument for argument '_formal_18' at (1) pspw_shfx.F:260:72: 260 | > real_mb(vij(1))) | 1 Warning: Missing actual argument for argument '_formal_18' at (1) pspw_shfx.F:262:72: 262 | > real_mb(tmp1(1))) | 1 Warning: Missing actual argument for argument '_formal_18' at (1) pspw_shfx.F:1367:72: 1367 | > real_mb(Hpsi_r_replicated(1))) | 1 Warning: Missing actual argument for argument '_formal_114' at (1) pspw_shfx.F:1373:23: 103 | > Hpsi_r(1+(ms-1)*neq(1)*n2ft3d),1) | 2 ...... 1373 | > Horb_r,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/REAL(4)). pspw_shfx.F:1376:72: 1376 | call pspw_potential_sHFX_orb_sub(ms,psi_r,orb_r,Horb_r) | 1 Warning: Type mismatch in argument 'psi_r' at (1); passed REAL(8) to REAL(4) pspw_shfx.F:1376:72: 1376 | call pspw_potential_sHFX_orb_sub(ms,psi_r,orb_r,Horb_r) | 1 Warning: Type mismatch in argument 'orb_r' at (1); passed REAL(8) to REAL(4) pspw_shfx.F:1376:72: 1376 | call pspw_potential_sHFX_orb_sub(ms,psi_r,orb_r,Horb_r) | 1 Warning: Type mismatch in argument 'horb_r' at (1); passed REAL(8) to REAL(4) pspw_shfx.F:1418:72: 1418 | > real_mb(psi_r_replicated(1))) | 1 Warning: Missing actual argument for argument '_formal_18' at (1) pspw_shfx.F:1420:72: 1420 | > real_mb(Hpsi_r_replicated(1))) | 1 Warning: Missing actual argument for argument '_formal_18' at (1) pspw_hfx.F:99:37: 46 | if (.not.btdb_get(rtdb,'pspw:HFX',mt_log,1,hfx_on)) | 2 ...... 99 | > mt_dbl,1,rcut)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.a pspw_hfx.o pspw_shfx.o pspw_hfx_localized.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.a Making all in ion Compiling ion_ion.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.a ion_ion.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.a Making all in psp Compiling MOTION.F... Compiling psp.F... Compiling psp_olddebug.F... Compiling psp_cmp_dE_Qlm.F... Compiling paw.F... Compiling psp_stress.F... Compiling semicore.F... Compiling semicore_force.F... Compiling psp_U.F... Compiling psp_ld.F... psp_stress.F:558:22: 557 | call iread(5,version,1) | 2 558 | call iread(5,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psp_stress.F:567:56: 565 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) | 2 566 | msglen = 3 567 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psp_stress.F:705:72: 705 | > ierr) | 1 Warning: Type mismatch in argument 'tmp' at (1); passed REAL(8) to COMPLEX(8) semicore.F:549:32: 525 | call ycopy(nfft3d,dbl_mb(G_indx(u)),1,dcpl_mb(Gu),1) | 2 ...... 549 | call ycopy(n2ft3d,0.0d0,0,Aus,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). semicore.F:573:32: 573 | call Pack_c_unpack(0,dcpl_mb(tmp1(1))) | 1 ...... 773 | call Pack_c_unpack(0,dbl_mb(tmp1(1))) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). semicore.F:575:32: 575 | call D3dB_cr_fft3b(1,dcpl_mb(tmp1(1))) | 1 ...... 759 | call D3dB_cr_fft3b(1,dbl_mb(tmp1(1))) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). semicore.F:255:31: 255 | call D3dB_rr_Sqr1(1,dcpl_mb(tmp(1))) | 1 ...... 781 | call D3dB_rr_Sqr1(1,dbl_mb(tmp1(1))) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). semicore.F:348:30: 348 | call D3dB_r_dsum(1,dcpl_mb(tmp(1)),sum) | 1 ...... 762 | call D3dB_r_dsum(1,dbl_mb(tmp1(1)),ss) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). semicore.F:841:24: 593 | call D3dB_r_SMul1(1,scal2*scal2,Aus) | 2 ...... 841 | call D3dB_r_SMul1(scal2,dcpl_mb(tmp1(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). semicore.F:841:30: 593 | call D3dB_r_SMul1(1,scal2*scal2,Aus) | 2 ...... 841 | call D3dB_r_SMul1(scal2,dcpl_mb(tmp1(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). semicore.F:854:25: 772 | call Pack_c_pack(0,dbl_mb(tmp1(1))) | 2 ...... 854 | call Pack_c_pack(0,dcpl_mb(tmp1(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). paw.F:379:72: 379 | > dbl_mb(psp_fmm_Mlm(1)),1) | 1 Warning: More actual than formal arguments in procedure call at (1) paw.F:591:56: 374 | call Parallel_shared_vector_zero(.true.,3*nion,dbl_mb(ftmp(1))) | 2 ...... 591 | call Parallel_shared_vector_zero(.false.,2*npack0,vl_paw) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). paw.F:287:56: 287 | if (np_j.gt.1) call D1dB_Vector_SumAll(n2ft3d_map,vlr_paw) | 1 ...... 642 | call D1dB_Vector_SumAll(2*npack0,vl_paw) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). paw.F:1156:36: 856 | call ycopy(3*nion,0.0d0,0,dbl_mb(ftmp(1)),1) | 2 ...... 1156 | call ycopy((4*npack0),0.0d0,0,vlpaw_out,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). paw.F:2928:50: 2863 | call nwpw_compcharge_gen_dn_cmp(ispin,dcpl_mb(dng_cmp(1))) | 2 ...... 2928 | call nwpw_compcharge_gen_dn_cmp(ispin,dbl_mb(rho_cmp(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). paw.F:2931:25: 2865 | call v_local(dcpl_mb(vl1(1)), | 2 ...... 2931 | call v_local(dbl_mb(vl1(1)), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). paw.F:2934:31: 2868 | call Pack_cc_dot(0,dcpl_mb(dng_cmp(1)), | 2 ...... 2934 | call Pack_cc_dot(0,dbl_mb(rho_cmp(1)), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). paw.F:2935:31: 2869 | > dcpl_mb(vl1(1)),eh) | 2 ...... 2935 | > dbl_mb(vl1(1)),eh) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). paw.F:2961:35: 753 | call Pack_c_SMul1(0,lmbda,dcpl_mb(vtmp(1))) | 2 ...... 2961 | call Pack_c_SMul1(0,dv,dbl_mb(vl_notpaw(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). paw.F:2970:72: 2970 | > dbl_mb(rho_cmp(1))) | 1 Warning: Type mismatch in argument 'vl_paw' at (1); passed REAL(8) to COMPLEX(8) paw.F:2970:72: 2970 | > dbl_mb(rho_cmp(1))) | 1 Warning: Type mismatch in argument 'vl_notpaw' at (1); passed REAL(8) to COMPLEX(8) paw.F:2972:30: 2881 | call Pack_cc_Sum2(0,dcpl_mb(dng_cmp(1)), | 2 ...... 2972 | > dbl_mb(rho_cmp(1)), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). paw.F:2973:30: 2882 | > dcpl_mb(vl_notpaw(1))) | 2 ...... 2973 | > dbl_mb(vl_notpaw(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). paw.F:2979:45: 2884 | > dcpl_mb(dng_cmp(1)), | 2 ...... 2979 | > dbl_mb(rho_cmp(1)), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). paw.F:2980:45: 2885 | > dcpl_mb(dng_cmp_smooth(1))) | 2 ...... 2980 | > dbl_mb(rho_cmp_smooth(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). paw.F:3149:53: 3068 | > dcpl_mb(vl1(1)), | 2 ...... 3149 | > dbl_mb(vl1(1)), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). paw.F:3174:72: 3174 | > dbl_mb(rho_cmp(1))) | 1 Warning: Type mismatch in argument 'vl_paw' at (1); passed REAL(8) to COMPLEX(8) paw.F:3174:72: 3174 | > dbl_mb(rho_cmp(1))) | 1 Warning: Type mismatch in argument 'vl_notpaw' at (1); passed REAL(8) to COMPLEX(8) paw.F:3184:50: 3085 | > dcpl_mb(vl_notpaw(1)), | 2 ...... 3184 | > dbl_mb(vl_notpaw(1)), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). paw.F:3185:50: 3086 | > dcpl_mb(vl1(1)), | 2 ...... 3185 | > dbl_mb(vl1(1)), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). paw.F:3193:72: 3193 | > fion) | 1 Warning: Type mismatch in argument 'dng_paw' at (1); passed REAL(8) to COMPLEX(8) paw.F:3193:72: 3193 | > fion) | 1 Warning: Type mismatch in argument 'dng_notpaw' at (1); passed REAL(8) to COMPLEX(8) paw.F:4476:72: 4476 | > dbl_mb(rho_cmp(1))) | 1 Warning: Type mismatch in argument 'vl_paw' at (1); passed REAL(8) to COMPLEX(8) paw.F:4476:72: 4476 | > dbl_mb(rho_cmp(1))) | 1 Warning: Type mismatch in argument 'vl_notpaw' at (1); passed REAL(8) to COMPLEX(8) paw.F:4486:50: 4389 | > dcpl_mb(vl_notpaw(1)), | 2 ...... 4486 | > dbl_mb(vl_notpaw(1)), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). paw.F:4487:50: 4390 | > dcpl_mb(vl1(1)), | 2 ...... 4487 | > dbl_mb(vl1(1)), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). paw.F:4495:72: 4495 | > fion) | 1 Warning: Type mismatch in argument 'dng_paw' at (1); passed REAL(8) to COMPLEX(8) paw.F:4495:72: 4495 | > fion) | 1 Warning: Type mismatch in argument 'dng_notpaw' at (1); passed REAL(8) to COMPLEX(8) psp.F:4339:22: 4337 | call iread(5,psp_type,1) | 2 4338 | call iread(5,version,1) 4339 | call iread(5,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psp.F:4342:22: 4340 | call dread(5,unita,9) | 2 4341 | call cread(5,atom,2) 4342 | call dread(5,amass,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) psp.F:4343:22: 4340 | call dread(5,unita,9) | 2 ...... 4343 | call dread(5,zv,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) psp.F:4353:22: 4337 | call iread(5,psp_type,1) | 2 ...... 4353 | call iread(5,n_projector,nprj) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psp.F:4354:22: 4337 | call iread(5,psp_type,1) | 2 ...... 4354 | call iread(5,l_projector,nprj) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psp.F:4355:22: 4337 | call iread(5,psp_type,1) | 2 ...... 4355 | call iread(5,m_projector,nprj) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psp.F:4356:22: 4337 | call iread(5,psp_type,1) | 2 ...... 4356 | call iread(5,b_projector,nprj) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psp.F:4365:56: 4362 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) | 2 ...... 4365 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psp.F:4372:56: 4362 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) | 2 ...... 4372 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,iatom) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psp.F:4377:55: 4367 | call Parallela_Brdcst_values(com_p,MASTER,msglen,unita) | 2 ...... 4377 | call Parallela_Brdcst_values(com_p,MASTER,msglen,amass) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) psp.F:4379:55: 4367 | call Parallela_Brdcst_values(com_p,MASTER,msglen,unita) | 2 ...... 4379 | call Parallela_Brdcst_values(com_p,MASTER,msglen,zv) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) psp.F:4398:56: 4362 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) | 2 ...... 4398 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,n_projector) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psp.F:4399:56: 4362 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) | 2 ...... 4399 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,l_projector) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psp.F:4400:56: 4362 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) | 2 ...... 4400 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,m_projector) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psp.F:4401:56: 4362 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) | 2 ...... 4401 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,b_projector) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psp.F:4423:40: 4340 | call dread(5,unita,9) | 2 ...... 4423 | if (version.eq.4) call dread(5,rlocal,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) psp.F:4424:22: 4340 | call dread(5,unita,9) | 2 ...... 4424 | call dread(5,rcore,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) psp.F:4427:55: 4367 | call Parallela_Brdcst_values(com_p,MASTER,msglen,unita) | 2 ...... 4427 | call Parallela_Brdcst_values(com_p,MASTER,msglen,rlocal) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) psp.F:4429:55: 4367 | call Parallela_Brdcst_values(com_p,MASTER,msglen,unita) | 2 ...... 4429 | call Parallela_Brdcst_values(com_p,MASTER,msglen,rcore) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) psp.F:4473:45: 4340 | call dread(5,unita,9) | 2 ...... 4473 | if (taskid_p.eq.MASTER) call dread(5,core_kin_energy,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) psp.F:4474:45: 4340 | call dread(5,unita,9) | 2 ...... 4474 | if (taskid_p.eq.MASTER) call dread(5,core_ion_energy,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) psp.F:4477:37: 4367 | call Parallela_Brdcst_values(com_p,MASTER,msglen,unita) | 2 ...... 4477 | > core_kin_energy) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) psp.F:4479:37: 4367 | call Parallela_Brdcst_values(com_p,MASTER,msglen,unita) | 2 ...... 4479 | > core_ion_energy) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) psp.F:4484:24: 4340 | call dread(5,unita,9) | 2 ...... 4484 | call dread(5,log_amesh,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) psp.F:4485:24: 4340 | call dread(5,unita,9) | 2 ...... 4485 | call dread(5,r1,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) psp.F:4486:24: 4340 | call dread(5,unita,9) | 2 ...... 4486 | call dread(5,rmax,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) psp.F:4487:24: 4340 | call dread(5,unita,9) | 2 ...... 4487 | call dread(5,sigma,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) psp.F:4488:24: 4340 | call dread(5,unita,9) | 2 ...... 4488 | call dread(5,zion,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) psp.F:4493:57: 4367 | call Parallela_Brdcst_values(com_p,MASTER,msglen,unita) | 2 ...... 4493 | call Parallela_Brdcst_values(com_p,MASTER,msglen,log_amesh) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) psp.F:4494:57: 4367 | call Parallela_Brdcst_values(com_p,MASTER,msglen,unita) | 2 ...... 4494 | call Parallela_Brdcst_values(com_p,MASTER,msglen,r1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) psp.F:4495:57: 4367 | call Parallela_Brdcst_values(com_p,MASTER,msglen,unita) | 2 ...... 4495 | call Parallela_Brdcst_values(com_p,MASTER,msglen,rmax) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) psp.F:4496:57: 4367 | call Parallela_Brdcst_values(com_p,MASTER,msglen,unita) | 2 ...... 4496 | call Parallela_Brdcst_values(com_p,MASTER,msglen,sigma) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) psp.F:4497:57: 4367 | call Parallela_Brdcst_values(com_p,MASTER,msglen,unita) | 2 ...... 4497 | call Parallela_Brdcst_values(com_p,MASTER,msglen,zion) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) psp.F:4515:45: 4337 | call iread(5,psp_type,1) | 2 ...... 4515 | if (taskid_p.eq.MASTER) call iread(5,nae,n1dbasis) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psp.F:4516:60: 4362 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) | 2 ...... 4516 | call Parallela_Brdcst_ivalues(com_p,MASTER,n1dbasis,nae) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psp.F:4518:45: 4337 | call iread(5,psp_type,1) | 2 ...... 4518 | if (taskid_p.eq.MASTER) call iread(5,nps,n1dbasis) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psp.F:4519:60: 4362 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) | 2 ...... 4519 | call Parallela_Brdcst_ivalues(com_p,MASTER,n1dbasis,nps) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psp.F:4521:45: 4337 | call iread(5,psp_type,1) | 2 ...... 4521 | if (taskid_p.eq.MASTER) call iread(5,lps,n1dbasis) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psp.F:4522:60: 4362 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) | 2 ...... 4522 | call Parallela_Brdcst_ivalues(com_p,MASTER,n1dbasis,lps) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psp.F:1968:55: 1968 | call Parallel_shared_vector_zero(.true.,2*npack0,vl_out) | 1 ...... 3635 | call Parallel_shared_vector_zero(.true.,nn*nprj,sw2) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). psp.F:2047:42: 1887 | if (np_j.gt.1) call D1dB_Vector_SumAll(n2ft3d_map,vlr_out) | 2 ...... 2047 | call D1dB_Vector_SumAll(2*npack0,vl_out) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). psp.F:2941:36: 218 | call ycopy(npsp*npack0, 0.0d0,0,dbl_mb(vl(1)), 1) | 2 ...... 2941 | call ycopy((2*npack0),0.0d0,0,dcpl_mb(vtmp(1)),1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). psp.F:4812:72: 4812 | > ierr) | 1 Warning: Type mismatch in argument 'tmp' at (1); passed REAL(8) to COMPLEX(8) Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.a MOTION.o psp.o psp_olddebug.o psp_cmp_dE_Qlm.o paw.o psp_stress.o semicore.o semicore_force.o psp_U.o psp_ld.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.a Making all in Grsm_list Compiling pspw_Grsm_list.F... Compiling pspw_lmbfgs.F... Compiling pspw_lmbfgs2.F... Compiling pspw_lmbfgs3.F... Compiling pspw_diis.F... Compiling pspw_rmmdiis.F... pspw_diis.F:78:26: 25 | call ycopy(max_list*max_list,0.0d0,0,B,1) | 2 ...... 78 | call ycopy(max_list,d,1,c,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) pspw_diis.F:79:35: 25 | call ycopy(max_list*max_list,0.0d0,0,B,1) | 2 ...... 79 | call ycopy(max_list*max_list,B,1,A,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) pspw_lmbfgs2.F:83:32: 59 | call yscal(ngras,(-1.0d0),g,1) | 2 ...... 83 | call yscal(ngras,(-1.0d0),dbl_mb(yy(1)),1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). pspw_lmbfgs2.F:85:40: 26 | call pspw_Grsm_list_store(2*m-1,g) | 2 ...... 85 | call pspw_Grsm_list_store(2*m-1,dbl_mb(yy(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). pspw_lmbfgs2.F:97:25: 91 | > dbl_mb(ss(1)), | 2 ...... 97 | > s, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). pspw_lmbfgs2.F:102:35: 82 | call yaxpy(ngras,(-1.0d0),g,1,dbl_mb(yy(1)),1) | 2 ...... 102 | call yaxpy(ngras,(-alpha(m)),dbl_mb(yy(1)),1,s,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). pspw_lmbfgs2.F:102:51: 82 | call yaxpy(ngras,(-1.0d0),g,1,dbl_mb(yy(1)),1) | 2 ...... 102 | call yaxpy(ngras,(-alpha(m)),dbl_mb(yy(1)),1,s,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). pspw_lmbfgs.F:91:36: 66 | call DSCAL_OMP(ngras,(-1.0d0),g,1) | 2 ...... 91 | call DSCAL_OMP(ngras,(-1.0d0),dbl_mb(yy(1)),1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). pspw_lmbfgs.F:93:40: 30 | call pspw_Grsm_list_store(2*m-1,g) | 2 ...... 93 | call pspw_Grsm_list_store(2*m-1,dbl_mb(yy(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). pspw_lmbfgs.F:111:25: 99 | > dbl_mb(ss(1)), | 2 ...... 111 | > s, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). pspw_lmbfgs.F:116:39: 90 | call DAXPY_OMP(ngras,(-1.0d0),g,1,dbl_mb(yy(1)),1) | 2 ...... 116 | call DAXPY_OMP(ngras,(-alpha(m)),dbl_mb(yy(1)),1,s,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). pspw_lmbfgs.F:116:55: 90 | call DAXPY_OMP(ngras,(-1.0d0),g,1,dbl_mb(yy(1)),1) | 2 ...... 116 | call DAXPY_OMP(ngras,(-alpha(m)),dbl_mb(yy(1)),1,s,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). pspw_lmbfgs3.F:80:40: 26 | call pspw_Grsm_list_store(2*m-1,g) | 2 ...... 80 | call pspw_Grsm_list_store(2*m-1,dbl_mb(yy(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). pspw_lmbfgs3.F:93:25: 86 | > dbl_mb(ss(1)), | 2 ...... 93 | > s, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). pspw_rmmdiis.F:144:41: 66 | call yaxpy(ngras,lambda,residual0,1,psi,1) | 2 ...... 144 | call yaxpy(ngras, alpha(i),dbl_mb(ri(1)),1,psi_out,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). pspw_rmmdiis.F:149:25: 111 | call Pack_cc_dot(1,dbl_mb(ri(1)),dbl_mb(rj(1)),alpha(indx)) | 2 ...... 149 | call Pack_cc_dot(1,psi_out,psi_out,w) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). pspw_rmmdiis.F:149:33: 111 | call Pack_cc_dot(1,dbl_mb(ri(1)),dbl_mb(rj(1)),alpha(indx)) | 2 ...... 149 | call Pack_cc_dot(1,psi_out,psi_out,w) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.a pspw_Grsm_list.o pspw_lmbfgs.o pspw_lmbfgs2.o pspw_lmbfgs3.o pspw_diis.o pspw_rmmdiis.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.a Making all in aorbs Compiling aorbs.F... aorbs.F:553:22: 552 | call iread(5,version,1) | 2 553 | call iread(5,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) aorbs.F:558:22: 554 | call dread(5,unita,9) | 2 ...... 558 | call dread(5,rcut,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) aorbs.F:559:22: 554 | call dread(5,unita,9) | 2 ...... 559 | call dread(5,lmbda,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) aorbs.F:567:56: 565 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) | 2 566 | msglen = 3 567 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) aorbs.F:574:56: 565 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) | 2 ...... 574 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,iatom) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) aorbs.F:581:55: 569 | call Parallela_Brdcst_values(com_p,MASTER,msglen,unita) | 2 ...... 581 | call Parallela_Brdcst_values(com_p,MASTER,msglen,rcut) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) aorbs.F:582:55: 569 | call Parallela_Brdcst_values(com_p,MASTER,msglen,unita) | 2 ...... 582 | call Parallela_Brdcst_values(com_p,MASTER,msglen,lmbda) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) aorbs.F:687:72: 687 | > ierr) | 1 Warning: Type mismatch in argument 'tmp' at (1); passed REAL(8) to COMPLEX(8) Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.a aorbs.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.a Making all in truncating_function Compiling truncating_function.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.a truncating_function.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.a Making all in kbpp Compiling psp_formatter_input.F... Compiling psp_formatter.F... Compiling psp_stress_formatter.F... Compiling pawppv1.F... Compiling hghppv1.F... Compiling HGH_local.F... Compiling HGH_nonlocal.F... Compiling Tesseral.F... Compiling kbppv3.F... Compiling kbppv3-stress.F... Compiling setup_kbpp.f... Compiling kbpp_ray.F... Compiling integrate_kbppv3.f... Compiling integrate_kbppv3_new.f... Compiling integrate_kbppv3_ray.f... Compiling integrate_stress.F... Compiling integrate_stress_new.F... Compiling integrate_stress_ray.F... Compiling aorbs_formatter.F... Compiling kbpp_orb.F... Compiling integrate_kbpp_orb.F... psp_formatter_input.F:238:36: 192 | > mt_int,1,kbpp_number)) | 2 ...... 238 | > mt_dbl,1,rlocal)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). kbppv3.F:110:48: 102 | call Parallel_Brdcst_values(MASTER,msglen,zv) | 2 ...... 110 | call Parallel_Brdcst_values(MASTER,msglen,rc) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) kbppv3.F:371:23: 369 | call iwrite(2,psp_type,1) | 2 370 | call iwrite(2,version,1) 371 | call iwrite(2,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) kbppv3.F:374:23: 372 | call dwrite(2,unita,9) | 2 373 | call cwrite(2,atom,2) 374 | call dwrite(2,amass,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) kbppv3.F:375:23: 372 | call dwrite(2,unita,9) | 2 ...... 375 | call dwrite(2,zv,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) kbppv3.F:392:41: 372 | call dwrite(2,unita,9) | 2 ...... 392 | if (version.eq.4) call dwrite(2,rlocal,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) kbppv3.F:393:23: 372 | call dwrite(2,unita,9) | 2 ...... 393 | call dwrite(2,rcore,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) kbppv3-stress.F:100:27: 98 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) | 2 99 | call BRDCST(9+MSGDBL,amass,mdtob(msglen),MASTER) 100 | call BRDCST(9+MSGINT,lmax0,mitob(msglen),MASTER) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). kbppv3-stress.F:104:27: 98 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) | 2 ...... 104 | call BRDCST(9+MSGDBL,rc,mdtob(msglen),MASTER) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) kbppv3-stress.F:322:23: 321 | call iwrite(2,version,1) | 2 322 | call iwrite(2,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) hghppv1.F:121:27: 116 | call BRDCST(9+MSGINT,psp_type,mitob(msglen),MASTER) | 2 ...... 121 | call BRDCST(9+MSGDBL,rloc,mdtob(msglen),MASTER) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). hghppv1.F:359:23: 357 | call iwrite(2,psp_type,1) | 2 358 | call iwrite(2,version,1) 359 | call iwrite(2,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) hghppv1.F:362:23: 360 | call dwrite(2,unita,9) | 2 361 | call cwrite(2,atom,2) 362 | call dwrite(2,amass,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) hghppv1.F:363:23: 360 | call dwrite(2,unita,9) | 2 ...... 363 | call dwrite(2,zv,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) hghppv1.F:380:41: 360 | call dwrite(2,unita,9) | 2 ...... 380 | if (version.eq.4) call dwrite(2,rlocal,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) hghppv1.F:382:23: 360 | call dwrite(2,unita,9) | 2 ...... 382 | call dwrite(2,rcore,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) psp_formatter.F:78:33: 47 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) | 2 ...... 78 | > mt_dbl,1,rlocal) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). psp_formatter.F:98:58: 47 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) | 2 ...... 98 | value = value.and.btdb_get(rtdb,rtdb_ngrid,mt_int,3,ngrid) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psp_stress_formatter.F:79:33: 41 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) | 2 ...... 79 | > mt_dbl,1,rlocal) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). psp_stress_formatter.F:108:58: 41 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) | 2 ...... 108 | value = value.and.btdb_get(rtdb,rtdb_ngrid,mt_int,3,ngrid) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) kbpp_orb.F:103:48: 96 | call Parallel_Brdcst_values(MASTER,msglen,zv) | 2 ...... 103 | call Parallel_Brdcst_values(MASTER,msglen,rc) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) kbpp_orb.F:275:23: 274 | call iwrite(2,version,1) | 2 275 | call iwrite(2,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) kbpp_orb.F:280:23: 276 | call dwrite(2,unita,9) | 2 ...... 280 | call dwrite(2,rcut,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) kbpp_orb.F:281:23: 276 | call dwrite(2,unita,9) | 2 ...... 281 | call dwrite(2,lmbda,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) pawppv1.F:117:48: 109 | call Parallel_Brdcst_values(MASTER,msglen,zv) | 2 ...... 117 | call Parallel_Brdcst_values(MASTER,msglen,rc) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) pawppv1.F:426:23: 424 | call iwrite(2,psp_type,1) | 2 425 | call iwrite(2,version,1) 426 | call iwrite(2,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) pawppv1.F:430:23: 427 | call dwrite(2,unita,9) | 2 ...... 430 | call dwrite(2,amass,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) pawppv1.F:431:23: 427 | call dwrite(2,unita,9) | 2 ...... 431 | call dwrite(2,zv,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) pawppv1.F:448:41: 427 | call dwrite(2,unita,9) | 2 ...... 448 | if (version.eq.4) call dwrite(2,rlocal,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) pawppv1.F:450:23: 427 | call dwrite(2,unita,9) | 2 ...... 450 | call dwrite(2,rcore,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) pawppv1.F:461:23: 427 | call dwrite(2,unita,9) | 2 ...... 461 | call dwrite(2,core_kin_energy,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) pawppv1.F:462:23: 427 | call dwrite(2,unita,9) | 2 ...... 462 | call dwrite(2,core_ion_energy,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) pawppv1.F:467:23: 427 | call dwrite(2,unita,9) | 2 ...... 467 | call dwrite(2,log_amesh,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) pawppv1.F:468:23: 427 | call dwrite(2,unita,9) | 2 ...... 468 | call dwrite(2,r1,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) pawppv1.F:469:23: 427 | call dwrite(2,unita,9) | 2 ...... 469 | call dwrite(2,rmax,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) pawppv1.F:470:23: 427 | call dwrite(2,unita,9) | 2 ...... 470 | call dwrite(2,sigma,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) pawppv1.F:471:23: 427 | call dwrite(2,unita,9) | 2 ...... 471 | call dwrite(2,zion,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling integrate_pawppv1.F... Compiling integrate_paw_ray.F... Compiling kbppv3d.F... kbppv3d.F:431:23: 429 | call iwrite(2,psp_type,1) | 2 430 | call iwrite(2,version,1) 431 | call iwrite(2,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) kbppv3d.F:434:23: 432 | call dwrite(2,unita,9) | 2 433 | call cwrite(2,atom,2) 434 | call dwrite(2,amass,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) kbppv3d.F:435:23: 432 | call dwrite(2,unita,9) | 2 ...... 435 | call dwrite(2,zv,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) kbppv3d.F:452:41: 432 | call dwrite(2,unita,9) | 2 ...... 452 | if (version.eq.4) call dwrite(2,rlocal,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) kbppv3d.F:453:23: 432 | call dwrite(2,unita,9) | 2 ...... 453 | call dwrite(2,rcore,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling kbppv3d_stress.F... Compiling integrate_kbppv3d.f... Compiling integrate_d_stress.F... kbppv3d_stress.F:102:27: 100 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) | 2 101 | call BRDCST(9+MSGDBL,amass,mdtob(msglen),MASTER) 102 | call BRDCST(9+MSGINT,lmax0,mitob(msglen),MASTER) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). kbppv3d_stress.F:106:27: 100 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) | 2 ...... 106 | call BRDCST(9+MSGDBL,rc,mdtob(msglen),MASTER) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) kbppv3d_stress.F:321:23: 320 | call iwrite(2,version,1) | 2 321 | call iwrite(2,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling integrate_kbppv3d_new.f... Compiling integrate_d_stress_new.F... Compiling kbppv3e.F... Compiling kbppv3e_stress.F... Compiling integrate_kbppv3e.f... Compiling integrate_kbppv3e_new.f... kbppv3e.F:124:48: 115 | call Parallel_Brdcst_values(MASTER,msglen,zv) | 2 ...... 124 | call Parallel_Brdcst_values(MASTER,msglen,rc) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) kbppv3e.F:125:49: 118 | call Parallel_Brdcst_ivalues(MASTER,msglen,lmax0) | 2 ...... 125 | call Parallel_Brdcst_ivalues(MASTER,msglen,n_expansion) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) kbppv3e.F:405:23: 403 | call iwrite(2,psp_type,1) | 2 404 | call iwrite(2,version,1) 405 | call iwrite(2,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) kbppv3e.F:408:23: 406 | call dwrite(2,unita,9) | 2 407 | call cwrite(2,atom,2) 408 | call dwrite(2,amass,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) kbppv3e.F:409:23: 406 | call dwrite(2,unita,9) | 2 ...... 409 | call dwrite(2,zv,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) kbppv3e.F:425:41: 406 | call dwrite(2,unita,9) | 2 ...... 425 | if (version.eq.4) call dwrite(2,rlocal,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) kbppv3e.F:426:23: 406 | call dwrite(2,unita,9) | 2 ...... 426 | call dwrite(2,rcore,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling integrate_kbppv3e_ray.f... kbppv3e_stress.F:112:48: 105 | call Parallel_Brdcst_values(MASTER,msglen,zv) | 2 ...... 112 | call Parallel_Brdcst_values(MASTER,msglen,rc) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) kbppv3e_stress.F:113:49: 107 | call Parallel_Brdcst_ivalues(MASTER,msglen,lmax0) | 2 ...... 113 | call Parallel_Brdcst_ivalues(MASTER,msglen,n_expansion) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) kbppv3e_stress.F:342:23: 341 | call iwrite(2,version,1) | 2 342 | call iwrite(2,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling integrate_e_stress.F... Compiling integrate_e_stress_new.F... Compiling integrate_e_stress_ray.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.a psp_formatter_input.o psp_formatter.o psp_stress_formatter.o pawppv1.o hghppv1.o HGH_local.o HGH_nonlocal.o Tesseral.o kbppv3.o kbppv3-stress.o setup_kbpp.o kbpp_ray.o integrate_kbppv3.o integrate_kbppv3_new.o integrate_kbppv3_ray.o integrate_stress.o integrate_stress_new.o integrate_stress_ray.o aorbs_formatter.o kbpp_orb.o integrate_kbpp_orb.o integrate_pawppv1.o integrate_paw_ray.o kbppv3d.o kbppv3d_stress.o integrate_kbppv3d.o integrate_d_stress.o integrate_kbppv3d_new.o integrate_d_stress_new.o kbppv3e.o kbppv3e_stress.o integrate_kbppv3e.o integrate_kbppv3e_new.o integrate_kbppv3e_ray.o integrate_e_stress.o integrate_e_stress_new.o integrate_e_stress_ray.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.a Making all in makepsi Compiling wvfnc_init_input.F... Compiling wvfnc_init.F... Compiling wvfnc_new.F... Compiling wvfnc_expander_input.F... Compiling wvfnc_expander.F... Compiling wvfnc_reformat.F... Compiling wvfnc_ionize.F... Compiling wvfnc_adjust.F... Compiling wvfnc_convert_restricted.F... Compiling v_wvfnc_init_input.F... Compiling v_wvfnc_init.F... Compiling v_wvfnc_new.F... Compiling pspw_wannier_input.F... Compiling pspw_wannier.F... Compiling silvestrelli_overlap.F... Compiling silvestrelli_minimize.F... Compiling pspw_wannier_old.F... Compiling silvestrelli_overlap_old.F... Compiling silvestrelli_minimize_old.F... Compiling pspw_wannier2.F... Compiling pspw_translate.F... v_wvfnc_new.F:60:20: 59 | call iwrite(6,version,1) | 2 60 | call iwrite(6,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) v_wvfnc_new.F:63:20: 59 | call iwrite(6,version,1) | 2 ...... 63 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) v_wvfnc_new.F:73:22: 61 | call dwrite(6,unita,9) | 2 ...... 73 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). v_wvfnc_init_input.F:154:35: 144 | > mt_int,1,nup)) | 2 ...... 154 | > mt_log,1,restricted)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). wvfnc_init_input.F:244:43: 234 | > mt_int,1,nup)) | 2 ...... 244 | > mt_int,(4*nup+1),up_filling)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) wvfnc_init_input.F:249:45: 234 | > mt_int,1,nup)) | 2 ...... 249 | > mt_int,(4*ndown+1),down_filling)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) wvfnc_init_input.F:254:35: 234 | > mt_int,1,nup)) | 2 ...... 254 | > mt_log,1,restricted)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). wvfnc_convert_restricted.F:60:19: 59 | call iread(5,version,1) | 2 60 | call iread(5,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) wvfnc_convert_restricted.F:63:19: 59 | call iread(5,version,1) | 2 ...... 63 | call iread(5,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) wvfnc_convert_restricted.F:78:20: 77 | call iwrite(6,version,1) | 2 78 | call iwrite(6,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) wvfnc_convert_restricted.F:81:20: 77 | call iwrite(6,version,1) | 2 ...... 81 | call iwrite(6,nne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) wvfnc_convert_restricted.F:102:23: 61 | call dread(5,unita,9) | 2 ...... 102 | call dread(5,dcpl_mb(cfull(1)),n2ft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). wvfnc_convert_restricted.F:105:24: 79 | call dwrite(6,unita,9) | 2 ...... 105 | call dwrite(6,dcpl_mb(cfull(1)),n2ft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). wvfnc_reformat.F:67:19: 66 | call iread(5,version,1) | 2 67 | call iread(5,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) wvfnc_convert_restricted.F:115:19: 59 | call iread(5,version,1) | 2 ...... 115 | call iread(5,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) wvfnc_convert_restricted.F:118:19: 59 | call iread(5,version,1) | 2 ...... 118 | call iread(5,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) wvfnc_reformat.F:70:19: 66 | call iread(5,version,1) | 2 ...... 70 | call iread(5,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) wvfnc_reformat.F:82:20: 81 | call iwrite(6,version,1) | 2 82 | call iwrite(6,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) wvfnc_reformat.F:85:20: 81 | call iwrite(6,version,1) | 2 ...... 85 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) wvfnc_reformat.F:122:24: 68 | call dread(5,unita,9) | 2 ...... 122 | call dread(5,dcpl_mb(cfull(1)),n2ft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). wvfnc_reformat.F:123:24: 83 | call dwrite(6,unita2,9) | 2 ...... 123 | call dwrite(6,dcpl_mb(cfull(1)),n2ft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). wvfnc_ionize.F:84:19: 83 | call iread(5,version,1) | 2 84 | call iread(5,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) wvfnc_ionize.F:87:19: 83 | call iread(5,version,1) | 2 ...... 87 | call iread(5,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) wvfnc_ionize.F:102:20: 101 | call iwrite(6,version,1) | 2 102 | call iwrite(6,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) wvfnc_ionize.F:105:20: 101 | call iwrite(6,version,1) | 2 ...... 105 | call iwrite(6,nne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) wvfnc_ionize.F:128:23: 85 | call dread(5,unita,9) | 2 ...... 128 | call dread(5,dcpl_mb(cfull(1)),n2ft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). wvfnc_ionize.F:134:26: 103 | call dwrite(6,unita,9) | 2 ...... 134 | call dwrite(6,dcpl_mb(cfull(1)),n2ft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). v_wvfnc_init.F:46:59: 43 | value = btdb_get(rtdb,'v_wvfnc:nup', mt_int,1,ne(1)) | 2 ...... 46 | value = btdb_get(rtdb,'v_wvfnc:restricted', mt_log,1,restricted) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). v_wvfnc_init.F:90:20: 89 | call iwrite(6,version,1) | 2 90 | call iwrite(6,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) v_wvfnc_init.F:93:20: 89 | call iwrite(6,version,1) | 2 ...... 93 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) v_wvfnc_init.F:103:22: 91 | call dwrite(6,unita,9) | 2 ...... 103 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). pspw_wannier_input.F:104:60: 95 | if (.not.rtdb_put(rtdb,'wannier:maxiter',mt_int,1,it)) | 2 ...... 104 | if (.not.rtdb_put(rtdb,'wannier:time_step',mt_dbl,1,tstep)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). wvfnc_init.F:56:57: 50 | value = btdb_get(rtdb,'wvfnc:nup', mt_int,1,ne(1)) | 2 ...... 56 | value = btdb_get(rtdb,'wvfnc:restricted', mt_log,1,restricted) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). wvfnc_init.F:115:20: 114 | call iwrite(6,version,1) | 2 115 | call iwrite(6,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) wvfnc_init.F:118:20: 114 | call iwrite(6,version,1) | 2 ...... 118 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) wvfnc_init.F:141:22: 116 | call dwrite(6,unita,9) | 2 ...... 141 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). wvfnc_adjust.F:163:19: 162 | call iread(5,version,1) | 2 163 | call iread(5,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) wvfnc_adjust.F:166:19: 162 | call iread(5,version,1) | 2 ...... 166 | call iread(5,ne0,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) wvfnc_adjust.F:172:20: 171 | call iwrite(6,version,1) | 2 172 | call iwrite(6,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) wvfnc_adjust.F:175:20: 171 | call iwrite(6,version,1) | 2 ...... 175 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) wvfnc_adjust.F:220:22: 162 | call iread(5,version,1) | 2 ...... 220 | call iread(3,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) wvfnc_adjust.F:223:22: 162 | call iread(5,version,1) | 2 ...... 223 | call iread(3,nex,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) wvfnc_adjust.F:240:28: 164 | call dread(5,unita,9) | 2 ...... 240 | call dread(5,dcpl_mb(cfull_indx),n2ft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). wvfnc_adjust.F:300:26: 173 | call dwrite(6,unita,9) | 2 ...... 300 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). wvfnc_adjust.F:314:25: 162 | call iread(5,version,1) | 2 ...... 314 | call iread(5,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) wvfnc_adjust.F:317:25: 162 | call iread(5,version,1) | 2 ...... 317 | call iread(5,ne0,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) wvfnc_adjust.F:336:28: 162 | call iread(5,version,1) | 2 ...... 336 | call iread(3,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) wvfnc_adjust.F:339:28: 162 | call iread(5,version,1) | 2 ...... 339 | call iread(3,nex,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) wvfnc_expander.F:63:19: 62 | call iread(5,version,1) | 2 63 | call iread(5,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) wvfnc_expander.F:66:19: 62 | call iread(5,version,1) | 2 ...... 66 | call iread(5,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) wvfnc_adjust.F:404:19: 162 | call iread(5,version,1) | 2 ...... 404 | call iread(4,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) wvfnc_expander.F:76:20: 75 | call iwrite(6,version,1) | 2 76 | call iwrite(6,dngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) wvfnc_expander.F:79:20: 75 | call iwrite(6,version,1) | 2 ...... 79 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) wvfnc_adjust.F:407:19: 162 | call iread(5,version,1) | 2 ...... 407 | call iread(4,ne0,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) wvfnc_expander.F:109:23: 64 | call dread(5,unita,9) | 2 ...... 109 | call dread(5,dcpl_mb(cfull(1)),n2ft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). wvfnc_expander.F:116:24: 77 | call dwrite(6,unita,9) | 2 ...... 116 | call dwrite(6,dcpl_mb(dcfull(1)),dn2ft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). wvfnc_new.F:169:20: 168 | call iwrite(6,version,1) | 2 169 | call iwrite(6,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) wvfnc_new.F:172:20: 168 | call iwrite(6,version,1) | 2 ...... 172 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) wvfnc_new.F:199:26: 170 | call dwrite(6,unita,9) | 2 ...... 199 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). wvfnc_new.F:297:30: 170 | call dwrite(6,unita,9) | 2 ...... 297 | call dwrite(6,fz,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) wvfnc_new.F:299:30: 170 | call dwrite(6,unita,9) | 2 ...... 299 | call dwrite(6,fy,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) wvfnc_new.F:301:30: 170 | call dwrite(6,unita,9) | 2 ...... 301 | call dwrite(6,fx,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) pspw_wannier2.F:236:28: 221 | call Pack_c_Copy(1,dcpl_mb(psi(1) +(n-1)*npack1), | 2 ...... 236 | call Pack_c_Copy(1,dbl_mb(psi_r(1)+(n-1)*n2ft3d), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). pspw_wannier2.F:237:28: 222 | > dbl_mb(psi_r(1)+(n-1)*n2ft3d)) | 2 ...... 237 | > dcpl_mb(psi(1) +(n-1)*npack1)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Compiling expand_cell.F... Compiling wvfnc_expand_cell.F... wvfnc_expand_cell.F:61:19: 60 | call iread(5,version,1) | 2 61 | call iread(5,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) wvfnc_expand_cell.F:64:19: 60 | call iread(5,version,1) | 2 ...... 64 | call iread(5,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) wvfnc_expand_cell.F:91:20: 90 | call iwrite(6,version,1) | 2 91 | call iwrite(6,dngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) wvfnc_expand_cell.F:94:20: 90 | call iwrite(6,version,1) | 2 ...... 94 | call iwrite(6,dne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) wvfnc_expand_cell.F:121:23: 62 | call dread(5,unita,9) | 2 ...... 121 | call dread(5,dcpl_mb(cfull(1)),n2ft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). wvfnc_expand_cell.F:132:24: 92 | call dwrite(6,unita,9) | 2 ...... 132 | call dwrite(6,dcpl_mb(dcfull(1)),dn2ft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). expand_cell.F:51:44: 38 | value = btdb_get(rtdb,'nwpw:cell_expand',mt_int,3,cell_expand) | 2 ...... 51 | if (btdb_get(rtdb,rtdb_unita,mt_dbl,9,amatrix)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). Compiling band_reformat_c_wvfnc.F... Compiling makenodefunctions.F... makenodefunctions.F:113:72: 113 | call psi_derivative_f(itype,gx,gy,gz,psir) | 1 Warning: Type mismatch in argument 'f' at (1); passed REAL(8) to COMPLEX(8) makenodefunctions.F:133:28: 112 | call Pack_c_Copy(1,psiin(shift1),psir) | 2 ...... 133 | call Pack_c_copy(1,psir,psiout(shift1)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). makenodefunctions.F:133:33: 112 | call Pack_c_Copy(1,psiin(shift1),psir) | 2 ...... 133 | call Pack_c_copy(1,psir,psiout(shift1)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). band_reformat_c_wvfnc.F:49:19: 48 | call iread(5,version,1) | 2 49 | call iread(5,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) band_reformat_c_wvfnc.F:52:19: 48 | call iread(5,version,1) | 2 ...... 52 | call iread(5,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) band_reformat_c_wvfnc.F:67:20: 66 | call iwrite(6,version,1) | 2 67 | call iwrite(6,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) band_reformat_c_wvfnc.F:70:20: 66 | call iwrite(6,version,1) | 2 ...... 70 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) band_reformat_c_wvfnc.F:116:23: 50 | call dread(5,unita,9) | 2 ...... 116 | call dread(5,dcpl_mb(cfull_in(1)),2*nfft3d_in) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). band_reformat_c_wvfnc.F:120:23: 68 | call dwrite(6,unita,9) | 2 ...... 120 | call dwrite(6,dcpl_mb(cfull(1)),n2ft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). band_reformat_c_wvfnc.F:197:19: 48 | call iread(5,version,1) | 2 ...... 197 | call iread(5,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) band_reformat_c_wvfnc.F:200:19: 48 | call iread(5,version,1) | 2 ...... 200 | call iread(5,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) band_reformat_c_wvfnc.F:215:20: 66 | call iwrite(6,version,1) | 2 ...... 215 | call iwrite(6,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) band_reformat_c_wvfnc.F:218:20: 66 | call iwrite(6,version,1) | 2 ...... 218 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) band_reformat_c_wvfnc.F:346:19: 48 | call iread(5,version,1) | 2 ...... 346 | call iread(5,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) band_reformat_c_wvfnc.F:349:19: 48 | call iread(5,version,1) | 2 ...... 349 | call iread(5,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) band_reformat_c_wvfnc.F:364:20: 66 | call iwrite(6,version,1) | 2 ...... 364 | call iwrite(6,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) band_reformat_c_wvfnc.F:367:20: 66 | call iwrite(6,version,1) | 2 ...... 367 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.a wvfnc_init_input.o wvfnc_init.o wvfnc_new.o wvfnc_expander_input.o wvfnc_expander.o wvfnc_reformat.o wvfnc_ionize.o wvfnc_adjust.o wvfnc_convert_restricted.o v_wvfnc_init_input.o v_wvfnc_init.o v_wvfnc_new.o pspw_wannier_input.o pspw_wannier.o silvestrelli_overlap.o silvestrelli_minimize.o pspw_wannier_old.o silvestrelli_overlap_old.o silvestrelli_minimize_old.o pspw_wannier2.o pspw_translate.o expand_cell.o wvfnc_expand_cell.o band_reformat_c_wvfnc.o makenodefunctions.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.a Making all in cpsd Compiling cpsd_input.F... Compiling cpmd_input.F... Compiling cpsdv5.F... Compiling cpmdv5.F... Compiling mmsdv1.F... Compiling inner_loop_md.F... Compiling mm_loop.F... Compiling psi_lmbda.f... Compiling psi_lmbda_sic.f... Compiling psi_lmbda_paw.f... Compiling psi_lmbda3.f... Compiling psi_lmbda2.f... Compiling psi_lmbda_omp.F... cpsdv5.F:790:2: 790 | #warning backspace | 1~~~~~~ Warning: #warning backspace [-Wcpp] Compiling fei_output.F... Compiling dipole_motion.F... Compiling pspw_et.F... Compiling runsocket.F... Compiling inner_loop.F... psi_lmbda3.f:179:20: 126 | > tmp(s21),n, | 2 ...... 179 | > psi1(1,n1(ms)),2*npack1, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). psi_lmbda3.f:182:20: 129 | > tmp(sa1),n) | 2 ...... 182 | > psi2(1,n1(ms)),2*npack1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). cpsd_input.F:136:54: 116 | > geometry_optimize) | 2 ...... 136 | value = rtdb_put(rtdb,'cpsd:npsp', mt_int,1,npsp) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). cpmd_input.F:172:54: 155 | > geometry_optimize) | 2 ...... 172 | value = rtdb_put(rtdb,'cpmd:npsp', mt_int,1,npsp) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). inner_loop_md.F:465:27: 444 | call D3dB_rr_Sum(1,dn(1,1),dn(1,ispin),dbl_mb(rho(1))) | 2 ...... 465 | > dcpl_mb(tmp1(1)), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). inner_loop_md.F:531:30: 461 | call D3dB_r_Zero(1,dcpl_mb(tmp1(1))) | 2 ...... 531 | call D3dB_r_Zero(1,dbl_mb(v_field(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). runsocket.F:100:42: 72 | call nwpw_talker_read(sock,msg,12) | 2 ...... 100 | call nwpw_talker_read(sock,unita,9*8) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/CHARACTER(*)). runsocket.F:148:43: 94 | call nwpw_talker_write(sock,statebuffer,12) | 2 ...... 148 | call nwpw_talker_write(sock,energy,8) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/CHARACTER(*)). inner_loop.F:477:27: 451 | call D3dB_rr_Sum(1,dn(1,1),dn(1,ispin),dbl_mb(rho(1))) | 2 ...... 477 | > dcpl_mb(tmp1(1)), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). inner_loop.F:538:30: 473 | call D3dB_r_Zero(1,dcpl_mb(tmp1(1))) | 2 ...... 538 | call D3dB_r_Zero(1,dbl_mb(v_field(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). cpmdv5.F:354:50: 230 | call ycopy(60,0.0d0,0,E,1) | 2 ...... 354 | call ycopy(2*npack1*(neq(1)+neq(2)),0.0d0,0,dcpl_mb(psi1(1)),1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). cpmdv5.F:412:42: 230 | call ycopy(60,0.0d0,0,E,1) | 2 ...... 412 | call ycopy(2*(neq(1)+neq(2))*npack1,dcpl_mb(psi1(1)),1, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). pspw_et.F:1594:41: 1500 | call ycopy(n2ft3d,0.0d0,0,rho,1) | 2 ...... 1594 | call ycopy(2*nemaxq*npack1,0.0d0,0,dcpl_mb(Hpsi2(1)),1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). cpsdv5.F:995:19: 230 | call ycopy(60,0.0d0,0,E,1) | 2 ...... 995 | > dcpl_mb(psi1(1)),1, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). cpsdv5.F:996:19: 230 | call ycopy(60,0.0d0,0,E,1) | 2 ...... 996 | > dcpl_mb(psi2(1)),1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.a cpsd_input.o cpmd_input.o cpsdv5.o cpmdv5.o mmsdv1.o inner_loop_md.o mm_loop.o psi_lmbda.o psi_lmbda_sic.o psi_lmbda_paw.o psi_lmbda2.o psi_lmbda3.o psi_lmbda_omp.o fei_output.o dipole_motion.o pspw_et.o runsocket.o psi_lmbda_omp.o inner_loop.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.a Making all in cgsd Compiling cgsd_input.F... Compiling pspw_noit_energy.F... Compiling pspw_energy.F... Compiling pspw_gradient.F... Compiling pspw_bq_gradient.F... Compiling pspw_stress.F... Compiling cgsdv5.F... Compiling cgmontecarlov1.F... Compiling cgoptimize1.F... Compiling cgmdv5.F... Compiling mmmdv1.F... Compiling cgsd_noit_energy.F... Compiling cgsd_energy.F... Compiling cgsd_excited.F... Compiling cgsd_oep_eigenvalues.F... Compiling cgminimize.F... Compiling cgminimize2.F... Compiling cgminimizeABC.F... Compiling bfgsminimize.F... Compiling bfgsminimize2.F... Compiling bfgsminimize3.F... pspw_energy.F:65:51: 49 | > runme)) | 2 ...... 65 | if (rtdb_get(rtdb,'cgsd:wcut',mt_dbl,1,wcut)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). pspw_energy.F:114:21: 82 | value = rtdb_put(rtdb,'cgsd:wcut',mt_dbl,1,wcut) | 2 ...... 114 | > .false.)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). Compiling bfgsminimizeABC.F... cgsd_input.F:445:54: 437 | > frac_coord) | 2 ...... 445 | > rtdb_put(rtdb,'cgsd:npsp', mt_int,1,npsp) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). Compiling bybminimize0.F... cgsdv5.F:709:25: 706 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... 709 | > 3,dipole) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cgsdv5.F:712:25: 706 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... 712 | > 3,cdipole) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cgsdv5.F:724:25: 706 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... 724 | > 9,stress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) cgsdv5.F:727:25: 706 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... 727 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling bybminimize.F... cgmdv5.F:1079:25: 1076 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... 1079 | > 3,dipole) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cgmdv5.F:1082:25: 1076 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... 1082 | > 3,cdipole) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cgmdv5.F:1092:25: 1076 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... 1092 | > 9,stress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) cgmdv5.F:1095:25: 1076 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... 1095 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling bybminimize2.F... mmmdv1.F:719:25: 716 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... 719 | > 3,dipole) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) mmmdv1.F:729:25: 716 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... 729 | > 9,stress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) mmmdv1.F:732:25: 716 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... 732 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cgoptimize1.F:716:25: 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... 716 | > 3,dipole) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cgoptimize1.F:719:25: 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... 719 | > 3,cdipole) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cgoptimize1.F:729:25: 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... 729 | > 9,stress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) cgoptimize1.F:732:25: 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... 732 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cgsd_energy.F:281:36: 279 | call ecce_print1('iteration counter', mt_int,icount*it_in,1) | 2 280 | call ecce_print1('iterative total energy difference', 281 | > mt_dbl, deltae, 1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). cgsd_energy.F:1209:19: 101 | call ycopy(40,0.0d0,0,E,1) | 2 ...... 1209 | call ycopy(9,tstress,1,xcstress,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) cgsd_energy.F:1547:19: 101 | call ycopy(40,0.0d0,0,E,1) | 2 ...... 1547 | call ycopy(9,tstress,1,xcstress,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) Compiling sdminimize.F... Compiling nominimize.F... cgmontecarlov1.F:769:27: 197 | call ycopy(30,0.0d0,0,E,1) | 2 ...... 769 | call ycopy(9,mc_unita1,1,mc_unita2,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) cgmontecarlov1.F:1056:25: 1053 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... 1056 | > 3,dipole) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cgmontecarlov1.F:1059:25: 1053 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... 1059 | > 3,cdipole) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cgmontecarlov1.F:1069:25: 1053 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... 1069 | > 9,stress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) cgmontecarlov1.F:1072:25: 1053 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... 1072 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling md_energy.F... Compiling kp_structure.F... Compiling pspw_director.F... pspw_director.F:215:34: 215 | common /pspw_director_lines/ lines,nlines | 1 Warning: Padding of 2 bytes required before 'nlines' in COMMON 'pspw_director_lines' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] pspw_director.F:179:34: 179 | common /pspw_director_lines/ lines,nlines | 1 Warning: Padding of 2 bytes required before 'nlines' in COMMON 'pspw_director_lines' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] pspw_director.F:154:34: 154 | common /pspw_director_lines/ lines,nlines | 1 Warning: Padding of 2 bytes required before 'nlines' in COMMON 'pspw_director_lines' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] pspw_director.F:135:34: 135 | common /pspw_director_lines/ lines,nlines | 1 Warning: Padding of 2 bytes required before 'nlines' in COMMON 'pspw_director_lines' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.a cgsd_input.o pspw_noit_energy.o pspw_energy.o pspw_gradient.o pspw_bq_gradient.o pspw_stress.o cgsdv5.o cgmontecarlov1.o cgoptimize1.o cgmdv5.o mmmdv1.o cgsd_noit_energy.o cgsd_energy.o cgsd_excited.o cgsd_oep_eigenvalues.o cgminimize.o cgminimize2.o cgminimizeABC.o bfgsminimize.o bfgsminimize2.o bfgsminimize3.o bfgsminimizeABC.o bybminimize0.o bybminimize.o bybminimize2.o sdminimize.o nominimize.o md_energy.o kp_structure.o pspw_director.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.a Making all in analysis Making all in APC Compiling analysis_input.F... Compiling analysis.F... Compiling orb_pop.F... Compiling orb_pop_kawai.F... Compiling orb_pop_aorb.F... Compiling orb.F... Compiling pspw_Lubin_water_analysis.F... Compiling pspw_atom_analysis.F... orb.F:75:45: 69 | if (.not. btdb_get(rtdb,id,mt_int,1,int_mb(lorb(1)+k-1))) | 2 ...... 75 | > dbl_mb(b0(1)+(k-1)*6))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). analysis.F:167:40: 144 | if (.not. btdb_get(rtdb,id,mt_int,1,int_mb(lorb(1)+k-1))) then | 2 ...... 167 | > dbl_mb(b0(1)+(k-1)*6))) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). Compiling pspw_APC.F... Compiling pspw_atom_Efield.F... Compiling util_diag_jacobi.F... Compiling util_sorteps.F... Compiling pspw_atom_Efield_grad.F... pspw_APC.F:1313:47: 1313 | > + dbl_mb(nwpw_born_u_ptr(1)+ii-1) | 1 Warning: More actual than formal arguments in procedure call at (1) pspw_APC.F:1404:55: 1309 | call Parallel_shared_vector_zero(.true.,ngs,dbl_mb(u(1))) | 2 ...... 1404 | call Parallel_shared_vector_zero(.true.,2*npack0,dcpl_mb(vtmp(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). pspw_APC.F:1220:47: 1220 | > + dbl_mb(nwpw_born_u_ptr(1)+ii-1) | 1 Warning: More actual than formal arguments in procedure call at (1) pspw_APC.F:62:52: 54 | if (.not.btdb_get(rtdb,'nwpw:APC',mt_log,1,doapc)) | 2 ...... 62 | value = btdb_get(rtdb,'nwpw_APC:nga',mt_int,1,nga) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.a pspw_APC.o pspw_atom_Efield.o util_diag_jacobi.o util_sorteps.o pspw_atom_Efield_grad.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.a Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.a analysis_input.o analysis.o orb_pop.o orb_pop_kawai.o orb_pop_aorb.o orb.o pspw_Lubin_water_analysis.o pspw_atom_analysis.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.a Making all in cell_optimize Compiling cell_optimize_input.F... Compiling cell_optimize.F... Compiling update_unitcell.F... Compiling pspw_stress_numerical.F... Compiling pspw_force_numerical.F... Compiling force_fd.F... Compiling stress_fd.F... cell_optimize_input.F:250:32: 244 | > mt_int,1,optimize_strategy) | 2 ...... 250 | > mt_int,6,optimize_lattice) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cell_optimize_input.F:253:32: 244 | > mt_int,1,optimize_strategy) | 2 ...... 253 | > mt_int,9,optimize_lattice_vectors) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cell_optimize_input.F:256:32: 244 | > mt_int,1,optimize_strategy) | 2 ...... 256 | > mt_dbl,6,lattice_tolerances) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). cell_optimize.F:44:32: 36 | > mt_int,1,optimize_strategy) | 2 ...... 44 | > mt_int,6,optimize_lattice) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cell_optimize.F:48:32: 36 | > mt_int,1,optimize_strategy) | 2 ...... 48 | > mt_dbl,6,lattice_tolerances) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). stress_fd.F:131:53: 120 | > mt_log,1,lstress_numerical)) | 2 ...... 131 | > btdb_get(rtdb,'pspw:stress_alpha',mt_dbl,1,alpha)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). stress_fd.F:192:19: 156 | call ycopy(9,0.0d0,0,ke_stress, 1) | 2 ...... 192 | call ycopy(9,unita,1,unita2,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) stress_fd.F:324:19: 156 | call ycopy(9,0.0d0,0,ke_stress, 1) | 2 ...... 324 | call ycopy(9,unita,1,unita3,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) stress_fd.F:497:19: 156 | call ycopy(9,0.0d0,0,ke_stress, 1) | 2 ...... 497 | call ycopy(9,all_stress,1,stress,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) stress_fd.F:511:25: 156 | call ycopy(9,0.0d0,0,ke_stress, 1) | 2 ...... 511 | call ycopy(6,lattice,1,lattice2,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) stress_fd.F:620:25: 156 | call ycopy(9,0.0d0,0,ke_stress, 1) | 2 ...... 620 | call ycopy(6,lattice,1,lattice3,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) stress_fd.F:798:22: 156 | call ycopy(9,0.0d0,0,ke_stress, 1) | 2 ...... 798 | call ycopy(6,all_lstress,1,lstress,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.a cell_optimize_input.o cell_optimize.o update_unitcell.o pspw_stress_numerical.o pspw_force_numerical.o force_fd.o stress_fd.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.a Making all in qmmm Making all in pspw_LJ Compiling pspw_qmmm_input.F... Compiling pspw_qmmm.F... Compiling pspw_2qmmm.F... Compiling pspw_springs.F... pspw_qmmm_input.F:170:47: 139 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_dbl,2,se) | 2 ...... 170 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,npair) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). pspw_qmmm_input.F:501:57: 139 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_dbl,2,se) | 2 ...... 501 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_dbl,1,alpha) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) pspw_qmmm_input.F:534:49: 168 | if (.not.rtdb_get(rtdb,rtdb_name,mt_int,1,npair)) npair = 0 | 2 ...... 534 | > mt_dbl,(2*basis_length-2),dbl_mb(tmp(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). pspw_qmmm_input.F:560:57: 139 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_dbl,2,se) | 2 ...... 560 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_dbl,1,alpha) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) pspw_qmmm_input.F:730:47: 139 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_dbl,2,se) | 2 ...... 730 | value = rtdb_put(rtdb,rtdb_name,mt_dbl,1,Rin) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) pspw_qmmm_input.F:736:47: 139 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_dbl,2,se) | 2 ...... 736 | value = rtdb_put(rtdb,rtdb_name,mt_dbl,1,Rout) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) pspw_qmmm_input.F:1438:47: 139 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_dbl,2,se) | 2 ...... 1438 | value = rtdb_put(rtdb,rtdb_name,mt_dbl,1,Rin) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) pspw_qmmm_input.F:1444:47: 139 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_dbl,2,se) | 2 ...... 1444 | value = rtdb_put(rtdb,rtdb_name,mt_dbl,1,Rout) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) pspw_qmmm_input.F:2115:51: 139 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_dbl,2,se) | 2 ...... 2115 | if (.not.rtdb_put(rtdb,rtdb_name,mt_dbl,1,alpha)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) pspw_2qmmm.F:78:46: 60 | if (.not.btdb_get(rtdb,rtdb_name,mt_int,1,nfrag)) nfrag = 0 | 2 ...... 78 | if (btdb_get(rtdb,rtdb_name,mt_dbl,1,qmmm_lmbda)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). pspw_qmmm.F:106:46: 70 | if (.not.btdb_get(rtdb,rtdb_name,mt_log,1,value)) value = .false. | 2 ...... 106 | if (btdb_get(rtdb,rtdb_name,mt_dbl,1,qmmm_lmbda)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). Compiling pspw_LJ.F... pspw_LJ.F:99:59: 68 | value = btdb_get(rtdb,rtdbname(1:j),mt_dbl,2,sigma_epsilon) | 2 ...... 99 | if (.not.btdb_get(rtdb,'pspw_LJ_include_qm',mt_log,1,include_qm)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.a pspw_LJ.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.a Making all in pspw_Q Compiling pspw_Q.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.a pspw_Q.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.a Making all in pspw_Pair Compiling pspw_Pair.F... pspw_Pair.F:72:33: 63 | if (.not.btdb_get(rtdb,rtdbname(1:k),mt_dbl,2,sigma_epsilon)) | 2 ...... 72 | > mt_log,1,include_lj_qm)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.a pspw_Pair.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.a Making all in mmq Compiling mmq.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.a mmq.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.a Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.a pspw_qmmm_input.o pspw_qmmm.o pspw_2qmmm.o pspw_springs.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.a Making all in charge Compiling pspw_charge.F... Compiling pspw_efield.F... pspw_efield.F:31:59: 27 | if (.not.btdb_get(rtdb,'nwpw:efield',mt_log,1,efield_on)) | 2 ...... 31 | if(.not.btdb_get(rtdb,'nwpw:efield_type',mt_int,1,efield_type)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). pspw_charge.F:110:51: 103 | > 'nwpw:charge_type',mt_int,1,charge_type)) then | 2 ...... 110 | > 'nwpw:charge_dielectric_d',mt_dbl,1,s_d)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). pspw_charge.F:677:44: 675 | call Parallel_shared_vector_zero(.false.,n2ft3d,Vqm) | 2 676 | call Parallel_shared_vector_zero(.false.,2*npack0, 677 | > dcpl_mb(tmp(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). pspw_charge.F:686:43: 684 | call Pack_cc_daxpy(0,q1,dcpl_mb(exi(1)),Vqm) | 2 685 | call Pack_cc_daxpy(0,dabs(q1),dcpl_mb(exi(1)), 686 | > dcpl_mb(tmp(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). pspw_charge.F:692:53: 691 | call Pack_tc_Mul2(0,dbl_mb(vc_charge(1)),Vqm) | 2 692 | call Pack_tc_Mul2(0,dbl_mb(vc2_charge(1)),dcpl_mb(tmp(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). pspw_charge.fh:13:28: 13 | common / pspw_charge / | 1 Warning: Padding of 4 bytes required before 'eetmp' in COMMON 'pspw_charge' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] pspw_charge.fh:13:28: 13 | common / pspw_charge / | 1 Warning: Padding of 4 bytes required before 'eetmp' in COMMON 'pspw_charge' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] pspw_charge.fh:13:28: 13 | common / pspw_charge / | 1 Warning: Padding of 4 bytes required before 'eetmp' in COMMON 'pspw_charge' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] pspw_charge.fh:13:28: 13 | common / pspw_charge / | 1 Warning: Padding of 4 bytes required before 'eetmp' in COMMON 'pspw_charge' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] pspw_charge.fh:13:28: 13 | common / pspw_charge / | 1 Warning: Padding of 4 bytes required before 'eetmp' in COMMON 'pspw_charge' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] pspw_charge.fh:13:28: 13 | common / pspw_charge / | 1 Warning: Padding of 4 bytes required before 'eetmp' in COMMON 'pspw_charge' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] pspw_charge.fh:13:28: 13 | common / pspw_charge / | 1 Warning: Padding of 4 bytes required before 'eetmp' in COMMON 'pspw_charge' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] pspw_charge.fh:13:28: 13 | common / pspw_charge / | 1 Warning: Padding of 4 bytes required before 'eetmp' in COMMON 'pspw_charge' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] pspw_charge.fh:13:28: 13 | common / pspw_charge / | 1 Warning: Padding of 4 bytes required before 'eetmp' in COMMON 'pspw_charge' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] pspw_charge.fh:13:28: 13 | common / pspw_charge / | 1 Warning: Padding of 4 bytes required before 'eetmp' in COMMON 'pspw_charge' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] pspw_charge.fh:13:28: 13 | common / pspw_charge / | 1 Warning: Padding of 4 bytes required before 'eetmp' in COMMON 'pspw_charge' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] pspw_charge.fh:13:28: 13 | common / pspw_charge / | 1 Warning: Padding of 4 bytes required before 'eetmp' in COMMON 'pspw_charge' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] pspw_charge.fh:13:28: 13 | common / pspw_charge / | 1 Warning: Padding of 4 bytes required before 'eetmp' in COMMON 'pspw_charge' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] pspw_charge.fh:13:28: 13 | common / pspw_charge / | 1 Warning: Padding of 4 bytes required before 'eetmp' in COMMON 'pspw_charge' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] pspw_charge.fh:13:28: 13 | common / pspw_charge / | 1 Warning: Padding of 4 bytes required before 'eetmp' in COMMON 'pspw_charge' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] pspw_charge.fh:13:28: 13 | common / pspw_charge / | 1 Warning: Padding of 4 bytes required before 'eetmp' in COMMON 'pspw_charge' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] pspw_charge.fh:13:28: 13 | common / pspw_charge / | 1 Warning: Padding of 4 bytes required before 'eetmp' in COMMON 'pspw_charge' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] pspw_charge.fh:13:28: 13 | common / pspw_charge / | 1 Warning: Padding of 4 bytes required before 'eetmp' in COMMON 'pspw_charge' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] pspw_charge.fh:13:28: 13 | common / pspw_charge / | 1 Warning: Padding of 4 bytes required before 'eetmp' in COMMON 'pspw_charge' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.a pspw_charge.o pspw_efield.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.a Making all in dplot Compiling pspw_dplot_input.F... Compiling pspw_dplot.F... Compiling pspw_dplot_iteration.F... Compiling ELF.F... Compiling Ursenbach_smoother.F... pspw_dplot_input.F:291:42: 82 | value = rtdb_put(rtdb,'pspw_dplot:count',mt_int,1,count) | 2 ...... 291 | > mt_dbl,3,x) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). pspw_dplot_input.F:602:57: 82 | value = rtdb_put(rtdb,'pspw_dplot:count',mt_int,1,count) | 2 ...... 602 | if (.not.rtdb_put(rtdb,'pspw_dplot:ncell',mt_int,3,ncell)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) ELF.F:83:30: 72 | call D3dB_r_Zero_Ends(1,dbl_mb(dns(1))) | 2 ...... 83 | call D3dB_r_Zero_Ends(1,dcpl_mb(dng(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). ELF.F:105:35: 105 | call ycopy(n2ft3d,0.0d0,0,dcpl_mb(dng(1)),1) | 1 ...... 187 | call ycopy(nfft3d,dbl_mb(G_indx(1)),1,dbl_mb(Gx(1)),1) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). pspw_dplot.F:698:72: 698 | call pspw_add_core_dng(1.0d0,dbl_mb(rho(1))) | 1 Warning: Type mismatch in argument 'dng' at (1); passed REAL(8) to COMPLEX(8) pspw_dplot.F:753:62: 513 | if (btdb_get(rtdb,'pspw_dplot:3d_grid:nx',mt_int,1,i)) | 2 ...... 753 | if (.not.btdb_get(rtdb,name2(1:name2_len),mt_dbl,3,x)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). pspw_dplot.F:778:50: 618 | 710 call D3dB_rr_Sum(1,dn(1,1),dn(1,ispin),dbl_mb(rho(1))) | 2 ...... 778 | call D3dB_rr_Sum(1,dn(1,1),dn(1,ispin),dcpl_mb(rhog(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). pspw_dplot.F:779:32: 673 | call D3dB_rc_fft3f(1,dbl_mb(rho(1))) | 2 ...... 779 | call D3dB_rc_fft3f(1,dcpl_mb(rhog(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). pspw_dplot.F:987:57: 513 | if (btdb_get(rtdb,'pspw_dplot:3d_grid:nx',mt_int,1,i)) | 2 ...... 987 | if (.not.btdb_get(rtdb,'pspw_dplot:ncell',mt_int,3,ncell)) then | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) pspw_dplot.F:2078:25: 674 | call Pack_c_pack(1,dbl_mb(rho(1))) | 2 ...... 2078 | call Pack_c_pack(0,dcpl_mb(tmp2(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). pspw_dplot.F:423:33: 423 | call D3dB_r_Zero_Ends(1,psi_r(1,n)) | 1 ...... 2076 | call D3dB_r_Zero_Ends(1,dcpl_mb(tmp2(1))) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). pspw_dplot.F:93:57: 93 | if (.not.btdb_get(rtdb,'pspw_dplot:ncell',mt_int,3,ncell)) then | 1 ...... 513 | if (btdb_get(rtdb,'pspw_dplot:3d_grid:nx',mt_int,1,i)) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) pspw_dplot.F:261:72: 261 | > fractional,dbl_mb(occ2(1))) | 1 Warning: Type mismatch in argument 'psi_r' at (1); passed COMPLEX(8) to REAL(8) pspw_dplot.F:273:72: 273 | > .false.,tag) | 1 Warning: Type mismatch in argument 'psi_r' at (1); passed COMPLEX(8) to REAL(8) ELF.F:446:72: 446 | tsum = tsum * dv | ^ Warning: 'tsum' is used uninitialized [-Wuninitialized] ELF.F:385:27: 385 | real*8 summ(100),tsum,msum,x,y,z,dv,dx,dy,dz,rr,rrmin | ^ note: 'tsum' declared here Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.a pspw_dplot_input.o pspw_dplot.o pspw_dplot_iteration.o ELF.o Ursenbach_smoother.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.a Making all in lcao Compiling lcao_wvfnc.F... Compiling wvfnc_new_lcao_density.F... Compiling lcao_write_matrix.F... Compiling lcao_generate_smatrix.F... Compiling lcao_generate_kematrix.F... Compiling lcao_generate_vlmatrix.F... Compiling lcao_generate_vnlmatrix.F... Compiling lcao_generate_vhxcmatrix.F... Compiling lcao_init_dn.F... Compiling lcao_new_dn.F... Compiling lcao_write_psi.F... Compiling lcao_make_psi.F... Compiling lcaov1.F... wvfnc_new_lcao_density.F:371:29: 358 | > call D3dB_rr_Sum2(1,dbl_mb(v_field(1)),dbl_mb(vall(1))) | 2 ...... 371 | call D3dB_rr_Sum2(1,dcpl_mb(vc(1)),dbl_mb(vall(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). lcao_generate_vlmatrix.F:98:30: 75 | call Pack_c_unpack(0,dcpl_mb(vl(1))) | 2 ...... 98 | call Pack_c_unpack(1,dbl_mb(vpsi)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). lcao_generate_vlmatrix.F:99:33: 76 | call D3dB_cr_pfft3b(1,0,dcpl_mb(vl(1))) | 2 ...... 99 | call D3dB_cr_pfft3b(1,1,dbl_mb(vpsi)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). lcao_generate_vlmatrix.F:112:28: 97 | call Pack_c_Copy(1,phi2,dbl_mb(vpsi)) | 2 ...... 112 | call Pack_c_Copy(1,dbl_mb(vpsi),phi2) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). lcao_generate_vlmatrix.F:112:41: 97 | call Pack_c_Copy(1,phi2,dbl_mb(vpsi)) | 2 ...... 112 | call Pack_c_Copy(1,dbl_mb(vpsi),phi2) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). lcao_generate_vhxcmatrix.F:172:31: 152 | call Pack_c_Copy(1,phi2,dbl_mb(vpsi)) | 2 ...... 172 | call Pack_c_Copy(1,dbl_mb(vall),phi2) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). lcao_generate_vhxcmatrix.F:172:44: 152 | call Pack_c_Copy(1,phi2,dbl_mb(vpsi)) | 2 ...... 172 | call Pack_c_Copy(1,dbl_mb(vall),phi2) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). lcao_write_psi.F:73:23: 72 | call iwrite(6,version,1) | 2 73 | call iwrite(6,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) lcao_write_psi.F:76:23: 72 | call iwrite(6,version,1) | 2 ...... 76 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) lcao_write_psi.F:185:23: 72 | call iwrite(6,version,1) | 2 ...... 185 | call iwrite(6,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) lcao_write_psi.F:188:23: 72 | call iwrite(6,version,1) | 2 ...... 188 | call iwrite(6,ne_excited,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.a lcao_wvfnc.o wvfnc_new_lcao_density.o lcao_write_matrix.o lcao_generate_smatrix.o lcao_generate_kematrix.o lcao_generate_vlmatrix.o lcao_generate_vnlmatrix.o lcao_generate_vhxcmatrix.o lcao_init_dn.o lcao_new_dn.o lcao_make_psi.o lcao_write_psi.o lcaov1.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.a Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.a task_pspw.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.a Making all in paw Compiling task_paw.F... Making all in paw_geometry Making all in paw_ma Compiling paw_ma.F... f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpaw.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpaw.a paw_ma.o ar: creating /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpaw.a ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpaw.a Making all in paw_utils Compiling integrate.F... f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] Compiling paw_utils.F... Compiling io_utils.F... Compiling chkerr.F... Compiling double_factorial.f... Compiling bessel_transform.F... Compiling paw_gauss_weights.F... Compiling paw_spher_grid.F... f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpaw.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpaw.a integrate.o paw_utils.o io_utils.o chkerr.o double_factorial.o bessel_transform.o paw_gauss_weights.o paw_spher_grid.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpaw.a Making all in paw_basis Compiling paw_basis.F... Compiling paw_small_basis.F... Compiling paw_basis_data.F... f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] paw_basis.F:365:27: 359 | call BRDCST(9+MSGDBL,r1, mdtob(msglen),MASTER) | 2 ...... 365 | call BRDCST(9+MSGINT,nbasis,mitob(msglen),MASTER) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). paw_basis.F:375:27: 359 | call BRDCST(9+MSGDBL,r1, mdtob(msglen),MASTER) | 2 ...... 375 | call BRDCST(9+MSGDBL,eig, mdtob(msglen),MASTER) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) paw_basis.F:379:27: 359 | call BRDCST(9+MSGDBL,r1, mdtob(msglen),MASTER) | 2 ...... 379 | call BRDCST(9+MSGDBL,core_density, mdtob(msglen),MASTER) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) paw_basis.F:380:27: 359 | call BRDCST(9+MSGDBL,r1, mdtob(msglen),MASTER) | 2 ...... 380 | call BRDCST(9+MSGDBL,ps_core_density,mdtob(msglen),MASTER) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) paw_basis.F:381:27: 359 | call BRDCST(9+MSGDBL,r1, mdtob(msglen),MASTER) | 2 ...... 381 | call BRDCST(9+MSGDBL,v_ps, mdtob(msglen),MASTER) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) paw_basis.F:385:27: 359 | call BRDCST(9+MSGDBL,r1, mdtob(msglen),MASTER) | 2 ...... 385 | call BRDCST(9+MSGDBL,phi_ae, mdtob(msglen),MASTER) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) paw_basis.F:386:27: 359 | call BRDCST(9+MSGDBL,r1, mdtob(msglen),MASTER) | 2 ...... 386 | call BRDCST(9+MSGDBL,phi_ps, mdtob(msglen),MASTER) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) paw_basis.F:387:27: 359 | call BRDCST(9+MSGDBL,r1, mdtob(msglen),MASTER) | 2 ...... 387 | call BRDCST(9+MSGDBL,phi_ae_prime,mdtob(msglen),MASTER) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) paw_basis.F:388:27: 359 | call BRDCST(9+MSGDBL,r1, mdtob(msglen),MASTER) | 2 ...... 388 | call BRDCST(9+MSGDBL,phi_ps_prime,mdtob(msglen),MASTER) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) paw_basis.F:389:27: 359 | call BRDCST(9+MSGDBL,r1, mdtob(msglen),MASTER) | 2 ...... 389 | call BRDCST(9+MSGDBL,prj_ps, mdtob(msglen),MASTER) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) paw_basis.F:390:27: 359 | call BRDCST(9+MSGDBL,r1, mdtob(msglen),MASTER) | 2 ...... 390 | call BRDCST(9+MSGDBL,prj_ps0, mdtob(msglen),MASTER) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpaw.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpaw.a paw_basis.o paw_small_basis.o paw_basis_data.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpaw.a Making all in paw_proj Compiling paw_proj.F... paw_proj.F:522:22: 520 | call iread(5,ngrid,3) | 2 521 | call dread(5,unita,9) 522 | call iread(5,nbasis,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) paw_proj.F:529:27: 527 | call BRDCST(9+MSGINT,ngrid,mitob(msglen),MASTER) | 2 528 | msglen = 9 529 | call BRDCST(9+MSGDBL,unita,mdtob(msglen),MASTER) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). paw_proj.F:531:27: 527 | call BRDCST(9+MSGINT,ngrid,mitob(msglen),MASTER) | 2 ...... 531 | call BRDCST(9+MSGINT,nbasis,mitob(msglen),MASTER) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) paw_proj.F:605:22: 520 | call iread(5,ngrid,3) | 2 ...... 605 | call iread(5,nbasis,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) paw_proj.F:615:27: 527 | call BRDCST(9+MSGINT,ngrid,mitob(msglen),MASTER) | 2 ...... 615 | call BRDCST(9+MSGINT,nbasis,mitob(msglen),MASTER) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) paw_proj.F:709:23: 707 | call iwrite(6,ngrid,3) | 2 708 | call dwrite(6,unita,9) 709 | call iwrite(6,nbasis,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) paw_proj.F:808:27: 707 | call iwrite(6,ngrid,3) | 2 ...... 808 | call iwrite(6,l,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) paw_proj.F:809:27: 707 | call iwrite(6,ngrid,3) | 2 ...... 809 | call iwrite(6,m,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpaw.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpaw.a paw_proj.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpaw.a Making all in paw_matrix Compiling paw_comp_charge_matrix.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpaw.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpaw.a paw_comp_charge_matrix.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpaw.a Making all in paw_ovlp Compiling paw_ovlp.F... Compiling paw_overlap_matrix.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpaw.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpaw.a paw_ovlp.o paw_overlap_matrix.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpaw.a Making all in paw_comp_charge Compiling paw_comp_charge.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpaw.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpaw.a paw_comp_charge.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpaw.a Making all in paw_special_functions Compiling paw_spher_func.F... Compiling paw_double_factorial.F... Compiling paw_gamma_function.F... Compiling paw_hypergeom1F1.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpaw.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpaw.a paw_spher_func.o paw_double_factorial.o paw_gamma_function.o paw_hypergeom1F1.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpaw.a Making all in paw_gaunt Compiling paw_gaunt.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpaw.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpaw.a paw_gaunt.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpaw.a Making all in paw_kinetic Compiling paw_energy_kin_atom.F... Compiling paw_matrix_kin.F... f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpaw.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpaw.a paw_energy_kin_atom.o paw_matrix_kin.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpaw.a Making all in paw_vloc Compiling paw_energy_vloc_atom.F... Compiling paw_matrix_vloc.F... Compiling paw_vloc.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpaw.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpaw.a paw_energy_vloc_atom.o paw_matrix_vloc.o paw_vloc.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpaw.a Making all in paw_ion_potential Compiling paw_energy_ion_atom.F... Compiling paw_matrix_ion.F... f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpaw.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpaw.a paw_energy_ion_atom.o paw_matrix_ion.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpaw.a Making all in paw_core Compiling paw_energy_core_atom.F... Compiling paw_matrix_core.F... f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpaw.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpaw.a paw_energy_core_atom.o paw_matrix_core.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpaw.a Making all in paw_hartree Compiling paw_matrix_hartree.F... Compiling paw_pot_hartree.F... Compiling paw_energy_hartree_atom.F... f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpaw.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpaw.a paw_matrix_hartree.o paw_pot_hartree.o paw_energy_hartree_atom.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpaw.a Making all in paw_comp_pot Compiling paw_matrix_comp_pot.F... Compiling paw_pot_comp.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpaw.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpaw.a paw_matrix_comp_pot.o paw_pot_comp.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpaw.a Making all in paw_mult Compiling paw_mult.F... Compiling paw_mult_interaction.F... Compiling paw_mult_energy.F... paw_mult.F:1118:40: 1118 | call ycopy((lmax+1)*nkatm,0.0d0,0,coeff,1) | 1 ...... 1163 | > dcpl_mb(comp_coeff(1)),1) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpaw.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpaw.a paw_mult.o paw_mult_interaction.o paw_mult_energy.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpaw.a Making all in paw_nonlocal Compiling paw_nonlocal.F... paw_nonlocal.F:281:35: 241 | > dcpl_mb(paw_Gop_static(1)),1, | 2 ...... 281 | call ycopy(2*paw_nl_coeff(3),0.0d0,0, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpaw.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpaw.a paw_nonlocal.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpaw.a Making all in paw_density Compiling paw_density.F... paw_density.F:563:72: 563 | > paw_rho_ae(1,l2,ms)) | 1 Warning: Type mismatch in argument 'alpha' at (1); passed COMPLEX(8) to REAL(8) paw_density.F:563:72: 563 | > paw_rho_ae(1,l2,ms)) | 1 Warning: Type mismatch in argument 'rho' at (1); passed COMPLEX(8) to REAL(8) paw_density.F:568:72: 568 | > paw_rho_ps(1,l2,ms)) | 1 Warning: Type mismatch in argument 'alpha' at (1); passed COMPLEX(8) to REAL(8) paw_density.F:568:72: 568 | > paw_rho_ps(1,l2,ms)) | 1 Warning: Type mismatch in argument 'rho' at (1); passed COMPLEX(8) to REAL(8) paw_density.F:726:72: 726 | > paw_rho_ae_prime(1,l2,ms)) | 1 Warning: Type mismatch in argument 'alpha' at (1); passed COMPLEX(8) to REAL(8) paw_density.F:726:72: 726 | > paw_rho_ae_prime(1,l2,ms)) | 1 Warning: Type mismatch in argument 'drho' at (1); passed COMPLEX(8) to REAL(8) paw_density.F:733:72: 733 | > paw_rho_ps_prime(1,l2,ms)) | 1 Warning: Type mismatch in argument 'alpha' at (1); passed COMPLEX(8) to REAL(8) paw_density.F:733:72: 733 | > paw_rho_ps_prime(1,l2,ms)) | 1 Warning: Type mismatch in argument 'drho' at (1); passed COMPLEX(8) to REAL(8) Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpaw.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpaw.a paw_density.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpaw.a Making all in paw_xc Compiling paw_xc.F... Compiling paw_vosko.F... Compiling paw_dirac_x.F... Compiling paw_gga.F... paw_xc.F:1315:72: 1315 | > rho_prime(1,1,ms)) | 1 Warning: Type mismatch in argument 'rholm' at (1); passed COMPLEX(8) to REAL(8) paw_xc.F:1315:72: 1315 | > rho_prime(1,1,ms)) | 1 Warning: Type mismatch in argument 'ylm' at (1); passed COMPLEX(8) to REAL(8) paw_xc.F:1328:72: 1328 | > rho_prime(1,2,ms)) | 1 Warning: Type mismatch in argument 'rholm' at (1); passed COMPLEX(8) to REAL(8) paw_xc.F:1328:72: 1328 | > rho_prime(1,2,ms)) | 1 Warning: Type mismatch in argument 'ylm' at (1); passed COMPLEX(8) to REAL(8) paw_xc.F:1335:72: 1335 | > rho_prime(1,3,ms)) | 1 Warning: Type mismatch in argument 'rholm' at (1); passed COMPLEX(8) to REAL(8) paw_xc.F:1335:72: 1335 | > rho_prime(1,3,ms)) | 1 Warning: Type mismatch in argument 'ylm' at (1); passed COMPLEX(8) to REAL(8) paw_xc.F:1275:72: 1275 | > rho(1,ms)) | 1 Warning: Type mismatch in argument 'rholm' at (1); passed COMPLEX(8) to REAL(8) paw_xc.F:1275:72: 1275 | > rho(1,ms)) | 1 Warning: Type mismatch in argument 'ylm' at (1); passed COMPLEX(8) to REAL(8) paw_xc.F:484:41: 484 | call ycopy(2*paw_xc_pot(3),0.0d0,0,dcpl_mb(paw_xc_pot(1)),1) | 1 ...... 1307 | call ycopy(3*ic*ispin,0.0d0,0,rho_prime,1) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). paw_xc.F:671:72: 671 | > dcpl_mb(paw_dvxc_ps(1))) | 1 Warning: Type mismatch in argument 'ylm' at (1); passed COMPLEX(8) to REAL(8) paw_xc.F:671:72: 671 | > dcpl_mb(paw_dvxc_ps(1))) | 1 Warning: Type mismatch in argument 'dvxclm_ae' at (1); passed COMPLEX(8) to REAL(8) paw_xc.F:671:72: 671 | > dcpl_mb(paw_dvxc_ps(1))) | 1 Warning: Type mismatch in argument 'dvxclm_ps' at (1); passed COMPLEX(8) to REAL(8) paw_xc.F:686:72: 686 | > dcpl_mb(paw_vxc_ps(1))) | 1 Warning: Type mismatch in argument 'ylm' at (1); passed COMPLEX(8) to REAL(8) paw_xc.F:686:72: 686 | > dcpl_mb(paw_vxc_ps(1))) | 1 Warning: Type mismatch in argument 'vxclm_ae' at (1); passed COMPLEX(8) to REAL(8) paw_xc.F:686:72: 686 | > dcpl_mb(paw_vxc_ps(1))) | 1 Warning: Type mismatch in argument 'vxclm_ps' at (1); passed COMPLEX(8) to REAL(8) paw_xc.F:741:72: 741 | > dcpl_mb(paw_xc_matr(1))) | 1 Warning: Type mismatch in argument 'vxclm_ae' at (1); passed COMPLEX(8) to REAL(8) paw_xc.F:741:72: 741 | > dcpl_mb(paw_xc_matr(1))) | 1 Warning: Type mismatch in argument 'vxclm_ps' at (1); passed COMPLEX(8) to REAL(8) paw_xc.F:741:72: 741 | > dcpl_mb(paw_xc_matr(1))) | 1 Warning: Type mismatch in argument 'tmpc' at (1); passed COMPLEX(8) to REAL(8) paw_xc.F:815:72: 815 | > dcpl_mb(paw_xc_dmatr(1))) | 1 Warning: Type mismatch in argument 'dvxclm_ae' at (1); passed COMPLEX(8) to REAL(8) paw_xc.F:815:72: 815 | > dcpl_mb(paw_xc_dmatr(1))) | 1 Warning: Type mismatch in argument 'dvxclm_ps' at (1); passed COMPLEX(8) to REAL(8) paw_xc.F:815:72: 815 | > dcpl_mb(paw_xc_dmatr(1))) | 1 Warning: Type mismatch in argument 'tmpc' at (1); passed COMPLEX(8) to REAL(8) paw_xc.F:858:44: 855 | > dcpl_mb(paw_xc_pot(1))) | 2 ...... 858 | call D3dB_Vector_Sumall(paw_xc_e(3),dbl_mb(paw_xc_e(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpaw.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpaw.a paw_xc.o paw_vosko.o paw_dirac_x.o paw_gga.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpaw.a Making all in paw_force Compiling paw_force.F... paw_force.F:215:30: 215 | > dcpl_mb(paw_force_cx_s(1))) | 1 ...... 906 | if (np.gt.1) call D3dB_Vector_SumAll(3*nion,dbl_mb(ft(1))) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). paw_force.F:260:34: 260 | call ycopy(tcount,0.0d0,0,dcpl_mb(paw_force_wx_u(1)),1) | 1 ...... 768 | call ycopy(3*nion,0.0d0,0,dbl_mb(ft(1)),1) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpaw.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpaw.a paw_force.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpaw.a Making all in paw_Grsm_list Compiling paw_Grsm_list.F... Compiling paw_lmbfgs.F... paw_lmbfgs.F:80:32: 59 | call yscal(ngras,(-1.0d0),g,1) | 2 ...... 80 | call yscal(ngras,(-1.0d0),dbl_mb(yy(1)),1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). paw_lmbfgs.F:82:39: 26 | call paw_Grsm_list_store(2*m-1,g) | 2 ...... 82 | call paw_Grsm_list_store(2*m-1,dbl_mb(yy(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). paw_lmbfgs.F:96:25: 88 | > dbl_mb(ss(1)), | 2 ...... 96 | > s, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). paw_lmbfgs.F:99:35: 79 | call yaxpy(ngras,(-1.0d0),g,1,dbl_mb(yy(1)),1) | 2 ...... 99 | call yaxpy(ngras,(-alpha(m)),dbl_mb(yy(1)),1,s,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). paw_lmbfgs.F:99:51: 79 | call yaxpy(ngras,(-1.0d0),g,1,dbl_mb(yy(1)),1) | 2 ...... 99 | call yaxpy(ngras,(-alpha(m)),dbl_mb(yy(1)),1,s,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpaw.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpaw.a paw_Grsm_list.o paw_lmbfgs.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpaw.a Making all in paw_psi Compiling paw_psi.F... Compiling paw_psi2.F... Compiling paw_psi_new.F... Compiling paw_psi_H.F... Compiling paw_electron.F... Compiling paw_geodesic.F... paw_psi.F:167:22: 167 | call ycopy(8*nn,0.0d0,0,tmp,1) | 1 ...... 328 | call ycopy(n_max*n,A,1,fnm,1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) paw_psi.F:171:22: 171 | call ycopy(2*nn,0.0d0,0,lmbda,1) | 1 ...... 328 | call ycopy(n_max*n,A,1,fnm,1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) paw_psi.F:223:20: 223 | > psi1(1,n1(ms)),2*npack1, | 1 ...... 395 | > fnm,n_max, | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). paw_psi.F:226:20: 226 | > psi2(1,n1(ms)),2*npack1) | 1 ...... 398 | > tmp,n_max) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). paw_geodesic.F:315:20: 315 | > dbl_mb( Vt(1)+shift2),n, | 1 ...... 671 | > A,2*npack, | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). paw_geodesic.F:318:20: 318 | > dbl_mb(tmp2(1)+shift2),n) | 1 ...... 674 | > U,2*npack) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). paw_electron.F:1266:30: 431 | > dcpl_mb(tmp2(1))) | 2 ...... 1266 | > dbl_mb(psi_r(1)+(n-1)*n2ft3d)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). paw_electron.F:1588:28: 426 | > dng, | 2 ...... 1588 | > dbl_mb(dn_cmp_smooth(1)), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). paw_electron.F:1589:28: 427 | > dbl_mb(dn_cmp_smooth(1)), | 2 ...... 1589 | > dng, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). paw_electron.F:1631:32: 1268 | call Pack_c_unpack(1, dbl_mb(psi_r(1)+(n-1)*n2ft3d)) | 2 ...... 1631 | call Pack_c_unpack(0,dcpl_mb(tmp1(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). paw_electron.F:1632:32: 1269 | call D3dB_cr_fft3b(1, dbl_mb(psi_r(1)+(n-1)*n2ft3d)) | 2 ...... 1632 | call D3dB_cr_fft3b(1,dcpl_mb(tmp1(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). paw_electron.F:1633:35: 1270 | call D3dB_r_Zero_Ends(1,dbl_mb(psi_r(1)+(n-1)*n2ft3d)) | 2 ...... 1633 | call D3dB_r_Zero_Ends(1,dcpl_mb(tmp1(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). paw_electron.F:1381:32: 1381 | call D3dB_r_SMul1(1,scal1,dbl_mb(tmp1(1))) | 1 ...... 1638 | call D3dB_r_SMul1(1,scal1,dcpl_mb(vh(1))) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). paw_electron.F:1382:27: 1382 | call D3dB_rc_fft3f(1,dbl_mb(tmp1(1))) | 1 ...... 1637 | call D3dB_rc_fft3f(1,dcpl_mb(vh(1))) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). paw_electron.F:1383:25: 1383 | call Pack_c_pack(0,dbl_mb(tmp1(1))) | 1 ...... 1639 | call Pack_c_pack(0,dcpl_mb(vh(1))) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). paw_electron.F:1384:25: 430 | > dcpl_mb(vcomp(1)), | 2 ...... 1384 | call Pack_c_Copy(0,dbl_mb(tmp1(1)),dng) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). paw_electron.F:225:42: 225 | call ycopy(2*(npack1)*(ne(1)+ne(2)),psi1,1,psi2,1) | 1 ...... 1317 | call ycopy(2*n2ft3d,0.0d0,0,dn,1) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). paw_electron.F:225:49: 225 | call ycopy(2*(npack1)*(ne(1)+ne(2)),psi1,1,psi2,1) | 1 ...... 1317 | call ycopy(2*n2ft3d,0.0d0,0,dn,1) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). paw_electron.F:1469:29: 1443 | > call D3dB_rr_Sum2(1,dbl_mb(v_field(1)), | 2 ...... 1469 | call D3dB_rr_Sum2(1,dcpl_mb(vc(1)), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). paw_electron.F:1511:44: 1317 | call ycopy(2*n2ft3d,0.0d0,0,dn,1) | 2 ...... 1511 | call ycopy(4*nfft3d,dbl_mb(vall(1)),1,vall_out,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) paw_psi2.F:2471:31: 722 | > rho, 1, | 2 ...... 2471 | call ycopy((ne(1)+ne(2)),0.0d0,0,dbl_mb(eig(1)),1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) paw_psi2.F:2526:31: 722 | > rho, 1, | 2 ...... 2526 | call ycopy((ne(1)+ne(2)),0.0d0,0,dbl_mb(eig(1)),1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) paw_psi2.F:2925:51: 2897 | call psi_write(ispin,ne,dcpl_mb(psi1(1)),-1,dum) | 2 ...... 2925 | call psi_write(ispin,ne,dcpl_mb(psi1(1)),-1,dum) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) paw_psi2.F:3009:32: 722 | > rho, 1, | 2 ...... 3009 | call ycopy(2*npack1*nemax,0.0d0,0,dcpl_mb(psi2_excited(1)),1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) paw_psi2.F:3009:40: 723 | > dbl_mb(rho_ptr),1) | 2 ...... 3009 | call ycopy(2*npack1*nemax,0.0d0,0,dcpl_mb(psi2_excited(1)),1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). paw_psi2.F:3010:32: 722 | > rho, 1, | 2 ...... 3010 | call ycopy(2*npack1*nemax,0.0d0,0,dcpl_mb(psi1_excited(1)),1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) paw_psi2.F:3011:25: 722 | > rho, 1, | 2 ...... 3011 | call ycopy(2*nemax,0.0d0,0,dbl_mb(eig_excited(1)),1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpaw.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpaw.a paw_psi.o paw_psi2.o paw_psi_new.o paw_psi_H.o paw_electron.o paw_geodesic.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpaw.a Making all in cpsd Compiling paw_sd.F... Compiling paw_cpmd.F... Compiling paw_inner_loop.F... Compiling paw_inner_loop_md.F... Compiling psi_marat_write.F... Compiling paw_output.F... paw_inner_loop.F:327:32: 293 | call ycopy(2*npack1*nemax,psi2,1,psi1,1) | 2 ...... 327 | call ycopy(ispin*n2ft3d,0.0d0,0,dn,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). paw_inner_loop.F:327:40: 293 | call ycopy(2*npack1*nemax,psi2,1,psi1,1) | 2 ...... 327 | call ycopy(ispin*n2ft3d,0.0d0,0,dn,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). paw_inner_loop.F:345:44: 303 | call Pack_c_Copy(1,psi1(1,n),psi_r(1,n)) | 2 ...... 345 | call Pack_c_Copy(0,dcpl_mb(tmp1(1)),dcpl_mb(dng(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). paw_inner_loop.F:392:28: 375 | > dn_cmp_smooth, | 2 ...... 392 | > dcpl_mb(vh(1)), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). paw_inner_loop.F:409:32: 304 | call Pack_c_unpack(1,psi_r(1,n)) | 2 ...... 409 | call Pack_c_unpack(0,dcpl_mb(tmp1(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). paw_inner_loop.F:410:32: 305 | call D3dB_cr_fft3b(1,psi_r(1,n)) | 2 ...... 410 | call D3dB_cr_fft3b(1,dcpl_mb(tmp1(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). paw_inner_loop.F:411:35: 306 | call D3dB_r_Zero_Ends(1,psi_r(1,n)) | 2 ...... 411 | call D3dB_r_Zero_Ends(1,dcpl_mb(tmp1(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). paw_inner_loop.F:603:41: 491 | call paw_ovlp_S(n2(ispin),psi1,psi2) ! psi2 = S*psi1 | 2 ...... 603 | call paw_ovlp_S(n2(ispin),psi1,psi_r) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). paw_inner_loop.F:675:25: 376 | > dcpl_mb(dng(1)), | 2 ...... 675 | > dn_cmp_smooth, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). paw_inner_loop_md.F:331:32: 288 | call ycopy(2*npack1*nemax,psi1,1,psi0,1) | 2 ...... 331 | call ycopy(ispin*n2ft3d,0.0d0,0,dn,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). paw_inner_loop_md.F:331:40: 288 | call ycopy(2*npack1*nemax,psi1,1,psi0,1) | 2 ...... 331 | call ycopy(ispin*n2ft3d,0.0d0,0,dn,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). paw_inner_loop_md.F:356:44: 307 | call Pack_c_Copy(1,psi1(1,n),psi_r(1,n)) | 2 ...... 356 | call Pack_c_Copy(0,dcpl_mb(tmp1(1)),dcpl_mb(dng(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). paw_inner_loop_md.F:403:28: 386 | > dn_cmp_smooth, | 2 ...... 403 | > dcpl_mb(vh(1)), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). paw_inner_loop_md.F:420:32: 308 | call Pack_c_unpack(1,psi_r(1,n)) | 2 ...... 420 | call Pack_c_unpack(0,dcpl_mb(tmp1(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). paw_inner_loop_md.F:421:32: 309 | call D3dB_cr_fft3b(1,psi_r(1,n)) | 2 ...... 421 | call D3dB_cr_fft3b(1,dcpl_mb(tmp1(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). paw_inner_loop_md.F:422:35: 310 | call D3dB_r_Zero_Ends(1,psi_r(1,n)) | 2 ...... 422 | call D3dB_r_Zero_Ends(1,dcpl_mb(tmp1(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). paw_inner_loop_md.F:722:23: 387 | > dcpl_mb(dng(1)), | 2 ...... 722 | > dn_cmp_smooth, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). paw_sd.F:903:40: 331 | call ycopy(20,0.0d0,0,E,1) | 2 ...... 903 | call ycopy(2*npack1*nemax,0.0d0,0,dcpl_mb(psi2(1)),1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). paw_cpmd.F:538:40: 306 | call ycopy(30,0.0d0,0,E,1) | 2 ...... 538 | call ycopy(2*(ne(1)+ne(2))*npack1,dcpl_mb(psi1(1)),1, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). paw_cpmd.F:539:40: 306 | call ycopy(30,0.0d0,0,E,1) | 2 ...... 539 | > dcpl_mb(psi0(1)),1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpaw.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpaw.a paw_sd.o paw_cpmd.o paw_inner_loop.o paw_inner_loop_md.o psi_marat_write.o paw_output.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpaw.a Making all in cgsd Compiling paw_energy.F... Compiling paw_noit_energy.F... Compiling paw_gradient.F... Compiling paw_stress.F... Compiling paw_minimizer.F... Compiling paw_cgsd_energy.F... Compiling paw_cgminimize.F... Compiling paw_bfgsminimize.F... Compiling paw_nominimize.F... Compiling paw_sdminimize.F... Compiling paw_cgsd_noit_energy.F... paw_minimizer.F:500:25: 497 | value = btdb_put(rtdb,'paw:energy',mt_dbl,1,EV) | 2 ...... 500 | > 3,dipole) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) paw_minimizer.F:511:25: 497 | value = btdb_put(rtdb,'paw:energy',mt_dbl,1,EV) | 2 ...... 511 | > 9,stress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpaw.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpaw.a paw_energy.o paw_noit_energy.o paw_gradient.o paw_stress.o paw_minimizer.o paw_cgsd_energy.o paw_cgminimize.o paw_bfgsminimize.o paw_nominimize.o paw_sdminimize.o paw_cgsd_noit_energy.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpaw.a Making all in cell_optimize Compiling paw_stress_numerical.F... Compiling paw_stress_fd.F... Compiling paw_cell_optimize.F... Compiling paw_update_unitcell.F... paw_cell_optimize.F:42:32: 34 | > mt_int,1,optimize_strategy) | 2 ...... 42 | > mt_int,6,optimize_lattice) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) paw_cell_optimize.F:46:32: 34 | > mt_int,1,optimize_strategy) | 2 ...... 46 | > mt_dbl,6,lattice_tolerances) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). paw_stress_fd.F:91:53: 79 | > mt_log,1,lstress_numerical)) | 2 ...... 91 | > btdb_get(rtdb,'nwpw:stress_alpha',mt_dbl,1,alpha)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). paw_stress_fd.F:134:19: 120 | call ycopy(9,0.0d0,0,ke_stress, 1) | 2 ...... 134 | call ycopy(9,unita,1,unita2,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) paw_stress_fd.F:183:19: 120 | call ycopy(9,0.0d0,0,ke_stress, 1) | 2 ...... 183 | call ycopy(9,unita,1,unita3,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) paw_stress_fd.F:237:19: 120 | call ycopy(9,0.0d0,0,ke_stress, 1) | 2 ...... 237 | call ycopy(9,ke_stress,1,stress,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) paw_stress_fd.F:263:25: 120 | call ycopy(9,0.0d0,0,ke_stress, 1) | 2 ...... 263 | call ycopy(6,lattice,1,lattice2,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) paw_stress_fd.F:308:25: 120 | call ycopy(9,0.0d0,0,ke_stress, 1) | 2 ...... 308 | call ycopy(6,lattice,1,lattice3,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) paw_stress_fd.F:362:22: 120 | call ycopy(9,0.0d0,0,ke_stress, 1) | 2 ...... 362 | call ycopy(6,ke_lstress,1,lstress,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpaw.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpaw.a paw_stress_numerical.o paw_stress_fd.o paw_cell_optimize.o paw_update_unitcell.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpaw.a Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpaw.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpaw.a task_paw.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpaw.a Making all in band Compiling band_input.F... Making all in minimizer band_input.F:282:54: 279 | > mulliken) | 2 ...... 282 | value = rtdb_put(rtdb,'band:fake_mass',mt_dbl,1,fake_mass) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). Compiling task_band.F... Compiling band_energy.F... Compiling band_noit_energy.F... Compiling band_gradient.F... Compiling band_stress.F... band_energy.F:69:51: 40 | if (.not.rtdb_get(rtdb,'nwpw:rho_use_symmetry',mt_log,1,use_sym)) | 2 ...... 69 | if (rtdb_get(rtdb,'band:wcut',mt_dbl,1,wcut)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). band_energy.F:86:58: 59 | > mt_log,1,.false.)) | 2 ...... 86 | value = rtdb_put(rtdb,'band:wcut',mt_dbl,1,wcut) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). Compiling band_minimizer.F... Compiling c_cgsd_energy.F... Compiling c_cgsd_noit_energy.F... Compiling c_cgsd_energy_gradient.F... Compiling c_cgsd_energy_stress.F... Compiling c_cgsd_excited.F... Compiling c_cgminimize.F... Compiling c_cgminimize2.F... Compiling c_cgminimizeABC.F... Compiling c_bfgsminimize.F... Compiling c_bfgsminimizeABC.F... Compiling c_bybminimize0.F... Compiling c_bybminimize.F... Compiling c_bybminimize2.F... Compiling c_sdminimize.F... Compiling c_nominimize.F... c_cgsd_energy_stress.F:64:19: 38 | call ycopy(9,0.0d0,0,stress,1) | 2 ...... 64 | call ycopy(9,tstress,1,xcstress,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) c_bybminimize2.F:318:20: 283 | > dbl_mb(rho_in(1)),1, | 2 ...... 318 | > dcpl_mb(rho_out(1)),1, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). c_bybminimize2.F:319:20: 284 | > dbl_mb(rho_junk(1)),1) | 2 ...... 319 | > dcpl_mb(rho_junk(1)),1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). band_minimizer.F:648:25: 645 | value = btdb_put(rtdb,'band:energy',mt_dbl,1,EV) | 2 ...... 648 | > 3,dipole) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) band_minimizer.F:658:25: 645 | value = btdb_put(rtdb,'band:energy',mt_dbl,1,EV) | 2 ...... 658 | > 9,stress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) band_minimizer.F:661:25: 645 | value = btdb_put(rtdb,'band:energy',mt_dbl,1,EV) | 2 ...... 661 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libband.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libband.a band_minimizer.o c_cgsd_energy.o c_cgsd_noit_energy.o c_cgsd_energy_gradient.o c_cgsd_energy_stress.o c_cgsd_excited.o c_cgminimize.o c_cgminimize2.o c_cgminimizeABC.o c_bfgsminimize.o c_bfgsminimizeABC.o c_bybminimize0.o c_bybminimize.o c_bybminimize2.o c_sdminimize.o c_nominimize.o ar: creating /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libband.a ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libband.a Making all in structure Compiling band_structure.F... Compiling band_interpolate_structure.F... Compiling band_kp_structure.F... Compiling band_fft_structure.F... band_structure.F:693:38: 567 | > isize,dbl_mb(eigs_dos(1)))) then | 2 ...... 693 | > mt_int,1,norbs_dos)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libband.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libband.a band_structure.o band_interpolate_structure.o band_kp_structure.o band_fft_structure.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libband.a Making all in cpsd Compiling band_sd.F... Compiling band_cpmd.F... Compiling band_inner_loop.F... Compiling band_inner_loop_md.F... band_inner_loop.F:389:72: 389 | > dte) | 1 Warning: Type mismatch in argument 'psi1' at (1); passed REAL(8) to COMPLEX(8) band_inner_loop.F:389:72: 389 | > dte) | 1 Warning: Type mismatch in argument 'psi2' at (1); passed REAL(8) to COMPLEX(8) band_inner_loop.F:389:72: 389 | > dte) | 1 Warning: Type mismatch in argument 'hpsi' at (1); passed REAL(8) to COMPLEX(8) band_inner_loop_md.F:311:35: 154 | call ycopy(2*nfft3d,0.0d0,0,dbl_mb(xcp(1)),1) | 2 ...... 311 | call ycopy(ispin*nfft3d,dn,1,dbl_mb(dnall(1)),1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) band_inner_loop_md.F:425:72: 425 | > dte,sse) | 1 Warning: Type mismatch in argument 'psi0' at (1); passed REAL(8) to COMPLEX(8) band_inner_loop_md.F:425:72: 425 | > dte,sse) | 1 Warning: Type mismatch in argument 'psi1' at (1); passed REAL(8) to COMPLEX(8) band_inner_loop_md.F:425:72: 425 | > dte,sse) | 1 Warning: Type mismatch in argument 'psi2' at (1); passed REAL(8) to COMPLEX(8) band_inner_loop_md.F:425:72: 425 | > dte,sse) | 1 Warning: Type mismatch in argument 'hpsi' at (1); passed REAL(8) to COMPLEX(8) band_inner_loop_md.F:441:72: 441 | > dte,sa1,sa2) | 1 Warning: Type mismatch in argument 'psi0' at (1); passed REAL(8) to COMPLEX(8) band_inner_loop_md.F:441:72: 441 | > dte,sa1,sa2) | 1 Warning: Type mismatch in argument 'psi1' at (1); passed REAL(8) to COMPLEX(8) band_inner_loop_md.F:441:72: 441 | > dte,sa1,sa2) | 1 Warning: Type mismatch in argument 'psi2' at (1); passed REAL(8) to COMPLEX(8) band_inner_loop_md.F:441:72: 441 | > dte,sa1,sa2) | 1 Warning: Type mismatch in argument 'hpsi' at (1); passed REAL(8) to COMPLEX(8) band_inner_loop_md.F:466:72: 466 | > dte,s*dt*sa_alpha(1)) | 1 Warning: Type mismatch in argument 'psi0' at (1); passed REAL(8) to COMPLEX(8) band_inner_loop_md.F:466:72: 466 | > dte,s*dt*sa_alpha(1)) | 1 Warning: Type mismatch in argument 'psi1' at (1); passed REAL(8) to COMPLEX(8) band_inner_loop_md.F:466:72: 466 | > dte,s*dt*sa_alpha(1)) | 1 Warning: Type mismatch in argument 'psi2' at (1); passed REAL(8) to COMPLEX(8) band_inner_loop_md.F:466:72: 466 | > dte,s*dt*sa_alpha(1)) | 1 Warning: Type mismatch in argument 'hpsi' at (1); passed REAL(8) to COMPLEX(8) band_inner_loop_md.F:609:36: 609 | call Cram_c_SMul1(nb,-h,dbl_mb(psi0_shift)) | 1 ...... 757 | call Cram_c_SMul1(nb,2.0d0*sse,psi2(1,n)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). band_inner_loop_md.F:611:31: 611 | > dbl_mb(psi2_shift), | 1 ...... 807 | call Cram_cc_daxpy(nb,dt,psi0(1,n),psi2(1,n)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). band_inner_loop_md.F:612:31: 612 | > dbl_mb(psi0_shift)) | 1 ...... 807 | call Cram_cc_daxpy(nb,dt,psi0(1,n),psi2(1,n)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libband.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libband.a band_sd.o band_cpmd.o band_inner_loop.o band_inner_loop_md.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libband.a Making all in cell_optimize Compiling band_stress_numerical.F... Compiling band_stress_fd.F... Compiling band_cell_optimize.F... Compiling band_update_unitcell.F... band_cell_optimize.F:42:32: 34 | > mt_int,1,optimize_strategy) | 2 ...... 42 | > mt_int,6,optimize_lattice) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) band_cell_optimize.F:46:32: 34 | > mt_int,1,optimize_strategy) | 2 ...... 46 | > mt_dbl,6,lattice_tolerances) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libband.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libband.a band_stress_numerical.o band_stress_fd.o band_cell_optimize.o band_update_unitcell.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libband.a Making all in kbpp Compiling cpsp_formatter_auto.F... Compiling borbs_formatter.F... Compiling kbpp_band.F... Compiling kbpp_band_orb.F... Compiling setup_kbpp_band.f... Compiling integrate_kbpp_band_local.F... Compiling integrate_kbpp_band_nonlocal.F... Compiling integrate_kbpp_band_orb.F... Compiling kbpp_band_ray.F... Compiling integrate_kbpp_band_ray.F... Compiling integrate_kbpp_band_local_new.F... Compiling integrate_kbpp_band_nonlocal_new.F... Compiling kbpp_band_stress.F... Compiling cpsp_stress_formatter_auto.F... Compiling integrate_kbpp_band_stress_local.F... Compiling integrate_kbpp_band_stress_nonlocal.F... Compiling integrate_kbpp_band_stress_ray.F... Compiling integrate_kbpp_band_stress_local_new.F... Compiling integrate_kbpp_band_stress_nonlocal_new.F... Compiling HGH_band_local.F... Compiling HGH_band_nonlocal.F... kbpp_band.F:113:27: 112 | call BRDCST(9+MSGINT,psp_type,mitob(msglen),MASTER) | 2 113 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). kbpp_band.F:368:23: 366 | call iwrite(2,psp_type,1) | 2 367 | call iwrite(2,version,1) 368 | call iwrite(2,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) kbpp_band.F:371:23: 369 | call dwrite(2,unita,9) | 2 370 | call cwrite(2,atom,2) 371 | call dwrite(2,amass,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) kbpp_band.F:372:23: 369 | call dwrite(2,unita,9) | 2 ...... 372 | call dwrite(2,zv,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) kbpp_band.F:388:23: 369 | call dwrite(2,unita,9) | 2 ...... 388 | call dwrite(2,rcore,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) kbpp_band_orb.F:104:48: 97 | call Parallel_Brdcst_values(MASTER,msglen,zv) | 2 ...... 104 | call Parallel_Brdcst_values(MASTER,msglen,rc) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) kbpp_band_orb.F:240:23: 239 | call iwrite(2,version,1) | 2 240 | call iwrite(2,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) kbpp_band_orb.F:245:23: 241 | call dwrite(2,unita,9) | 2 ...... 245 | call dwrite(2,rcut,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) kbpp_band_orb.F:246:23: 241 | call dwrite(2,unita,9) | 2 ...... 246 | call dwrite(2,lmbda,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) kbpp_band_stress.F:106:27: 104 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) | 2 105 | call BRDCST(9+MSGDBL,amass,mdtob(msglen),MASTER) 106 | call BRDCST(9+MSGINT,lmax0,mitob(msglen),MASTER) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). kbpp_band_stress.F:110:27: 104 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) | 2 ...... 110 | call BRDCST(9+MSGDBL,rc,mdtob(msglen),MASTER) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) kbpp_band_stress.F:316:23: 315 | call iwrite(2,version,1) | 2 316 | call iwrite(2,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling Tesseral_band.F... Compiling Spherical_band.F... Compiling hghpp_band.F... Compiling rkbpp_band.F... Compiling kbpp_e_band.F... hghpp_band.F:123:27: 118 | call BRDCST(9+MSGINT,psp_type,mitob(msglen),MASTER) | 2 ...... 123 | call BRDCST(9+MSGDBL,rloc,mdtob(msglen),MASTER) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). hghpp_band.F:374:23: 372 | call iwrite(2,psp_type,1) | 2 373 | call iwrite(2,version,1) 374 | call iwrite(2,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) hghpp_band.F:377:23: 375 | call dwrite(2,unita,9) | 2 376 | call cwrite(2,atom,2) 377 | call dwrite(2,amass,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) hghpp_band.F:378:23: 375 | call dwrite(2,unita,9) | 2 ...... 378 | call dwrite(2,zv,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) hghpp_band.F:395:23: 375 | call dwrite(2,unita,9) | 2 ...... 395 | call dwrite(2,rcore,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) hghpp_band.F:472:25: 375 | call dwrite(2,unita,9) | 2 ...... 472 | call dwrite(2,dcpl_mb(vnlso_indx),2*nsize*nprj) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Compiling integrate_kbpp_e_band_nonlocal.F... Compiling integrate_kbpp_e_band_nonlocal_new.F... kbpp_e_band.F:125:48: 118 | call Parallel_Brdcst_values(MASTER,msglen,zv) | 2 ...... 125 | call Parallel_Brdcst_values(MASTER,msglen,rc) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) kbpp_e_band.F:126:49: 120 | call Parallel_Brdcst_ivalues(MASTER,msglen,lmax0) | 2 ...... 126 | call Parallel_Brdcst_ivalues(MASTER,msglen,n_expansion) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) kbpp_e_band.F:386:23: 384 | call iwrite(2,psp_type,1) | 2 385 | call iwrite(2,version,1) 386 | call iwrite(2,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) kbpp_e_band.F:389:23: 387 | call dwrite(2,unita,9) | 2 388 | call cwrite(2,atom,2) 389 | call dwrite(2,amass,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) kbpp_e_band.F:390:23: 387 | call dwrite(2,unita,9) | 2 ...... 390 | call dwrite(2,zv,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) kbpp_e_band.F:405:23: 387 | call dwrite(2,unita,9) | 2 ...... 405 | call dwrite(2,rcore,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) rkbpp_band.F:581:32: 581 | call ycopy(ngsize,0.0d0,0,vl,1) | 1 ...... 697 | call ycopy(nprj*ngx*ngy*ngz*4,0.0d0,0,vnl,1) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). rkbpp_band.F:625:43: 625 | call Parallel_Vector_SumAll(4*ngsize,rho_sc_k) | 1 ...... 773 | call Parallel_Vector_SumAll(ngx*ngy*ngz*4*nprj,vnl) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). rkbpp_band.F:108:27: 107 | call BRDCST(9+MSGINT,pspx,mitob(msglen),MASTER) | 2 108 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). rkbpp_band.F:341:22: 339 | call iwrite(2,psp_type,1) | 2 340 | call iwrite(2,version,1) 341 | call iwrite(2,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) rkbpp_band.F:344:22: 342 | call dwrite(2,unita,9) | 2 343 | call cwrite(2,atom,2) 344 | call dwrite(2,amass,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) rkbpp_band.F:345:22: 342 | call dwrite(2,unita,9) | 2 ...... 345 | call dwrite(2,zv,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) rkbpp_band.F:359:22: 342 | call dwrite(2,unita,9) | 2 ...... 359 | call dwrite(2,rcore,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) rkbpp_band.F:363:22: 342 | call dwrite(2,unita,9) | 2 ...... 363 | call dwrite(2,dcpl_mb(vnl_indx),nsize*nprj_out*4) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Compiling integrate_kbpp_e_band_local.F... Compiling integrate_kbpp_e_band_local_new.F... Compiling integrate_kbpp_e_band_ray.F... Compiling kbpp_e_band_stress.F... Compiling integrate_kbpp_e_band_stress_local.F... Compiling integrate_kbpp_e_band_stress_local_new.F... Compiling integrate_kbpp_e_band_stress_ray.F... Compiling integrate_kbpp_e_band_stress_nonlocal.F... kbpp_e_band_stress.F:117:48: 109 | call Parallel_Brdcst_values(MASTER,msglen,zv) | 2 ...... 117 | call Parallel_Brdcst_values(MASTER,msglen,rc) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) kbpp_e_band_stress.F:118:49: 111 | call Parallel_Brdcst_ivalues(MASTER,msglen,lmax0) | 2 ...... 118 | call Parallel_Brdcst_ivalues(MASTER,msglen,n_expansion) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) kbpp_e_band_stress.F:336:23: 335 | call iwrite(2,version,1) | 2 336 | call iwrite(2,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling integrate_kbpp_e_band_stress_nonlocal_new.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libband.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libband.a cpsp_formatter_auto.o borbs_formatter.o kbpp_band.o kbpp_band_orb.o setup_kbpp_band.o integrate_kbpp_band_local.o integrate_kbpp_band_nonlocal.o integrate_kbpp_band_orb.o kbpp_band_ray.o integrate_kbpp_band_ray.o integrate_kbpp_band_local_new.o integrate_kbpp_band_nonlocal_new.o cpsp_stress_formatter_auto.o kbpp_band_stress.o integrate_kbpp_band_stress_local.o integrate_kbpp_band_stress_nonlocal.o integrate_kbpp_band_stress_ray.o integrate_kbpp_band_stress_local_new.o integrate_kbpp_band_stress_nonlocal_new.o HGH_band_local.o HGH_band_nonlocal.o Tesseral_band.o Spherical_band.o hghpp_band.o rkbpp_band.o kbpp_e_band.o integrate_kbpp_e_band_nonlocal.o integrate_kbpp_e_band_nonlocal_new.o integrate_kbpp_e_band_local.o integrate_kbpp_e_band_local_new.o integrate_kbpp_e_band_ray.o kbpp_e_band_stress.o integrate_kbpp_e_band_stress_local.o integrate_kbpp_e_band_stress_local_new.o integrate_kbpp_e_band_stress_ray.o integrate_kbpp_e_band_stress_nonlocal.o integrate_kbpp_e_band_stress_nonlocal_new.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libband.a Making all in makepsi Compiling c_wvfnc_new.F... Compiling c_wvfnc_expander.F... Compiling c_wvfnc_adjust.F... Compiling c_v_wvfnc_new.F... Compiling pspw_reformat_c_wvfnc.F... c_v_wvfnc_new.F:56:20: 55 | call iwrite(6,version,1) | 2 56 | call iwrite(6,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) c_v_wvfnc_new.F:64:20: 55 | call iwrite(6,version,1) | 2 ...... 64 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) c_v_wvfnc_new.F:74:24: 57 | call dwrite(6,unita,9) | 2 ...... 74 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). c_wvfnc_expander.F:58:19: 57 | call iread(5,version,1) | 2 58 | call iread(5,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) c_wvfnc_expander.F:66:19: 57 | call iread(5,version,1) | 2 ...... 66 | call iread(5,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) c_wvfnc_expander.F:79:20: 78 | call iwrite(6,version,1) | 2 79 | call iwrite(6,dngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) c_wvfnc_expander.F:82:20: 78 | call iwrite(6,version,1) | 2 ...... 82 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) c_wvfnc_expander.F:111:23: 59 | call dread(5,unita,9) | 2 ...... 111 | call dread(5,dcpl_mb(cfull(1)),n2ft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). c_wvfnc_expander.F:118:24: 80 | call dwrite(6,unita,9) | 2 ...... 118 | call dwrite(6,dcpl_mb(dcfull(1)),dn2ft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). c_wvfnc_expander.F:127:23: 59 | call dread(5,unita,9) | 2 ...... 127 | call dread(5,rx,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) c_wvfnc_expander.F:128:24: 80 | call dwrite(6,unita,9) | 2 ...... 128 | call dwrite(6,rx,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) c_wvfnc_new.F:188:20: 187 | call iwrite(6,version,1) | 2 188 | call iwrite(6,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) c_wvfnc_new.F:197:20: 187 | call iwrite(6,version,1) | 2 ...... 197 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) c_wvfnc_new.F:219:24: 189 | call dwrite(6,unita,9) | 2 ...... 219 | call dwrite(6,dcpl_mb(cfull_indx),2*nfft3d) !** should be writing zeros ** | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). c_wvfnc_new.F:305:30: 189 | call dwrite(6,unita,9) | 2 ...... 305 | call dwrite(6,rz,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) c_wvfnc_new.F:307:30: 189 | call dwrite(6,unita,9) | 2 ...... 307 | call dwrite(6,rx,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) c_wvfnc_new.F:309:30: 189 | call dwrite(6,unita,9) | 2 ...... 309 | call dwrite(6,ry,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) c_wvfnc_adjust.F:169:19: 168 | call iread(5,version,1) | 2 169 | call iread(5,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) c_wvfnc_adjust.F:172:19: 168 | call iread(5,version,1) | 2 ...... 172 | call iread(5,ne0,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) c_wvfnc_adjust.F:179:20: 178 | call iwrite(6,version,1) | 2 179 | call iwrite(6,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) c_wvfnc_adjust.F:182:20: 178 | call iwrite(6,version,1) | 2 ...... 182 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) c_wvfnc_adjust.F:227:22: 168 | call iread(5,version,1) | 2 ...... 227 | call iread(3,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) c_wvfnc_adjust.F:230:22: 168 | call iread(5,version,1) | 2 ...... 230 | call iread(3,nex,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) c_wvfnc_adjust.F:248:28: 170 | call dread(5,unita,9) | 2 ...... 248 | call dread(5,dcpl_mb(cfull_indx),2*nfft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). c_wvfnc_adjust.F:310:26: 180 | call dwrite(6,unita,9) | 2 ...... 310 | call dwrite(6,dcpl_mb(cfull_indx),2*nfft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). c_wvfnc_adjust.F:463:19: 168 | call iread(5,version,1) | 2 ...... 463 | call iread(4,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) c_wvfnc_adjust.F:466:19: 168 | call iread(5,version,1) | 2 ...... 466 | call iread(4,ne0,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) c_wvfnc_adjust.F:419:19: 168 | call iread(5,version,1) | 2 ...... 419 | call iread(2,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) c_wvfnc_adjust.F:422:19: 168 | call iread(5,version,1) | 2 ...... 422 | call iread(2,nex,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) pspw_reformat_c_wvfnc.F:53:19: 52 | call iread(5,version,1) | 2 53 | call iread(5,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) pspw_reformat_c_wvfnc.F:56:19: 52 | call iread(5,version,1) | 2 ...... 56 | call iread(5,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) pspw_reformat_c_wvfnc.F:70:20: 69 | call iwrite(6,version,1) | 2 70 | call iwrite(6,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) pspw_reformat_c_wvfnc.F:73:20: 69 | call iwrite(6,version,1) | 2 ...... 73 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) pspw_reformat_c_wvfnc.F:121:24: 54 | call dread(5,unita,9) | 2 ...... 121 | call dread(5,dcpl_mb(cfull(1)),n2ft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). pspw_reformat_c_wvfnc.F:125:24: 71 | call dwrite(6,unita,9) | 2 ...... 125 | call dwrite(6,dcpl_mb(cfull_out(1)),2*nfft3d_out) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). pspw_reformat_c_wvfnc.F:200:19: 52 | call iread(5,version,1) | 2 ...... 200 | call iread(5,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) pspw_reformat_c_wvfnc.F:203:19: 52 | call iread(5,version,1) | 2 ...... 203 | call iread(5,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) pspw_reformat_c_wvfnc.F:217:20: 69 | call iwrite(6,version,1) | 2 ...... 217 | call iwrite(6,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) pspw_reformat_c_wvfnc.F:220:20: 69 | call iwrite(6,version,1) | 2 ...... 220 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) pspw_reformat_c_wvfnc.F:348:19: 52 | call iread(5,version,1) | 2 ...... 348 | call iread(5,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) pspw_reformat_c_wvfnc.F:351:19: 52 | call iread(5,version,1) | 2 ...... 351 | call iread(5,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) pspw_reformat_c_wvfnc.F:365:20: 69 | call iwrite(6,version,1) | 2 ...... 365 | call iwrite(6,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) pspw_reformat_c_wvfnc.F:368:20: 69 | call iwrite(6,version,1) | 2 ...... 368 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libband.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libband.a c_wvfnc_new.o c_wvfnc_expander.o c_wvfnc_adjust.o c_v_wvfnc_new.o pspw_reformat_c_wvfnc.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libband.a Making all in lib Making all in cpsp Compiling cpsp.F... Compiling cpsp_relativistic.F... Compiling cpsp_projector.F... Compiling cpsp_stress.F... Compiling c_semicore.F... Compiling c_semicore_force.F... cpsp_stress.F:587:22: 586 | call iread(5,version,1) | 2 587 | call iread(5,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cpsp_stress.F:615:49: 605 | call Parallel_Brdcst_ivalues(MASTER,msglen,ierr) | 2 ...... 615 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) c_semicore.F:459:32: 436 | call ycopy(nfft3d,dbl_mb(c_G_indx(u)),1,dcpl_mb(Gu),1) | 2 ...... 459 | call ycopy(nfft3d,0.0d0,0,Aus,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). cpsp_relativistic.F:542:22: 335 | > orb2, npack1) | 2 ...... 542 | > dbl_mb(psi2_shift), npack1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). cpsp_relativistic.F:584:48: 294 | call C3dB_Vector_SumAll((2*nproj),dcpl_mb(zsw1u(1))) | 2 ...... 584 | call C3dB_Vector_Sumall(3*(nn),dbl_mb(sum(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). cpsp_relativistic.F:1168:34: 512 | > dbl_mb(psi1_shift), | 2 ...... 1168 | > psi1, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). cpsp_relativistic.F:1394:15: 556 | > dbl_mb(psi_shift), | 2 ...... 1394 | > psi(pshftu), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). cpsp.F:1954:22: 1952 | call iread(5,psp_type,1) | 2 1953 | call iread(5,version,1) 1954 | call iread(5,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cpsp.F:1957:22: 1955 | call dread(5,unita,9) | 2 1956 | call cread(5,atom,2) 1957 | call dread(5,amass,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) cpsp.F:1958:22: 1955 | call dread(5,unita,9) | 2 ...... 1958 | call dread(5,zv,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) cpsp.F:1967:24: 1952 | call iread(5,psp_type,1) | 2 ...... 1967 | call iread(5,n_projector,nprj) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cpsp.F:1968:24: 1952 | call iread(5,psp_type,1) | 2 ...... 1968 | call iread(5,l_projector,nprj) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cpsp.F:1969:24: 1952 | call iread(5,psp_type,1) | 2 ...... 1969 | call iread(5,m_projector,nprj) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cpsp.F:1982:22: 1955 | call dread(5,unita,9) | 2 ...... 1982 | call dread(5,rcore,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) cpsp.F:2022:49: 2011 | call Parallel_Brdcst_ivalues(MASTER,msglen,ierr) | 2 ...... 2022 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cpsp.F:2034:48: 2024 | call Parallel_Brdcst_values(MASTER,msglen,unita) | 2 ...... 2034 | call Parallel_Brdcst_values(MASTER,msglen,amass) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) cpsp.F:2036:48: 2024 | call Parallel_Brdcst_values(MASTER,msglen,unita) | 2 ...... 2036 | call Parallel_Brdcst_values(MASTER,msglen,zv) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) cpsp.F:2048:49: 2011 | call Parallel_Brdcst_ivalues(MASTER,msglen,ierr) | 2 ...... 2048 | call Parallel_Brdcst_ivalues(MASTER,msglen,n_projector) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cpsp.F:2049:49: 2011 | call Parallel_Brdcst_ivalues(MASTER,msglen,ierr) | 2 ...... 2049 | call Parallel_Brdcst_ivalues(MASTER,msglen,l_projector) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cpsp.F:2050:49: 2011 | call Parallel_Brdcst_ivalues(MASTER,msglen,ierr) | 2 ...... 2050 | call Parallel_Brdcst_ivalues(MASTER,msglen,m_projector) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cpsp.F:2061:48: 2024 | call Parallel_Brdcst_values(MASTER,msglen,unita) | 2 ...... 2061 | call Parallel_Brdcst_values(MASTER,msglen,rcore) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) cpsp.F:113:37: 113 | call ycopy(npsp*npack0,0.0d0,0,dbl_mb(vl(1)),1) | 1 ...... 1390 | call ycopy(2*nn*nprj,0.0d0,0,zsw2,1) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). cpsp.F:857:48: 771 | call C3dB_Vector_Sumall((3*ne(1)),dbl_mb(sum(1))) | 2 ...... 857 | call C3dB_Vector_SumAll((2*nn*nproj),dcpl_mb(zsw1(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). cpsp.F:964:32: 964 | call yaxpy(3*nion,1.0d0,dbl_mb(ftmp(1)),1,fion,1) | 1 ...... 1402 | call yaxpy(2*nn,G(nb,na,la),zsw1(1,a),1,zsw2(1,b),1) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). cpsp.F:964:50: 964 | call yaxpy(3*nion,1.0d0,dbl_mb(ftmp(1)),1,fion,1) | 1 ...... 1402 | call yaxpy(2*nn,G(nb,na,la),zsw1(1,a),1,zsw2(1,b),1) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). cpsp.F:1566:23: 884 | > dbl_mb(psi2_shift), npack1) | 2 ...... 1566 | > orb2, npack1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libband.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libband.a cpsp.o cpsp_relativistic.o cpsp_projector.o cpsp_stress.o c_semicore.o c_semicore_force.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libband.a Making all in ke Compiling cke.F... cke.F:236:23: 161 | > dbl_mb(shift1),dbl_mb(shift2)) | 2 ...... 236 | > orb1, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). cke.F:237:23: 161 | > dbl_mb(shift1),dbl_mb(shift2)) | 2 ...... 237 | > orb2) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). cke.F:559:72: 559 | if (.not. value) call errquit('out of stack memory',0) | 1 Warning: Missing actual argument for argument '_formal_11' at (1) cke.F:566:30: 460 | call Cram_cc_dot(nbq,dbl_mb(psi_shift), | 2 ...... 566 | call Cram_cc_dot(nbq,psi(1,n),psi(1,n),x) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). cke.F:594:72: 594 | if (.not. value) call errquit('error popping stack memory',0) | 1 Warning: Missing actual argument for argument '_formal_11' at (1) Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libband.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libband.a cke.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libband.a Making all in coulomb Compiling c_coulomb.F... Compiling c_coulomb_screened.F... c_coulomb_screened.F:190:32: 165 | call ycopy(2*nfft3d,0.0d0,0,dcpl_mb(gk(1)),1) | 2 ...... 190 | call ycopy(nfft3d,0.0d0,0,dbl_mb(glr(1)),1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). c_coulomb_screened.F:577:24: 165 | call ycopy(2*nfft3d,0.0d0,0,dcpl_mb(gk(1)),1) | 2 ...... 577 | call ycopy(n2ft3d,dcpl_mb(gk(1)), 1,dbl_mb(gr(1)), 1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). c_coulomb_screened.F:609:27: 259 | call C3dB_rc_fft3f(1,dcpl_mb(gk(1))) | 2 ...... 609 | call C3dB_rc_fft3f(1,dbl_mb(gr(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libband.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libband.a c_coulomb.o c_coulomb_screened.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libband.a Making all in electron Compiling c_electron.F... Compiling cpsi_H.F... cpsi_H.F:173:31: 173 | > dbl_mb(Hpsi_shift)) | 1 ...... 454 | > Horb_k) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). cpsi_H.F:326:29: 148 | > call C3dB_bb_Sum2(1,dbl_mb(Hpsir_shift),dcpl_mb(vpsi(1))) | 2 ...... 326 | > call C3dB_bb_Sum2(1,dcpl_mb(Horb_r(1)), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). cpsi_H.F:553:31: 437 | > orb_r, | 2 ...... 553 | > dbl_mb(psi_shift), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). c_electron.F:1893:25: 1765 | call Cram_c_Copy(nb,dbl_mb(shiftk),dbl_mb(shiftr)) | 2 ...... 1893 | call Cram_c_Copy(0,dcpl_mb(tmp1(1)),dng) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). c_electron.F:1893:42: 1765 | call Cram_c_Copy(nb,dbl_mb(shiftk),dbl_mb(shiftr)) | 2 ...... 1893 | call Cram_c_Copy(0,dcpl_mb(tmp1(1)),dng) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). c_electron.F:1902:35: 1874 | call C3dB_r_SMul1(1,scal2,dn) | 2 ...... 1902 | call C3dB_r_SMul1(1,0.5d0,dcpl_mb(tmp1(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). c_electron.F:320:28: 320 | call Cram_c_unpack(nb,dcpl_mb(tmp_r(1))) | 1 ...... 1767 | call Cram_c_unpack(nb, dbl_mb(shiftr)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). c_electron.F:321:31: 321 | call C3dB_cr_pfft3b(1,nb,dcpl_mb(tmp_r(1))) | 1 ...... 1769 | call C3dB_cr_pfft3b(1,nb,dbl_mb(shiftr)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). c_electron.F:328:20: 328 | > orb, | 1 ...... 1538 | > dbl_mb(psik_shift), | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). c_electron.F:329:20: 329 | > dcpl_mb(tmp_r(1)), | 1 ...... 1539 | > dbl_mb(psir_shift), | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). c_electron.F:330:20: 330 | > Horb) | 1 ...... 1540 | > dbl_mb(hpsi_shift)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). c_electron.F:331:36: 331 | call Cram_c_SMul1(nb,(-1.0d0),Horb) | 1 ...... 1545 | call Cram_c_SMul1(nb,(-1.0d0),dbl_mb(hpsi_shift)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). c_electron.F:377:72: 377 | > dte) | 1 Warning: Type mismatch in argument 'psi1' at (1); passed REAL(8) to COMPLEX(8) c_electron.F:377:72: 377 | > dte) | 1 Warning: Type mismatch in argument 'psi2' at (1); passed REAL(8) to COMPLEX(8) c_electron.F:377:72: 377 | > dte) | 1 Warning: Type mismatch in argument 'hpsi' at (1); passed REAL(8) to COMPLEX(8) c_electron.F:1352:72: 1352 | call print_hml_tmp(ne(1),dbl_mb(hml_shift)) | 1 Warning: Type mismatch in argument 'a' at (1); passed REAL(8) to COMPLEX(8) c_electron.F:2111:26: 1829 | call ycopy(ispin*nfft3d,0.0d0,0,dn,1) | 2 ...... 2111 | call ycopy(4*nfft3d,dcpl_mb(vall(1)),1,vall_out,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). c_electron.F:2111:45: 1829 | call ycopy(ispin*nfft3d,0.0d0,0,dn,1) | 2 ...... 2111 | call ycopy(4*nfft3d,dcpl_mb(vall(1)),1,vall_out,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libband.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libband.a c_electron.o cpsi_H.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libband.a Making all in psi Compiling cpsi.F... Compiling c_geodesic.F... Compiling c_geodesic2.F... Compiling cpsi_lmbda.F... Compiling cpsi_lmbda2.F... Compiling cpsi_KS.F... Compiling BGrsm.F... Compiling cpsi_spin2.F... Compiling c_check.F... Compiling cpsi_read.F... Compiling cpsi_write.F... Compiling crho_read.F... Compiling crho_write.F... Compiling cpsi_new.F... Compiling v_cpsi_new.F... Compiling v_cpsi_read.F... Compiling v_cpsi_write.F... Compiling c_rho_symmetrizer.F... Compiling cpsi_printeigall.F... cpsi_lmbda2.F:79:72: 79 | call cpsi_gen_UD(ms,nb,tmp(Bs),tmp(D)) | 1 Warning: Type mismatch in argument 'd' at (1); passed COMPLEX(8) to REAL(8) cpsi_lmbda2.F:85:72: 85 | > failed) | 1 Warning: Type mismatch in argument 'd' at (1); passed COMPLEX(8) to REAL(8) crho_read.F:87:25: 86 | call iread(5,version,1) | 2 87 | call iread(5,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) crho_read.F:110:56: 101 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,n) | 2 ...... 110 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) crho_write.F:90:26: 89 | call iwrite(6,version,1) | 2 90 | call iwrite(6,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) v_cpsi_write.F:92:23: 91 | call iwrite(6,version,1) | 2 92 | call iwrite(6,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) v_cpsi_write.F:101:23: 91 | call iwrite(6,version,1) | 2 ...... 101 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) v_cpsi_read.F:90:22: 89 | call iread(5,version,1) | 2 90 | call iread(5,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) v_cpsi_read.F:93:22: 89 | call iread(5,version,1) | 2 ...... 93 | call iread(5,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) v_cpsi_read.F:103:49: 101 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) | 2 102 | msglen = 3 103 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) v_cpsi_read.F:109:49: 101 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) | 2 ...... 109 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) v_cpsi_read.F:203:50: 185 | call cpsi_data_add(psi0_tag,nbq,q,dcpl_mb(tmp2(1))) | 2 ...... 203 | call cpsi_data_add(l,nbq,n,dbl_mb(tmpe(1)+n-1)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). cpsi_read.F:102:22: 101 | call iread(5,version,1) | 2 102 | call iread(5,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cpsi_read.F:105:22: 101 | call iread(5,version,1) | 2 ...... 105 | call iread(5,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cpsi_read.F:115:56: 113 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) | 2 114 | msglen = 3 115 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cpsi_read.F:121:56: 113 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) | 2 ...... 121 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cpsi_read.F:272:48: 209 | call cpsi_data_add(psi2_tag,nbq,q,dcpl_mb(tmp2(1))) | 2 ...... 272 | call cpsi_data_add(l,nbq,n,dbl_mb(tmpe(1)+n-1)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). cpsi_read.F:403:22: 101 | call iread(5,version,1) | 2 ...... 403 | call iread(5,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cpsi_read.F:406:22: 101 | call iread(5,version,1) | 2 ...... 406 | call iread(5,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cpsi_read.F:415:56: 113 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) | 2 ...... 415 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cpsi_read.F:421:56: 113 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) | 2 ...... 421 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cpsi_read.F:649:22: 101 | call iread(5,version,1) | 2 ...... 649 | call iread(5,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cpsi_read.F:652:22: 101 | call iread(5,version,1) | 2 ...... 652 | call iread(5,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cpsi_read.F:662:49: 660 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) | 2 661 | msglen = 3 662 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cpsi_read.F:668:49: 660 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) | 2 ...... 668 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) BGrsm.F:113:34: 83 | call ycopy(nsize,0.0d0,0,A,1) | 2 ...... 113 | call ycopy(nsize,0.0d0,0,dbl_mb(a_shift),1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). BGrsm.F:138:23: 83 | call ycopy(nsize,0.0d0,0,A,1) | 2 ...... 138 | call ycopy(nsize,A,1,C,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). cpsi_write.F:108:26: 107 | call iwrite(6,version,1) | 2 108 | call iwrite(6,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cpsi_write.F:117:26: 107 | call iwrite(6,version,1) | 2 ...... 117 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cpsi_write.F:310:26: 107 | call iwrite(6,version,1) | 2 ...... 310 | call iwrite(6,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cpsi_write.F:319:26: 107 | call iwrite(6,version,1) | 2 ...... 319 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cpsi_write.F:449:23: 107 | call iwrite(6,version,1) | 2 ...... 449 | call iwrite(6,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cpsi_write.F:458:23: 107 | call iwrite(6,version,1) | 2 ...... 458 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cpsi_write.F:462:24: 107 | call iwrite(6,version,1) | 2 ...... 462 | call iwrite(37,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cpsi_write.F:465:24: 107 | call iwrite(6,version,1) | 2 ...... 465 | call iwrite(37,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cpsi_write.F:589:23: 107 | call iwrite(6,version,1) | 2 ...... 589 | call iwrite(6,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cpsi_write.F:598:23: 107 | call iwrite(6,version,1) | 2 ...... 598 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) c_geodesic.F:928:25: 402 | > dbl_mb(ynewshift)) | 2 ...... 928 | > Ynew(1+(nb-1)*nbshift)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). c_geodesic.F:1018:25: 805 | > dbl_mb(tGshift),npack1, | 2 ...... 1018 | > tG(1+(nb-1)*nbshift),npack1, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). c_geodesic.F:1507:30: 392 | > dbl_mb(vtshift), | 2 ...... 1507 | > dcpl_mb(Bdag), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). c_geodesic.F:1523:30: 1421 | > dbl_mb(cpsi_data_get_allptr(Vt_tag)), | 2 ...... 1523 | > dcpl_mb(tmp2(1)), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). cpsi_KS.F:3326:33: 3324 | > dcpl_mb(r1(1))) | 2 3325 | call Cram_c_Copy(nb,dbl_mb(psi1_shift+(j-1)*nshift), 3326 | > dbl_mb(psi1_shift+(i-1)*nshift)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). cpsi_KS.F:3327:33: 3323 | call Cram_c_Copy(nb,dbl_mb(psi1_shift+(i-1)*nshift), | 2 ...... 3327 | call Cram_c_Copy(nb,dcpl_mb(r1(1)), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). cpsi_KS.F:3049:29: 2743 | call Cram_cc_dot(nb,dcpl_mb(g(1)),dcpl_mb(g(1)),sum) | 2 ...... 3049 | call Cram_cc_dot(nb,dbl_mb(psi_ptr), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). cpsi_KS.F:3084:31: 3066 | call Cram_cc_daxpy(nb,e0,dbl_mb(psi_ptr),dcpl_mb(r1(1))) | 2 ...... 3084 | > dcpl_mb(t0(1)), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). cpsi_KS.F:3241:25: 3066 | call Cram_cc_daxpy(nb,e0,dbl_mb(psi_ptr),dcpl_mb(r1(1))) | 2 ...... 3241 | > dbl_mb(psi_ptr)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). cpsi_KS.F:1728:72: 1728 | > dbl_mb(psi_ptr)) | 1 Warning: Type mismatch in argument 'horb' at (1); passed REAL(8) to COMPLEX(8) cpsi_KS.F:1733:20: 1733 | > dbl_mb(psi_ptr), | 1 ...... 2743 | call Cram_cc_dot(nb,dcpl_mb(g(1)),dcpl_mb(g(1)),sum) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). cpsi_KS.F:1748:36: 1748 | call Cram_c_SMul1(nb,sum,dbl_mb(psi_ptr)) | 1 ...... 2745 | call Cram_c_SMul1(nb,sum,dcpl_mb(g(1))) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). cpsi_KS.F:1622:72: 1622 | > dbl_mb(psi1_shift+(i-1)*nshift)) | 1 Warning: Type mismatch in argument 'horb' at (1); passed REAL(8) to COMPLEX(8) cpsi_KS.F:1202:24: 1202 | > tau_t) | 1 ...... 3238 | > dbl_mb(psi_ptr)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). cpsi_KS.F:542:72: 542 | > call cpsi_project_out_f_orb1(nb,i,dbl_mb(psi1_shift)) | 1 Warning: Type mismatch in argument 'horb' at (1); passed REAL(8) to COMPLEX(8) cpsi_KS.F:618:72: 618 | > call cpsi_project_out_f_orb1(nb,i,dbl_mb(psi1_shift)) | 1 Warning: Type mismatch in argument 'horb' at (1); passed REAL(8) to COMPLEX(8) cpsi_KS.F:707:72: 707 | call cpsi_project_out_f_orb1(nb,i,dbl_mb(psi1_shift)) | 1 Warning: Type mismatch in argument 'horb' at (1); passed REAL(8) to COMPLEX(8) cpsi_KS.F:2679:72: 2679 | call cpsi_project_out_virtual1(nb,ii,dbl_mb(epsi_ptr)) | 1 Warning: Type mismatch in argument 'horb' at (1); passed REAL(8) to COMPLEX(8) cpsi_KS.F:2700:72: 2700 | call cpsi_corrector_orb(nb,dbl_mb(epsi_ptr)) | 1 Warning: Type mismatch in argument 'orb' at (1); passed REAL(8) to COMPLEX(8) c_geodesic.F:1668:72: 1668 | denergy = denergy + denergyB | ^ Warning: 'denergy' is used uninitialized [-Wuninitialized] c_geodesic.F:1594:21: 1594 | real*8 denergy,denergyB,denergyA,denergyC,denergyBdag | ^ note: 'denergy' was declared here cpsi.F:1431:72: 1431 | call c_electron_run00(nb,psi2_tag) | 1 Warning: More actual than formal arguments in procedure call at (1) cpsi.F:4070:33: 203 | > dbl_mb(rho1(1)),1) | 2 ...... 4070 | call ycopy(2*isize,0.0d0,0,H,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). cpsi.F:4247:45: 4155 | call K1dB_Vector_SumAll(2*isize,H) | 2 ...... 4247 | call K1dB_Vector_SumAll(ne(1)+ne(2),dbl_mb(tmp(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). cpsi.F:4325:50: 3204 | > mt_log,1,psi_nogrid)) | 2 ...... 4325 | if (.not.btdb_get(rtdb,'dos:alpha',mt_dbl,1,alpha)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libband.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libband.a cpsi.o c_geodesic.o c_geodesic2.o cpsi_lmbda.o cpsi_lmbda2.o cpsi_KS.o BGrsm.o cpsi_spin2.o c_check.o cpsi_read.o cpsi_write.o crho_read.o crho_write.o cpsi_new.o v_cpsi_new.o v_cpsi_read.o v_cpsi_write.o c_rho_symmetrizer.o cpsi_printeigall.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libband.a Making all in hfx Compiling band_hfx.F... band_hfx.F:53:37: 41 | if (.not.btdb_get(rtdb,'band:HFX',mt_log,1,hfx_on)) | 2 ...... 53 | > mt_dbl,1,rcut)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). band_hfx.F:357:72: 357 | > dbl_mb(cpsi_data_get_chnk(Hpsi_r_tag,nb1))) | 1 Warning: Type mismatch in argument 'psi_r' at (1); passed REAL(8) to COMPLEX(8) band_hfx.F:357:72: 357 | > dbl_mb(cpsi_data_get_chnk(Hpsi_r_tag,nb1))) | 1 Warning: Type mismatch in argument 'hpsi_r' at (1); passed REAL(8) to COMPLEX(8) band_hfx.F:373:72: 373 | > dbl_mb(cpsi_data_get_chnk(Hpsi_r_tag,nb2))) | 1 Warning: Type mismatch in argument 'psi1_r' at (1); passed REAL(8) to COMPLEX(8) band_hfx.F:373:72: 373 | > dbl_mb(cpsi_data_get_chnk(Hpsi_r_tag,nb2))) | 1 Warning: Type mismatch in argument 'psi2_r' at (1); passed REAL(8) to COMPLEX(8) band_hfx.F:373:72: 373 | > dbl_mb(cpsi_data_get_chnk(Hpsi_r_tag,nb2))) | 1 Warning: Type mismatch in argument 'hpsi1_r' at (1); passed REAL(8) to COMPLEX(8) band_hfx.F:373:72: 373 | > dbl_mb(cpsi_data_get_chnk(Hpsi_r_tag,nb2))) | 1 Warning: Type mismatch in argument 'hpsi2_r' at (1); passed REAL(8) to COMPLEX(8) band_hfx.F:424:72: 424 | > dbl_mb(cpsi_data_get_chnk(Hpsi_rep1_tag,nb2))) | 1 Warning: Type mismatch in argument 'psi1_r' at (1); passed REAL(8) to COMPLEX(8) band_hfx.F:424:72: 424 | > dbl_mb(cpsi_data_get_chnk(Hpsi_rep1_tag,nb2))) | 1 Warning: Type mismatch in argument 'psi2_r' at (1); passed REAL(8) to COMPLEX(8) band_hfx.F:424:72: 424 | > dbl_mb(cpsi_data_get_chnk(Hpsi_rep1_tag,nb2))) | 1 Warning: Type mismatch in argument 'hpsi1_r' at (1); passed REAL(8) to COMPLEX(8) band_hfx.F:424:72: 424 | > dbl_mb(cpsi_data_get_chnk(Hpsi_rep1_tag,nb2))) | 1 Warning: Type mismatch in argument 'hpsi2_r' at (1); passed REAL(8) to COMPLEX(8) band_hfx.F:469:72: 469 | > dbl_mb(cpsi_data_get_chnk(Hpsi_r_tag,nb1))) | 1 Warning: Type mismatch in argument 'psi1_r' at (1); passed REAL(8) to COMPLEX(8) band_hfx.F:469:72: 469 | > dbl_mb(cpsi_data_get_chnk(Hpsi_r_tag,nb1))) | 1 Warning: Type mismatch in argument 'psi2_r' at (1); passed REAL(8) to COMPLEX(8) band_hfx.F:469:72: 469 | > dbl_mb(cpsi_data_get_chnk(Hpsi_r_tag,nb1))) | 1 Warning: Type mismatch in argument 'hpsi1_r' at (1); passed REAL(8) to COMPLEX(8) band_hfx.F:498:72: 498 | > dbl_mb(cpsi_data_get_chnk(Hpsi_r_tag,nb1))) | 1 Warning: Type mismatch in argument 'psi_r' at (1); passed REAL(8) to COMPLEX(8) band_hfx.F:498:72: 498 | > dbl_mb(cpsi_data_get_chnk(Hpsi_r_tag,nb1))) | 1 Warning: Type mismatch in argument 'hpsi_r' at (1); passed REAL(8) to COMPLEX(8) band_hfx.F:515:72: 515 | > dbl_mb(cpsi_data_get_chnk(Hpsi_r_tag,nb2))) | 1 Warning: Type mismatch in argument 'psi1_r' at (1); passed REAL(8) to COMPLEX(8) band_hfx.F:515:72: 515 | > dbl_mb(cpsi_data_get_chnk(Hpsi_r_tag,nb2))) | 1 Warning: Type mismatch in argument 'psi2_r' at (1); passed REAL(8) to COMPLEX(8) band_hfx.F:515:72: 515 | > dbl_mb(cpsi_data_get_chnk(Hpsi_r_tag,nb2))) | 1 Warning: Type mismatch in argument 'hpsi1_r' at (1); passed REAL(8) to COMPLEX(8) band_hfx.F:515:72: 515 | > dbl_mb(cpsi_data_get_chnk(Hpsi_r_tag,nb2))) | 1 Warning: Type mismatch in argument 'hpsi2_r' at (1); passed REAL(8) to COMPLEX(8) band_hfx.F:588:37: 309 | call ycopy(4*nbrillq_max,0.0d0,0,dbl_mb(kw_rep1(1)),1) | 2 ...... 588 | call ycopy(2*nfft3d,0.0d0,0,Horb_r,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). band_hfx.F:599:72: 599 | > orb_r,Horb_r) | 1 Warning: Type mismatch in argument 'psi1_r' at (1); passed REAL(8) to COMPLEX(8) Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libband.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libband.a band_hfx.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libband.a Making all in Grsm_list Compiling band_Grsm_list.F... Compiling band_lmbfgs.F... band_lmbfgs.F:86:32: 30 | call yscal(ngras,(-1.0d0),g,1) | 2 ...... 86 | call yscal(ngras,(-1.0d0),dbl_mb(yy(1)),1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). band_lmbfgs.F:88:40: 31 | call band_Grsm_list_store(2*m-1,g) | 2 ...... 88 | call band_Grsm_list_store(2*m-1,dbl_mb(yy(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). band_lmbfgs.F:100:25: 95 | > dbl_mb(ss(1)),npack1, | 2 ...... 100 | > s,npack1, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). band_lmbfgs.F:103:35: 85 | call yaxpy(ngras,(-1.0d0),g,1,dbl_mb(yy(1)),1) | 2 ...... 103 | call yaxpy(ngras,(-alpha(m)),dbl_mb(yy(1)),1,s,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). band_lmbfgs.F:103:51: 85 | call yaxpy(ngras,(-1.0d0),g,1,dbl_mb(yy(1)),1) | 2 ...... 103 | call yaxpy(ngras,(-alpha(m)),dbl_mb(yy(1)),1,s,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libband.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libband.a band_Grsm_list.o band_lmbfgs.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libband.a Making all in borbs Compiling borbs.F... Compiling borb_projector.F... borbs.F:447:22: 446 | call iread(5,version,1) | 2 447 | call iread(5,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) borbs.F:452:22: 448 | call dread(5,unita,9) | 2 ...... 452 | call dread(5,rcut,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) borbs.F:453:22: 448 | call dread(5,unita,9) | 2 ...... 453 | call dread(5,lmbda,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) borbs.F:494:49: 483 | call Parallel_Brdcst_ivalues(MASTER,msglen,ierr) | 2 ...... 494 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) borbs.F:501:49: 483 | call Parallel_Brdcst_ivalues(MASTER,msglen,ierr) | 2 ...... 501 | call Parallel_Brdcst_ivalues(MASTER,msglen,iatom) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) borbs.F:509:48: 496 | call Parallel_Brdcst_values(MASTER,msglen,unita) | 2 ...... 509 | call Parallel_Brdcst_values(MASTER,msglen,rcut) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) borbs.F:510:48: 496 | call Parallel_Brdcst_values(MASTER,msglen,unita) | 2 ...... 510 | call Parallel_Brdcst_values(MASTER,msglen,lmbda) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) borbs.F:612:72: 612 | > ierr) | 1 Warning: Type mismatch in argument 'tmp' at (1); passed REAL(8) to COMPLEX(8) Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libband.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libband.a borbs.o borb_projector.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libband.a Making all in dplot Compiling band_dplot_input.F... Compiling band_dplot.F... Compiling band_dplot_iteration.F... band_dplot_input.F:304:42: 82 | value = rtdb_put(rtdb,'band_dplot:count',mt_int,1,count) | 2 ...... 304 | > mt_dbl,3,o) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). band_dplot.F:661:49: 626 | call K1dB_Vector_SumAll(nfft3d,dbl_mb(rho(1))) | 2 ...... 661 | call K1dB_Vector_SumAll(2*nfft3d,dcpl_mb(orb(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). band_dplot.F:1018:30: 433 | if (btdb_get(rtdb,'band_dplot:3d_grid:nx',mt_int,1,i)) | 2 ...... 1018 | > mt_dbl,1,position_tolerance)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). band_dplot.F:895:30: 895 | call ycopy(ispin*nfft3d,0.0d0,0,dn,1) | 1 ...... 1765 | call ycopy(2*nfft3d,orb,1,dcpl_mb(tmp2(1)),1) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). band_dplot.F:895:38: 895 | call ycopy(ispin*nfft3d,0.0d0,0,dn,1) | 1 ...... 1765 | call ycopy(2*nfft3d,orb,1,dcpl_mb(tmp2(1)),1) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). band_dplot.F:928:36: 928 | call yscal(ispin*nfft3d,scal2,dn,1) | 1 ...... 1766 | call yscal(2*nfft3d,scal1,dcpl_mb(tmp2(1)),1) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libband.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libband.a band_dplot_input.o band_dplot.o band_dplot_iteration.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libband.a Making all in analysis Making all in APC Compiling band_analysis.F... Compiling orb_pop_borb.F... band_analysis.F:161:40: 138 | if (.not. btdb_get(rtdb,id,mt_int,1,int_mb(lorb(1)+k-1))) then | 2 ...... 161 | > dbl_mb(b0(1)+(k-1)*6))) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). band_analysis.F:312:44: 310 | call ycopy(nemax,0.0d0,0,dbl_mb(eig(1)),1) | 2 311 | call ycopy(nemax,0.0d0,0,dbl_mb(sum(1)),1) 312 | call ycopy(2*36*nion*nemax,0.0d0,0,dcpl_mb(a(1)),1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). band_analysis.F:333:49: 331 | call K1dB_Vector_SumAll(nemax,dbl_mb(eig(1))) | 2 332 | call K1dB_Vector_SumAll(nemax,dbl_mb(sum(1))) 333 | call K1dB_Vector_SumAll(2*36*nion*nemax,dcpl_mb(a(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Compiling band_APC.F... Compiling band_atom_Efield.F... band_APC.F:55:52: 51 | if (.not.btdb_get(rtdb,'nwpw:APC',mt_log,1,doapc)) | 2 ...... 55 | value = btdb_get(rtdb,'nwpw_APC:nga',mt_int,1,nga) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libband.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libband.a band_APC.o band_atom_Efield.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libband.a Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libband.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libband.a band_analysis.o orb_pop_borb.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libband.a Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libband.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libband.a band_input.o task_band.o band_energy.o band_noit_energy.o band_gradient.o band_stress.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libband.a Making all in ofpw Making all in minimizer Compiling ofpw_energy.F... Compiling task_ofpw.F... Compiling ofpw_minimizer.F... Compiling ofpw_cgsd_energy.F... Compiling ofpw_cgminimize.F... ofpw_minimizer.F:503:25: 500 | value = btdb_put(rtdb,'ofpw:energy',mt_dbl,1,EV) | 2 ...... 503 | > 3,dipole) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) ofpw_minimizer.F:514:25: 500 | value = btdb_put(rtdb,'ofpw:energy',mt_dbl,1,EV) | 2 ...... 514 | > 9,stress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) ofpw_minimizer.F:517:25: 500 | value = btdb_put(rtdb,'ofpw:energy',mt_dbl,1,EV) | 2 ...... 517 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libofpw.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libofpw.a ofpw_minimizer.o ofpw_cgsd_energy.o ofpw_cgminimize.o ar: creating /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libofpw.a ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libofpw.a Making all in cpsd Compiling ofpwsd.F... Compiling inner_loop_ofpw.F... Compiling chi_lmbda.f... inner_loop_ofpw.F:160:32: 141 | call ycopy(2*npack0,0.0d0,0,dcpl_mb(vl(1)),1) | 2 ...... 160 | call ycopy(n2ft3d,0.0d0,0,dbl_mb(v_wgc(1)),1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). inner_loop_ofpw.F:196:34: 141 | call ycopy(2*npack0,0.0d0,0,dcpl_mb(vl(1)),1) | 2 ...... 196 | call ycopy(2*npack1*ispin,psi2,1,psi1,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). inner_loop_ofpw.F:238:44: 211 | call Pack_c_Copy(1,psi1(1,n),psi_r(1,n)) | 2 ...... 238 | call Pack_c_Copy(0,dcpl_mb(tmp1(1)),dcpl_mb(dng(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). inner_loop_ofpw.F:249:36: 234 | call D3dB_r_SMul(1,scal1,dbl_mb(rho(1)),dcpl_mb(tmp1(1))) | 2 ...... 249 | call D3dB_r_SMul(1,0.5d0,dcpl_mb(tmp1(1)),dcpl_mb(tmp1(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). inner_loop_ofpw.F:255:27: 233 | call D3dB_rr_Sum(1,dn(1,1),dn(1,ispin),dbl_mb(rho(1))) | 2 ...... 255 | > dcpl_mb(tmp1(1)), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libofpw.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libofpw.a ofpwsd.o inner_loop_ofpw.o chi_lmbda.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libofpw.a Making all in lib Making all in chi Compiling chi_read.F... Compiling chi_write.F... Compiling chi_new.F... Compiling chi_expander.F... chi_write.F:86:23: 85 | call iwrite(6,version,1) | 2 86 | call iwrite(6,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) chi_write.F:89:23: 85 | call iwrite(6,version,1) | 2 ...... 89 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) chi_expander.F:60:19: 59 | call iread(5,version,1) | 2 60 | call iread(5,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) chi_expander.F:63:19: 59 | call iread(5,version,1) | 2 ...... 63 | call iread(5,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) chi_expander.F:72:20: 71 | call iwrite(6,version,1) | 2 72 | call iwrite(6,dngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) chi_expander.F:75:20: 71 | call iwrite(6,version,1) | 2 ...... 75 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) chi_expander.F:100:23: 61 | call dread(5,unita,9) | 2 ...... 100 | call dread(5,dcpl_mb(cfull(1)),n2ft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). chi_expander.F:106:24: 73 | call dwrite(6,unita,9) | 2 ...... 106 | call dwrite(6,dcpl_mb(dcfull(1)),dn2ft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). chi_read.F:73:22: 72 | call iread(5,version,1) | 2 73 | call iread(5,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) chi_read.F:76:22: 72 | call iread(5,version,1) | 2 ...... 76 | call iread(5,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) chi_read.F:84:49: 82 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) | 2 83 | msglen = 3 84 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) chi_read.F:90:49: 82 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) | 2 ...... 90 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libofpw.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libofpw.a chi_read.o chi_write.o chi_new.o chi_expander.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libofpw.a Making all in electron Compiling chi_H.F... Compiling chi_Hv4.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libofpw.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libofpw.a chi_H.o chi_Hv4.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libofpw.a Making all in ke Compiling v_thomasfermi.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libofpw.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libofpw.a v_thomasfermi.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libofpw.a Making all in WGC Compiling wgc.F... wgc.F:345:51: 230 | call D3dB_rr_Sum(1,dn,dn(1+n2ft3d*(ispin-1)),dbl_mb(rho1(1))) | 2 ...... 345 | call D3dB_rr_Sum(1,dn,dn(1+n2ft3d*(ispin-1)),dcpl_mb(rho1(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). wgc.F:346:33: 231 | call D3dB_r_notZero_Ends(1,dbl_mb(rho1(1))) | 2 ...... 346 | call D3dB_r_notZero_Ends(1,dcpl_mb(rho1(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). wgc.F:347:37: 232 | call D3dB_r_Power1(1,wgc_tune1,dbl_mb(rho1(1))) | 2 ...... 347 | call D3dB_r_Power1(1,wgc_tune1,dcpl_mb(rho1(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). wgc.F:348:30: 233 | call D3dB_r_Zero_Ends(1,dbl_mb(rho1(1))) | 2 ...... 348 | call D3dB_r_Zero_Ends(1,dcpl_mb(rho1(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). wgc.F:350:30: 235 | call D3dB_rc_pfft3f(1,0,dbl_mb(rho1(1))) | 2 ...... 350 | call D3dB_rc_pfft3f(1,0,dcpl_mb(rho1(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). wgc.F:351:25: 236 | call Pack_c_pack(0,dbl_mb(rho1(1))) | 2 ...... 351 | call Pack_c_pack(0,dcpl_mb(rho1(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libofpw.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libofpw.a wgc.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libofpw.a Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libofpw.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libofpw.a ofpw_energy.o task_ofpw.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libofpw.a USE_OPENMP undefined USE_OPENMP undefined Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpw.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpw.a nwpw_input.o nwpw_default.o nwpw_vectors_input.o ar: creating /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpw.a ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpw.a Making libraries in fft Making all in pfft1.0 Making all in fftpack Compiling dcfftb.F... Compiling scfftb.F... Compiling dcfftf.F... Compiling scfftf.F... Compiling dcffti.F... Compiling scffti.F... Compiling dcftb1.F... Compiling scftb1.F... Compiling dcftf1.F... Compiling scftf1.F... Compiling dcfti1.F... Compiling dpssb.F... Compiling scfti1.F... Compiling spssb.F... Compiling spssb2.F... Compiling dpssb3.F... Compiling dpssb2.F... Compiling spssb3.F... Compiling dpssb4.F... Compiling spssb4.F... Compiling dpssb5.F... dpssb2.F:25:41: 20 | do 103 i=2,ido,2 | 2 ...... 25 | ch(i,k,2) = wa1(i-1)*ti2+wa1(i)*tr2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dpssb2.F:26:43: 20 | do 103 i=2,ido,2 | 2 ...... 26 | ch(i-1,k,2) = wa1(i-1)*tr2-wa1(i)*ti2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dpssb3.F:46:41: 33 | do 103 i=2,ido,2 | 2 ...... 46 | ch(i,k,2) = wa1(i-1)*di2+wa1(i)*dr2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dpssb3.F:47:43: 33 | do 103 i=2,ido,2 | 2 ...... 47 | ch(i-1,k,2) = wa1(i-1)*dr2-wa1(i)*di2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dpssb3.F:48:41: 33 | do 103 i=2,ido,2 | 2 ...... 48 | ch(i,k,3) = wa2(i-1)*di3+wa2(i)*dr3 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dpssb3.F:49:43: 33 | do 103 i=2,ido,2 | 2 ...... 49 | ch(i-1,k,3) = wa2(i-1)*dr3-wa2(i)*di3 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dpssb5.F:81:43: 54 | do 103 i=2,ido,2 | 2 ...... 81 | ch(i-1,k,2) = wa1(i-1)*dr2-wa1(i)*di2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dpssb5.F:82:41: 54 | do 103 i=2,ido,2 | 2 ...... 82 | ch(i,k,2) = wa1(i-1)*di2+wa1(i)*dr2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dpssb5.F:83:43: 54 | do 103 i=2,ido,2 | 2 ...... 83 | ch(i-1,k,3) = wa2(i-1)*dr3-wa2(i)*di3 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dpssb5.F:84:41: 54 | do 103 i=2,ido,2 | 2 ...... 84 | ch(i,k,3) = wa2(i-1)*di3+wa2(i)*dr3 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dpssb5.F:85:43: 54 | do 103 i=2,ido,2 | 2 ...... 85 | ch(i-1,k,4) = wa3(i-1)*dr4-wa3(i)*di4 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dpssb5.F:86:41: 54 | do 103 i=2,ido,2 | 2 ...... 86 | ch(i,k,4) = wa3(i-1)*di4+wa3(i)*dr4 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dpssb5.F:87:43: 54 | do 103 i=2,ido,2 | 2 ...... 87 | ch(i-1,k,5) = wa4(i-1)*dr5-wa4(i)*di5 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dpssb5.F:88:41: 54 | do 103 i=2,ido,2 | 2 ...... 88 | ch(i,k,5) = wa4(i-1)*di5+wa4(i)*dr5 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) Compiling spssb5.F... dpssb4.F:51:43: 34 | do 103 i=2,ido,2 | 2 ...... 51 | ch(i-1,k,2) = wa1(i-1)*cr2-wa1(i)*ci2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dpssb4.F:52:41: 34 | do 103 i=2,ido,2 | 2 ...... 52 | ch(i,k,2) = wa1(i-1)*ci2+wa1(i)*cr2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dpssb4.F:53:43: 34 | do 103 i=2,ido,2 | 2 ...... 53 | ch(i-1,k,3) = wa2(i-1)*cr3-wa2(i)*ci3 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dpssb4.F:54:41: 34 | do 103 i=2,ido,2 | 2 ...... 54 | ch(i,k,3) = wa2(i-1)*ci3+wa2(i)*cr3 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dpssb4.F:55:43: 34 | do 103 i=2,ido,2 | 2 ...... 55 | ch(i-1,k,4) = wa3(i-1)*cr4-wa3(i)*ci4 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dpssb4.F:56:41: 34 | do 103 i=2,ido,2 | 2 ...... 56 | ch(i,k,4) = wa3(i-1)*ci4+wa3(i)*cr4 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) Compiling dpssf.F... Compiling dpssf2.F... Compiling spssf.F... Compiling spssf2.F... Compiling dpssf3.F... dpssf2.F:25:41: 20 | do 103 i=2,ido,2 | 2 ...... 25 | ch(i,k,2) = wa1(i-1)*ti2-wa1(i)*tr2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dpssf2.F:26:43: 20 | do 103 i=2,ido,2 | 2 ...... 26 | ch(i-1,k,2) = wa1(i-1)*tr2+wa1(i)*ti2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dpssf3.F:44:41: 31 | do 103 i=2,ido,2 | 2 ...... 44 | ch(i,k,2) = wa1(i-1)*di2-wa1(i)*dr2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dpssf3.F:45:43: 31 | do 103 i=2,ido,2 | 2 ...... 45 | ch(i-1,k,2) = wa1(i-1)*dr2+wa1(i)*di2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dpssf3.F:46:41: 31 | do 103 i=2,ido,2 | 2 ...... 46 | ch(i,k,3) = wa2(i-1)*di3-wa2(i)*dr3 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dpssf3.F:47:43: 31 | do 103 i=2,ido,2 | 2 ...... 47 | ch(i-1,k,3) = wa2(i-1)*dr3+wa2(i)*di3 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) Compiling spssf3.F... Compiling dpssf4.F... Compiling spssf4.F... Compiling dpssf5.F... Compiling spssf5.F... Compiling srfftb.F... Compiling drfftb.F... Compiling drfftf.F... dpssf5.F:76:43: 49 | do 103 i=2,ido,2 | 2 ...... 76 | ch(i-1,k,2) = wa1(i-1)*dr2+wa1(i)*di2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dpssf5.F:77:41: 49 | do 103 i=2,ido,2 | 2 ...... 77 | ch(i,k,2) = wa1(i-1)*di2-wa1(i)*dr2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dpssf5.F:78:43: 49 | do 103 i=2,ido,2 | 2 ...... 78 | ch(i-1,k,3) = wa2(i-1)*dr3+wa2(i)*di3 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dpssf5.F:79:41: 49 | do 103 i=2,ido,2 | 2 ...... 79 | ch(i,k,3) = wa2(i-1)*di3-wa2(i)*dr3 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dpssf5.F:80:43: 49 | do 103 i=2,ido,2 | 2 ...... 80 | ch(i-1,k,4) = wa3(i-1)*dr4+wa3(i)*di4 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dpssf5.F:81:41: 49 | do 103 i=2,ido,2 | 2 ...... 81 | ch(i,k,4) = wa3(i-1)*di4-wa3(i)*dr4 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dpssf5.F:82:43: 49 | do 103 i=2,ido,2 | 2 ...... 82 | ch(i-1,k,5) = wa4(i-1)*dr5+wa4(i)*di5 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dpssf5.F:83:41: 49 | do 103 i=2,ido,2 | 2 ...... 83 | ch(i,k,5) = wa4(i-1)*di5-wa4(i)*dr5 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) Compiling srfftf.F... dpssf4.F:51:43: 34 | do 103 i=2,ido,2 | 2 ...... 51 | ch(i-1,k,2) = wa1(i-1)*cr2+wa1(i)*ci2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dpssf4.F:52:41: 34 | do 103 i=2,ido,2 | 2 ...... 52 | ch(i,k,2) = wa1(i-1)*ci2-wa1(i)*cr2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dpssf4.F:53:43: 34 | do 103 i=2,ido,2 | 2 ...... 53 | ch(i-1,k,3) = wa2(i-1)*cr3+wa2(i)*ci3 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dpssf4.F:54:41: 34 | do 103 i=2,ido,2 | 2 ...... 54 | ch(i,k,3) = wa2(i-1)*ci3-wa2(i)*cr3 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dpssf4.F:55:43: 34 | do 103 i=2,ido,2 | 2 ...... 55 | ch(i-1,k,4) = wa3(i-1)*cr4+wa3(i)*ci4 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dpssf4.F:56:41: 34 | do 103 i=2,ido,2 | 2 ...... 56 | ch(i,k,4) = wa3(i-1)*ci4-wa3(i)*cr4 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) Compiling drffti.F... Compiling srffti.F... Compiling drftb1.F... Compiling srftb1.F... Compiling drftf1.F... Compiling srftf1.F... Compiling drfti1.F... Compiling srfti1.F... Compiling dradb2.F... Compiling sradb2.F... Compiling dradb3.F... Compiling sradb3.F... dradb2.F:33:44: 28 | do i = 1, (ido - 1)/2 | 2 ...... 33 | ch(i*2,k,2) = wa1(i*2-1)*tr2 - wa1(i*2)*ti2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dradb2.F:34:46: 28 | do i = 1, (ido - 1)/2 | 2 ...... 34 | ch(1+i*2,k,2) = wa1(i*2-1)*ti2 + wa1(i*2)*tr2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dradb3.F:46:44: 33 | do i = 1, ((ido - 1)/2) | 2 ...... 46 | ch(i*2,k,2) = wa1(i*2-1)*dr2 - wa1(i*2)*di2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dradb3.F:47:46: 33 | do i = 1, ((ido - 1)/2) | 2 ...... 47 | ch(1+i*2,k,2) = wa1(i*2-1)*di2 + wa1(i*2)*dr2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dradb3.F:48:44: 33 | do i = 1, ((ido - 1)/2) | 2 ...... 48 | ch(i*2,k,3) = wa2(i*2-1)*dr3 - wa2(i*2)*di3 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dradb3.F:49:46: 33 | do i = 1, ((ido - 1)/2) | 2 ...... 49 | ch(1+i*2,k,3) = wa2(i*2-1)*di3 + wa2(i*2)*dr3 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) Compiling dradb4.F... Compiling sradb4.F... Compiling dradb5.F... Compiling sradb5.F... dradb4.F:54:44: 37 | do i = 1, ((ido - 1)/2) | 2 ...... 54 | ch(i*2,k,2) = wa1(i*2-1)*cr2 - wa1(i*2)*ci2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dradb4.F:55:46: 37 | do i = 1, ((ido - 1)/2) | 2 ...... 55 | ch(1+i*2,k,2) = wa1(i*2-1)*ci2 + wa1(i*2)*cr2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dradb4.F:56:44: 37 | do i = 1, ((ido - 1)/2) | 2 ...... 56 | ch(i*2,k,3) = wa2(i*2-1)*cr3 - wa2(i*2)*ci3 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dradb4.F:57:46: 37 | do i = 1, ((ido - 1)/2) | 2 ...... 57 | ch(1+i*2,k,3) = wa2(i*2-1)*ci3 + wa2(i*2)*cr3 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dradb4.F:58:44: 37 | do i = 1, ((ido - 1)/2) | 2 ...... 58 | ch(i*2,k,4) = wa3(i*2-1)*cr4 - wa3(i*2)*ci4 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dradb4.F:59:46: 37 | do i = 1, ((ido - 1)/2) | 2 ...... 59 | ch(1+i*2,k,4) = wa3(i*2-1)*ci4 + wa3(i*2)*cr4 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dradb5.F:71:44: 44 | do i = 1, ((ido - 1)/2) | 2 ...... 71 | ch(i*2,k,2) = wa1(i*2-1)*dr2 - wa1(i*2)*di2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dradb5.F:72:46: 44 | do i = 1, ((ido - 1)/2) | 2 ...... 72 | ch(1+i*2,k,2) = wa1(i*2-1)*di2 + wa1(i*2)*dr2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dradb5.F:73:44: 44 | do i = 1, ((ido - 1)/2) | 2 ...... 73 | ch(i*2,k,3) = wa2(i*2-1)*dr3 - wa2(i*2)*di3 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dradb5.F:74:46: 44 | do i = 1, ((ido - 1)/2) | 2 ...... 74 | ch(1+i*2,k,3) = wa2(i*2-1)*di3 + wa2(i*2)*dr3 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dradb5.F:75:44: 44 | do i = 1, ((ido - 1)/2) | 2 ...... 75 | ch(i*2,k,4) = wa3(i*2-1)*dr4 - wa3(i*2)*di4 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dradb5.F:76:46: 44 | do i = 1, ((ido - 1)/2) | 2 ...... 76 | ch(1+i*2,k,4) = wa3(i*2-1)*di4 + wa3(i*2)*dr4 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dradb5.F:77:44: 44 | do i = 1, ((ido - 1)/2) | 2 ...... 77 | ch(i*2,k,5) = wa4(i*2-1)*dr5 - wa4(i*2)*di5 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dradb5.F:78:46: 44 | do i = 1, ((ido - 1)/2) | 2 ...... 78 | ch(1+i*2,k,5) = wa4(i*2-1)*di5 + wa4(i*2)*dr5 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) Compiling dradbg.F... Compiling sradbg.F... Compiling dradf2.F... Compiling sradf2.F... dradf2.F:29:44: 28 | do i = 1, ((ido - 1)/2) | 2 29 | tr2 = wa1(i*2-1)*cc(i*2,k,2) + wa1(i*2)*cc(1+i*2,k,2) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dradf2.F:30:46: 28 | do i = 1, ((ido - 1)/2) | 2 29 | tr2 = wa1(i*2-1)*cc(i*2,k,2) + wa1(i*2)*cc(1+i*2,k,2) 30 | ti2 = wa1(i*2-1)*cc(1+i*2,k,2) - wa1(i*2)*cc(i*2,k,2) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) Compiling dradf3.F... Compiling sradf3.F... Compiling dradf4.F... dradf3.F:32:44: 31 | do i = 1, ((ido - 1)/2) | 2 32 | dr2 = wa1(i*2-1)*cc(i*2,k,2) + wa1(i*2)*cc(1+i*2,k,2) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dradf3.F:33:46: 31 | do i = 1, ((ido - 1)/2) | 2 32 | dr2 = wa1(i*2-1)*cc(i*2,k,2) + wa1(i*2)*cc(1+i*2,k,2) 33 | di2 = wa1(i*2-1)*cc(1+i*2,k,2) - wa1(i*2)*cc(i*2,k,2) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dradf3.F:34:44: 31 | do i = 1, ((ido - 1)/2) | 2 ...... 34 | dr3 = wa2(i*2-1)*cc(i*2,k,3) + wa2(i*2)*cc(1+i*2,k,3) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dradf3.F:35:46: 31 | do i = 1, ((ido - 1)/2) | 2 ...... 35 | di3 = wa2(i*2-1)*cc(1+i*2,k,3) - wa2(i*2)*cc(i*2,k,3) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) Compiling sradf4.F... Compiling dradf5.F... dradf4.F:36:44: 35 | do i = 1, ((ido - 1)/2) | 2 36 | cr2 = wa1(i*2-1)*cc(i*2,k,2) + wa1(i*2)*cc(1+i*2,k,2) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dradf4.F:37:46: 35 | do i = 1, ((ido - 1)/2) | 2 36 | cr2 = wa1(i*2-1)*cc(i*2,k,2) + wa1(i*2)*cc(1+i*2,k,2) 37 | ci2 = wa1(i*2-1)*cc(1+i*2,k,2) - wa1(i*2)*cc(i*2,k,2) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dradf4.F:38:44: 35 | do i = 1, ((ido - 1)/2) | 2 ...... 38 | cr3 = wa2(i*2-1)*cc(i*2,k,3) + wa2(i*2)*cc(1+i*2,k,3) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dradf4.F:39:46: 35 | do i = 1, ((ido - 1)/2) | 2 ...... 39 | ci3 = wa2(i*2-1)*cc(1+i*2,k,3) - wa2(i*2)*cc(i*2,k,3) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dradf4.F:40:44: 35 | do i = 1, ((ido - 1)/2) | 2 ...... 40 | cr4 = wa3(i*2-1)*cc(i*2,k,4) + wa3(i*2)*cc(1+i*2,k,4) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dradf4.F:41:46: 35 | do i = 1, ((ido - 1)/2) | 2 ...... 41 | ci4 = wa3(i*2-1)*cc(1+i*2,k,4) - wa3(i*2)*cc(i*2,k,4) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dradf5.F:41:44: 40 | do i = 1, ((ido - 1)/2) | 2 41 | dr2 = wa1(i*2-1)*cc(i*2,k,2) + wa1(i*2)*cc(1+i*2,k,2) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dradf5.F:42:46: 40 | do i = 1, ((ido - 1)/2) | 2 41 | dr2 = wa1(i*2-1)*cc(i*2,k,2) + wa1(i*2)*cc(1+i*2,k,2) 42 | di2 = wa1(i*2-1)*cc(1+i*2,k,2) - wa1(i*2)*cc(i*2,k,2) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dradf5.F:43:44: 40 | do i = 1, ((ido - 1)/2) | 2 ...... 43 | dr3 = wa2(i*2-1)*cc(i*2,k,3) + wa2(i*2)*cc(1+i*2,k,3) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dradf5.F:44:46: 40 | do i = 1, ((ido - 1)/2) | 2 ...... 44 | di3 = wa2(i*2-1)*cc(1+i*2,k,3) - wa2(i*2)*cc(i*2,k,3) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dradf5.F:45:44: 40 | do i = 1, ((ido - 1)/2) | 2 ...... 45 | dr4 = wa3(i*2-1)*cc(i*2,k,4) + wa3(i*2)*cc(1+i*2,k,4) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dradf5.F:46:46: 40 | do i = 1, ((ido - 1)/2) | 2 ...... 46 | di4 = wa3(i*2-1)*cc(1+i*2,k,4) - wa3(i*2)*cc(i*2,k,4) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dradf5.F:47:44: 40 | do i = 1, ((ido - 1)/2) | 2 ...... 47 | dr5 = wa4(i*2-1)*cc(i*2,k,5) + wa4(i*2)*cc(1+i*2,k,5) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dradf5.F:48:46: 40 | do i = 1, ((ido - 1)/2) | 2 ...... 48 | di5 = wa4(i*2-1)*cc(1+i*2,k,5) - wa4(i*2)*cc(i*2,k,5) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) Compiling sradf5.F... Compiling dradfg.F... Compiling sradfg.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpfft.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpfft.a dcfftb.o scfftb.o dcfftf.o scfftf.o dcffti.o scffti.o dcftb1.o scftb1.o dcftf1.o scftf1.o dcfti1.o scfti1.o dpssb.o spssb.o dpssb2.o spssb2.o dpssb3.o spssb3.o dpssb4.o spssb4.o dpssb5.o spssb5.o dpssf.o spssf.o dpssf2.o spssf2.o dpssf3.o spssf3.o dpssf4.o spssf4.o dpssf5.o spssf5.o drfftb.o srfftb.o drfftf.o srfftf.o drffti.o srffti.o drftb1.o srftb1.o drftf1.o srftf1.o drfti1.o srfti1.o dradb2.o sradb2.o dradb3.o sradb3.o dradb4.o sradb4.o dradb5.o sradb5.o dradbg.o sradbg.o dradf2.o sradf2.o dradf3.o sradf3.o dradf4.o sradf4.o dradf5.o sradf5.o dradfg.o sradfg.o ar: creating /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpfft.a ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpfft.a Making all in pfft Compiling blktrn.F... Compiling drain.F... Compiling fillup.F... Compiling mapfil.F... Compiling prlst2.F... Compiling mapchk.F... Compiling xstop.F... Compiling pairup.F... Compiling gexit.F... Compiling igdiff.F... Compiling lstcnt.F... Compiling lstind.F... Compiling pfft.F... Compiling pfft3d.F... Compiling prfft3.F... Compiling prfft.F... Compiling prffti.F... Compiling chk3d.F... Compiling mfftc1.F... Compiling mfftr1.F... Compiling mcfftr.F... Compiling mrfftr.F... Compiling pfft1i.F... Compiling pfft1.F... Compiling wrkspc2.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpfft.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpfft.a blktrn.o drain.o fillup.o mapfil.o mapchk.o prlst2.o xstop.o pairup.o gexit.o igdiff.o lstcnt.o lstind.o pfft.o pfft3d.o prfft3.o prfft.o prffti.o chk3d.o mfftc1.o mfftr1.o mcfftr.o mrfftr.o pfft1i.o pfft1.o wrkspc2.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpfft.a Making all in pfftwrap Compiling nwfft3d.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpfft.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpfft.a nwfft3d.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpfft.a Making libraries in python Compiling python_input.F... Compiling task_python.c... Compiling nwchem_wrap.c... Compiling nw_inp_from_string.c... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpython.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpython.a python_input.o task_python.o nwchem_wrap.o nw_inp_from_string.o ar: creating /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpython.a ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpython.a Making libraries in analyz Compiling ana_angle.F... Compiling ana_atrad.F... Compiling ana_bond.F... Compiling ana_chgdst.F... Compiling ana_data.F... Compiling ana_define.F... Compiling ana_diel.F... Compiling ana_esppt.F... Compiling ana_finish.F... Compiling ana_groups.F... Compiling ana_hbond.F... Compiling ana_index.F... Compiling ana_init.F... Compiling ana_inirms.F... Compiling ana_initx.F... Compiling ana_input.F... Compiling ana_pltgrd.F... Compiling ana_rdhdr.F... Compiling ana_rama.F... Compiling ana_rdf.F... Compiling ana_rdfram.F... Compiling ana_rdref.F... Compiling ana_rdtop.F... Compiling ana_report.F... Compiling ana_rmsdev.F... Compiling ana_rtdbin.F... Compiling ana_select.F... Compiling ana_sizref.F... ana_rdfram.F:194:29: 193 | call ga_brdcst(mag_d03,succes,ma_sizeof(mt_log,1,mt_byte),0) | 2 194 | call ga_brdcst(mag_d04,ix,msa*ma_sizeof(mt_int,1,mt_byte),0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). ana_define.F:90:29: 89 | call ga_brdcst(mag_d06,ndef,ma_sizeof(mt_int,1,mt_byte),0) | 2 90 | call ga_brdcst(mag_d06,ldef,ndef*ma_sizeof(mt_int,1,mt_byte),0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) ana_define.F:160:29: 89 | call ga_brdcst(mag_d06,ndef,ma_sizeof(mt_int,1,mt_byte),0) | 2 ...... 160 | call ga_brdcst(mag_d06,ldef,ndef*ma_sizeof(mt_int,1,mt_byte),0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling ana_tag.F... Compiling ana_task.F... Compiling ana_torsion.F... Compiling ana_wtfram.F... Compiling ana_wthdr.F... ana_rdtop.F:165:29: 163 | call ga_brdcst(mag_d02,ltop,ma_sizeof(mt_log,1,mt_byte),0) | 2 164 | if(ltop) then 165 | call ga_brdcst(mag_d01,qs,nsa*ma_sizeof(mt_dbl,1,mt_byte),0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). ana_pltgrd.F:159:29: 157 | call ga_brdcst(mag_d01,x,3*nsa*ma_sizeof(mt_dbl,1,mt_byte),0) | 2 158 | call ga_brdcst(mag_d02,xmin,3*ma_sizeof(mt_dbl,1,mt_byte),0) 159 | call ga_brdcst(mag_d03,ngrd,3*ma_sizeof(mt_int,1,mt_byte),0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). ana_tag.F:124:29: 123 | call ga_brdcst(mag_d06,byte_mb(i_tag),48*nsa,0) | 2 124 | call ga_brdcst(mag_d06,dbl_mb(i_tag),16*nsa,0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/CHARACTER(*)). Compiling ana_wrtpdb.F... Compiling ana_wrtxyz.F... Compiling ana_xaver.F... Compiling ana_covar.F... Compiling analyz.F... ana_task.F:1004:72: 1004 | + nsa,msa,.true.,rms0,rms1,dbl_mb(i_wdat),mwm,nwm,mwa,nwa,.true.) | 1 Warning: More actual than formal arguments in procedure call at (1) ana_task.F:1234:72: 1234 | + nsa,msa,.true.,rms0,rms1,dbl_mb(i_wdat),mwm,nwm,mwa,nwa,.true.) | 1 Warning: More actual than formal arguments in procedure call at (1) ana_task.F:1303:72: 1303 | + nsa,msa,.true.,rms0,rms1,dbl_mb(i_wdat),mwm,nwm,mwa,nwa,.true.) | 1 Warning: More actual than formal arguments in procedure call at (1) Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libanalyze.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libanalyze.a ana_angle.o ana_atrad.o ana_bond.o ana_chgdst.o ana_data.o ana_define.o ana_diel.o ana_esppt.o ana_finish.o ana_groups.o ana_hbond.o ana_index.o ana_init.o ana_inirms.o ana_initx.o ana_input.o ana_pltgrd.o ana_rama.o ana_rdhdr.o ana_rdf.o ana_rdfram.o ana_rdref.o ana_rdtop.o ana_report.o ana_rmsdev.o ana_rtdbin.o ana_select.o ana_sizref.o ana_tag.o ana_task.o ana_torsion.o ana_wtfram.o ana_wthdr.o ana_wrtpdb.o ana_wrtxyz.o ana_xaver.o ana_covar.o analyz.o ar: creating /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libanalyze.a ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libanalyze.a Making libraries in nwmd Compiling nwmd.F... Compiling md_start.F... Compiling md_input.F... Compiling md_main.F... Compiling md_finish.F... Compiling prp_init.F... Compiling prp_main.F... md_input.F:1849:52: 1650 | if(.not.rtdb_put(irtdb,'md:port',mt_int,1,iport)) | 2 ...... 1849 | if(.not.rtdb_put(irtdb,'md:idscb',mt_int,nscb,idscb)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) md_input.F:1881:50: 1650 | if(.not.rtdb_put(irtdb,'md:port',mt_int,1,iport)) | 2 ...... 1881 | if(.not.rtdb_put(irtdb,'md:facpmf',mt_dbl,1,facpmf)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). md_input.F:1889:54: 1650 | if(.not.rtdb_put(irtdb,'md:port',mt_int,1,iport)) | 2 ...... 1889 | if(.not.rtdb_put(irtdb,'md:itime',mt_int,mtimes,itime)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) md_start.F:1986:7: 1717 | call md_abort('Unable to read restart file in md_rest ',me) | 2 ...... 1986 | + ' of number of processors',ga_nodeid()) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (CHARACTER(24)/INTEGER(4)). md_start.F:1986:72: 1986 | + ' of number of processors',ga_nodeid()) | 1 Warning: More actual than formal arguments in procedure call at (1) md_start.F:954:52: 755 | if(.not.rtdb_get(irtdb,'md:port',mt_int,1,iport)) | 2 ...... 954 | if(.not.rtdb_get(irtdb,'md:idscb',mt_int,nscb,idscb)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) md_start.F:986:50: 755 | if(.not.rtdb_get(irtdb,'md:port',mt_int,1,iport)) | 2 ...... 986 | if(.not.rtdb_get(irtdb,'md:facpmf',mt_dbl,1,facpmf)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). md_start.F:1323:44: 1323 | if(nserie.gt.0) call md_rdrest(lfnrst,filrst) | 1 Warning: Character length of actual argument shorter than of dummy argument 'fil' (70/255) at (1) md_start.F:1330:17-30: 1330 | nbytes=loc(inp_ptr)-loc(ptol) | 2 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). md_start.F:1333:29: 1331 | call ga_brdcst(mrg_d36,ptol,nbytes,0) | 2 1332 | nbytes=7*ma_sizeof(mt_int,1,mt_byte) 1333 | call ga_brdcst(mrg_d37,npx,nbytes,0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). md_main.F:1608:57: 1608 | if(frequency(mdstep,nfrest)) call md_wrtrst(lfnrst,rfile,.true.) | 1 Warning: Character length of actual argument shorter than of dummy argument 'fil' (70/255) at (1) md_main.F:1310:28: 1310 | call md_wrtrst(lfnrst,rfile,.true.) | 1 Warning: Character length of actual argument shorter than of dummy argument 'fil' (70/255) at (1) md_main.F:2076:27: 2076 | call ga_dgop(mrg_d45,dmax,1,'max') | 1 ...... 2874 | call ga_dgop(mrg_d04,tim,56*np,'+') | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) md_main.F:854:27: 854 | call ga_dgop(mrg_d08,fnorm1,1,'+') | 1 ...... 2874 | call ga_dgop(mrg_d04,tim,56*np,'+') | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) md_main.F:898:27: 898 | call ga_dgop(mrg_d09,ypa,1,'+') | 1 ...... 2874 | call ga_dgop(mrg_d04,tim,56*np,'+') | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) md_main.F:899:27: 899 | call ga_dgop(mrg_d10,pnorm,1,'+') | 1 ...... 2874 | call ga_dgop(mrg_d04,tim,56*np,'+') | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) md_main.F:1002:27: 1002 | call ga_dgop(mrg_d11,ypb,1,'+') | 1 ...... 2874 | call ga_dgop(mrg_d04,tim,56*np,'+') | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) md_main.F:1070:27: 1070 | call ga_dgop(mrg_d12,dxmax,1,'max') | 1 ...... 2874 | call ga_dgop(mrg_d04,tim,56*np,'+') | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) md_main.F:1126:27: 1126 | call ga_dgop(mrg_d12,dxmax,1,'max') | 1 ...... 2874 | call ga_dgop(mrg_d04,tim,56*np,'+') | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) md_main.F:1160:27: 1160 | call ga_dgop(mrg_d13,fnorm2,1,'+') | 1 ...... 2874 | call ga_dgop(mrg_d04,tim,56*np,'+') | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) md_main.F:1203:28: 1203 | call md_wrtrst(lfnqrs,filqrs,.false.) | 1 Warning: Character length of actual argument shorter than of dummy argument 'fil' (70/255) at (1) md_main.F:647:28: 647 | call md_wrtrst(lfnqrs,filqrs,.false.) | 1 Warning: Character length of actual argument shorter than of dummy argument 'fil' (70/255) at (1) md_main.F:3071:39: 2874 | call ga_dgop(mrg_d04,tim,56*np,'+') | 2 ...... 3071 | if(np.gt.1) call ga_dgop(mrg_d49,mm,msm,'+') | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). md_main.F:2699:39: 2699 | if(np.gt.1) call ga_dgop(mrg_d06,pmax,1,'max') | 1 ...... 2874 | call ga_dgop(mrg_d04,tim,56*np,'+') | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwmd.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwmd.a nwmd.o md_start.o md_input.o md_main.o md_finish.o prp_init.o prp_main.o ar: creating /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwmd.a ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwmd.a Making libraries in cafe Compiling cf_d.F... Compiling cf_fp.F... Compiling cf_f.F... Compiling cf_finish.F... Compiling cf_forces.F... Compiling cf_forcep.F... Compiling cf_hopping.F... Compiling cf_induce.F... Compiling cf_list.F... Compiling cf_init.F... Compiling cf_main.F... Compiling cf_pairs.F... Compiling cf_pbc.F... Compiling cf_rdgeom.F... Compiling cf_shake.F... Compiling cf_grid.F... Compiling cf_rdtop.F... Compiling cf_uhop.F... Compiling pme_init.F... Compiling pme_fft.F... Compiling pme_grid.F... cf_rdgeom.F:162:28: 131 | call ga_brdcst(mcf_01,idata,16*numbi,0) | 2 ...... 162 | call ga_brdcst(mcf_03,dbl_mb(i_mas),6*mat*numbd,0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). cf_rdtop.F:356:28: 321 | call ga_brdcst(mcf_01,idata,20*numbi,0) | 2 ...... 356 | call ga_brdcst(mcf_03,dbl_mb(i_mas),mset*mat*numbd,0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). cf_rdtop.F:472:28: 321 | call ga_brdcst(mcf_01,idata,20*numbi,0) | 2 ...... 472 | call ga_brdcst(mcf_69,iffld,numbi,0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) pme_grid.F:522:49: 361 | + jlsl+maxy-1,grid(minx,miny,k),mgrx) | 2 ...... 522 | call ga_get(ga_flg,il,ih,jl+iflag,jl+iflag,icolr,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). pme_grid.F:488:49: 200 | + jlsl+maxy-1,grid(minx,miny,k),mgrx,one) | 2 ...... 488 | call ga_acc(ga_flg,il,ih,jl+iflag,jl+iflag,icolr,1,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). pme_grid.F:488:57: 200 | + jlsl+maxy-1,grid(minx,miny,k),mgrx,one) | 2 ...... 488 | call ga_acc(ga_flg,il,ih,jl+iflag,jl+iflag,icolr,1,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). pme_grid.F:329:7: 329 | + grid(1,1),mgrx) | 1 ...... 486 | call ga_put(ga_flg,il,ih,jl+iflag,jl+iflag,icolr,1) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). cf_init.F:520:28: 518 | call ga_brdcst(mcf_60,ipmf,8*numpmf*lenint,0) | 2 519 | call ga_brdcst(mcf_61,jpmf,4*numpmf*npmfa*lenint,0) 520 | call ga_brdcst(mcf_62,rpmf,18*numpmf*lendbl,0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). cf_init.F:267:28: 267 | call ga_brdcst(mcf_55,ndrs,ma_sizeof(mt_int,1,mt_byte),0) | 1 ...... 518 | call ga_brdcst(mcf_60,ipmf,8*numpmf*lenint,0) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) cf_init.F:335:28: 335 | call ga_brdcst(mcf_75,nbias,ma_sizeof(mt_int,1,mt_byte),0) | 1 ...... 518 | call ga_brdcst(mcf_60,ipmf,8*numpmf*lenint,0) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) cf_main.F:3457:29: 2990 | call ga_brdcst(mrg_d47,itarget,ma_sizeof(mt_int,1,mt_byte),0) | 2 ...... 3457 | call ga_brdcst(mrg_d47,fact,3*ma_sizeof(mt_int,1,mt_byte),0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). cf_main.F:2066:58: 1714 | + ign,isgm,iml,idt,ich,chg, | 2 ...... 2066 | + nmul,mmult,imul(1,1),imul(1,2),imul(1,3),imul(1,4),dbl_mb(i_chg), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). cf_main.F:2067:21: 1715 | + xpmf(1,1,i),ft,et,.false.,.false.,.false.,me.eq.0, | 2 ...... 2067 | + xmul,fmul,ess,.true.,.true.,me.eq.0,me.eq.0,dbl_mb(i_sti), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). cf_main.F:2067:51: 1715 | + xpmf(1,1,i),ft,et,.false.,.false.,.false.,me.eq.0, | 2 ...... 2067 | + xmul,fmul,ess,.true.,.true.,me.eq.0,me.eq.0,dbl_mb(i_sti), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). cf_main.F:2068:7: 1716 | + dbl_mb(i_sti),lseq) | 2 ...... 2068 | + int_mb(i_lseq)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). cf_main.F:2075:7: 1754 | call cf_fsh(1,it,1,3,ip,rpmf(1,1,i),rv,3,4, | 2 ...... 2075 | + dbl_mb(i_rub(2)), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). cf_main.F:2076:12: 1755 | + ign,isgm,iml,idt,ich,chg, | 2 ...... 2076 | + nmul,mmult,imul(1,1),imul(1,2),imul(1,3),imul(1,4),dbl_mb(i_chg), | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) cf_main.F:2085:7: 1796 | call cf_fsd(1,it,1,3,ip,rpmf(1,1,i),rv,4,4,ign,isgm,iml,idt, | 2 ...... 2085 | + xmul,fmul,ess,.true.,.true.,me.eq.0,me.eq.0,dbl_mb(i_sti)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). cf_main.F:2085:21: 1797 | + xpmf(1,1,i),ft,et,.true.,.true.,.false.,me.eq.0, | 2 ...... 2085 | + xmul,fmul,ess,.true.,.true.,me.eq.0,me.eq.0,dbl_mb(i_sti)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). cf_main.F:2085:51: 1797 | + xpmf(1,1,i),ft,et,.true.,.true.,.false.,me.eq.0, | 2 ...... 2085 | + xmul,fmul,ess,.true.,.true.,me.eq.0,me.eq.0,dbl_mb(i_sti)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). cf_main.F:2093:7: 1802 | call cf_fso(1,it,1,3,ip,rpmf(1,1,i),rv,4,4,ign,isgm,iml,idt, | 2 ...... 2093 | + xmul,fmul,ess,.true.,.true.,me.eq.0,me.eq.0,dbl_mb(i_sti)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). cf_main.F:2093:21: 1803 | + xpmf(1,1,i),ft,et,.true.,.true.,.false.,me.eq.0, | 2 ...... 2093 | + xmul,fmul,ess,.true.,.true.,me.eq.0,me.eq.0,dbl_mb(i_sti)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). cf_main.F:2093:51: 1803 | + xpmf(1,1,i),ft,et,.true.,.true.,.false.,me.eq.0, | 2 ...... 2093 | + xmul,fmul,ess,.true.,.true.,me.eq.0,me.eq.0,dbl_mb(i_sti)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). cf_main.F:1395:26: 1395 | call ga_dgop(mcf_44,fnorm,1,'+') | 1 ...... 3992 | call ga_dgop(mcf_68,dera,5*nsatot,'+') | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) cf_main.F:1396:26: 1396 | call ga_dgop(mcf_45,fmax,1,'max') | 1 ...... 3992 | call ga_dgop(mcf_68,dera,5*nsatot,'+') | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) cf_main.F:128:26: 128 | call ga_dgop(mcf_34,wbox,1,'+') | 1 ...... 3992 | call ga_dgop(mcf_68,dera,5*nsatot,'+') | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) cf_main.F:1005:26: 1005 | call ga_dgop(mcf_40,ewk,1,'+') | 1 ...... 3992 | call ga_dgop(mcf_68,dera,5*nsatot,'+') | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libcafe.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libcafe.a cf_d.o cf_fp.o cf_f.o cf_finish.o cf_forces.o cf_forcep.o cf_hopping.o cf_induce.o cf_init.o cf_list.o cf_main.o cf_pairs.o cf_pbc.o cf_rdgeom.o cf_shake.o cf_grid.o cf_rdtop.o cf_uhop.o pme_init.o pme_fft.o pme_grid.o ar: creating /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libcafe.a ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libcafe.a Making libraries in space Compiling sp_init.F... Compiling sp_main.F... sp_init.F:4070:54: 4057 | call ga_put(ga_ip,ilp,ihp,jlp,jhp,ipl,mbox) | 2 ...... 4070 | call ga_put(ga_w,ilw,ilw+nwmn-1,jlw,jlw+3*mwa-1,xw,mwm) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). sp_init.F:4092:28: 4091 | call ga_brdcst(msp_12,ltemp,3*ma_sizeof(mt_int,1,mt_byte),0) | 2 4092 | call ga_brdcst(msp_13,rtemp,12*ma_sizeof(mt_dbl,1,mt_byte),0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). sp_init.F:4119:56: 4107 | call ga_get(ga_ip,ilp,ihp,jlp,jhp,ipl,mbox) | 2 ...... 4119 | call ga_get(ga_w,ilw,ilw+nwmloc-1,jlw,jlw+3*mwa-1,xw,mwm) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). sp_init.F:1199:28: 1199 | call ga_brdcst(msp_28,ndums,ma_sizeof(mt_int,1,mt_byte),0) | 1 ...... 4091 | call ga_brdcst(msp_12,ltemp,3*ma_sizeof(mt_int,1,mt_byte),0) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) sp_init.F:3037:28: 3037 | call ga_brdcst(msp_10,npp,nbytes,0) | 1 ...... 4091 | call ga_brdcst(msp_12,ltemp,3*ma_sizeof(mt_int,1,mt_byte),0) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) sp_init.F:2091:26: 2091 | call ga_igop(msp_29,nrempr,1,'max') | 1 ...... 2948 | call ga_igop(msp_09,ltemp,mdim*mbb2,'+') | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) sp_init.F:1714:38: 1714 | if(np.gt.1) call ga_igop(msp_20,mbbl,1,'max') | 1 ...... 2948 | call ga_igop(msp_09,ltemp,mdim*mbb2,'+') | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) sp_init.F:1871:38: 1871 | if(np.gt.1) call ga_igop(msp_20,mbbl,1,'max') | 1 ...... 2948 | call ga_igop(msp_09,ltemp,mdim*mbb2,'+') | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) sp_init.F:455:38: 455 | if(np.gt.1) call ga_igop(msp_07,mbox,1,'max') | 1 ...... 2948 | call ga_igop(msp_09,ltemp,mdim*mbb2,'+') | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) sp_init.F:126:28: 126 | call ga_brdcst(msp_02,nsm,ma_sizeof(mt_int,1,mt_byte),0) | 1 ...... 4091 | call ga_brdcst(msp_12,ltemp,3*ma_sizeof(mt_int,1,mt_byte),0) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) sp_init.F:2240:35: 2221 | call ga_acc(ga_w,il,ih,jl+6*mwa+3,jl+9*mwa+2,fw,mwm,one) | 2 ...... 2240 | call ga_acc(ga_iwz,il,ih,1,1,iwz,mwm,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). sp_init.F:2240:43: 2221 | call ga_acc(ga_w,il,ih,jl+6*mwa+3,jl+9*mwa+2,fw,mwm,one) | 2 ...... 2240 | call ga_acc(ga_iwz,il,ih,1,1,iwz,mwm,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). sp_main.F:3870:15: 3726 | call ga_brdcst(msp_16,nen(1,1),np*intsiz,0) | 2 ...... 3870 | + (msp_19,boxsiz,ma_sizeof(mt_dbl,3*maxbox,mt_byte),0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). sp_main.F:3397:7: 3391 | + fw(indexw,1,1,1),mwm,one,handle_fw) | 2 ...... 3397 | + iwz(indexw),mwm,1,handle_iw) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). sp_main.F:3397:23: 3391 | + fw(indexw,1,1,1),mwm,one,handle_fw) | 2 ...... 3397 | + iwz(indexw),mwm,1,handle_iw) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). sp_main.F:3254:51: 3249 | + fw(nwmloc+1,1,1,1),mwm,one) | 2 ...... 3254 | call ga_acc(ga_iwz,il+jwfr-1,il+jwto-1,jl,jl,iwz(nwmloc+1),mwm,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). sp_main.F:3254:69: 3249 | + fw(nwmloc+1,1,1,1),mwm,one) | 2 ...... 3254 | call ga_acc(ga_iwz,il+jwfr-1,il+jwto-1,jl,jl,iwz(nwmloc+1),mwm,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). sp_main.F:2895:7: 2880 | + isga(ndxda+1),msa) | 2 ...... 2895 | + xs(ndxda+1,1),msa) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). sp_main.F:2187:7: 2180 | + iwl(indexw,1),mwm,handle_iw) | 2 ...... 2187 | + xw(indexw,1,1),mwm,handle_w) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). sp_main.F:706:43: 694 | call ga_put(ga_ip,il,ih,jl,jh,ipl,mbox) | 2 ...... 706 | call ga_put(ga_w,il,ih,jl,jl+3*mwa-1,xw,mwm) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). sp_main.F:1986:26: 1986 | call ga_igop(msp_23,nfold,1,'+') | 1 ...... 3585 | call ga_igop(msp_14,nlst,2*npp,'+') | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libspace.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libspace.a sp_init.o sp_main.o ar: creating /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libspace.a ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libspace.a Making libraries in drdy Compiling atsym.F... Compiling drdy.F... Compiling drdy_input.F... Compiling Input_for_drdy.F... Compiling drdy_synch.F... Compiling read_drdy_rtdb.F... Compiling rgener.F... Compiling ratoms.F... Compiling rstat.F... Compiling rpath.F... Compiling rgeom.F... Compiling rgsad.F... Compiling rphwrt.F... Compiling drdy_sort.F... Compiling react.F... Compiling potset_nwchem.F... Compiling trans.F... Compiling tranf.F... Compiling drdy_center.F... Compiling rotx.F... Compiling moiten.F... Compiling pot2.F... Compiling rotmat.F... Compiling rotg.F... drdy_input.F:113:55: 110 | if (.not. rtdb_put(rtdb,'drdy:autosym',mt_log,1,oautosym)) | 2 ...... 113 | if (.not. rtdb_put(rtdb,'drdy:threquiv',mt_dbl,1,threquiv)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). Compiling rotf.F... Compiling restor.F... Compiling drdy_nwc_get.F... Compiling react2.F... Compiling saddle.F... Compiling setpth.F... Compiling diagf.F... Compiling pmlqsp.F... Compiling mxlneq.F... Compiling pmclqa.F... Compiling path.F... Compiling path2.F... Compiling pot1.F... Compiling euler.F... Compiling pmlqa.F... Compiling dsdt.F... Compiling rsp.F... Compiling pmcube.F... Compiling fdiag.F... Compiling potsp.F... Compiling projct.F... Compiling pythag.F... Compiling getstr.F... Compiling io.F... Compiling sumout.F... Compiling wfiles.F... Compiling nwc_gen.F... drdy_nwc_get.F:24:55: 16 | if (.not.rtdb_get(rtdb,'task:status', mt_log, 1, task_status)) | 2 ...... 24 | if (.not.rtdb_get(rtdb,'task:energy', mt_dbl, 1, energy)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). nwc_gen.F:78:59: 74 | if (.not. rtdb_get(my_rtdb,'drdy:autosym',mt_log,1,oautosym)) | 2 ...... 78 | if (.not.rtdb_get(my_rtdb,'drdy:threquiv',mt_dbl,1,threquiv)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). nwc_gen.F:89:24: 83 | call ycopy(n3,x,1,dx,1) ! temporary use of dx | 2 ...... 89 | call ycopy(3*n3,0.d0,0,velocities,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libdrdy.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libdrdy.a atsym.o drdy.o drdy_input.o Input_for_drdy.o drdy_synch.o read_drdy_rtdb.o rgener.o ratoms.o rstat.o rpath.o rgeom.o rgsad.o rphwrt.o drdy_sort.o react.o potset_nwchem.o trans.o tranf.o drdy_center.o rotx.o moiten.o pot2.o rotmat.o rotg.o rotf.o restor.o drdy_nwc_get.o react2.o saddle.o setpth.o diagf.o pmlqsp.o mxlneq.o pmclqa.o path.o path2.o pot1.o euler.o pmlqa.o dsdt.o rsp.o pmcube.o fdiag.o potsp.o projct.o pythag.o getstr.o io.o sumout.o wfiles.o nwc_gen.o ar: creating /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libdrdy.a ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libdrdy.a Making libraries in vscf Compiling vscf_input.F... Compiling vscf.F... vscf_input.F:75:55: 43 | if (.not. rtdb_put(rtdb,'vscf:ngrid',mt_int,1,ngrid)) | 2 ...... 75 | if (.not. rtdb_put(rtdb,'vscf:vcfct',mt_dbl,1,vcfct)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). vscf.F:600:55: 569 | if (.not.rtdb_get(rtdb,'dft:energy',mt_dbl,1,e)) | 2 ...... 600 | if (.not.rtdb_get(rtdb,'prop:dipval',mt_dbl,3,dmtemp)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) vscf.F:697:60: 569 | if (.not.rtdb_get(rtdb,'dft:energy',mt_dbl,1,e)) | 2 ...... 697 | if (.not.rtdb_get(rtdb,'prop:dipval',mt_dbl,3,dmtemp)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) vscf.F:793:30: 569 | if (.not.rtdb_get(rtdb,'dft:energy',mt_dbl,1,e)) | 2 ...... 793 | & mt_dbl,3,dmtemp)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) vscf.F:2670:54: 569 | if (.not.rtdb_get(rtdb,'dft:energy',mt_dbl,1,e)) | 2 ...... 2670 | if (.not. rtdb_get(rtdb,'vscf:restart',mt_log,1,restart)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). vscf.F:2165:29: 2165 | CALL ga_brdcst(msg_ns3,nstart,7*ma_sizeof(mt_int,1,mt_byte), | 1 ...... 2647 | CALL ga_brdcst(msg_diagv,diag_exists, | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). vscf.F:186:56: 186 | if (.not. rtdb_put(rtdb,'vscf:restart',mt_log,1,restart)) | 1 ...... 594 | if (.not.rtdb_put(rtdb,'prop:dipole',mt_int,1,0)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libvscf.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libvscf.a vscf_input.o vscf.o ar: creating /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libvscf.a ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libvscf.a Making libraries in qmmm Compiling qmmm.F... Compiling task_qmmm_gradient.F... Compiling mm_interface.F... Compiling qmmm_link.F... Compiling qmmm_data.F... Compiling qmmm_lbfgsb.F... Compiling qmmm_utils.F... Compiling task_qmmm_energy.F... Compiling qmmm_check_forces.F... Compiling qmmm_main.F... Compiling qmmm_bq.F... Compiling qmmm_esp.F... Compiling qmmm_cons.F... Compiling qmmm_geom.F... Compiling qmmm_bq_data.F... Compiling task_qmmm_optimize.F... Compiling task_qmmm_dynamics.F... Compiling qmmm_output.F... Compiling mm_utils.F... Compiling qmmm_input.F... Compiling qmmm_pes.F... qmmm_main.F:72:54: 42 | if (.not. rtdb_get(inrtdb,'qmmm:init',mt_log,1,qmmm_init)) | 2 ...... 72 | if (.not.rtdb_get(inrtdb,'qmmm:uqmatm',mt_dbl,1,eatoms)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). qmmm_lbfgsb.F:112:56: 103 | if (.not. rtdb_get(irtdb,'driver:gmax_tol',mt_dbl,1,tol(1))) | 2 ...... 112 | if (.not. rtdb_get(irtdb,'driver:nptopt',mt_int,1,maxiter)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). qmmm_lbfgsb.F:322:72: 322 | + call errquit( pname//'Failed to deallocate memory') | 1 Warning: Missing actual argument for argument '_formal_6' at (1) qmmm_input.F:550:44: 550 | if (.not.rtdb_put(rtdb,tag,mt_int,1,itok)) | 1 ...... 808 | if(.not.rtdb_put(rtdb,tag,mt_log,1,.true.)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). qmmm_input.F:627:28: 627 | > call errquit(pname," spring",0,INPUT_ERR) | 1 ...... 831 | 998 call errquit(pname//'no token found '//token,0, | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (CHARACTER(7)/INTEGER(4)). qmmm_input.F:627:72: 627 | > call errquit(pname," spring",0,INPUT_ERR) | 1 Warning: More actual than formal arguments in procedure call at (1) Compiling qmmm_property.F... qmmm_bq.F:66:34: 42 | > mt_dbl,3*n,c)) | 2 ...... 66 | > mt_int,1,0)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). task_qmmm_dynamics.F:110:28: 102 | > mt_int,1,nregion)) | 2 ...... 110 | $ 1, oesp)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). task_qmmm_dynamics.F:44:57: 44 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) | 1 ...... 265 | + 1,r)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). qmmm_pes.F:112:28: 104 | + 1,ncycles)) | 2 ...... 112 | + 2,rb)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). Compiling task_qmmm_fep.F... Compiling task_qmmm_abc.F... qmmm_output.F:70:43: 70 | if (.not.rtdb_get(irtdb,tag,mt_int,1,bq_exclude)) then | 1 ...... 147 | if (.not.rtdb_get(irtdb,'qmmm:uqmatm',mt_dbl,1,eatoms)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). qmmm_data.F:111:72: 111 | + call errquit(pname//'failed to get bqzone from mm',0) | 1 Warning: Missing actual argument for argument '_formal_7' at (1) qmmm_data.F:126:43: 33 | if(.not.rtdb_get(irtdb,'charge',mt_dbl,1,qcharge)) then | 2 ...... 126 | if (.not.rtdb_get(irtdb,tag,mt_int,1,bq_exclude)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). qmmm_data.F:127:45: 95 | if (.not.rtdb_put(irtdb,"qmmm:uqmatm",mt_dbl,1,eatoms)) | 2 ...... 127 | if (.not.rtdb_put(irtdb,tag,mt_int,1,bq_exclude)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). task_qmmm_gradient.F:283:50: 126 | $ numerical)) numerical = .false. | 2 ...... 283 | if(.not.rtdb_get(irtdb,"neb:ibead",mt_int,1,ibead)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). task_qmmm_gradient.F:817:25: 198 | if (.not. rtdb_put(rtdb,'qmmm:bq_nuc_energy',mt_dbl,1,ebq)) | 2 ...... 817 | > mt_int,nact,int_mb(i_cons))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). task_qmmm_gradient.F:389:20: 189 | call dfill(3*nfg,0,dbl_mb(i_g),1) | 2 ...... 389 | call dfill(na,0.0d0,dbl_mb(i_q),1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). qmmm_check_forces.F:100:56: 47 | > mt_int,1,nregion)) | 2 ...... 100 | if (.not. rtdb_get(rtdb,'md:energy', mt_dbl, 1, e0)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). task_qmmm_optimize.F:173:32: 166 | > mt_dbl,1,etol)) | 2 ...... 173 | > mt_int,1,nregion)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). task_qmmm_optimize.F:687:28: 166 | > mt_dbl,1,etol)) | 2 ...... 687 | + 2,rb)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) task_qmmm_optimize.F:608:58: 608 | if (.not. rtdb_put(rtdb,'driver:nptopt',mt_int,1,maxiter)) | 1 ...... 767 | + 1,r)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). task_qmmm_abc.F:355:34: 250 | > mt_dbl,1,eref)) then | 2 ...... 355 | $ mt_log,1,oesp)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). task_qmmm_abc.F:369:62: 268 | > mt_dbl,1,eref)) | 2 ...... 369 | if (.not. rtdb_put(rtdb, 'qmmm:active_region', mt_log,1,.true.)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). task_qmmm_abc.F:119:11: 119 | > fn, | 1 ...... 295 | call ga_brdcst(msg_qmmm_misc,ostatus, | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). task_qmmm_energy.F:1051:32: 1024 | if (.not. rtdb_get(rtdb, 'qmmm:active_region', mt_log,1,oregion)) | 2 ...... 1051 | > mt_int,1,nregion)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). task_qmmm_energy.F:604:54: 604 | if(.not.rtdb_put(rtdb,'qmmm:readesp',mt_log,1,.true.)) | 1 ...... 1099 | if (.not. rtdb_put(rtdb,'qmmm:energy',mt_dbl,1,energy/cau2kj)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). qmmm_esp.F:182:36: 90 | if(.not.rtdb_put(rtdb,'esp:newgrd',mt_int,1,1)) | 2 ...... 182 | > mt_dbl,nqm,dbl_mb(i_q_qm))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). qmmm_esp.F:605:34: 69 | if(.not.rtdb_get(rtdb,'qmmm:readesp',mt_log,1,readesp)) | 2 ...... 605 | > mt_dbl,n,dbl_mb(i_epot))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). qmmm_bq_data.F:66:26: 66 | call errquit(pname,"unknown option for charge expand",0,0) | 1 ...... 198 | + call errquit(pname//'Failed bq_pset',0,CALC_ERR) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (CHARACTER(32)/INTEGER(4)). qmmm_bq_data.F:66:72: 66 | call errquit(pname,"unknown option for charge expand",0,0) | 1 Warning: More actual than formal arguments in procedure call at (1) qmmm_bq_data.fh:27:26: 27 | common/qmmm_bq_data/ | 1 Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmmm_bq_data.fh:27:26: 27 | common/qmmm_bq_data/ | 1 Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmmm_bq_data.fh:27:26: 27 | common/qmmm_bq_data/ | 1 Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmmm_bq_data.fh:27:26: 27 | common/qmmm_bq_data/ | 1 Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmmm_bq_data.fh:27:26: 27 | common/qmmm_bq_data/ | 1 Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmmm_bq_data.fh:27:26: 27 | common/qmmm_bq_data/ | 1 Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmmm_bq_data.fh:27:26: 27 | common/qmmm_bq_data/ | 1 Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmmm_bq_data.fh:27:26: 27 | common/qmmm_bq_data/ | 1 Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmmm_bq_data.fh:27:26: 27 | common/qmmm_bq_data/ | 1 Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmmm_bq_data.fh:27:26: 27 | common/qmmm_bq_data/ | 1 Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmmm_bq_data.fh:27:26: 27 | common/qmmm_bq_data/ | 1 Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmmm_bq_data.fh:27:26: 27 | common/qmmm_bq_data/ | 1 Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmmm_bq_data.fh:27:26: 27 | common/qmmm_bq_data/ | 1 Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmmm_bq_data.fh:27:26: 27 | common/qmmm_bq_data/ | 1 Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmmm_bq_data.fh:27:26: 27 | common/qmmm_bq_data/ | 1 Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmmm_bq_data.fh:27:26: 27 | common/qmmm_bq_data/ | 1 Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmmm_bq_data.fh:27:26: 27 | common/qmmm_bq_data/ | 1 Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmmm_bq_data.fh:27:26: 27 | common/qmmm_bq_data/ | 1 Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmmm_bq_data.fh:27:26: 27 | common/qmmm_bq_data/ | 1 Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] task_qmmm_fep.F:1000:58: 997 | if (.not.rtdb_get(rtdb,"qmmm:lambda",mt_dbl,1,lambda)) | 2 ...... 1000 | if (.not.rtdb_get(rtdb,"qmmm:trajectory_n",mt_int,3,trn)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). qmmm_bq_data.fh:27:26: 27 | common/qmmm_bq_data/ | 1 Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmmm_bq_data.fh:27:26: 27 | common/qmmm_bq_data/ | 1 Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] task_qmmm_fep.F:326:56: 326 | if (.not.rtdb_get(rtdb,'qmmm:fep_lambda',mt_dbl,2,lambda)) then | 1 ...... 997 | if (.not.rtdb_get(rtdb,"qmmm:lambda",mt_dbl,1,lambda)) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) qmmm_bq_data.fh:27:26: 27 | common/qmmm_bq_data/ | 1 Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] task_qmmm_fep.F:60:32: 60 | > mt_int,1,nregion)) | 1 ...... 1039 | if(.not.rtdb_put(rtdb,'qmmm:readesp',mt_log,1,.true.)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). qmmm_bq_data.fh:27:26: 27 | common/qmmm_bq_data/ | 1 Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmmm_bq_data.fh:27:26: 27 | common/qmmm_bq_data/ | 1 Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmmm_bq_data.fh:27:26: 27 | common/qmmm_bq_data/ | 1 Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmmm_bq_data.fh:27:26: 27 | common/qmmm_bq_data/ | 1 Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] task_qmmm_fep.F:147:56: 147 | if (.not.rtdb_get(rtdb,'qmmm:fep_lambda',mt_dbl,2,lambda)) then | 1 ...... 997 | if (.not.rtdb_get(rtdb,"qmmm:lambda",mt_dbl,1,lambda)) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) qmmm_bq_data.fh:27:26: 27 | common/qmmm_bq_data/ | 1 Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmmm_bq_data.fh:27:26: 27 | common/qmmm_bq_data/ | 1 Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmmm_bq_data.fh:27:26: 27 | common/qmmm_bq_data/ | 1 Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmmm_bq_data.fh:27:26: 27 | common/qmmm_bq_data/ | 1 Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmmm_cons.F:230:28: 89 | if (.not. rtdb_get(irtdb,'qmmm:fixsolvent',mt_log,1,fixw)) | 2 ...... 230 | + mt_int,nr,int_mb(i_ires))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). qmmm_geom.F:703:28: 703 | > 0, | 1 Warning: Rank mismatch in argument 'aiw' at (1) (rank-1 and scalar) qmmm_geom.F:82:34: 82 | > mt_int,1,nregion)) | 1 ...... 695 | > mt_log,1,update)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). qmmm_geom.F:268:39: 268 | call ga_brdcst(msg_qmmm_misc, ofile, | 1 ...... 483 | > byte_mb(i_t), | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/CHARACTER(*)). qmmm_geom.F:1052:27: 243 | if(.not.rtdb_put(irtdb,'neb:custom_path',mt_log,1,custom_path)) | 2 ...... 1052 | + 3*n,dbl_mb(i_gt))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). qmmm_geom.F:1085:72: 1085 | + call errquit('qmmm: Failed to print geometry',0) | 1 Warning: Missing actual argument for argument '_formal_4' at (1) mm_interface.F:2716:35: 2716 | call ga_dgop(msg_qmmm_forcew,grms,1,'+') | 1 ...... 3361 | call ga_dgop(msg_qmmm_force,g,3*nt,'+') | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) mm_interface.F:2717:32: 2717 | call ga_dgop(msg_qmmm_nqm,ntot,1,'+') | 1 ...... 3361 | call ga_dgop(msg_qmmm_force,g,3*nt,'+') | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). mm_interface.F:3306:34: 3306 | call ga_dgop(msg_qmmm_force,grms,1,'+') | 1 ...... 3361 | call ga_dgop(msg_qmmm_force,g,3*nt,'+') | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) mm_interface.F:3967:11: 441 | call ga_brdcst(msg_qmmm_misc,mm_read_frame, | 2 ...... 3967 | > ns, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libqmmm.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libqmmm.a qmmm.o task_qmmm_gradient.o mm_interface.o qmmm_link.o qmmm_data.o qmmm_lbfgsb.o qmmm_utils.o task_qmmm_energy.o qmmm_main.o qmmm_check_forces.o qmmm_bq.o qmmm_esp.o qmmm_cons.o qmmm_geom.o qmmm_bq_data.o task_qmmm_optimize.o task_qmmm_dynamics.o qmmm_output.o mm_utils.o qmmm_input.o qmmm_pes.o qmmm_property.o task_qmmm_fep.o task_qmmm_abc.o ar: creating /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libqmmm.a ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libqmmm.a Making libraries in qmd Compiling qmd_init.F... Compiling qmd_driver.F... Compiling qmd_main.F... Compiling qmd_input.F... Compiling qmd_start.F... Compiling task_qmd.F... Compiling qmd_nucl_dt2.F... Compiling qmd_nucl_dt.F... Compiling qmd_gradient.F... Compiling qmd_geom_store.F... Compiling qmd_thermostat.F... Compiling qmd_kinetic.F... Compiling qmd_write_trj.F... Compiling qmd_write_rst.F... Compiling qmd_ran1.F... Compiling qmd_gasdev.F... Compiling qmd_randomize.F... Compiling qmd_nucl_pos.F... Compiling qmd_nucl_vel.F... Compiling qmd_read_rst.F... Compiling qmd_gamdev.F... qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'tau' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'r_nh' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'friction' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'tau' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'r_nh' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'friction' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmd_gradient.F:43:51: 41 | if(.not.rtdb_get(rtdb,'task:gradient',mt_dbl,3*nat,g)) | 2 42 | & call errquit(pname//'rtdb_get gradient',0,RTDB_ERR) 43 | if(.not.rtdb_get(rtdb,'task:energy',mt_dbl,1,energy)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'tau' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'r_nh' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'friction' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'tau' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'r_nh' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'friction' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] Compiling qmd_sumno.F... Compiling qmd_fix_momentum.F... Compiling qmd_freeze_inactive.F... qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'tau' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'r_nh' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'friction' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'tau' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'r_nh' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'friction' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] Compiling qmd_cavity.F... Compiling qmd_energy.F... Compiling qmd_coup.F... Compiling qmd_move_civecs.F... Compiling qmd_elec_prop.F... Compiling qmd_tdks_enmo.F... qmd_driver.F:135:55: 132 | if(.not.rtdb_get(rtdb,'qmd:cavity',mt_log,1,do_cavity)) | 2 ...... 135 | if(.not.rtdb_get(rtdb,'qmd:cavity_axis',mt_dbl,3,cavity_axis)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'tau' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'r_nh' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'friction' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'tau' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'r_nh' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'friction' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmd_main.F:109:52: 107 | if(.not.rtdb_get(irtdb,'task:gradient',mt_dbl,3*msa,buf)) | 2 108 | + call errquit('qmd_f: rtdb_get gradient failed',0, RTDB_ERR) 109 | if(.not.rtdb_get(irtdb,'task:energy',mt_dbl,1,energy)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'tau' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'r_nh' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'friction' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'tau' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'r_nh' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'friction' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'tau' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'r_nh' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'friction' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] Compiling qmd_tddft_enmo.F... Compiling qmd_namd_init.F... qmd_init.F:86:55: 78 | if (.not. rtdb_get(rtdb,'qmmm:init',mt_log,1,qmmm_init)) | 2 ...... 86 | if (.not.rtdb_get(rtdb,'qmd:nstep_nucl',mt_int,1,nstep_nucl)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'tau' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'r_nh' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'friction' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] Compiling qmd_namd_input.F... qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'tau' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'r_nh' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'friction' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmd_input.F:67:55: 62 | if (.not.rtdb_put(rtdb,'qmd:dt_nucl',mt_dbl,1,dt_nucl)) | 2 ...... 67 | if (.not.rtdb_put(rtdb,'qmd:nstep_nucl',mt_int,1,nstep_nucl)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). qmd_input.F:406:52: 400 | if (.not.rtdb_get(rtdb,'qmd:nstep_nucl',mt_int,1,nstep_nucl)) then | 2 ...... 406 | if (.not.rtdb_get(rtdb,'qmd:dt_nucl',mt_dbl,1,dt_nucl)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'tau' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'r_nh' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'friction' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] Compiling qmd_set_den.F... qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'tau' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'r_nh' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'friction' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] Compiling qmd_coords_vels.F... Compiling qmd_civecs_read.F... Compiling qmd_property.F... qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'tau' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'r_nh' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'friction' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmd_namd_input.F:46:52: 41 | if (.not.rtdb_put(rtdb,'qmd:dt_elec',mt_dbl,1,dt_elec)) | 2 ...... 46 | if (.not.rtdb_put(rtdb,'qmd:nstates',mt_int,1,nstates)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). qmd_tdks_enmo.F:302:49: 294 | if(.not. rtdb_put(rtdb,'dft:swap alpha',mt_int,2,swap)) | 2 ...... 302 | if(.not.rtdb_put(rtdb,'dft:noscf',mt_log,1,.true.)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). qmd_tdks_enmo.F:43:51: 43 | if(.not.rtdb_get(rtdb,'task:energy',mt_dbl,1,en(1))) | 1 ...... 129 | if (.not.rtdb_get(rtdb,'dft:noc',mt_int,2,nocc_verify)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'tau' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'r_nh' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'friction' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'tau' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'r_nh' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'friction' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] Compiling qmd_ext.F... qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'tau' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'r_nh' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'friction' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmd_namd_init.F:72:49: 68 | if (.not.rtdb_get(rtdb,'qmd:dt_elec',mt_dbl,1,dt_elec)) | 2 ...... 72 | if (.not.rtdb_get(rtdb,'qmd:deco',mt_log,1,deco)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'tau' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'r_nh' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'friction' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'tau' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'r_nh' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'friction' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'tau' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'r_nh' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'friction' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'tau' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'r_nh' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'friction' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'tau' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'r_nh' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'friction' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'tau' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'r_nh' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'friction' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'tau' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'r_nh' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'friction' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'tau' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'r_nh' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'friction' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'tau' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'r_nh' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'friction' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'tau' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'r_nh' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'friction' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmd_tddft_enmo.F:70:50: 70 | if(.not.rtdb_get(rtdb,'dft:energy',mt_dbl,1,en(1))) | 1 ...... 147 | if (.not.rtdb_get(rtdb,'dft:noc',mt_int,2,nocc_verify)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'tau' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'r_nh' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'friction' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'tau' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'r_nh' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'friction' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'tau' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'r_nh' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'friction' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'tau' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'r_nh' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'friction' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'tau' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'r_nh' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'friction' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'tau' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'r_nh' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'friction' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libqmd.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libqmd.a qmd_init.o qmd_driver.o qmd_main.o qmd_input.o qmd_start.o task_qmd.o qmd_nucl_dt2.o qmd_nucl_dt.o qmd_gradient.o qmd_geom_store.o qmd_thermostat.o qmd_kinetic.o qmd_write_trj.o qmd_write_rst.o qmd_ran1.o qmd_gasdev.o qmd_randomize.o qmd_nucl_pos.o qmd_nucl_vel.o qmd_read_rst.o qmd_gamdev.o qmd_sumno.o qmd_fix_momentum.o qmd_freeze_inactive.o qmd_cavity.o qmd_energy.o qmd_coup.o qmd_move_civecs.o qmd_elec_prop.o qmd_tdks_enmo.o qmd_tddft_enmo.o qmd_namd_init.o qmd_namd_input.o qmd_set_den.o qmd_coords_vels.o qmd_civecs_read.o qmd_property.o qmd_ext.o ar: creating /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libqmd.a ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libqmd.a Making libraries in etrans Compiling et_calc.F... Compiling et_calc_fmo.F... Compiling et_fmo_util.F... Compiling et_input.F... Compiling et_det.F... Compiling et_2e.F... Compiling et_movecs_read.F... Compiling et_vectors_inp.F... Compiling et_fock.F... Compiling et_dens_prod.F... Compiling et_omega2_mult.F... et_input.F:51:60: 41 | if (.not. rtdb_put(rtdb,'et:tol2e', MT_DBL, 1, tol2e)) | 2 ...... 51 | if (.not. rtdb_put(rtdb,'et:method_2e', MT_INT, 1, method_2e)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). et_movecs_read.F:106:43: 102 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, mitob1, 0) ! Propagate status | 2 ...... 106 | call ga_brdcst(Msg_Vec_EVal+MSGDBL, evals, mdtob_nbf, 0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). et_calc.F:632:53: 620 | if (.not. rtdb_get(rtdb, 'et:tol2e', MT_DBL, 1, tol2e)) then | 2 ...... 632 | if (.not.rtdb_get(rtdb,'et:method_2e',MT_INT,1,method_2e)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libetrans.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libetrans.a et_calc.o et_calc_fmo.o et_fmo_util.o et_input.o et_det.o et_2e.o et_movecs_read.o et_vectors_inp.o et_fock.o et_dens_prod.o et_omega2_mult.o ar: creating /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libetrans.a ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libetrans.a Making libraries in tce Compiling tce_input.F... Compiling tce_init.F... Compiling tce_energy.F... Compiling tce_energy_fragment.F... Making all in include tce_energy_fragment.F:70:56: 60 | if (.not.rtdb_get(rtdb,'fragment:dipole',mt_log,1,dipole)) | 2 ...... 70 | if (.not.rtdb_get(rtdb,'fragment:radius',mt_dbl,1,radius)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). tce_input.F:149:54: 149 | if (.not.rtdb_put(rtdb,'tce:reference',mt_int,1,reference)) | 1 ...... 1807 | if (.not.rtdb_put(rtdb,'tce:lineresp',mt_log,1,lineresp)) then | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). tce_init.F:142:51: 99 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then | 2 ...... 142 | if (.not.rtdb_get(rtdb,'dft:ipol',mt_int,1,ipol)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). tce_init.F:284:55: 263 | if (.not.rtdb_put(rtdb,'tce:thresh',mt_dbl,1,thresh)) | 2 ...... 284 | if (.not.rtdb_put(rtdb,'tce:zlshift2',mt_dbl,2,zlshift2)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) tce_init.F:290:55: 263 | if (.not.rtdb_put(rtdb,'tce:thresh',mt_dbl,1,thresh)) | 2 ...... 290 | if (.not.rtdb_put(rtdb,'tce:zlshift3',mt_dbl,2,zlshift3)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) tce_init.F:315:54: 263 | if (.not.rtdb_put(rtdb,'tce:thresh',mt_dbl,1,thresh)) | 2 ...... 315 | if (.not.rtdb_put(rtdb,'tce:maxiter',mt_int,1,maxiter)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). tce_init.F:500:59: 263 | if (.not.rtdb_put(rtdb,'tce:thresh',mt_dbl,1,thresh)) | 2 ...... 500 | if (.not.rtdb_put(rtdb,'tce:afreq',mt_dbl,anumfreq,afreq)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) tce_init.F:512:59: 263 | if (.not.rtdb_put(rtdb,'tce:thresh',mt_dbl,1,thresh)) | 2 ...... 512 | if (.not.rtdb_put(rtdb,'tce:bfreq',mt_dbl,bnumfreq,bfreq)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) tce_init.F:527:53: 99 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then | 2 ...... 527 | if (.not.rtdb_get(rtdb,'tce:respaxis',mt_log,3,respaxis)) then | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) tce_init.F:583:33: 99 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then | 2 ...... 583 | & mt_log,4,restart_ignore_failure)) then | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) tce_init.F:593:15: 99 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then | 2 ...... 593 | 1 save_integrals)) then | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) tce_init.F:604:51: 99 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then | 2 ...... 604 | if (.not.rtdb_get(rtdb,'tce:save_t',mt_log,4,save_t)) then | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) tce_init.F:611:51: 99 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then | 2 ...... 611 | if (.not.rtdb_get(rtdb,'tce:save_l',mt_log,4,save_l)) then | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) tce_init.F:618:52: 99 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then | 2 ...... 618 | if (.not.rtdb_get(rtdb,'tce:save_tr',mt_log,8,save_tr)) then | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) tce_init.F:626:52: 99 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then | 2 ...... 626 | if (.not.rtdb_get(rtdb,'tce:save_lr',mt_log,8,save_lr)) then | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) tce_init.F:633:51: 99 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then | 2 ...... 633 | if (.not.rtdb_get(rtdb,'tce:save_x',mt_log,4,save_x)) then | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) tce_init.F:641:51: 99 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then | 2 ...... 641 | if (.not.rtdb_get(rtdb,'tce:save_y',mt_log,4,save_y)) then | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) tce_init.F:677:51: 99 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then | 2 ...... 677 | if (.not.rtdb_get(rtdb,'tce:read_t',mt_log,4,read_t)) then | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) tce_init.F:684:51: 99 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then | 2 ...... 684 | if (.not.rtdb_get(rtdb,'tce:read_l',mt_log,4,read_l)) then | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) tce_init.F:691:52: 99 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then | 2 ...... 691 | if (.not.rtdb_get(rtdb,'tce:read_tr',mt_log,8,read_tr)) then | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) tce_init.F:699:52: 99 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then | 2 ...... 699 | if (.not.rtdb_get(rtdb,'tce:read_lr',mt_log,8,read_lr)) then | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) tce_init.F:707:51: 99 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then | 2 ...... 707 | if (.not.rtdb_get(rtdb,'tce:read_x',mt_log,4,read_x)) then | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) tce_init.F:715:51: 99 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then | 2 ...... 715 | if (.not.rtdb_get(rtdb,'tce:read_y',mt_log,4,read_y)) then | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) tce_init.F:890:57: 263 | if (.not.rtdb_put(rtdb,'tce:thresh',mt_dbl,1,thresh)) | 2 ...... 890 | if (.not.rtdb_put(rtdb,'tce:qrot',mt_dbl,anumrot,arot)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling tce_tile.F... Compiling tce_ao1e.F... Compiling tce_mo1e.F... Compiling tce_ao2e.F... Compiling tce_filename.F... Compiling createfile.F... Compiling deletefile.F... Compiling reconcilefile.F... Compiling dratoga.F... Compiling gatodra.F... tce_energy.F:605:15: 594 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then | 2 ...... 605 | 1 read_integrals)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). tce_energy.F:612:17: 596 | if (.not.rtdb_put(rtdb,'tce:reference',mt_int,1,reference)) | 2 ...... 612 | 1 read_integrals)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). Compiling gatoeaf.F... Compiling get_block.F... Compiling put_block.F... Compiling add_block.F... Compiling tce_tidy.F... Compiling sf_test.F... Compiling hbar.F... Compiling tce_mo2e.F... Compiling tce_mo1e_offset.F... Compiling tce_mo2e_offset.F... Compiling tce_e_offset.F... Compiling tce_guess_t1.F... Compiling tce_guess_t2.F... Compiling tce_zero.F... Compiling tce_print_x1.F... tce_tile.F:207:50: 175 | if (rtdb_get(rtdb,'tce:tilesize',mt_int,1,jsize)) then | 2 ...... 207 | if (.not.rtdb_get(rtdb,'tce:vcut',mt_dbl,1,vcut)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). Compiling tce_print_x2.F... Compiling tce_residual_t1.F... Compiling tce_residual_t2.F... Compiling tce_residual_t3.F... Compiling tce_residual_t4.F... Compiling ma_pack.F... Compiling sf_print.F... Compiling ma_print_compact.F... Compiling ma_scale.F... Compiling copyfile.F... Compiling ddotfile.F... Compiling daxfile.F... Compiling daxpyfile.F... Compiling dscalfile.F... Compiling tce_aod1.F... Compiling tce_nud1.F... Compiling tce_mod1.F... Compiling tce_mod1_offset.F... Compiling sym_abelian_axis.F... Compiling tce_mod1_new.F... Compiling tce_mod1_offset_new.F... Compiling tce_eom_init.F... Compiling tce_eom_tidy.F... Compiling tce_eom_xdiagon.F... Making all in diis tce_mod1_new.F:173:24: 89 | if (debugprint) call ga_print(g_aod1) | 2 ...... 173 | call ga_print(d_mod1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling tce_eom_ydiagon.F... Compiling tce_t1_offset.F... Compiling tce_t2_offset.F... Compiling tce_t3_offset.F... Compiling tce_t4_offset.F... Compiling tce_x1_offset.F... Compiling tce_x2_offset.F... Compiling tce_x3_offset.F... Compiling tce_x4_offset.F... Compiling tce_y1_offset.F... Compiling tce_y2_offset.F... Compiling tce_y3_offset.F... Compiling tce_y4_offset.F... Compiling tce_mbpt2.F... Compiling tce_restricted.F... Compiling tce_hash.F... Compiling get_hash_block.F... Compiling put_hash_block.F... Compiling add_hash_block.F... Compiling tce_residual_t3a.F... Compiling tce_t3a_offset.F... Compiling tce_x3a_offset.F... Compiling tce_cholesky.F... Compiling tce_ao2e_cholesky.F... Compiling tce_ao2e_cholesky_2d.F... Compiling tce_ao2e_cholesky_4d.F... Compiling e2_offset_2_offset.F... Compiling get_block_ind.F... tce_cholesky.F:58:53: 50 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then | 2 ...... 58 | if (.not.rtdb_get(rtdb,'dft:energy',mt_dbl,1,ref)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). Compiling get_block_ind_sf.F... Compiling tce_hash_ind.F... Compiling tce_mo2e_offset_intorb.F... Compiling tce_mo2e_offset_size.F... Compiling tce_mo2e_trans.F... Compiling atpart_nalength.F... Compiling tce_mo2e_zones_4a_disk_ga.F... Compiling tce_mo2e_zones_4a_disk_ga_chop.F... Compiling tce_mo2e_zones_4a_disk_2s_new.F... Compiling tce_restart.F... Compiling tce_restart_triples.F... Compiling tce_restart_quadruples.F... Compiling tce_dens_hh_offset.F... Compiling tce_dens_hp_offset.F... Compiling tce_dens_pp_offset.F... Compiling tce_dens_ph_offset.F... Compiling get_mo_rdm_hh.F... Compiling get_mo_rdm_hp.F... Compiling get_mo_rdm_ph.F... Compiling get_mo_rdm_pp.F... Compiling ao_rdm_write.F... Compiling tce_prop_start.F... Compiling tce_property.F... Compiling tce_diagnose_t1.F... Compiling tce_fourindex_driver.F... Compiling tce_fock_create.F... Compiling tce_multipole_create.F... Compiling tce_reference_check.F... Compiling tce_fourindex_cleanup.F... Compiling tce_fock_destroy.F... Compiling tce_diis.F... tce_reference_check.F:43:53: 35 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then | 2 ...... 43 | if (.not.rtdb_get(rtdb,'dft:energy',mt_dbl,1,ref)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). Compiling tce_multipole_destroy.F... Compiling tce_create_t1.F... Compiling tce_create_t2.F... Compiling tce_create_t3.F... Compiling tce_create_t4.F... Compiling tce_create_x1.F... Compiling tce_create_x2.F... Compiling tce_create_x3.F... Compiling tce_create_x4.F... Compiling tce_create_y1.F... Compiling tce_create_y2.F... Compiling tce_create_y3.F... Compiling tce_create_y4.F... Compiling tce_clone_x1.F... Compiling tce_clone_x2.F... Compiling tce_clone_x3.F... Compiling tce_clone_x4.F... Compiling tce_clone_y1.F... Compiling tce_clone_y2.F... Compiling tce_diis_init.F... Compiling tce_clone_y3.F... Compiling tce_clone_y4.F... Compiling tce_t1_offset_new.F... Compiling tce_diis_switch.F... Compiling tce_diis_tidy.F... Compiling tce_jacobi_t1.F... Compiling tce_t2_offset_new.F... Compiling tce_t3_offset_new.F... Compiling tce_jacobi_t2.F... Compiling tce_t4_offset_new.F... Compiling tce_x1_offset_new.F... Compiling tce_x2_offset_new.F... Compiling tce_jacobi_t3.F... Compiling tce_x3_offset_new.F... Compiling tce_x4_offset_new.F... Compiling tce_y1_offset_new.F... Compiling tce_y2_offset_new.F... Compiling tce_y3_offset_new.F... Compiling tce_y4_offset_new.F... Compiling tce_ccsd_driver.F... Compiling tce_jacobi_t4.F... Compiling tce_jacobi_l1.F... Compiling tce_ccsdt_driver.F... Compiling tce_ccsdtq_driver.F... Compiling tce_ccsd_perturbative.F... Compiling tce_ccsd_lambda_perturbative.F... Compiling tce_ccsd_lambda_driver.F... Compiling tce_jacobi_l2.F... Compiling tce_jacobi_l3.F... Compiling tce_ccsdt_lambda_driver.F... Compiling tce_ccsdtq_lambda_driver.F... Compiling tce_ccsd_response_driver.F... Compiling tce_ccsdt_response_driver.F... Compiling tce_ccsdtq_response_driver.F... Compiling tce_ccsd_symm_polar.F... Compiling tce_jacobi_l4.F... Compiling tce_ccsdt_symm_polar.F... Compiling tce_ccsdtq_symm_polar.F... Compiling tce_ccsd_lambda_response_driver.F... Compiling tce_ccsd_asym_polar.F... Compiling tce_ccsd_hyperpolar.F... Compiling tce_jacobi_x1.F... Compiling tce_jacobi_x2.F... Compiling tce_ao2e_new.F... Compiling tce_mo2e_new.F... Compiling tce_tile_new.F... Compiling tce_init_new.F... Compiling tce_mo2e_zones_4a_disk_4s_new_patch.F... Compiling tce_mo2e_zones_4a_disk_4s_new_patch_m2.F... Compiling tce_mo2e_zones_4a_disk_4s_new_patch_m3.F... Compiling tce_jacobi_x3.F... Compiling tce_ao2e_disk.F... Compiling tce_mo2e_disk.F... Compiling tce_jacobi_x4.F... Compiling tce_jacobi_y1.F... Compiling tce_mo2e_disk_2eorb.F... Compiling tce_mo2e_incore_2eorb.F... tce_init_new.F:121:51: 78 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then | 2 ...... 121 | if (.not.rtdb_get(rtdb,'dft:ipol',mt_int,1,ipol)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). tce_init_new.F:201:54: 191 | if (.not.rtdb_put(rtdb,'tce:thresh',mt_dbl,1,thresh)) | 2 ...... 201 | if (.not.rtdb_put(rtdb,'tce:maxiter',mt_int,1,maxiter)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). tce_init_new.F:335:59: 191 | if (.not.rtdb_put(rtdb,'tce:thresh',mt_dbl,1,thresh)) | 2 ...... 335 | if (.not.rtdb_put(rtdb,'tce:afreq',mt_dbl,anumfreq,afreq)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) tce_init_new.F:349:59: 191 | if (.not.rtdb_put(rtdb,'tce:thresh',mt_dbl,1,thresh)) | 2 ...... 349 | if (.not.rtdb_put(rtdb,'tce:bfreq',mt_dbl,bnumfreq,bfreq)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) tce_init_new.F:353:53: 78 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then | 2 ...... 353 | if (.not.rtdb_get(rtdb,'tce:respaxis',mt_log,3,respaxis)) then | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) tce_tile_new.F:112:50: 98 | if (rtdb_get(rtdb,'tce:tilesize',mt_int,1,jsize)) then | 2 ...... 112 | if (.not.rtdb_get(rtdb,'tce:vcut',mt_dbl,1,vcut)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). Compiling tce_jacobi_y2.F... Compiling tce_jacobi_y3.F... Compiling tce_jacobi_y4.F... Compiling tce_mo2e_incore_2eorb_split.F... Compiling tce_jacobi_t3a.F... Compiling tce_mo2e_hybrid_2eorb_split.F... Compiling tce_jacobi_x3a.F... Compiling tce_mo2e_offset_intorb_hybrid.F... Compiling tce_mo2e_2emet3.F... Compiling tce_mo2e_2emet3_n5.F... Compiling t2_2_y2.F... Compiling tce_mo2e_2emet4.F... Compiling tce_mo2e_2emet4_n5.F... Compiling get_hash_block_ma.F... Compiling ccsd_energy_loc.F... Compiling cc2_energy.F... Compiling ccsd_lambda.F... Compiling ccsd_lr_alpha.F... Compiling ccsd_qr_beta.F... Compiling tce_dgeev.F... Compiling tce_schmidt.F... Compiling tensor_read_write.F... tensor_read_write.F:129:39: 95 | k = eaf_write(unitn, offset, max_ioprocs, | 2 ...... 129 | k = eaf_write(unitn, offset, dbl_mb(k_aux),lgth) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). tensor_read_write.F:302:38: 275 | k = eaf_read(unitn, offset, max_ioprocs_r, | 2 ...... 302 | k = eaf_read(unitn, offset, dbl_mb(k_aux),lgth) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). Compiling tce_diis_act.F... Compiling tce_mo2e_zones_4a_disk_ga_act.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a tce_diis.o tce_diis_init.o tce_diis_switch.o tce_diis_tidy.o tce_jacobi_t1.o tce_jacobi_t2.o tce_jacobi_t3.o tce_jacobi_t4.o tce_jacobi_l1.o tce_jacobi_l2.o tce_jacobi_l3.o tce_jacobi_l4.o tce_jacobi_x1.o tce_jacobi_x2.o tce_jacobi_x3.o tce_jacobi_x4.o tce_jacobi_y1.o tce_jacobi_y2.o tce_jacobi_y3.o tce_jacobi_y4.o tce_jacobi_t3a.o tce_jacobi_x3a.o t2_2_y2.o Compiling tce_mo2e_zones_4a_disk_ga_chop_act.F... ar: creating /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a Compiling tce_t2a_offset.F... ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a Making all in diis2 Compiling tce_x2a_offset.F... Compiling new_ga4ind_N5.F... Compiling new4ind_N5_osu.F... Compiling tce_mo2e_zones_4a_disk_ga_N5.F... Compiling tce_mo2e_zones_4a_disk_ga_chop_N5.F... Compiling tce_eom_xguess.F... Compiling tce_eom_yguess.F... Compiling ma_transpose.F... new_ga4ind_N5.F:2049:39: 2049 | call n4ind_transp(buf,dbl_mb(k_work1),nalength, | 1 Warning: Rank mismatch in argument 'k_4a' at (1) (rank-1 and scalar) Compiling tce_diis2.F... Compiling tce_jacobi_tr1.F... Compiling tce_jacobi_tr2.F... Compiling tce_jacobi_tr3.F... Compiling tce_jacobi_tr4.F... Compiling tce_jacobi_lr1.F... Compiling tce_jacobi_lr2.F... Compiling tce_jacobi_lr3.F... Compiling tce_jacobi_lr4.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a tce_diis2.o tce_jacobi_tr1.o tce_jacobi_tr2.o tce_jacobi_tr3.o tce_jacobi_tr4.o tce_jacobi_lr1.o tce_jacobi_lr2.o tce_jacobi_lr3.o tce_jacobi_lr4.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a Making all in gradients Compiling tce_gradient.F... Compiling ccsd_energy.F... Compiling ccsd_left.F... Compiling ccsd_gradient.F... Compiling ccsd_1pdm_hh_mo.F... Compiling ccsd_1pdm_pp_mo.F... Compiling ccsd_1pdm_hp_mo.F... Compiling ccsd_1pdm_ph_mo.F... Compiling ccsd_2pdm_hhhh_mo.F... Compiling ccsd_2pdm_hhhp_mo.F... Compiling ccsd_2pdm_hphh_mo.F... Compiling ccsd_2pdm_hhpp_mo.F... Compiling ccsd_2pdm_hphp_mo.F... Compiling ccsd_2pdm_hppp_mo.F... Compiling ccsd_2pdm_pphh_mo.F... Compiling ccsd_2pdm_pphp_mo.F... Compiling ccsd_2pdm_pppp_mo.F... Compiling zvec_x_a_a.F... Compiling zvec_x_a_b_a.F... Compiling zvec_x_a_b_b.F... Compiling zvec_x_a_c_a.F... Compiling zvec_x_a_c_b.F... tce_gradient.F:325:54: 317 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then | 2 ...... 325 | if (.not.rtdb_get(rtdb,'dft:energy',mt_dbl,1,ref)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). tce_gradient.F:940:54: 319 | if (.not.rtdb_put(rtdb,'tce:reference',mt_int,1,reference)) | 2 ...... 940 | if (.not.rtdb_put(rtdb,'tce:energy',mt_dbl,1,ref+corr)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). Compiling zvec_x_a_d.F... Compiling zvec_x_a_e_a.F... Compiling zvec_x_a_e_b.F... Compiling zvec_x_a_f_a.F... Compiling zvec_x_a_f_b.F... Compiling zvec_x_b_a_a.F... Compiling zvec_x_b_a_b.F... Compiling zvec_x_b_b_a.F... Compiling zvec_x_b_b_b.F... Compiling zvec_x_b_c.F... Compiling zvec_x_b_d_a.F... Compiling zvec_x_b_d_b.F... Compiling zvec_x_b_e_a.F... Compiling zvec_x_b_e_b.F... Compiling zvec_x_b_f.F... Compiling zvec_x_c_a.F... Compiling zvec_x_c_b.F... Compiling ccsd_zvec.F... Compiling wdm_hh_mo_a.F... Compiling wdm_hh_mo_b_a_a.F... Compiling wdm_hh_mo_b_a_b.F... Compiling wdm_hh_mo_b_b_a.F... Compiling wdm_hh_mo_b_b_b.F... Compiling wdm_hh_mo_c_a.F... Compiling wdm_hh_mo_c_b_a.F... Compiling wdm_hh_mo_c_b_b.F... Compiling wdm_hh_mo_c_c_a.F... Compiling wdm_hh_mo_c_c_b.F... Compiling wdm_hh_mo_c_d.F... Compiling wdm_hh_mo_c_e_a.F... Compiling wdm_hh_mo_c_e_b.F... Compiling wdm_hh_mo_c_f_a.F... Compiling wdm_hh_mo_c_f_b.F... Compiling wdm_hh_mo_d.F... Compiling wdm_hp_mo_a.F... Compiling wdm_hp_mo_b_a_a.F... Compiling wdm_hp_mo_b_a_b.F... Compiling wdm_hp_mo_b_b_a.F... Compiling wdm_hp_mo_b_b_b.F... Compiling wdm_hp_mo_b_c.F... Compiling wdm_hp_mo_b_d_a.F... Compiling wdm_hp_mo_b_d_b.F... Compiling wdm_hp_mo_b_e_a.F... Compiling wdm_hp_mo_b_e_b.F... Compiling wdm_hp_mo_b_f.F... Compiling wdm_hp_mo_c.F... Compiling wdm_pp_mo_a.F... Compiling wdm_pp_mo_b_a_a.F... Compiling wdm_pp_mo_b_a_b.F... Compiling wdm_pp_mo_b_b_a.F... Compiling wdm_pp_mo_b_b_b.F... Compiling wdm_pp_mo_b_c.F... Compiling wdm_pp_mo_b_d_a.F... Compiling wdm_pp_mo_b_d_b.F... Compiling wdm_pp_mo_b_e_a.F... Compiling wdm_pp_mo_b_e_b.F... Compiling wdm_pp_mo_b_f.F... Compiling tce_grad_tidy.F... Compiling tce_ccsd_1prdm.F... Compiling tce_dens_hhhh_offset.F... Compiling tce_dens_hhhp_offset.F... Compiling tce_dens_hhpp_offset.F... Compiling tce_dens_hphh_offset.F... Compiling tce_dens_hphp_offset.F... Compiling tce_dens_hppp_offset.F... Compiling tce_dens_pphh_offset.F... Compiling tce_dens_pphp_offset.F... Compiling tce_dens_pppp_offset.F... Compiling tce_zvec_x1_offset.F... Compiling tce_2pdm_offset.F... Compiling put_2pdm_hhhh.F... Compiling put_2pdm_hhhp.F... Compiling put_2pdm_hhpp.F... Compiling put_2pdm_hphh.F... Compiling put_2pdm_hphp.F... Compiling put_2pdm_hppp.F... Compiling put_2pdm_pphh.F... Compiling put_2pdm_pphp.F... Compiling put_2pdm_pppp.F... Compiling tce_1pdm_offset.F... Compiling put_1pdm_hh.F... Compiling put_1pdm_hp.F... Compiling put_1pdm_ph.F... Compiling put_1pdm_ph_2.F... Compiling put_1pdm_pp.F... Compiling put_1pwdm_hp.F... Compiling ao_tiles.F... Compiling btrans1.F... Compiling ao_1prdm_write.F... Compiling tce_gradients_doit.F... Compiling tce_grad_force.F... Compiling tce_grad1.F... Compiling tce_grad2.F... Compiling sym_2pdm_ao.F... Compiling btrans2.F... Compiling eomccsd_energy.F... Compiling eomccsd_left.F... Compiling eomccsd_gradients.F... Compiling eomccsd_1pdm_hh_mo.F... Compiling eomccsd_1pdm_pp_mo.F... Compiling tce_eomccsd_1prdm.F... Compiling eomccsd_2pdm_hhhh_mo.F... Compiling eomccsd_2pdm_hhhp_mo.F... Compiling eomccsd_2pdm_hhpp_mo.F... Compiling eomccsd_2pdm_hphh_mo.F... Compiling eomccsd_2pdm_hphp_mo.F... tce_grad_force.F:202:63: 200 | if (.not. rtdb_get(rtdb, 'dft:cdfit', mt_log, 1, ocdfit)) | 2 201 | $ ocdfit = .false. 202 | if (.not. rtdb_get(rtdb, 'dft:xfac', mt_dbl, numfunc, xfac)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). Compiling eomccsd_2pdm_hppp_mo.F... Compiling eomccsd_2pdm_pphh_mo.F... Compiling eomccsd_2pdm_pphp_mo.F... Compiling eomccsd_2pdm_pppp_mo.F... Compiling eomccsd_z1.F... Compiling eomccsd_z2.F... Compiling eomccsd_2pdm_pphh_zvec_mo.F... Compiling eomccsd_1pdm_hp_mo.F... Compiling eomccsd_1pdm_ph_mo.F... Compiling eomccsd_x1_grad.F... Compiling eomccsd_x2_grad.F... Compiling tce_eom_xdiagon_grad.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a tce_gradient.o ccsd_energy.o ccsd_left.o ccsd_gradient.o ccsd_1pdm_hh_mo.o ccsd_1pdm_pp_mo.o ccsd_1pdm_hp_mo.o ccsd_1pdm_ph_mo.o ccsd_2pdm_hhhh_mo.o ccsd_2pdm_hhhp_mo.o ccsd_2pdm_hhpp_mo.o ccsd_2pdm_hphh_mo.o ccsd_2pdm_hphp_mo.o ccsd_2pdm_hppp_mo.o ccsd_2pdm_pphh_mo.o ccsd_2pdm_pphp_mo.o ccsd_2pdm_pppp_mo.o zvec_x_a_a.o zvec_x_a_b_a.o zvec_x_a_b_b.o zvec_x_a_c_a.o zvec_x_a_c_b.o zvec_x_a_d.o zvec_x_a_e_a.o zvec_x_a_e_b.o zvec_x_a_f_a.o zvec_x_a_f_b.o zvec_x_b_a_a.o zvec_x_b_a_b.o zvec_x_b_b_a.o zvec_x_b_b_b.o zvec_x_b_c.o zvec_x_b_d_a.o zvec_x_b_d_b.o zvec_x_b_e_a.o zvec_x_b_e_b.o zvec_x_b_f.o zvec_x_c_a.o zvec_x_c_b.o ccsd_zvec.o wdm_hh_mo_a.o wdm_hh_mo_b_a_a.o wdm_hh_mo_b_a_b.o wdm_hh_mo_b_b_a.o wdm_hh_mo_b_b_b.o wdm_hh_mo_c_a.o wdm_hh_mo_c_b_a.o wdm_hh_mo_c_b_b.o wdm_hh_mo_c_c_a.o wdm_hh_mo_c_c_b.o wdm_hh_mo_c_d.o wdm_hh_mo_c_e_a.o wdm_hh_mo_c_e_b.o wdm_hh_mo_c_f_a.o wdm_hh_mo_c_f_b.o wdm_hh_mo_d.o wdm_hp_mo_a.o wdm_hp_mo_b_a_a.o wdm_hp_mo_b_a_b.o wdm_hp_mo_b_b_a.o wdm_hp_mo_b_b_b.o wdm_hp_mo_b_c.o wdm_hp_mo_b_d_a.o wdm_hp_mo_b_d_b.o wdm_hp_mo_b_e_a.o wdm_hp_mo_b_e_b.o wdm_hp_mo_b_f.o wdm_hp_mo_c.o wdm_pp_mo_a.o wdm_pp_mo_b_a_a.o wdm_pp_mo_b_a_b.o wdm_pp_mo_b_b_a.o wdm_pp_mo_b_b_b.o wdm_pp_mo_b_c.o wdm_pp_mo_b_d_a.o wdm_pp_mo_b_d_b.o wdm_pp_mo_b_e_a.o wdm_pp_mo_b_e_b.o wdm_pp_mo_b_f.o tce_grad_tidy.o tce_ccsd_1prdm.o tce_dens_hhhh_offset.o tce_dens_hhhp_offset.o tce_dens_hhpp_offset.o tce_dens_hphh_offset.o tce_dens_hphp_offset.o tce_dens_hppp_offset.o tce_dens_pphh_offset.o tce_dens_pphp_offset.o tce_dens_pppp_offset.o tce_zvec_x1_offset.o tce_2pdm_offset.o put_2pdm_hhhh.o put_2pdm_hhhp.o put_2pdm_hhpp.o put_2pdm_hphh.o put_2pdm_hphp.o put_2pdm_hppp.o put_2pdm_pphh.o put_2pdm_pphp.o put_2pdm_pppp.o tce_1pdm_offset.o put_1pdm_hh.o put_1pdm_hp.o put_1pdm_ph.o put_1pdm_ph_2.o put_1pdm_pp.o put_1pwdm_hp.o ao_tiles.o btrans1.o ao_1prdm_write.o tce_gradients_doit.o tce_grad_force.o tce_grad1.o tce_grad2.o sym_2pdm_ao.o btrans2.o eomccsd_energy.o eomccsd_left.o eomccsd_gradients.o eomccsd_1pdm_hh_mo.o eomccsd_1pdm_pp_mo.o tce_eomccsd_1prdm.o eomccsd_2pdm_hhhh_mo.o eomccsd_2pdm_hhhp_mo.o eomccsd_2pdm_hhpp_mo.o eomccsd_2pdm_hphh_mo.o eomccsd_2pdm_hphp_mo.o eomccsd_2pdm_hppp_mo.o eomccsd_2pdm_pphh_mo.o eomccsd_2pdm_pphp_mo.o eomccsd_2pdm_pppp_mo.o eomccsd_z1.o eomccsd_z2.o eomccsd_2pdm_pphh_zvec_mo.o eomccsd_1pdm_hp_mo.o eomccsd_1pdm_ph_mo.o eomccsd_x1_grad.o eomccsd_x2_grad.o tce_eom_xdiagon_grad.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a Making all in ccsd Compiling ccsd_e.F... Compiling ccsd_t1.F... Compiling ccsd_t2.F... Compiling cc2_t1.F... Compiling cc2_t2.F... Compiling ccsd_1prdm.F... Compiling ccsd_1prdm_hh.F... Compiling ccsd_1prdm_hp.F... Compiling ccsd_1prdm_ph.F... Compiling ccsd_1prdm_pp.F... Compiling icsd_t1.F... Compiling icsd_t2.F... Compiling ccsd_kernels.F... Compiling ccsd_t2_8.F... Compiling tce_1b_dens_print.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a ccsd_e.o ccsd_t1.o ccsd_t2.o cc2_t1.o cc2_t2.o ccsd_1prdm.o ccsd_1prdm_hh.o ccsd_1prdm_hp.o ccsd_1prdm_ph.o ccsd_1prdm_pp.o icsd_t1.o icsd_t2.o ccsd_kernels.o ccsd_t2_8.o tce_1b_dens_print.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a Making all in ccsd_lambda Compiling ccsd_lambda1_1.F... Compiling ccsd_lambda1_2.F... Compiling ccsd_lambda2.F... Compiling ccsd_density1.F... Compiling ccsd_lambda1_mod.F... ccsd_lambda1_mod.F:5436:72: 5436 | &+nvab) * (h6b_2 - 1))))) | 1 Warning: Missing actual argument for argument '_formal_44' at (1) Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a ccsd_lambda1_1.o ccsd_lambda1_2.o ccsd_lambda2.o ccsd_density1.o ccsd_lambda1_mod.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a Making all in eomccsd Compiling eomccsd_x1.F... Compiling eomccsd_x2.F... Compiling eomccsd_y1.F... Compiling eomccsd_y2.F... Compiling eomccsd_density1.F... Compiling eomccsd_denominator.F... Compiling cc2_x1.F... Compiling cc2_x2.F... Compiling eomccsd_1prdm.F... Compiling eomccsd_1prdm_hh.F... Compiling eomccsd_1prdm_hp.F... Compiling eomccsd_1prdm_ph.F... Compiling eomccsd_1prdm_pp.F... Compiling eomccsd_x1_old.F... Compiling eomccsd_x2_old.F... Compiling eomicsd_x1.F... Compiling eomicsd_x2.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a eomccsd_x1.o eomccsd_x2.o eomccsd_y1.o eomccsd_y2.o eomccsd_density1.o eomccsd_denominator.o cc2_x1.o cc2_x2.o eomccsd_1prdm.o eomccsd_1prdm_hh.o eomccsd_1prdm_hp.o eomccsd_1prdm_ph.o eomccsd_1prdm_pp.o eomccsd_x1_old.o eomccsd_x2_old.o eomicsd_x1.o eomicsd_x2.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a Making all in ccsd_t Compiling cr_ccsd_t.F... Compiling lr_ccsd_t.F... Compiling ccsd_t.F... Compiling ccsd_t_doubles.F... Compiling ccsd_t_singles.F... Compiling lambda_ccsd_t.F... Compiling lambda_ccsd_t_left.F... Compiling ccsd_t_doubles_l.F... Compiling ccsd_t_singles_l.F... Compiling ccsd2_t.F... Compiling ccsd2_t_left.F... Compiling ccsd2_q.F... Compiling ccsd2_q_left.F... Compiling ccsd2_q_right.F... Compiling ccsdt2_q.F... Compiling ccsdt2_q_left.F... Compiling ccsdt2_q_right.F... Compiling cr_ccsd_t_D.F... Compiling cr_ccsd_t_E.F... Compiling cr_ccsd_t_N.F... Compiling lr_ccsd_tq.F... Compiling cr_qcisd_t.F... Compiling m2_dot_m1t1.F... ccsd2_q.F:55:72: 55 | 4 t_p5b,t_p6b,t_p7b,t_p8b,1) | ^ Warning: 'k_right' is used uninitialized [-Wuninitialized] ccsd2_q.F:32:21: 32 | integer k_right,l_right | ^ note: 'k_right' declared here ccsdt2_q.F:77:72: 77 | 7 t_p5b,t_p6b,t_p7b,t_p8b,1) | ^ Warning: 'k_right' is used uninitialized [-Wuninitialized] ccsdt2_q.F:42:21: 42 | integer k_right,l_right | ^ note: 'k_right' declared here ccsd2_t.F:75:72: 75 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_right' is used uninitialized [-Wuninitialized] ccsd2_t.F:35:21: 35 | integer k_right,l_right | ^ note: 'k_right' declared here ccsd2_t.F:80:72: 80 | 4 l_i1_offset_5,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_left' is used uninitialized [-Wuninitialized] ccsd2_t.F:36:20: 36 | integer k_left,l_left | ^ note: 'k_left' declared here Compiling ccsd_t_restart.F... ccsd_t_restart.F:82:21: 59 | 1 ccsd_t_restart_begin)) then | 2 ...... 82 | 1 size_table,dbl_mb(k_triples_table))) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). ccsd_t_restart.F:87:23: 62 | 1 ccsd_t_restart_begin)) then | 2 ...... 87 | 1 size_table,dbl_mb(k_triples_table))) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). ccsd2_q.F:58:72: 58 | 2 t_p5b,t_p6b,t_p7b,t_p8b,1) | ^ Warning: 'k_left' is used uninitialized [-Wuninitialized] ccsd2_q.F:33:20: 33 | integer k_left,l_left | ^ note: 'k_left' declared here ccsdt2_q.F:83:72: 83 | 5 t_p5b,t_p6b,t_p7b,t_p8b,1) | ^ Warning: 'k_left' is used uninitialized [-Wuninitialized] ccsdt2_q.F:43:20: 43 | integer k_left,l_left | ^ note: 'k_left' declared here Compiling ccsd_t_6dts.F... Compiling ccsd_t_singles_l_6dts.F... Compiling ccsd_t_doubles_l_6dts.F... Compiling ccsd_t_dts_kernels_omp.F... Compiling ccsd_t_transpose.F... Compiling offl_ccsd_t_doubles_l.F... Compiling ccsd_t_kernels_omp.F... Compiling tce_hashnsort.F... Compiling ccsd_t_pstat.F... Compiling ccsd_t_dot.F... Compiling ccsd_t_neword.F... cr_qcisd_t.F:260:72: 260 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_right_3' is used uninitialized [-Wuninitialized] cr_qcisd_t.F:221:23: 221 | integer k_right_3,l_right_3 | ^ note: 'k_right_3' declared here cr_qcisd_t.F:263:72: 263 | 2 l_i1_offset_3,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_denom' is used uninitialized [-Wuninitialized] cr_qcisd_t.F:222:21: 222 | integer k_denom,l_denom | ^ note: 'k_denom' declared here Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a cr_ccsd_t.o lr_ccsd_t.o ccsd_t.o ccsd_t_doubles.o ccsd_t_singles.o lambda_ccsd_t.o lambda_ccsd_t_left.o ccsd_t_doubles_l.o ccsd_t_singles_l.o ccsd2_t.o ccsd2_t_left.o ccsd2_q.o ccsd2_q_left.o ccsd2_q_right.o ccsdt2_q.o ccsdt2_q_left.o ccsdt2_q_right.o cr_ccsd_t_D.o cr_ccsd_t_E.o cr_ccsd_t_N.o lr_ccsd_tq.o cr_qcisd_t.o m2_dot_m1t1.o ccsd_t_restart.o ccsd_t_6dts.o ccsd_t_singles_l_6dts.o ccsd_t_doubles_l_6dts.o ccsd_t_dts_kernels_omp.o ccsd_t_transpose.o offl_ccsd_t_doubles_l.o ccsd_t_kernels_omp.o tce_hashnsort.o ccsd_t_pstat.o ccsd_t_dot.o ccsd_t_neword.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a Making all in cr-eomccsd_t Compiling c1_c1.F... Compiling c2_c2.F... Compiling cr_eomccsd_t.F... Compiling cr_eomccsd_t_gr.F... Compiling t2t12.F... Compiling nr0.F... Compiling c1excit2.F... Compiling c2excit2.F... Compiling q3rexpt2.F... Compiling cr_s_m3.F... Compiling cr_eomccsd_t_n2.F... Compiling cr_eomccsd_t_n2_1.F... Compiling cr_eomccsd_t_n2_1_1.F... Compiling offset_cr_eomccsd_t_n2_1_1.F... Compiling cr_eomccsd_t_n2_1_1_1.F... Compiling offset_cr_eomccsd_t_n2_1_1_1.F... Compiling cr_eomccsd_t_n2_1_1_2.F... Compiling cr_eomccsd_t_n2_1_1_2_1.F... Compiling offset_cr_eomccsd_t_n2_1_1_2_1.F... Compiling cr_eomccsd_t_n2_1_1_2_2.F... Compiling cr_eomccsd_t_n2_1_1_3.F... Compiling cr_eomccsd_t_n2_1_2.F... Compiling cr_eomccsd_t_n2_1_3.F... cr_eomccsd_t_gr.F:143:72: 143 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_right1' is used uninitialized [-Wuninitialized] cr_eomccsd_t_gr.F:64:22: 64 | integer k_right1,l_right1 !r0*M3(T1,T2) | ^ note: 'k_right1' declared here cr_eomccsd_t_gr.F:153:72: 153 | 2 l_i1_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_den0' is used uninitialized [-Wuninitialized] cr_eomccsd_t_gr.F:66:20: 66 | integer k_den0,l_den0 | ^ note: 'k_den0' declared here Compiling cr_eomccsd_t_n2_1_3_1.F... Compiling offset_cr_eomccsd_t_n2_1_3_1.F... Compiling cr_eomccsd_t_n2_1_3_2.F... Compiling cr_eomccsd_t_n2_1_3_2_1.F... cr_eomccsd_t.F:265:72: 265 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_right' is used uninitialized [-Wuninitialized] cr_eomccsd_t.F:83:21: 83 | integer k_right,l_right !r0*M3(T1,T2) | ^ note: 'k_right' declared here cr_eomccsd_t.F:279:72: 279 | 2 l_i1_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_left' is used uninitialized [-Wuninitialized] cr_eomccsd_t.F:85:20: 85 | integer k_left,l_left | ^ note: 'k_left' declared here Compiling offset_cr_eomccsd_t_n2_1_3_2_1.F... Compiling cr_eomccsd_t_n2_1_3_3.F... Compiling cr_eomccsd_t_n2_1_4.F... Compiling cr_eomccsd_t_n2_1_4_1.F... Compiling offset_cr_eomccsd_t_n2_1_4_1.F... Compiling cr_eomccsd_t_n2_1_5.F... Compiling cr_eomccsd_t_n2_1_5_1.F... Compiling offset_cr_eomccsd_t_n2_1_5_1.F... Compiling cr_eomccsd_t_n2_1_6.F... Compiling cr_eomccsd_t_n2_1_6_1.F... Compiling offset_cr_eomccsd_t_n2_1_6_1.F... Compiling cr_eomccsd_t_n2_1_7.F... Compiling cr_eomccsd_t_n2_1_7_1.F... Compiling offset_cr_eomccsd_t_n2_1_7_1.F... Compiling cr_eomccsd_t_n2_1_7_2.F... Compiling cr_eomccsd_t_n2_1_8.F... Compiling cr_eomccsd_t_n2_1_8_1.F... Compiling offset_cr_eomccsd_t_n2_1_8_1.F... Compiling cr_eomccsd_t_n2_1_8_2.F... Compiling cr_eomccsd_t_n2_1_9.F... Compiling cr_eomccsd_t_n2_2.F... Compiling cr_eomccsd_t_n2_2_1.F... Compiling offset_cr_eomccsd_t_n2_2_1.F... Compiling cr_eomccsd_t_n2_2_1_1.F... Compiling offset_cr_eomccsd_t_n2_2_1_1.F... Compiling cr_eomccsd_t_n2_2_1_2.F... Compiling cr_eomccsd_t_n2_2_1_3.F... Compiling cr_eomccsd_t_n2_2_1_4.F... Compiling cr_eomccsd_t_n2_3.F... Compiling cr_eomccsd_t_n2_3_1.F... Compiling offset_cr_eomccsd_t_n2_3_1.F... Compiling cr_eomccsd_t_n2_3_2.F... Compiling cr_eomccsd_t_n2_3_2_1.F... Compiling offset_cr_eomccsd_t_n2_3_2_1.F... Compiling cr_eomccsd_t_n2_3_3.F... Compiling cr_eomccsd_t_n2_3_3_1.F... Compiling offset_cr_eomccsd_t_n2_3_3_1.F... Compiling cr_eomccsd_t_n2_3_3_2.F... Compiling cr_eomccsd_t_n2_3_4.F... Compiling cr_eomccsd_t_n2_4.F... Compiling cr_eomccsd_t_n2_4_1.F... Compiling offset_cr_eomccsd_t_n2_4_1.F... Compiling cr_eomccsd_t_n2_4_1_1.F... Compiling offset_cr_eomccsd_t_n2_4_1_1.F... Compiling cr_eomccsd_t_n2_4_1_2.F... Compiling cr_eomccsd_t_n2_4_1_2_1.F... Compiling offset_cr_eomccsd_t_n2_4_1_2_1.F... Compiling cr_eomccsd_t_n2_4_1_3.F... Compiling cr_eomccsd_t_n2_4_1_3_1.F... Compiling offset_cr_eomccsd_t_n2_4_1_3_1.F... Compiling cr_eomccsd_t_n2_4_1_4.F... Compiling cr_eomccsd_t_n2_4_2.F... Compiling cr_eomccsd_t_n2_4_2_1.F... Compiling offset_cr_eomccsd_t_n2_4_2_1.F... Compiling cr_eomccsd_t_n2_4_2_2.F... Compiling cr_eomccsd_t_n2_4_2_2_1.F... Compiling offset_cr_eomccsd_t_n2_4_2_2_1.F... Compiling cr_eomccsd_t_n2_4_2_2_2.F... Compiling cr_eomccsd_t_n2_4_2_3.F... Compiling cr_eomccsd_t_n2_4_2_4.F... Compiling cr_eomccsd_t_n2_5.F... Compiling cr_eomccsd_t_n2_5_1.F... Compiling offset_cr_eomccsd_t_n2_5_1.F... Compiling cr_eomccsd_t_n2_5_2.F... Compiling cr_eomccsd_t_n2_5_2_1.F... Compiling offset_cr_eomccsd_t_n2_5_2_1.F... Compiling cr_eomccsd_t_n2_5_2_2.F... Compiling cr_eomccsd_t_n2_5_2_2_1.F... Compiling offset_cr_eomccsd_t_n2_5_2_2_1.F... Compiling cr_eomccsd_t_n2_5_2_2_2.F... Compiling cr_eomccsd_t_n2_5_2_3.F... Compiling cr_eomccsd_t_n2_5_3.F... Compiling cr_eomccsd_t_n2_5_3_1.F... Compiling offset_cr_eomccsd_t_n2_5_3_1.F... Compiling cr_eomccsd_t_n2_5_3_2.F... Compiling cr_eomccsd_t_n2_5_4.F... Compiling cr_eomccsd_t_n2_5_4_1.F... Compiling offset_cr_eomccsd_t_n2_5_4_1.F... Compiling cr_eomccsd_t_n2_5_4_2.F... Compiling cr_eomccsd_t_n2_5_5.F... Compiling cr_eomccsd_t_n2_5_5_1.F... Compiling offset_cr_eomccsd_t_n2_5_5_1.F... Compiling cr_eomccsd_t_n2_5_5_2.F... Compiling cr_eomccsd_t_n2_5_6.F... Compiling cr_eomccsd_t_n2_6.F... Compiling cr_eomccsd_t_n2_6_1.F... Compiling offset_cr_eomccsd_t_n2_6_1.F... Compiling cr_eomccsd_t_n2_6_2.F... Compiling cr_eomccsd_t_n2_6_3.F... Compiling cr_eomccsd_t_n2_6_3_1.F... Compiling offset_cr_eomccsd_t_n2_6_3_1.F... Compiling cr_eomccsd_t_n2_6_3_2.F... Compiling cr_eomccsd_t_n2_6_4.F... Compiling creomccsd_t_n2_mem.F... Compiling q3rexpt2_6dts.F... Compiling creomccsd_t_n2_mem_6dts.F... Compiling cr_eomccsd_t_6dts.F... Compiling cr_ccsd_t_N_6dts.F... Compiling cr_ccsd_t_E_6dts.F... Compiling cr_eomccsd_t_6dts_d4d5_parallel.F... cr_eomccsd_t_6dts.F:280:72: 280 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_right' is used uninitialized [-Wuninitialized] cr_eomccsd_t_6dts.F:95:21: 95 | integer k_right,l_right !r0*M3(T1,T2) | ^ note: 'k_right' declared here cr_eomccsd_t_6dts.F:294:72: 294 | 2 l_i1_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_left' is used uninitialized [-Wuninitialized] cr_eomccsd_t_6dts.F:97:20: 97 | integer k_left,l_left | ^ note: 'k_left' declared here cr_eomccsd_t_6dts_d4d5_parallel.F:276:72: 276 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_right' is used uninitialized [-Wuninitialized] cr_eomccsd_t_6dts_d4d5_parallel.F:91:21: 91 | integer k_right,l_right !r0*M3(T1,T2) | ^ note: 'k_right' declared here cr_eomccsd_t_6dts_d4d5_parallel.F:290:72: 290 | 2 l_i1_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_left' is used uninitialized [-Wuninitialized] cr_eomccsd_t_6dts_d4d5_parallel.F:93:20: 93 | integer k_left,l_left | ^ note: 'k_left' declared here Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a c1_c1.o c2_c2.o cr_eomccsd_t.o cr_eomccsd_t_gr.o t2t12.o nr0.o c1excit2.o c2excit2.o q3rexpt2.o cr_s_m3.o cr_eomccsd_t_n2.o cr_eomccsd_t_n2_1.o cr_eomccsd_t_n2_1_1.o offset_cr_eomccsd_t_n2_1_1.o cr_eomccsd_t_n2_1_1_1.o offset_cr_eomccsd_t_n2_1_1_1.o cr_eomccsd_t_n2_1_1_2.o cr_eomccsd_t_n2_1_1_2_1.o offset_cr_eomccsd_t_n2_1_1_2_1.o cr_eomccsd_t_n2_1_1_2_2.o cr_eomccsd_t_n2_1_1_3.o cr_eomccsd_t_n2_1_2.o cr_eomccsd_t_n2_1_3.o cr_eomccsd_t_n2_1_3_1.o offset_cr_eomccsd_t_n2_1_3_1.o cr_eomccsd_t_n2_1_3_2.o cr_eomccsd_t_n2_1_3_2_1.o offset_cr_eomccsd_t_n2_1_3_2_1.o cr_eomccsd_t_n2_1_3_3.o cr_eomccsd_t_n2_1_4.o cr_eomccsd_t_n2_1_4_1.o offset_cr_eomccsd_t_n2_1_4_1.o cr_eomccsd_t_n2_1_5.o cr_eomccsd_t_n2_1_5_1.o offset_cr_eomccsd_t_n2_1_5_1.o cr_eomccsd_t_n2_1_6.o cr_eomccsd_t_n2_1_6_1.o offset_cr_eomccsd_t_n2_1_6_1.o cr_eomccsd_t_n2_1_7.o cr_eomccsd_t_n2_1_7_1.o offset_cr_eomccsd_t_n2_1_7_1.o cr_eomccsd_t_n2_1_7_2.o cr_eomccsd_t_n2_1_8.o cr_eomccsd_t_n2_1_8_1.o offset_cr_eomccsd_t_n2_1_8_1.o cr_eomccsd_t_n2_1_8_2.o cr_eomccsd_t_n2_1_9.o cr_eomccsd_t_n2_2.o cr_eomccsd_t_n2_2_1.o offset_cr_eomccsd_t_n2_2_1.o cr_eomccsd_t_n2_2_1_1.o offset_cr_eomccsd_t_n2_2_1_1.o cr_eomccsd_t_n2_2_1_2.o cr_eomccsd_t_n2_2_1_3.o cr_eomccsd_t_n2_2_1_4.o cr_eomccsd_t_n2_3.o cr_eomccsd_t_n2_3_1.o offset_cr_eomccsd_t_n2_3_1.o cr_eomccsd_t_n2_3_2.o cr_eomccsd_t_n2_3_2_1.o offset_cr_eomccsd_t_n2_3_2_1.o cr_eomccsd_t_n2_3_3.o cr_eomccsd_t_n2_3_3_1.o offset_cr_eomccsd_t_n2_3_3_1.o cr_eomccsd_t_n2_3_3_2.o cr_eomccsd_t_n2_3_4.o cr_eomccsd_t_n2_4.o cr_eomccsd_t_n2_4_1.o offset_cr_eomccsd_t_n2_4_1.o cr_eomccsd_t_n2_4_1_1.o offset_cr_eomccsd_t_n2_4_1_1.o cr_eomccsd_t_n2_4_1_2.o cr_eomccsd_t_n2_4_1_2_1.o offset_cr_eomccsd_t_n2_4_1_2_1.o cr_eomccsd_t_n2_4_1_3.o cr_eomccsd_t_n2_4_1_3_1.o offset_cr_eomccsd_t_n2_4_1_3_1.o cr_eomccsd_t_n2_4_1_4.o cr_eomccsd_t_n2_4_2.o cr_eomccsd_t_n2_4_2_1.o offset_cr_eomccsd_t_n2_4_2_1.o cr_eomccsd_t_n2_4_2_2.o cr_eomccsd_t_n2_4_2_2_1.o offset_cr_eomccsd_t_n2_4_2_2_1.o cr_eomccsd_t_n2_4_2_2_2.o cr_eomccsd_t_n2_4_2_3.o cr_eomccsd_t_n2_4_2_4.o cr_eomccsd_t_n2_5.o cr_eomccsd_t_n2_5_1.o offset_cr_eomccsd_t_n2_5_1.o cr_eomccsd_t_n2_5_2.o cr_eomccsd_t_n2_5_2_1.o offset_cr_eomccsd_t_n2_5_2_1.o cr_eomccsd_t_n2_5_2_2.o cr_eomccsd_t_n2_5_2_2_1.o offset_cr_eomccsd_t_n2_5_2_2_1.o cr_eomccsd_t_n2_5_2_2_2.o cr_eomccsd_t_n2_5_2_3.o cr_eomccsd_t_n2_5_3.o cr_eomccsd_t_n2_5_3_1.o offset_cr_eomccsd_t_n2_5_3_1.o cr_eomccsd_t_n2_5_3_2.o cr_eomccsd_t_n2_5_4.o cr_eomccsd_t_n2_5_4_1.o offset_cr_eomccsd_t_n2_5_4_1.o cr_eomccsd_t_n2_5_4_2.o cr_eomccsd_t_n2_5_5.o cr_eomccsd_t_n2_5_5_1.o offset_cr_eomccsd_t_n2_5_5_1.o cr_eomccsd_t_n2_5_5_2.o cr_eomccsd_t_n2_5_6.o cr_eomccsd_t_n2_6.o cr_eomccsd_t_n2_6_1.o offset_cr_eomccsd_t_n2_6_1.o cr_eomccsd_t_n2_6_2.o cr_eomccsd_t_n2_6_3.o cr_eomccsd_t_n2_6_3_1.o offset_cr_eomccsd_t_n2_6_3_1.o cr_eomccsd_t_n2_6_3_2.o cr_eomccsd_t_n2_6_4.o creomccsd_t_n2_mem.o q3rexpt2_6dts.o creomccsd_t_n2_mem_6dts.o cr_eomccsd_t_6dts.o cr_ccsd_t_N_6dts.o cr_ccsd_t_E_6dts.o cr_eomccsd_t_6dts_d4d5_parallel.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a Making all in lrh Compiling tce_loc_j1.F... Compiling tce_loc_j2.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a tce_loc_j1.o tce_loc_j2.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a Making all in emb Compiling c1v.F... Compiling c2vt1_s.F... Compiling emb1.F... Compiling emb2.F... emb2.F:308:72: 308 | &t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_right2' is used uninitialized [-Wuninitialized] emb2.F:83:22: 83 | integer k_right2,l_right2 !M3(T1,T2,X1,X2) | ^ note: 'k_right2' declared here emb2.F:317:72: 317 | &l_i3_offset_1,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_den' is used uninitialized [-Wuninitialized] emb2.F:81:19: 81 | integer k_den,l_den | ^ note: 'k_den' declared here emb2.F:326:72: 326 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_c2vs' is used uninitialized [-Wuninitialized] emb2.F:129:20: 129 | integer k_c2vs,k_c2ve,k_c2fs,k_c2fe | ^ note: 'k_c2vs' declared here emb2.F:341:72: 341 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_c1v' is used uninitialized [-Wuninitialized] emb2.F:131:25: 131 | integer l_c1v,k_c1v | ^ note: 'k_c1v' declared here emb1.F:303:72: 303 | &l_i2_offset_3,l_i2_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_right2' is used uninitialized [-Wuninitialized] emb1.F:81:22: 81 | integer k_right2,l_right2 !M3(T1,T2,X1,X2) | ^ note: 'k_right2' declared here emb1.F:312:72: 312 | &l_i3_offset_1,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_den' is used uninitialized [-Wuninitialized] emb1.F:79:19: 79 | integer k_den,l_den | ^ note: 'k_den' declared here emb1.F:321:72: 321 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_c2vs' is used uninitialized [-Wuninitialized] emb1.F:126:20: 126 | integer k_c2vs,k_c2ve,k_c2fs,k_c2fe | ^ note: 'k_c2vs' declared here emb1.F:336:72: 336 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_c1v' is used uninitialized [-Wuninitialized] emb1.F:128:25: 128 | integer l_c1v,k_c1v | ^ note: 'k_c1v' declared here Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a c1v.o c2vt1_s.o emb1.o emb2.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a Making all in ccd Compiling ccd_e.F... Compiling ccd_t2.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a ccd_e.o ccd_t2.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a Making all in lccd Compiling lccd_e.F... Compiling lccd_t2.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a lccd_e.o lccd_t2.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a Making all in lccsd Compiling lccsd_e.F... Compiling lccsd_t1.F... Compiling lccsd_t2.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a lccsd_e.o lccsd_t1.o lccsd_t2.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a Making all in qcisd Compiling qcisd_e.F... Compiling qcisd_t1.F... Compiling qcisd_t2.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a qcisd_e.o qcisd_t1.o qcisd_t2.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a Making all in cc3 Compiling cc3_t3.F... Compiling ccsdt1b_t3.F... Compiling ccsdt2_t3.F... Compiling ccsdt3_t3.F... Compiling eomccsdt1_x3.F... Compiling eomcc3_x3.F... Compiling eomccsdt3_x3.F... Compiling cc3_lambda3.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a cc3_t3.o ccsdt1b_t3.o ccsdt2_t3.o ccsdt3_t3.o eomccsdt1_x3.o eomcc3_x3.o eomccsdt3_x3.o cc3_lambda3.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a Making all in mbpt1 Compiling mbpt1_t1.F... Compiling mbpt1_t2.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a mbpt1_t1.o mbpt1_t2.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a Making all in mbpt2 Compiling mbpt2_e.F... Compiling mbpt2_t1.F... Compiling mbpt2_t2.F... Compiling mbpt2_t2_b.F... Compiling mbpt2_t3.F... Compiling mbpt2_t1_sd.F... Compiling mbpt2_t2_sd.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a mbpt2_e.o mbpt2_t1.o mbpt2_t2.o mbpt2_t2_b.o mbpt2_t3.o mbpt2_t1_sd.o mbpt2_t2_sd.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a Making all in mbpt3 Compiling mbpt3_e.F... Compiling mbpt3_t1.F... Compiling mbpt3_t2.F... Compiling mbpt3_t1_sd.F... Compiling mbpt3_t2_sd.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a mbpt3_e.o mbpt3_t1.o mbpt3_t2.o mbpt3_t1_sd.o mbpt3_t2_sd.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a Making all in mbpt4 Compiling mbpt4_e.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a mbpt4_e.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a Making all in cis Compiling cis.F... Compiling cis_x1.F... Compiling cis_xdiagon.F... Compiling cis_xtidy.F... Compiling cis_xguess.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a cis.o cis_x1.o cis_xdiagon.o cis_xtidy.o cis_xguess.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a Making all in cisd Compiling cisd_e.F... Compiling cisd_c1.F... Compiling cisd_c2.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a cisd_e.o cisd_c1.o cisd_c2.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a Making all in cisdt Compiling cisdt_e.F... Compiling cisdt_c1.F... Compiling cisdt_c2.F... Compiling cisdt_c3.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a cisdt_e.o cisdt_c1.o cisdt_c2.o cisdt_c3.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a Making all in cisdtq Compiling cisdtq_e.F... Compiling cisdtq_c1.F... Compiling cisdtq_c2.F... Compiling cisdtq_c3.F... Compiling cisdtq_c4.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a cisdtq_e.o cisdtq_c1.o cisdtq_c2.o cisdtq_c3.o cisdtq_c4.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a Making all in ccsd_act Compiling ccsd_ea.F... Compiling ccsd_t1a.F... Compiling ccsd_t2a.F... Compiling activity.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a ccsd_ea.o ccsd_t1a.o ccsd_t2a.o activity.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a Making all in eomccsd_act Compiling eomccsd_x1a.F... Compiling eomccsd_x2a.F... Compiling q2na_hc1.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a eomccsd_x1a.o eomccsd_x2a.o q2na_hc1.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a Making all in cr_eomccsd_t_act Compiling cr_ccsd_t_E_act.F... Compiling cr_eomccsd_t_act.F... Compiling q3rexpt2_act.F... Compiling cr_ccsd_t_N_act.F... Compiling creomccsd_t_n2_act_mem.F... Compiling cr_eomccsd_tasim.F... Compiling cr_eomt_simac.F... Compiling ccsd_t_d_act.F... cr_eomccsd_tasim.F:261:72: 261 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_right' is used uninitialized [-Wuninitialized] cr_eomccsd_tasim.F:84:21: 84 | integer k_right,l_right | ^ note: 'k_right' declared here cr_eomccsd_tasim.F:267:72: 267 | 2 l_i1_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_left' is used uninitialized [-Wuninitialized] cr_eomccsd_tasim.F:86:20: 86 | integer k_left,l_left | ^ note: 'k_left' declared here cr_eomccsd_t_act.F:253:72: 253 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_right' is used uninitialized [-Wuninitialized] cr_eomccsd_t_act.F:84:21: 84 | integer k_right,l_right | ^ note: 'k_right' declared here cr_eomccsd_t_act.F:267:72: 267 | 2 l_i1_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_left' is used uninitialized [-Wuninitialized] cr_eomccsd_t_act.F:86:20: 86 | integer k_left,l_left | ^ note: 'k_left' declared here Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a cr_ccsd_t_E_act.o cr_eomccsd_t_act.o q3rexpt2_act.o cr_ccsd_t_N_act.o creomccsd_t_n2_act_mem.o cr_eomccsd_tasim.o cr_eomt_simac.o ccsd_t_d_act.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a Making all in sort Compiling tce_sort_4kg.c... Compiling tce_sort0.F... Compiling tce_sortacc0.f... Compiling new_sort2.F... Compiling new_sort4.F... Compiling new_sort6.F... Compiling tce_sort8.F... Compiling tce_sortacc8.F... Compiling tce_sort1.f... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a tce_sort_4kg.o tce_sort0.o tce_sortacc0.o new_sort2.o new_sort4.o new_sort6.o tce_sort8.o tce_sortacc8.o tce_sort1.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a Making all in ducc gfortran -c -g -O2 -ffast-math -fno-aggressive-loop-optimizations -fno-tree-dominator-opts -std=legacy -m32 -ffloat-store -O2 -ffast-math -Wuninitialized -Wno-maybe-uninitialized -fno-aggressive-loop-optimizations -fno-tree-dominator-opts -O2 -ffast-math -Wuninitialized -Wno-maybe-uninitialized -I. -I../include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/build/reproducible-path/nwchem-7.2.3/build-mpich/src/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -DLINUX -DGFORTRAN -DGCC46 -DCHKUNDFLW -DGCC4 -DSCALAPACK -DPARALLEL_DIAG -DBLAS_NOTHREADS -DDEBUG_PRINT map_hcore.F gfortran -c -g -O2 -ffast-math -fno-aggressive-loop-optimizations -fno-tree-dominator-opts -std=legacy -m32 -ffloat-store -O2 -ffast-math -Wuninitialized -Wno-maybe-uninitialized -fno-aggressive-loop-optimizations -fno-tree-dominator-opts -O2 -ffast-math -Wuninitialized -Wno-maybe-uninitialized -I. -I../include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/build/reproducible-path/nwchem-7.2.3/build-mpich/src/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -DLINUX -DGFORTRAN -DGCC46 -DCHKUNDFLW -DGCC4 -DSCALAPACK -DPARALLEL_DIAG -DBLAS_NOTHREADS -DDEBUG_PRINT rot_vir.F gfortran -c -g -O2 -ffast-math -fno-aggressive-loop-optimizations -fno-tree-dominator-opts -std=legacy -m32 -ffloat-store -O2 -ffast-math -Wuninitialized -Wno-maybe-uninitialized -fno-aggressive-loop-optimizations -fno-tree-dominator-opts -O2 -ffast-math -Wuninitialized -Wno-maybe-uninitialized -I. -I../include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/build/reproducible-path/nwchem-7.2.3/build-mpich/src/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -DLINUX -DGFORTRAN -DGCC46 -DCHKUNDFLW -DGCC4 -DSCALAPACK -DPARALLEL_DIAG -DBLAS_NOTHREADS -DDEBUG_PRINT ducc.F gfortran -c -g -O2 -ffast-math -fno-aggressive-loop-optimizations -fno-tree-dominator-opts -std=legacy -m32 -ffloat-store -O2 -ffast-math -Wuninitialized -Wno-maybe-uninitialized -fno-aggressive-loop-optimizations -fno-tree-dominator-opts -O2 -ffast-math -Wuninitialized -Wno-maybe-uninitialized -I. -I../include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/build/reproducible-path/nwchem-7.2.3/build-mpich/src/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -DLINUX -DGFORTRAN -DGCC46 -DCHKUNDFLW -DGCC4 -DSCALAPACK -DPARALLEL_DIAG -DBLAS_NOTHREADS -DDEBUG_PRINT hh.F gfortran -c -g -O2 -ffast-math -fno-aggressive-loop-optimizations -fno-tree-dominator-opts -std=legacy -m32 -ffloat-store -O2 -ffast-math -Wuninitialized -Wno-maybe-uninitialized -fno-aggressive-loop-optimizations -fno-tree-dominator-opts -O2 -ffast-math -Wuninitialized -Wno-maybe-uninitialized -I. -I../include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/build/reproducible-path/nwchem-7.2.3/build-mpich/src/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -DLINUX -DGFORTRAN -DGCC46 -DCHKUNDFLW -DGCC4 -DSCALAPACK -DPARALLEL_DIAG -DBLAS_NOTHREADS -DDEBUG_PRINT hp.F gfortran -c -g -O2 -ffast-math -fno-aggressive-loop-optimizations -fno-tree-dominator-opts -std=legacy -m32 -ffloat-store -O2 -ffast-math -Wuninitialized -Wno-maybe-uninitialized -fno-aggressive-loop-optimizations -fno-tree-dominator-opts -O2 -ffast-math -Wuninitialized -Wno-maybe-uninitialized -I. -I../include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/build/reproducible-path/nwchem-7.2.3/build-mpich/src/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -DLINUX -DGFORTRAN -DGCC46 -DCHKUNDFLW -DGCC4 -DSCALAPACK -DPARALLEL_DIAG -DBLAS_NOTHREADS -DDEBUG_PRINT pp.F gfortran -c -g -O2 -ffast-math -fno-aggressive-loop-optimizations -fno-tree-dominator-opts -std=legacy -m32 -ffloat-store -O2 -ffast-math -Wuninitialized -Wno-maybe-uninitialized -fno-aggressive-loop-optimizations -fno-tree-dominator-opts -O2 -ffast-math -Wuninitialized -Wno-maybe-uninitialized -I. -I../include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/build/reproducible-path/nwchem-7.2.3/build-mpich/src/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -DLINUX -DGFORTRAN -DGCC46 -DCHKUNDFLW -DGCC4 -DSCALAPACK -DPARALLEL_DIAG -DBLAS_NOTHREADS -DDEBUG_PRINT hhhh.F gfortran -c -g -O2 -ffast-math -fno-aggressive-loop-optimizations -fno-tree-dominator-opts -std=legacy -m32 -ffloat-store -O2 -ffast-math -Wuninitialized -Wno-maybe-uninitialized -fno-aggressive-loop-optimizations -fno-tree-dominator-opts -O2 -ffast-math -Wuninitialized -Wno-maybe-uninitialized -I. -I../include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/build/reproducible-path/nwchem-7.2.3/build-mpich/src/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -DLINUX -DGFORTRAN -DGCC46 -DCHKUNDFLW -DGCC4 -DSCALAPACK -DPARALLEL_DIAG -DBLAS_NOTHREADS -DDEBUG_PRINT pppp.F gfortran -c -g -O2 -ffast-math -fno-aggressive-loop-optimizations -fno-tree-dominator-opts -std=legacy -m32 -ffloat-store -O2 -ffast-math -Wuninitialized -Wno-maybe-uninitialized -fno-aggressive-loop-optimizations -fno-tree-dominator-opts -O2 -ffast-math -Wuninitialized -Wno-maybe-uninitialized -I. -I../include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/build/reproducible-path/nwchem-7.2.3/build-mpich/src/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -DLINUX -DGFORTRAN -DGCC46 -DCHKUNDFLW -DGCC4 -DSCALAPACK -DPARALLEL_DIAG -DBLAS_NOTHREADS -DDEBUG_PRINT hhhp.F gfortran -c -g -O2 -ffast-math -fno-aggressive-loop-optimizations -fno-tree-dominator-opts -std=legacy -m32 -ffloat-store -O2 -ffast-math -Wuninitialized -Wno-maybe-uninitialized -fno-aggressive-loop-optimizations -fno-tree-dominator-opts -O2 -ffast-math -Wuninitialized -Wno-maybe-uninitialized -I. -I../include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/build/reproducible-path/nwchem-7.2.3/build-mpich/src/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -DLINUX -DGFORTRAN -DGCC46 -DCHKUNDFLW -DGCC4 -DSCALAPACK -DPARALLEL_DIAG -DBLAS_NOTHREADS -DDEBUG_PRINT ppph.F gfortran -c -g -O2 -ffast-math -fno-aggressive-loop-optimizations -fno-tree-dominator-opts -std=legacy -m32 -ffloat-store -O2 -ffast-math -Wuninitialized -Wno-maybe-uninitialized -fno-aggressive-loop-optimizations -fno-tree-dominator-opts -O2 -ffast-math -Wuninitialized -Wno-maybe-uninitialized -I. -I../include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/build/reproducible-path/nwchem-7.2.3/build-mpich/src/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -DLINUX -DGFORTRAN -DGCC46 -DCHKUNDFLW -DGCC4 -DSCALAPACK -DPARALLEL_DIAG -DBLAS_NOTHREADS -DDEBUG_PRINT hhpp.F gfortran -c -g -O2 -ffast-math -fno-aggressive-loop-optimizations -fno-tree-dominator-opts -std=legacy -m32 -ffloat-store -O2 -ffast-math -Wuninitialized -Wno-maybe-uninitialized -fno-aggressive-loop-optimizations -fno-tree-dominator-opts -O2 -ffast-math -Wuninitialized -Wno-maybe-uninitialized -I. -I../include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/build/reproducible-path/nwchem-7.2.3/build-mpich/src/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -DLINUX -DGFORTRAN -DGCC46 -DCHKUNDFLW -DGCC4 -DSCALAPACK -DPARALLEL_DIAG -DBLAS_NOTHREADS -DDEBUG_PRINT hphp.F Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a map_hcore.o rot_vir.o ducc.o hh.o hp.o pp.o hhhh.o pppp.o hhhp.o ppph.o hhpp.o hphp.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a Making all in ucc4 Compiling ucc4_e_new.F... Compiling ucc4_t1_new.F... Compiling ucc4_t2.F... Compiling ucc4_t2_t2_v_t.F... Compiling ucc4_t3.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a ucc4_e_new.o ucc4_t1_new.o ucc4_t2.o ucc4_t2_t2_v_t.o ucc4_t3.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a Making all in eaccsd Compiling eaccsd_x1.F... Compiling eaccsd_x2.F... Compiling tce_print_eax1.F... Compiling tce_print_eax2.F... Compiling tce_eax1_offset.F... Compiling tce_eax2_offset.F... Compiling tce_eom_eaxguess.F... Compiling tce_jacobi_eax1.F... Compiling tce_jacobi_eax2.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a eaccsd_x1.o eaccsd_x2.o tce_print_eax1.o tce_print_eax2.o tce_eax1_offset.o tce_eax2_offset.o tce_eom_eaxguess.o tce_jacobi_eax1.o tce_jacobi_eax2.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a Making all in ipccsd Compiling ipccsd_x1.F... Compiling ipccsd_x2.F... Compiling tce_print_ipx1.F... Compiling tce_print_ipx2.F... Compiling tce_ipx1_offset.F... Compiling tce_ipx2_offset.F... Compiling tce_eom_ipxguess.F... Compiling tce_jacobi_ipx1.F... Compiling tce_jacobi_ipx2.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a ipccsd_x1.o ipccsd_x2.o tce_print_ipx1.o tce_print_ipx2.o tce_ipx1_offset.o tce_ipx2_offset.o tce_eom_ipxguess.o tce_jacobi_ipx1.o tce_jacobi_ipx2.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a Making all in ccsdt Compiling ccsdt_e.F... Compiling ccsdt_t1.F... Compiling ccsdt_t2.F... Compiling ccsdt_t3.F... Compiling ccsdt_t1a.F... Compiling ccsdt_t2a.F... Compiling ccsdt_t3a.F... Compiling ccsdt_t3_1.F... Compiling ccsdt_t3_1_1.F... Compiling OFFSET_ccsdt_t3_1_1.F... Compiling ccsdt_t3_1_2.F... Compiling ccsdt_t3_1_2_1.F... Compiling OFFSET_ccsdt_t3_1_2_1.F... Compiling ccsdt_t3_1_2_2.F... Compiling ccsdt_t3_1_2_2_1.F... Compiling OFFSET_ccsdt_t3_1_2_2_1.F... Compiling ccsdt_t3_1_2_2_2.F... Compiling ccsdt_t3_1_2_3.F... Compiling ccsdt_t3_1_3.F... Compiling ccsdt_t3_1_3_1.F... Compiling OFFSET_ccsdt_t3_1_3_1.F... Compiling ccsdt_t3_1_3_2.F... Compiling ccsdt_t3_1_4.F... Compiling ccsdt_t3_1_4_1.F... Compiling OFFSET_ccsdt_t3_1_4_1.F... Compiling ccsdt_t3_1_4_2.F... Compiling ccsdt_t3_1_5.F... Compiling ccsdt_t3_1_5_1.F... Compiling OFFSET_ccsdt_t3_1_5_1.F... Compiling ccsdt_t3_1_5_2.F... Compiling ccsdt_t3_1_6.F... Compiling ccsdt_t3_1_7.F... Compiling ccsdt_t3_2.F... Compiling ccsdt_t3_2_1.F... Compiling OFFSET_ccsdt_t3_2_1.F... Compiling ccsdt_t3_2_2.F... Compiling ccsdt_t3_2_3.F... Compiling ccsdt_t3_2_3_1.F... Compiling OFFSET_ccsdt_t3_2_3_1.F... Compiling ccsdt_t3_2_3_2.F... Compiling ccsdt_t3_2_4.F... Compiling ccsdt_t3_2_5.F... Compiling ccsdt_t3_3.F... Compiling ccsdt_t3_3_1.F... Compiling OFFSET_ccsdt_t3_3_1.F... Compiling ccsdt_t3_3_2.F... Compiling ccsdt_t3_3_2_1.F... Compiling OFFSET_ccsdt_t3_3_2_1.F... Compiling ccsdt_t3_3_2_2.F... Compiling ccsdt_t3_3_3.F... Compiling ccsdt_t3_3_4.F... Compiling ccsdt_t3_4.F... Compiling ccsdt_t3_4_1.F... Compiling OFFSET_ccsdt_t3_4_1.F... Compiling ccsdt_t3_4_2.F... Compiling ccsdt_t3_4_3.F... Compiling ccsdt_t3_5.F... Compiling ccsdt_t3_5_1.F... Compiling OFFSET_ccsdt_t3_5_1.F... Compiling ccsdt_t3_5_2.F... Compiling ccsdt_t3_5_2_1.F... Compiling OFFSET_ccsdt_t3_5_2_1.F... Compiling ccsdt_t3_5_2_2.F... Compiling ccsdt_t3_5_3.F... Compiling ccsdt_t3_6.F... Compiling ccsdt_t3_6_1.F... Compiling OFFSET_ccsdt_t3_6_1.F... Compiling ccsdt_t3_6_2.F... Compiling ccsdt_t3_6_3.F... Compiling ccsdt_t3_7.F... Compiling ccsdt_t3_8.F... Compiling ccsdt_t3_8_1.F... Compiling OFFSET_ccsdt_t3_8_1.F... Compiling ccsdt_t3_8_1_1.F... Compiling OFFSET_ccsdt_t3_8_1_1.F... Compiling ccsdt_t3_8_1_2.F... Compiling ccsdt_t3_8_1_2_1.F... Compiling OFFSET_ccsdt_t3_8_1_2_1.F... Compiling ccsdt_t3_8_1_2_2.F... Compiling ccsdt_t3_8_1_3.F... Compiling ccsdt_t3_8_1_4.F... Compiling ccsdt_t3_8_2.F... Compiling ccsdt_t3_8_2_1.F... Compiling OFFSET_ccsdt_t3_8_2_1.F... Compiling ccsdt_t3_8_2_2.F... Compiling ccsdt_t3_8_3.F... Compiling ccsdt_t3_8_3_1.F... Compiling OFFSET_ccsdt_t3_8_3_1.F... Compiling ccsdt_t3_8_3_2.F... Compiling ccsdt_t3_8_4.F... Compiling ccsdt_t3_8_5.F... Compiling ccsdt_t3_8_5_1.F... Compiling OFFSET_ccsdt_t3_8_5_1.F... Compiling ccsdt_t3_9.F... Compiling ccsdt_t3_9_1.F... Compiling OFFSET_ccsdt_t3_9_1.F... Compiling ccsdt_t3a_1.F... Compiling ccsdt_t3a_1_1.F... Compiling OFFSET_ccsdt_t3a_1_1.F... Compiling ccsdt_t3a_1_2.F... Compiling ccsdt_t3a_1_2_1.F... Compiling OFFSET_ccsdt_t3a_1_2_1.F... Compiling ccsdt_t3a_1_2_2.F... Compiling ccsdt_t3a_1_2_2_1.F... Compiling OFFSET_ccsdt_t3a_1_2_2_1.F... Compiling ccsdt_t3a_1_2_2_2.F... Compiling ccsdt_t3a_1_2_3.F... Compiling ccsdt_t3a_1_3.F... Compiling ccsdt_t3a_1_3_1.F... Compiling OFFSET_ccsdt_t3a_1_3_1.F... Compiling ccsdt_t3a_1_3_2.F... Compiling ccsdt_t3a_1_4.F... Compiling ccsdt_t3a_1_4_1.F... Compiling OFFSET_ccsdt_t3a_1_4_1.F... Compiling ccsdt_t3a_1_4_2.F... Compiling ccsdt_t3a_1_5.F... Compiling ccsdt_t3a_1_5_1.F... Compiling OFFSET_ccsdt_t3a_1_5_1.F... Compiling ccsdt_t3a_1_5_2.F... Compiling ccsdt_t3a_1_6.F... Compiling ccsdt_t3a_1_7.F... Compiling ccsdt_t3a_2.F... Compiling ccsdt_t3a_2_1.F... Compiling OFFSET_ccsdt_t3a_2_1.F... Compiling ccsdt_t3a_2_2.F... Compiling ccsdt_t3a_2_3.F... Compiling ccsdt_t3a_2_3_1.F... Compiling OFFSET_ccsdt_t3a_2_3_1.F... Compiling ccsdt_t3a_2_3_2.F... Compiling ccsdt_t3a_2_4.F... Compiling ccsdt_t3a_2_5.F... Compiling ccsdt_t3a_3.F... Compiling ccsdt_t3a_3_1.F... Compiling OFFSET_ccsdt_t3a_3_1.F... Compiling ccsdt_t3a_3_2.F... Compiling ccsdt_t3a_3_2_1.F... Compiling OFFSET_ccsdt_t3a_3_2_1.F... Compiling ccsdt_t3a_3_2_2.F... Compiling ccsdt_t3a_3_3.F... Compiling ccsdt_t3a_3_4.F... Compiling ccsdt_t3a_4.F... Compiling ccsdt_t3a_4_1.F... Compiling OFFSET_ccsdt_t3a_4_1.F... Compiling ccsdt_t3a_4_2.F... Compiling ccsdt_t3a_4_3.F... Compiling ccsdt_t3a_5.F... Compiling ccsdt_t3a_5_1.F... Compiling OFFSET_ccsdt_t3a_5_1.F... Compiling ccsdt_t3a_5_2.F... Compiling ccsdt_t3a_5_2_1.F... Compiling OFFSET_ccsdt_t3a_5_2_1.F... Compiling ccsdt_t3a_5_2_2.F... Compiling ccsdt_t3a_5_3.F... Compiling ccsdt_t3a_6.F... Compiling ccsdt_t3a_6_1.F... Compiling OFFSET_ccsdt_t3a_6_1.F... Compiling ccsdt_t3a_6_2.F... Compiling ccsdt_t3a_6_3.F... Compiling ccsdt_t3a_7.F... Compiling ccsdt_t3a_8.F... Compiling ccsdt_t3a_8_1.F... Compiling OFFSET_ccsdt_t3a_8_1.F... Compiling ccsdt_t3a_8_1_1.F... Compiling OFFSET_ccsdt_t3a_8_1_1.F... Compiling ccsdt_t3a_8_1_2.F... Compiling ccsdt_t3a_8_1_2_1.F... Compiling OFFSET_ccsdt_t3a_8_1_2_1.F... Compiling ccsdt_t3a_8_1_2_2.F... Compiling ccsdt_t3a_8_1_3.F... Compiling ccsdt_t3a_8_1_4.F... Compiling ccsdt_t3a_8_2.F... Compiling ccsdt_t3a_8_2_1.F... Compiling OFFSET_ccsdt_t3a_8_2_1.F... Compiling ccsdt_t3a_8_2_2.F... Compiling ccsdt_t3a_8_3.F... Compiling ccsdt_t3a_8_3_1.F... Compiling OFFSET_ccsdt_t3a_8_3_1.F... Compiling ccsdt_t3a_8_3_2.F... Compiling ccsdt_t3a_8_4.F... Compiling ccsdt_t3a_8_5.F... Compiling ccsdt_t3a_8_5_1.F... Compiling OFFSET_ccsdt_t3a_8_5_1.F... Compiling ccsdt_t3a_9.F... Compiling ccsdt_t3a_9_1.F... Compiling OFFSET_ccsdt_t3a_9_1.F... Compiling acolo.F... Compiling acolo_o.F... Compiling acolo_o_1p.F... Compiling acolo_o_2p.F... Compiling acolo_1p_2h.F... Compiling acolo_2h.F... Compiling acolo_1h.F... Compiling acolo_1p_1h.F... Compiling acolo_2p_1h.F... Compiling acolo_1p.F... Compiling acolo_1a_2h.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a ccsdt_e.o ccsdt_t1.o ccsdt_t2.o ccsdt_t3.o ccsdt_t1a.o ccsdt_t2a.o ccsdt_t3a.o ccsdt_t3_1.o ccsdt_t3_1_1.o OFFSET_ccsdt_t3_1_1.o ccsdt_t3_1_2.o ccsdt_t3_1_2_1.o OFFSET_ccsdt_t3_1_2_1.o ccsdt_t3_1_2_2.o ccsdt_t3_1_2_2_1.o OFFSET_ccsdt_t3_1_2_2_1.o ccsdt_t3_1_2_2_2.o ccsdt_t3_1_2_3.o ccsdt_t3_1_3.o ccsdt_t3_1_3_1.o OFFSET_ccsdt_t3_1_3_1.o ccsdt_t3_1_3_2.o ccsdt_t3_1_4.o ccsdt_t3_1_4_1.o OFFSET_ccsdt_t3_1_4_1.o ccsdt_t3_1_4_2.o ccsdt_t3_1_5.o ccsdt_t3_1_5_1.o OFFSET_ccsdt_t3_1_5_1.o ccsdt_t3_1_5_2.o ccsdt_t3_1_6.o ccsdt_t3_1_7.o ccsdt_t3_2.o ccsdt_t3_2_1.o OFFSET_ccsdt_t3_2_1.o ccsdt_t3_2_2.o ccsdt_t3_2_3.o ccsdt_t3_2_3_1.o OFFSET_ccsdt_t3_2_3_1.o ccsdt_t3_2_3_2.o ccsdt_t3_2_4.o ccsdt_t3_2_5.o ccsdt_t3_3.o ccsdt_t3_3_1.o OFFSET_ccsdt_t3_3_1.o ccsdt_t3_3_2.o ccsdt_t3_3_2_1.o OFFSET_ccsdt_t3_3_2_1.o ccsdt_t3_3_2_2.o ccsdt_t3_3_3.o ccsdt_t3_3_4.o ccsdt_t3_4.o ccsdt_t3_4_1.o OFFSET_ccsdt_t3_4_1.o ccsdt_t3_4_2.o ccsdt_t3_4_3.o ccsdt_t3_5.o ccsdt_t3_5_1.o OFFSET_ccsdt_t3_5_1.o ccsdt_t3_5_2.o ccsdt_t3_5_2_1.o OFFSET_ccsdt_t3_5_2_1.o ccsdt_t3_5_2_2.o ccsdt_t3_5_3.o ccsdt_t3_6.o ccsdt_t3_6_1.o OFFSET_ccsdt_t3_6_1.o ccsdt_t3_6_2.o ccsdt_t3_6_3.o ccsdt_t3_7.o ccsdt_t3_8.o ccsdt_t3_8_1.o OFFSET_ccsdt_t3_8_1.o ccsdt_t3_8_1_1.o OFFSET_ccsdt_t3_8_1_1.o ccsdt_t3_8_1_2.o ccsdt_t3_8_1_2_1.o OFFSET_ccsdt_t3_8_1_2_1.o ccsdt_t3_8_1_2_2.o ccsdt_t3_8_1_3.o ccsdt_t3_8_1_4.o ccsdt_t3_8_2.o ccsdt_t3_8_2_1.o OFFSET_ccsdt_t3_8_2_1.o ccsdt_t3_8_2_2.o ccsdt_t3_8_3.o ccsdt_t3_8_3_1.o OFFSET_ccsdt_t3_8_3_1.o ccsdt_t3_8_3_2.o ccsdt_t3_8_4.o ccsdt_t3_8_5.o ccsdt_t3_8_5_1.o OFFSET_ccsdt_t3_8_5_1.o ccsdt_t3_9.o ccsdt_t3_9_1.o OFFSET_ccsdt_t3_9_1.o ccsdt_t3a_1.o ccsdt_t3a_1_1.o OFFSET_ccsdt_t3a_1_1.o ccsdt_t3a_1_2.o ccsdt_t3a_1_2_1.o OFFSET_ccsdt_t3a_1_2_1.o ccsdt_t3a_1_2_2.o ccsdt_t3a_1_2_2_1.o OFFSET_ccsdt_t3a_1_2_2_1.o ccsdt_t3a_1_2_2_2.o ccsdt_t3a_1_2_3.o ccsdt_t3a_1_3.o ccsdt_t3a_1_3_1.o OFFSET_ccsdt_t3a_1_3_1.o ccsdt_t3a_1_3_2.o ccsdt_t3a_1_4.o ccsdt_t3a_1_4_1.o OFFSET_ccsdt_t3a_1_4_1.o ccsdt_t3a_1_4_2.o ccsdt_t3a_1_5.o ccsdt_t3a_1_5_1.o OFFSET_ccsdt_t3a_1_5_1.o ccsdt_t3a_1_5_2.o ccsdt_t3a_1_6.o ccsdt_t3a_1_7.o ccsdt_t3a_2.o ccsdt_t3a_2_1.o OFFSET_ccsdt_t3a_2_1.o ccsdt_t3a_2_2.o ccsdt_t3a_2_3.o ccsdt_t3a_2_3_1.o OFFSET_ccsdt_t3a_2_3_1.o ccsdt_t3a_2_3_2.o ccsdt_t3a_2_4.o ccsdt_t3a_2_5.o ccsdt_t3a_3.o ccsdt_t3a_3_1.o OFFSET_ccsdt_t3a_3_1.o ccsdt_t3a_3_2.o ccsdt_t3a_3_2_1.o OFFSET_ccsdt_t3a_3_2_1.o ccsdt_t3a_3_2_2.o ccsdt_t3a_3_3.o ccsdt_t3a_3_4.o ccsdt_t3a_4.o ccsdt_t3a_4_1.o OFFSET_ccsdt_t3a_4_1.o ccsdt_t3a_4_2.o ccsdt_t3a_4_3.o ccsdt_t3a_5.o ccsdt_t3a_5_1.o OFFSET_ccsdt_t3a_5_1.o ccsdt_t3a_5_2.o ccsdt_t3a_5_2_1.o OFFSET_ccsdt_t3a_5_2_1.o ccsdt_t3a_5_2_2.o ccsdt_t3a_5_3.o ccsdt_t3a_6.o ccsdt_t3a_6_1.o OFFSET_ccsdt_t3a_6_1.o ccsdt_t3a_6_2.o ccsdt_t3a_6_3.o ccsdt_t3a_7.o ccsdt_t3a_8.o ccsdt_t3a_8_1.o OFFSET_ccsdt_t3a_8_1.o ccsdt_t3a_8_1_1.o OFFSET_ccsdt_t3a_8_1_1.o ccsdt_t3a_8_1_2.o ccsdt_t3a_8_1_2_1.o OFFSET_ccsdt_t3a_8_1_2_1.o ccsdt_t3a_8_1_2_2.o ccsdt_t3a_8_1_3.o ccsdt_t3a_8_1_4.o ccsdt_t3a_8_2.o ccsdt_t3a_8_2_1.o OFFSET_ccsdt_t3a_8_2_1.o ccsdt_t3a_8_2_2.o ccsdt_t3a_8_3.o ccsdt_t3a_8_3_1.o OFFSET_ccsdt_t3a_8_3_1.o ccsdt_t3a_8_3_2.o ccsdt_t3a_8_4.o ccsdt_t3a_8_5.o ccsdt_t3a_8_5_1.o OFFSET_ccsdt_t3a_8_5_1.o ccsdt_t3a_9.o ccsdt_t3a_9_1.o OFFSET_ccsdt_t3a_9_1.o acolo.o acolo_o.o acolo_o_1p.o acolo_o_2p.o acolo_1p_2h.o acolo_2h.o acolo_1h.o acolo_1p_1h.o acolo_2p_1h.o acolo_1p.o acolo_1a_2h.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a Making all in ccsdt_lambda Compiling ccsdt_lambda3.F... Compiling ccsdt_density1.F... Compiling ccsdt_lambda1.F... Compiling ccsdt_lambda1_1.F... Compiling ccsdt_lambda1_2.F... Compiling ccsdt_lambda1_2_1.F... Compiling OFFSET_ccsdt_lambda1_2_1.F... Compiling ccsdt_lambda1_2_2.F... Compiling ccsdt_lambda1_2_2_1.F... Compiling OFFSET_ccsdt_lambda1_2_2_1.F... Compiling ccsdt_lambda1_2_2_2.F... Compiling ccsdt_lambda1_2_3.F... Compiling ccsdt_lambda1_2_4.F... Compiling ccsdt_lambda1_3.F... Compiling ccsdt_lambda1_3_1.F... Compiling OFFSET_ccsdt_lambda1_3_1.F... Compiling ccsdt_lambda1_3_2.F... Compiling ccsdt_lambda1_3_3.F... Compiling ccsdt_lambda1_3_3_1.F... Compiling OFFSET_ccsdt_lambda1_3_3_1.F... Compiling ccsdt_lambda1_4.F... Compiling ccsdt_lambda1_5.F... Compiling ccsdt_lambda1_5_1.F... Compiling OFFSET_ccsdt_lambda1_5_1.F... Compiling ccsdt_lambda1_5_2.F... Compiling ccsdt_lambda1_5_2_1.F... Compiling OFFSET_ccsdt_lambda1_5_2_1.F... Compiling ccsdt_lambda1_5_2_2.F... Compiling ccsdt_lambda1_5_2_2_1.F... Compiling OFFSET_ccsdt_lambda1_5_2_2_1.F... Compiling ccsdt_lambda1_5_2_2_2.F... Compiling ccsdt_lambda1_5_2_3.F... Compiling ccsdt_lambda1_5_2_4.F... Compiling ccsdt_lambda1_5_3.F... Compiling ccsdt_lambda1_5_3_1.F... Compiling OFFSET_ccsdt_lambda1_5_3_1.F... Compiling ccsdt_lambda1_5_3_2.F... Compiling ccsdt_lambda1_5_4.F... Compiling ccsdt_lambda1_5_5.F... Compiling ccsdt_lambda1_5_5_1.F... Compiling OFFSET_ccsdt_lambda1_5_5_1.F... Compiling ccsdt_lambda1_5_5_2.F... Compiling ccsdt_lambda1_5_6.F... Compiling ccsdt_lambda1_5_6_1.F... Compiling OFFSET_ccsdt_lambda1_5_6_1.F... Compiling ccsdt_lambda1_5_6_2.F... Compiling ccsdt_lambda1_5_7.F... Compiling ccsdt_lambda1_5_8.F... Compiling ccsdt_lambda1_6.F... Compiling ccsdt_lambda1_6_1.F... Compiling OFFSET_ccsdt_lambda1_6_1.F... Compiling ccsdt_lambda1_6_2.F... Compiling ccsdt_lambda1_6_2_1.F... Compiling OFFSET_ccsdt_lambda1_6_2_1.F... Compiling ccsdt_lambda1_6_2_2.F... Compiling ccsdt_lambda1_6_2_2_1.F... Compiling OFFSET_ccsdt_lambda1_6_2_2_1.F... Compiling ccsdt_lambda1_6_2_2_2.F... Compiling ccsdt_lambda1_6_2_3.F... Compiling ccsdt_lambda1_6_3.F... Compiling ccsdt_lambda1_6_3_1.F... Compiling OFFSET_ccsdt_lambda1_6_3_1.F... Compiling ccsdt_lambda1_6_3_2.F... Compiling ccsdt_lambda1_6_4.F... Compiling ccsdt_lambda1_6_4_1.F... Compiling OFFSET_ccsdt_lambda1_6_4_1.F... Compiling ccsdt_lambda1_6_4_2.F... Compiling ccsdt_lambda1_6_5.F... Compiling ccsdt_lambda1_6_5_1.F... Compiling OFFSET_ccsdt_lambda1_6_5_1.F... Compiling ccsdt_lambda1_6_5_2.F... Compiling ccsdt_lambda1_6_6.F... Compiling ccsdt_lambda1_6_7.F... Compiling ccsdt_lambda1_7.F... Compiling ccsdt_lambda1_7_1.F... Compiling OFFSET_ccsdt_lambda1_7_1.F... Compiling ccsdt_lambda1_7_2.F... Compiling ccsdt_lambda1_8.F... Compiling ccsdt_lambda1_8_1.F... Compiling OFFSET_ccsdt_lambda1_8_1.F... Compiling ccsdt_lambda1_8_2.F... Compiling ccsdt_lambda1_8_2_1.F... Compiling OFFSET_ccsdt_lambda1_8_2_1.F... Compiling ccsdt_lambda1_8_2_2.F... Compiling ccsdt_lambda1_8_2_2_1.F... Compiling OFFSET_ccsdt_lambda1_8_2_2_1.F... Compiling ccsdt_lambda1_8_2_2_2.F... Compiling ccsdt_lambda1_8_2_2_2_1.F... Compiling OFFSET_ccsdt_lambda1_8_2_2_2_1.F... Compiling ccsdt_lambda1_8_2_2_2_2.F... Compiling ccsdt_lambda1_8_2_2_3.F... Compiling ccsdt_lambda1_8_2_3.F... Compiling ccsdt_lambda1_8_2_3_1.F... Compiling OFFSET_ccsdt_lambda1_8_2_3_1.F... Compiling ccsdt_lambda1_8_2_3_2.F... Compiling ccsdt_lambda1_8_2_4.F... Compiling ccsdt_lambda1_8_2_5.F... Compiling ccsdt_lambda1_8_2_5_1.F... Compiling OFFSET_ccsdt_lambda1_8_2_5_1.F... Compiling ccsdt_lambda1_8_3.F... Compiling ccsdt_lambda1_8_3_1.F... Compiling OFFSET_ccsdt_lambda1_8_3_1.F... Compiling ccsdt_lambda1_8_3_2.F... Compiling ccsdt_lambda1_8_4.F... Compiling ccsdt_lambda1_8_4_1.F... Compiling OFFSET_ccsdt_lambda1_8_4_1.F... Compiling ccsdt_lambda1_8_4_2.F... Compiling ccsdt_lambda1_8_4_2_1.F... Compiling OFFSET_ccsdt_lambda1_8_4_2_1.F... Compiling ccsdt_lambda1_8_5.F... Compiling ccsdt_lambda1_8_5_1.F... Compiling OFFSET_ccsdt_lambda1_8_5_1.F... Compiling ccsdt_lambda1_8_5_2.F... Compiling ccsdt_lambda1_8_5_2_1.F... Compiling OFFSET_ccsdt_lambda1_8_5_2_1.F... Compiling ccsdt_lambda1_8_6.F... Compiling ccsdt_lambda1_8_6_1.F... Compiling OFFSET_ccsdt_lambda1_8_6_1.F... Compiling ccsdt_lambda1_8_6_2.F... Compiling ccsdt_lambda1_8_6_2_1.F... Compiling OFFSET_ccsdt_lambda1_8_6_2_1.F... Compiling ccsdt_lambda1_8_6_2_2.F... Compiling ccsdt_lambda1_8_6_3.F... Compiling ccsdt_lambda1_8_7.F... Compiling ccsdt_lambda1_8_7_1.F... Compiling OFFSET_ccsdt_lambda1_8_7_1.F... Compiling ccsdt_lambda1_8_7_2.F... Compiling ccsdt_lambda1_8_7_3.F... Compiling ccsdt_lambda1_8_8.F... Compiling ccsdt_lambda1_8_9.F... Compiling ccsdt_lambda1_8_9_1.F... Compiling OFFSET_ccsdt_lambda1_8_9_1.F... Compiling ccsdt_lambda1_8_9_2.F... Compiling ccsdt_lambda1_8_10.F... Compiling ccsdt_lambda1_8_10_1.F... Compiling OFFSET_ccsdt_lambda1_8_10_1.F... Compiling ccsdt_lambda1_8_10_2.F... Compiling ccsdt_lambda1_8_11.F... Compiling ccsdt_lambda1_8_12.F... Compiling ccsdt_lambda1_8_12_1.F... Compiling OFFSET_ccsdt_lambda1_8_12_1.F... Compiling ccsdt_lambda1_8_12_2.F... Compiling ccsdt_lambda1_8_12_3.F... Compiling ccsdt_lambda1_8_13.F... Compiling ccsdt_lambda1_8_13_1.F... Compiling OFFSET_ccsdt_lambda1_8_13_1.F... Compiling ccsdt_lambda1_8_13_2.F... Compiling ccsdt_lambda1_8_13_3.F... Compiling ccsdt_lambda1_8_14.F... Compiling ccsdt_lambda1_8_14_1.F... Compiling OFFSET_ccsdt_lambda1_8_14_1.F... Compiling ccsdt_lambda1_8_14_2.F... Compiling ccsdt_lambda1_9.F... Compiling ccsdt_lambda1_9_1.F... Compiling OFFSET_ccsdt_lambda1_9_1.F... Compiling ccsdt_lambda1_9_2.F... Compiling ccsdt_lambda1_9_3.F... Compiling ccsdt_lambda1_9_4.F... Compiling ccsdt_lambda1_9_4_1.F... Compiling OFFSET_ccsdt_lambda1_9_4_1.F... Compiling ccsdt_lambda1_9_4_2.F... Compiling ccsdt_lambda1_9_4_3.F... Compiling ccsdt_lambda1_9_5.F... Compiling ccsdt_lambda1_9_5_1.F... Compiling OFFSET_ccsdt_lambda1_9_5_1.F... Compiling ccsdt_lambda1_9_5_2.F... Compiling ccsdt_lambda1_9_5_2_1.F... Compiling OFFSET_ccsdt_lambda1_9_5_2_1.F... Compiling ccsdt_lambda1_9_5_2_2.F... Compiling ccsdt_lambda1_9_6.F... Compiling ccsdt_lambda1_9_6_1.F... Compiling OFFSET_ccsdt_lambda1_9_6_1.F... Compiling ccsdt_lambda1_10.F... Compiling ccsdt_lambda1_10_1.F... Compiling OFFSET_ccsdt_lambda1_10_1.F... Compiling ccsdt_lambda1_10_2.F... Compiling ccsdt_lambda1_10_3.F... Compiling ccsdt_lambda1_11.F... Compiling ccsdt_lambda1_11_1.F... Compiling OFFSET_ccsdt_lambda1_11_1.F... Compiling ccsdt_lambda1_11_2.F... Compiling ccsdt_lambda1_11_3.F... Compiling ccsdt_lambda1_12.F... Compiling ccsdt_lambda1_12_1.F... Compiling OFFSET_ccsdt_lambda1_12_1.F... Compiling ccsdt_lambda1_12_2.F... Compiling ccsdt_lambda1_12_3.F... Compiling ccsdt_lambda1_13.F... Compiling ccsdt_lambda1_13_1.F... Compiling OFFSET_ccsdt_lambda1_13_1.F... Compiling ccsdt_lambda1_13_2.F... Compiling ccsdt_lambda1_14.F... Compiling ccsdt_lambda1_14_1.F... Compiling OFFSET_ccsdt_lambda1_14_1.F... Compiling ccsdt_lambda1_14_2.F... Compiling ccsdt_lambda1_14_3.F... Compiling ccsdt_lambda1_14_3_1.F... Compiling OFFSET_ccsdt_lambda1_14_3_1.F... Compiling ccsdt_lambda1_14_3_2.F... Compiling ccsdt_lambda1_14_3_3.F... Compiling ccsdt_lambda1_14_3_3_1.F... Compiling OFFSET_ccsdt_lambda1_14_3_3_1.F... Compiling ccsdt_lambda1_14_3_3_2.F... Compiling ccsdt_lambda1_14_4.F... Compiling ccsdt_lambda1_14_4_1.F... Compiling OFFSET_ccsdt_lambda1_14_4_1.F... Compiling ccsdt_lambda1_14_5.F... Compiling ccsdt_lambda1_14_5_1.F... Compiling OFFSET_ccsdt_lambda1_14_5_1.F... Compiling ccsdt_lambda1_14_5_2.F... Compiling ccsdt_lambda1_14_6.F... Compiling ccsdt_lambda1_14_6_1.F... Compiling OFFSET_ccsdt_lambda1_14_6_1.F... Compiling ccsdt_lambda1_14_7.F... Compiling ccsdt_lambda1_14_7_1.F... Compiling OFFSET_ccsdt_lambda1_14_7_1.F... Compiling ccsdt_lambda1_14_8.F... Compiling ccsdt_lambda1_14_8_1.F... Compiling OFFSET_ccsdt_lambda1_14_8_1.F... Compiling ccsdt_lambda1_14_8_1_1.F... Compiling OFFSET_ccsdt_lambda1_14_8_1_1.F... Compiling ccsdt_lambda1_14_8_1_2.F... Compiling ccsdt_lambda1_14_9.F... Compiling ccsdt_lambda1_14_9_1.F... Compiling OFFSET_ccsdt_lambda1_14_9_1.F... Compiling ccsdt_lambda1_14_9_1_1.F... Compiling OFFSET_ccsdt_lambda1_14_9_1_1.F... Compiling ccsdt_lambda1_15.F... Compiling ccsdt_lambda1_15_1.F... Compiling OFFSET_ccsdt_lambda1_15_1.F... Compiling ccsdt_lambda1_15_2.F... Compiling ccsdt_lambda1_15_3.F... Compiling ccsdt_lambda1_15_3_1.F... Compiling OFFSET_ccsdt_lambda1_15_3_1.F... Compiling ccsdt_lambda1_15_4.F... Compiling ccsdt_lambda1_15_4_1.F... Compiling OFFSET_ccsdt_lambda1_15_4_1.F... Compiling ccsdt_lambda1_16.F... Compiling ccsdt_lambda1_16_1.F... Compiling OFFSET_ccsdt_lambda1_16_1.F... Compiling ccsdt_lambda1_16_2.F... Compiling ccsdt_lambda1_16_3.F... 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Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a ccsdt_lambda3.o ccsdt_density1.o ccsdt_lambda1.o ccsdt_lambda1_1.o ccsdt_lambda1_2.o ccsdt_lambda1_2_1.o OFFSET_ccsdt_lambda1_2_1.o ccsdt_lambda1_2_2.o ccsdt_lambda1_2_2_1.o OFFSET_ccsdt_lambda1_2_2_1.o ccsdt_lambda1_2_2_2.o ccsdt_lambda1_2_3.o ccsdt_lambda1_2_4.o ccsdt_lambda1_3.o ccsdt_lambda1_3_1.o OFFSET_ccsdt_lambda1_3_1.o ccsdt_lambda1_3_2.o ccsdt_lambda1_3_3.o ccsdt_lambda1_3_3_1.o OFFSET_ccsdt_lambda1_3_3_1.o ccsdt_lambda1_4.o ccsdt_lambda1_5.o ccsdt_lambda1_5_1.o OFFSET_ccsdt_lambda1_5_1.o ccsdt_lambda1_5_2.o ccsdt_lambda1_5_2_1.o OFFSET_ccsdt_lambda1_5_2_1.o ccsdt_lambda1_5_2_2.o ccsdt_lambda1_5_2_2_1.o OFFSET_ccsdt_lambda1_5_2_2_1.o ccsdt_lambda1_5_2_2_2.o ccsdt_lambda1_5_2_3.o ccsdt_lambda1_5_2_4.o ccsdt_lambda1_5_3.o ccsdt_lambda1_5_3_1.o OFFSET_ccsdt_lambda1_5_3_1.o ccsdt_lambda1_5_3_2.o ccsdt_lambda1_5_4.o ccsdt_lambda1_5_5.o ccsdt_lambda1_5_5_1.o OFFSET_ccsdt_lambda1_5_5_1.o ccsdt_lambda1_5_5_2.o ccsdt_lambda1_5_6.o ccsdt_lambda1_5_6_1.o OFFSET_ccsdt_lambda1_5_6_1.o ccsdt_lambda1_5_6_2.o ccsdt_lambda1_5_7.o ccsdt_lambda1_5_8.o ccsdt_lambda1_6.o ccsdt_lambda1_6_1.o OFFSET_ccsdt_lambda1_6_1.o ccsdt_lambda1_6_2.o ccsdt_lambda1_6_2_1.o OFFSET_ccsdt_lambda1_6_2_1.o ccsdt_lambda1_6_2_2.o ccsdt_lambda1_6_2_2_1.o OFFSET_ccsdt_lambda1_6_2_2_1.o ccsdt_lambda1_6_2_2_2.o ccsdt_lambda1_6_2_3.o ccsdt_lambda1_6_3.o ccsdt_lambda1_6_3_1.o OFFSET_ccsdt_lambda1_6_3_1.o ccsdt_lambda1_6_3_2.o ccsdt_lambda1_6_4.o ccsdt_lambda1_6_4_1.o OFFSET_ccsdt_lambda1_6_4_1.o ccsdt_lambda1_6_4_2.o ccsdt_lambda1_6_5.o ccsdt_lambda1_6_5_1.o OFFSET_ccsdt_lambda1_6_5_1.o ccsdt_lambda1_6_5_2.o ccsdt_lambda1_6_6.o ccsdt_lambda1_6_7.o ccsdt_lambda1_7.o ccsdt_lambda1_7_1.o OFFSET_ccsdt_lambda1_7_1.o ccsdt_lambda1_7_2.o ccsdt_lambda1_8.o ccsdt_lambda1_8_1.o OFFSET_ccsdt_lambda1_8_1.o ccsdt_lambda1_8_2.o ccsdt_lambda1_8_2_1.o OFFSET_ccsdt_lambda1_8_2_1.o ccsdt_lambda1_8_2_2.o ccsdt_lambda1_8_2_2_1.o OFFSET_ccsdt_lambda1_8_2_2_1.o ccsdt_lambda1_8_2_2_2.o ccsdt_lambda1_8_2_2_2_1.o OFFSET_ccsdt_lambda1_8_2_2_2_1.o ccsdt_lambda1_8_2_2_2_2.o ccsdt_lambda1_8_2_2_3.o ccsdt_lambda1_8_2_3.o ccsdt_lambda1_8_2_3_1.o OFFSET_ccsdt_lambda1_8_2_3_1.o ccsdt_lambda1_8_2_3_2.o ccsdt_lambda1_8_2_4.o ccsdt_lambda1_8_2_5.o ccsdt_lambda1_8_2_5_1.o OFFSET_ccsdt_lambda1_8_2_5_1.o ccsdt_lambda1_8_3.o ccsdt_lambda1_8_3_1.o OFFSET_ccsdt_lambda1_8_3_1.o ccsdt_lambda1_8_3_2.o ccsdt_lambda1_8_4.o ccsdt_lambda1_8_4_1.o OFFSET_ccsdt_lambda1_8_4_1.o ccsdt_lambda1_8_4_2.o ccsdt_lambda1_8_4_2_1.o OFFSET_ccsdt_lambda1_8_4_2_1.o ccsdt_lambda1_8_5.o ccsdt_lambda1_8_5_1.o OFFSET_ccsdt_lambda1_8_5_1.o ccsdt_lambda1_8_5_2.o ccsdt_lambda1_8_5_2_1.o OFFSET_ccsdt_lambda1_8_5_2_1.o ccsdt_lambda1_8_6.o ccsdt_lambda1_8_6_1.o OFFSET_ccsdt_lambda1_8_6_1.o ccsdt_lambda1_8_6_2.o ccsdt_lambda1_8_6_2_1.o OFFSET_ccsdt_lambda1_8_6_2_1.o ccsdt_lambda1_8_6_2_2.o ccsdt_lambda1_8_6_3.o ccsdt_lambda1_8_7.o ccsdt_lambda1_8_7_1.o OFFSET_ccsdt_lambda1_8_7_1.o ccsdt_lambda1_8_7_2.o ccsdt_lambda1_8_7_3.o ccsdt_lambda1_8_8.o ccsdt_lambda1_8_9.o ccsdt_lambda1_8_9_1.o OFFSET_ccsdt_lambda1_8_9_1.o ccsdt_lambda1_8_9_2.o ccsdt_lambda1_8_10.o ccsdt_lambda1_8_10_1.o OFFSET_ccsdt_lambda1_8_10_1.o ccsdt_lambda1_8_10_2.o ccsdt_lambda1_8_11.o ccsdt_lambda1_8_12.o ccsdt_lambda1_8_12_1.o OFFSET_ccsdt_lambda1_8_12_1.o ccsdt_lambda1_8_12_2.o ccsdt_lambda1_8_12_3.o ccsdt_lambda1_8_13.o ccsdt_lambda1_8_13_1.o OFFSET_ccsdt_lambda1_8_13_1.o ccsdt_lambda1_8_13_2.o ccsdt_lambda1_8_13_3.o ccsdt_lambda1_8_14.o ccsdt_lambda1_8_14_1.o OFFSET_ccsdt_lambda1_8_14_1.o ccsdt_lambda1_8_14_2.o ccsdt_lambda1_9.o ccsdt_lambda1_9_1.o OFFSET_ccsdt_lambda1_9_1.o ccsdt_lambda1_9_2.o ccsdt_lambda1_9_3.o ccsdt_lambda1_9_4.o ccsdt_lambda1_9_4_1.o OFFSET_ccsdt_lambda1_9_4_1.o ccsdt_lambda1_9_4_2.o ccsdt_lambda1_9_4_3.o ccsdt_lambda1_9_5.o ccsdt_lambda1_9_5_1.o OFFSET_ccsdt_lambda1_9_5_1.o ccsdt_lambda1_9_5_2.o ccsdt_lambda1_9_5_2_1.o OFFSET_ccsdt_lambda1_9_5_2_1.o ccsdt_lambda1_9_5_2_2.o ccsdt_lambda1_9_6.o ccsdt_lambda1_9_6_1.o OFFSET_ccsdt_lambda1_9_6_1.o ccsdt_lambda1_10.o ccsdt_lambda1_10_1.o OFFSET_ccsdt_lambda1_10_1.o ccsdt_lambda1_10_2.o ccsdt_lambda1_10_3.o ccsdt_lambda1_11.o ccsdt_lambda1_11_1.o OFFSET_ccsdt_lambda1_11_1.o ccsdt_lambda1_11_2.o ccsdt_lambda1_11_3.o ccsdt_lambda1_12.o ccsdt_lambda1_12_1.o OFFSET_ccsdt_lambda1_12_1.o ccsdt_lambda1_12_2.o ccsdt_lambda1_12_3.o ccsdt_lambda1_13.o ccsdt_lambda1_13_1.o OFFSET_ccsdt_lambda1_13_1.o ccsdt_lambda1_13_2.o ccsdt_lambda1_14.o ccsdt_lambda1_14_1.o OFFSET_ccsdt_lambda1_14_1.o ccsdt_lambda1_14_2.o ccsdt_lambda1_14_3.o ccsdt_lambda1_14_3_1.o OFFSET_ccsdt_lambda1_14_3_1.o ccsdt_lambda1_14_3_2.o ccsdt_lambda1_14_3_3.o ccsdt_lambda1_14_3_3_1.o OFFSET_ccsdt_lambda1_14_3_3_1.o ccsdt_lambda1_14_3_3_2.o ccsdt_lambda1_14_4.o ccsdt_lambda1_14_4_1.o OFFSET_ccsdt_lambda1_14_4_1.o ccsdt_lambda1_14_5.o ccsdt_lambda1_14_5_1.o OFFSET_ccsdt_lambda1_14_5_1.o ccsdt_lambda1_14_5_2.o ccsdt_lambda1_14_6.o ccsdt_lambda1_14_6_1.o OFFSET_ccsdt_lambda1_14_6_1.o ccsdt_lambda1_14_7.o ccsdt_lambda1_14_7_1.o OFFSET_ccsdt_lambda1_14_7_1.o ccsdt_lambda1_14_8.o ccsdt_lambda1_14_8_1.o OFFSET_ccsdt_lambda1_14_8_1.o ccsdt_lambda1_14_8_1_1.o OFFSET_ccsdt_lambda1_14_8_1_1.o ccsdt_lambda1_14_8_1_2.o ccsdt_lambda1_14_9.o ccsdt_lambda1_14_9_1.o OFFSET_ccsdt_lambda1_14_9_1.o ccsdt_lambda1_14_9_1_1.o OFFSET_ccsdt_lambda1_14_9_1_1.o ccsdt_lambda1_15.o ccsdt_lambda1_15_1.o OFFSET_ccsdt_lambda1_15_1.o ccsdt_lambda1_15_2.o ccsdt_lambda1_15_3.o ccsdt_lambda1_15_3_1.o OFFSET_ccsdt_lambda1_15_3_1.o ccsdt_lambda1_15_4.o ccsdt_lambda1_15_4_1.o OFFSET_ccsdt_lambda1_15_4_1.o ccsdt_lambda1_16.o ccsdt_lambda1_16_1.o OFFSET_ccsdt_lambda1_16_1.o ccsdt_lambda1_16_2.o ccsdt_lambda1_16_3.o ccsdt_lambda1_16_3_1.o OFFSET_ccsdt_lambda1_16_3_1.o ccsdt_lambda1_16_3_2.o ccsdt_lambda1_16_4.o ccsdt_lambda1_16_4_1.o OFFSET_ccsdt_lambda1_16_4_1.o ccsdt_lambda1_17.o ccsdt_lambda1_17_1.o OFFSET_ccsdt_lambda1_17_1.o ccsdt_lambda1_18.o ccsdt_lambda1_18_1.o OFFSET_ccsdt_lambda1_18_1.o ccsdt_lambda1_18_1_1.o OFFSET_ccsdt_lambda1_18_1_1.o ccsdt_lambda1_18_1_2.o ccsdt_lambda1_18_1_3.o ccsdt_lambda1_18_1_4.o ccsdt_lambda1_18_1_4_1.o OFFSET_ccsdt_lambda1_18_1_4_1.o ccsdt_lambda1_18_1_4_2.o ccsdt_lambda1_18_2.o ccsdt_lambda1_18_2_1.o OFFSET_ccsdt_lambda1_18_2_1.o ccsdt_lambda1_18_2_2.o ccsdt_lambda1_18_3.o ccsdt_lambda1_18_3_1.o OFFSET_ccsdt_lambda1_18_3_1.o ccsdt_lambda1_18_3_2.o ccsdt_lambda1_18_4.o ccsdt_lambda1_18_5.o ccsdt_lambda1_18_5_1.o OFFSET_ccsdt_lambda1_18_5_1.o ccsdt_lambda1_18_6.o ccsdt_lambda1_18_6_1.o OFFSET_ccsdt_lambda1_18_6_1.o ccsdt_lambda1_18_6_1_1.o OFFSET_ccsdt_lambda1_18_6_1_1.o ccsdt_lambda1_19.o ccsdt_lambda1_19_1.o OFFSET_ccsdt_lambda1_19_1.o ccsdt_lambda1_20.o ccsdt_lambda1_20_1.o OFFSET_ccsdt_lambda1_20_1.o ccsdt_lambda1_20_1_1.o OFFSET_ccsdt_lambda1_20_1_1.o ccsdt_lambda1_21.o ccsdt_lambda1_21_1.o OFFSET_ccsdt_lambda1_21_1.o ccsdt_lambda1_21_1_1.o OFFSET_ccsdt_lambda1_21_1_1.o ccsdt_lambda1_21_1_1_1.o OFFSET_ccsdt_lambda1_21_1_1_1.o ccsdt_lambda1_21_1_1_2.o ccsdt_lambda1_21_2.o ccsdt_lambda1_21_2_1.o OFFSET_ccsdt_lambda1_21_2_1.o ccsdt_lambda1_21_2_1_1.o OFFSET_ccsdt_lambda1_21_2_1_1.o ccsdt_lambda2.o ccsdt_lambda2_1.o ccsdt_lambda2_2.o ccsdt_lambda2_2_1.o OFFSET_ccsdt_lambda2_2_1.o ccsdt_lambda2_2_2.o ccsdt_lambda2_3.o ccsdt_lambda2_3_1.o OFFSET_ccsdt_lambda2_3_1.o ccsdt_lambda2_3_2.o ccsdt_lambda2_4.o ccsdt_lambda2_5.o ccsdt_lambda2_5_1.o OFFSET_ccsdt_lambda2_5_1.o ccsdt_lambda2_5_2.o ccsdt_lambda2_5_2_1.o OFFSET_ccsdt_lambda2_5_2_1.o ccsdt_lambda2_5_2_2.o ccsdt_lambda2_5_3.o ccsdt_lambda2_5_4.o ccsdt_lambda2_6.o ccsdt_lambda2_6_1.o OFFSET_ccsdt_lambda2_6_1.o ccsdt_lambda2_6_2.o ccsdt_lambda2_6_3.o ccsdt_lambda2_6_4.o ccsdt_lambda2_6_4_1.o OFFSET_ccsdt_lambda2_6_4_1.o ccsdt_lambda2_7.o ccsdt_lambda2_7_1.o OFFSET_ccsdt_lambda2_7_1.o ccsdt_lambda2_7_2.o ccsdt_lambda2_7_2_1.o OFFSET_ccsdt_lambda2_7_2_1.o ccsdt_lambda2_7_2_2.o ccsdt_lambda2_7_3.o ccsdt_lambda2_8.o ccsdt_lambda2_8_1.o OFFSET_ccsdt_lambda2_8_1.o ccsdt_lambda2_8_2.o ccsdt_lambda2_8_3.o ccsdt_lambda2_9.o ccsdt_lambda2_10.o ccsdt_lambda2_10_1.o OFFSET_ccsdt_lambda2_10_1.o ccsdt_lambda2_10_2.o ccsdt_lambda2_10_2_1.o OFFSET_ccsdt_lambda2_10_2_1.o ccsdt_lambda2_10_2_2.o ccsdt_lambda2_10_2_2_1.o OFFSET_ccsdt_lambda2_10_2_2_1.o ccsdt_lambda2_10_2_2_2.o ccsdt_lambda2_10_2_3.o ccsdt_lambda2_10_2_4.o ccsdt_lambda2_10_3.o ccsdt_lambda2_10_3_1.o OFFSET_ccsdt_lambda2_10_3_1.o ccsdt_lambda2_10_3_2.o ccsdt_lambda2_10_3_3.o ccsdt_lambda2_10_4.o ccsdt_lambda2_10_5.o ccsdt_lambda2_10_5_1.o OFFSET_ccsdt_lambda2_10_5_1.o ccsdt_lambda2_10_5_2.o ccsdt_lambda2_10_6.o ccsdt_lambda2_10_7.o ccsdt_lambda2_10_8.o ccsdt_lambda2_11.o ccsdt_lambda2_11_1.o OFFSET_ccsdt_lambda2_11_1.o ccsdt_lambda2_11_2.o ccsdt_lambda2_11_2_1.o OFFSET_ccsdt_lambda2_11_2_1.o ccsdt_lambda2_11_2_2.o ccsdt_lambda2_11_2_2_1.o OFFSET_ccsdt_lambda2_11_2_2_1.o ccsdt_lambda2_11_2_2_2.o ccsdt_lambda2_11_2_3.o ccsdt_lambda2_11_3.o ccsdt_lambda2_11_3_1.o OFFSET_ccsdt_lambda2_11_3_1.o ccsdt_lambda2_11_3_2.o ccsdt_lambda2_11_4.o ccsdt_lambda2_11_4_1.o OFFSET_ccsdt_lambda2_11_4_1.o ccsdt_lambda2_11_4_2.o ccsdt_lambda2_11_5.o ccsdt_lambda2_11_5_1.o OFFSET_ccsdt_lambda2_11_5_1.o ccsdt_lambda2_11_5_2.o ccsdt_lambda2_11_6.o ccsdt_lambda2_11_7.o ccsdt_lambda2_12.o ccsdt_lambda2_12_1.o OFFSET_ccsdt_lambda2_12_1.o ccsdt_lambda2_12_2.o ccsdt_lambda2_12_3.o ccsdt_lambda2_12_3_1.o OFFSET_ccsdt_lambda2_12_3_1.o ccsdt_lambda2_12_3_2.o ccsdt_lambda2_12_4.o ccsdt_lambda2_12_5.o ccsdt_lambda2_12_6.o ccsdt_lambda2_12_6_1.o OFFSET_ccsdt_lambda2_12_6_1.o ccsdt_lambda2_12_7.o ccsdt_lambda2_12_7_1.o OFFSET_ccsdt_lambda2_12_7_1.o ccsdt_lambda2_13.o ccsdt_lambda2_13_1.o OFFSET_ccsdt_lambda2_13_1.o ccsdt_lambda2_13_2.o ccsdt_lambda2_13_3.o ccsdt_lambda2_14.o ccsdt_lambda2_14_1.o OFFSET_ccsdt_lambda2_14_1.o ccsdt_lambda2_14_2.o ccsdt_lambda2_15.o ccsdt_lambda2_15_1.o OFFSET_ccsdt_lambda2_15_1.o ccsdt_lambda2_15_2.o ccsdt_lambda2_16.o ccsdt_lambda2_16_1.o OFFSET_ccsdt_lambda2_16_1.o ccsdt_lambda2_16_2.o ccsdt_lambda2_17.o ccsdt_lambda2_17_1.o OFFSET_ccsdt_lambda2_17_1.o ccsdt_lambda2_18.o ccsdt_lambda2_18_1.o OFFSET_ccsdt_lambda2_18_1.o ccsdt_lambda2_18_2.o ccsdt_lambda2_19.o ccsdt_lambda2_19_1.o OFFSET_ccsdt_lambda2_19_1.o ccsdt_lambda2_19_2.o ccsdt_lambda2_19_3.o ccsdt_lambda2_19_3_1.o OFFSET_ccsdt_lambda2_19_3_1.o ccsdt_lambda2_19_4.o ccsdt_lambda2_19_4_1.o OFFSET_ccsdt_lambda2_19_4_1.o ccsdt_lambda2_20.o ccsdt_lambda2_20_1.o OFFSET_ccsdt_lambda2_20_1.o ccsdt_lambda2_21.o ccsdt_lambda2_21_1.o OFFSET_ccsdt_lambda2_21_1.o ccsdt_lambda2_22.o ccsdt_lambda2_22_1.o OFFSET_ccsdt_lambda2_22_1.o ccsdt_lambda2_23.o ccsdt_lambda2_23_1.o OFFSET_ccsdt_lambda2_23_1.o ccsdt_lambda2_23_2.o ccsdt_lambda2_23_2_1.o OFFSET_ccsdt_lambda2_23_2_1.o ccsdt_lambda2_23_2_2.o ccsdt_lambda2_23_3.o ccsdt_lambda2_23_3_1.o OFFSET_ccsdt_lambda2_23_3_1.o ccsdt_lambda2_24.o ccsdt_lambda2_24_1.o OFFSET_ccsdt_lambda2_24_1.o ccsdt_lambda2_24_1_1.o OFFSET_ccsdt_lambda2_24_1_1.o ccsdt_lambda2_25.o ccsdt_lambda2_25_1.o OFFSET_ccsdt_lambda2_25_1.o ccsdt_lambda2_25_1_1.o OFFSET_ccsdt_lambda2_25_1_1.o ccsdt_lambda2_26.o ccsdt_lambda2_26_1.o OFFSET_ccsdt_lambda2_26_1.o ccsdt_lambda2_26_1_1.o OFFSET_ccsdt_lambda2_26_1_1.o ccsdt_lambda2_26_2.o ccsdt_lambda2_26_2_1.o OFFSET_ccsdt_lambda2_26_2_1.o ccsdt_lambda2_26_2_1_1.o OFFSET_ccsdt_lambda2_26_2_1_1.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a Making all in eomccsdt Compiling eomccsdt_x1.F... Compiling eomccsdt_x2.F... Compiling eomccsdt_y3.F... Compiling eomccsdt_density1.F... Compiling eomccsdt_denominator.F... Compiling eomccsdt_x1a.F... Compiling eomccsdt_x2a.F... Compiling eomccsdt_density1_1_1.F... Compiling eomccsdt_density1_1_2.F... Compiling eomccsdt_density1_1_3.F... Compiling eomccsdt_density1_1.F... Compiling eomccsdt_density1_2_1.F... Compiling eomccsdt_density1_2_2_1.F... Compiling eomccsdt_density1_2_2.F... Compiling eomccsdt_density1_2.F... Compiling eomccsdt_density1_3_1.F... Compiling eomccsdt_density1_3_2.F... Compiling eomccsdt_density1_3_3.F... Compiling eomccsdt_density1_3_4_1.F... Compiling eomccsdt_density1_3_4_2.F... Compiling eomccsdt_density1_3_4_3.F... Compiling eomccsdt_density1_3_4.F... Compiling eomccsdt_density1_3_5_1.F... Compiling eomccsdt_density1_3_5_2.F... Compiling eomccsdt_density1_3_5.F... Compiling eomccsdt_density1_3_6_1.F... Compiling eomccsdt_density1_3_6.F... Compiling eomccsdt_density1_3.F... Compiling eomccsdt_density1_4_1.F... Compiling eomccsdt_density1_4_2_1.F... Compiling eomccsdt_density1_4_2.F... Compiling eomccsdt_density1_4.F... Compiling eomccsdt_density1_5_10_1.F... Compiling eomccsdt_density1_5_10_2_1.F... Compiling eomccsdt_density1_5_10_2_2_1.F... Compiling eomccsdt_density1_5_10_2_2_2.F... Compiling eomccsdt_density1_5_10_2_2.F... Compiling eomccsdt_density1_5_10_2.F... Compiling eomccsdt_density1_5_10_3_1.F... Compiling eomccsdt_density1_5_10_3.F... Compiling eomccsdt_density1_5_10.F... Compiling eomccsdt_density1_5_11_1.F... Compiling eomccsdt_density1_5_11.F... Compiling eomccsdt_density1_5_12_1.F... Compiling eomccsdt_density1_5_12.F... Compiling eomccsdt_density1_5_13_1_1.F... Compiling eomccsdt_density1_5_13_1.F... Compiling eomccsdt_density1_5_13.F... Compiling eomccsdt_density1_5_1.F... Compiling eomccsdt_density1_5_2.F... Compiling eomccsdt_density1_5_3_1.F... Compiling eomccsdt_density1_5_3_2.F... Compiling eomccsdt_density1_5_3_3.F... Compiling eomccsdt_density1_5_3_4_1.F... Compiling eomccsdt_density1_5_3_4_2.F... Compiling eomccsdt_density1_5_3_4_3.F... Compiling eomccsdt_density1_5_3_4.F... Compiling eomccsdt_density1_5_3_5_1.F... Compiling eomccsdt_density1_5_3_5_2.F... Compiling eomccsdt_density1_5_3_5.F... Compiling eomccsdt_density1_5_3_6_1.F... Compiling eomccsdt_density1_5_3_6.F... Compiling eomccsdt_density1_5_3.F... Compiling eomccsdt_density1_5_4_1.F... Compiling eomccsdt_density1_5_4_2.F... Compiling eomccsdt_density1_5_4_3.F... Compiling eomccsdt_density1_5_4.F... Compiling eomccsdt_density1_5_5_1.F... Compiling eomccsdt_density1_5_5_2.F... Compiling eomccsdt_density1_5_5_3.F... Compiling eomccsdt_density1_5_5.F... Compiling eomccsdt_density1_5_6_1.F... Compiling eomccsdt_density1_5_6_2.F... Compiling eomccsdt_density1_5_6.F... Compiling eomccsdt_density1_5_7_1.F... Compiling eomccsdt_density1_5_7.F... Compiling eomccsdt_density1_5_8_1.F... Compiling eomccsdt_density1_5_8_2.F... Compiling eomccsdt_density1_5_8_3.F... Compiling eomccsdt_density1_5_8.F... Compiling eomccsdt_density1_5_9_1.F... Compiling eomccsdt_density1_5_9_2.F... Compiling eomccsdt_density1_5_9.F... Compiling eomccsdt_density1_5.F... Compiling eomccsdt_density1_6_1.F... Compiling eomccsdt_density1_6_2.F... Compiling eomccsdt_density1_6_3_1.F... Compiling eomccsdt_density1_6_3_2.F... Compiling eomccsdt_density1_6_3.F... Compiling eomccsdt_density1_6_4_1.F... Compiling eomccsdt_density1_6_4_2.F... Compiling eomccsdt_density1_6_4.F... Compiling eomccsdt_density1_6_5_1.F... Compiling eomccsdt_density1_6_5.F... Compiling eomccsdt_density1_6.F... Compiling eomccsdt_x2a_all12.F... Compiling eomccsdt_x2a_all15.F... Compiling eomccsdt_x2a_all18.F... Compiling eomccsdt_x2a_all3.F... Compiling eomccsdt_x2a_all6.F... Compiling eomccsdt_x2a_all9.F... Compiling eomccsdt_x2_all12.F... Compiling eomccsdt_x2_all15.F... Compiling eomccsdt_x2_all18.F... Compiling eomccsdt_x2_all3.F... Compiling eomccsdt_x2_all6.F... Compiling eomccsdt_x2_all9.F... Compiling eomccsdt_x3a_all12.F... Compiling eomccsdt_x3a_all15.F... Compiling eomccsdt_x3a_all17.F... Compiling eomccsdt_x3a_all3.F... Compiling eomccsdt_x3a_all6.F... Compiling eomccsdt_x3a_all9.F... Compiling eomccsdt_x3a.F... Compiling eomccsdt_x3_all12.F... Compiling eomccsdt_x3_all15.F... Compiling eomccsdt_x3_all17.F... Compiling eomccsdt_x3_all3.F... Compiling eomccsdt_x3_all6.F... Compiling eomccsdt_x3_all9.F... Compiling eomccsdt_x3.F... Compiling eomccsdt_y1_all12.F... Compiling eomccsdt_y1_all15.F... Compiling eomccsdt_y1_all18.F... Compiling eomccsdt_y1_all20.F... Compiling eomccsdt_y1_all3.F... Compiling eomccsdt_y1_all6.F... Compiling eomccsdt_y1_all9.F... Compiling eomccsdt_y1.F... Compiling eomccsdt_y2_all12.F... Compiling eomccsdt_y2_all15.F... Compiling eomccsdt_y2_all18.F... Compiling eomccsdt_y2_all21.F... Compiling eomccsdt_y2_all24.F... Compiling eomccsdt_y2_all25.F... Compiling eomccsdt_y2_all3.F... Compiling eomccsdt_y2_all6.F... Compiling eomccsdt_y2_all9.F... Compiling eomccsdt_y2.F... Compiling OFFSET_eomccsdt_1.F... Compiling OFFSET_eomccsdt_2.F... Compiling OFFSET_eomccsdt_3.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a eomccsdt_x1.o eomccsdt_x2.o eomccsdt_y3.o eomccsdt_density1.o eomccsdt_denominator.o eomccsdt_x1a.o eomccsdt_x2a.o eomccsdt_density1_1_1.o eomccsdt_density1_1_2.o eomccsdt_density1_1_3.o eomccsdt_density1_1.o eomccsdt_density1_2_1.o eomccsdt_density1_2_2_1.o eomccsdt_density1_2_2.o eomccsdt_density1_2.o eomccsdt_density1_3_1.o eomccsdt_density1_3_2.o eomccsdt_density1_3_3.o eomccsdt_density1_3_4_1.o eomccsdt_density1_3_4_2.o eomccsdt_density1_3_4_3.o eomccsdt_density1_3_4.o eomccsdt_density1_3_5_1.o eomccsdt_density1_3_5_2.o eomccsdt_density1_3_5.o eomccsdt_density1_3_6_1.o eomccsdt_density1_3_6.o eomccsdt_density1_3.o eomccsdt_density1_4_1.o eomccsdt_density1_4_2_1.o eomccsdt_density1_4_2.o eomccsdt_density1_4.o eomccsdt_density1_5_10_1.o eomccsdt_density1_5_10_2_1.o eomccsdt_density1_5_10_2_2_1.o eomccsdt_density1_5_10_2_2_2.o eomccsdt_density1_5_10_2_2.o eomccsdt_density1_5_10_2.o eomccsdt_density1_5_10_3_1.o eomccsdt_density1_5_10_3.o eomccsdt_density1_5_10.o eomccsdt_density1_5_11_1.o eomccsdt_density1_5_11.o eomccsdt_density1_5_12_1.o eomccsdt_density1_5_12.o eomccsdt_density1_5_13_1_1.o eomccsdt_density1_5_13_1.o eomccsdt_density1_5_13.o eomccsdt_density1_5_1.o eomccsdt_density1_5_2.o eomccsdt_density1_5_3_1.o eomccsdt_density1_5_3_2.o eomccsdt_density1_5_3_3.o eomccsdt_density1_5_3_4_1.o eomccsdt_density1_5_3_4_2.o eomccsdt_density1_5_3_4_3.o eomccsdt_density1_5_3_4.o eomccsdt_density1_5_3_5_1.o eomccsdt_density1_5_3_5_2.o eomccsdt_density1_5_3_5.o eomccsdt_density1_5_3_6_1.o eomccsdt_density1_5_3_6.o eomccsdt_density1_5_3.o eomccsdt_density1_5_4_1.o eomccsdt_density1_5_4_2.o eomccsdt_density1_5_4_3.o eomccsdt_density1_5_4.o eomccsdt_density1_5_5_1.o eomccsdt_density1_5_5_2.o eomccsdt_density1_5_5_3.o eomccsdt_density1_5_5.o eomccsdt_density1_5_6_1.o eomccsdt_density1_5_6_2.o eomccsdt_density1_5_6.o eomccsdt_density1_5_7_1.o eomccsdt_density1_5_7.o eomccsdt_density1_5_8_1.o eomccsdt_density1_5_8_2.o eomccsdt_density1_5_8_3.o eomccsdt_density1_5_8.o eomccsdt_density1_5_9_1.o eomccsdt_density1_5_9_2.o eomccsdt_density1_5_9.o eomccsdt_density1_5.o eomccsdt_density1_6_1.o eomccsdt_density1_6_2.o eomccsdt_density1_6_3_1.o eomccsdt_density1_6_3_2.o eomccsdt_density1_6_3.o eomccsdt_density1_6_4_1.o eomccsdt_density1_6_4_2.o eomccsdt_density1_6_4.o eomccsdt_density1_6_5_1.o eomccsdt_density1_6_5.o eomccsdt_density1_6.o eomccsdt_x2a_all12.o eomccsdt_x2a_all15.o eomccsdt_x2a_all18.o eomccsdt_x2a_all3.o eomccsdt_x2a_all6.o eomccsdt_x2a_all9.o eomccsdt_x2_all12.o eomccsdt_x2_all15.o eomccsdt_x2_all18.o eomccsdt_x2_all3.o eomccsdt_x2_all6.o eomccsdt_x2_all9.o eomccsdt_x3a_all12.o eomccsdt_x3a_all15.o eomccsdt_x3a_all17.o eomccsdt_x3a_all3.o eomccsdt_x3a_all6.o eomccsdt_x3a_all9.o eomccsdt_x3a.o eomccsdt_x3_all12.o eomccsdt_x3_all15.o eomccsdt_x3_all17.o eomccsdt_x3_all3.o eomccsdt_x3_all6.o eomccsdt_x3_all9.o eomccsdt_x3.o eomccsdt_y1_all12.o eomccsdt_y1_all15.o eomccsdt_y1_all18.o eomccsdt_y1_all20.o eomccsdt_y1_all3.o eomccsdt_y1_all6.o eomccsdt_y1_all9.o eomccsdt_y1.o eomccsdt_y2_all12.o eomccsdt_y2_all15.o eomccsdt_y2_all18.o eomccsdt_y2_all21.o eomccsdt_y2_all24.o eomccsdt_y2_all25.o eomccsdt_y2_all3.o eomccsdt_y2_all6.o eomccsdt_y2_all9.o eomccsdt_y2.o OFFSET_eomccsdt_1.o OFFSET_eomccsdt_2.o OFFSET_eomccsdt_3.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a Making all in ccsd_alpha Compiling alpha_1_1_1.F... Compiling alpha_1_1_2.F... Compiling alpha_1_1_3_1.F... Compiling alpha_1_1_3_2.F... Compiling alpha_1_1_3.F... Compiling alpha_1_1_4_1.F... Compiling alpha_1_1_4_2.F... Compiling alpha_1_1_4.F... Compiling alpha_1_1_5_1.F... Compiling alpha_1_1_5.F... Compiling alpha_1_1_6_1.F... Compiling alpha_1_1_6.F... Compiling alpha_1_1.F... Compiling alpha_1_2_1.F... Compiling alpha_1_2_2.F... Compiling alpha_1_2.F... Compiling alpha_1_3_1.F... Compiling alpha_1_3.F... Compiling alpha_1_4_1.F... Compiling alpha_1_4.F... Compiling alpha_1.F... Compiling alpha_2_1_1.F... Compiling alpha_2_1.F... Compiling alpha_2_2_1_1.F... Compiling alpha_2_2_1_2.F... Compiling alpha_2_2_1.F... Compiling alpha_2_2_2_1.F... Compiling alpha_2_2_2_2.F... Compiling alpha_2_2_2.F... Compiling alpha_2_2_3_1.F... Compiling alpha_2_2_3.F... Compiling alpha_2_2_4_1.F... Compiling alpha_2_2_4.F... Compiling alpha_2_2.F... Compiling alpha_2_3_1_1.F... Compiling alpha_2_3_1_2.F... Compiling alpha_2_3_1_3_1.F... Compiling alpha_2_3_1_3.F... Compiling alpha_2_3_1_4_1.F... Compiling alpha_2_3_1_4.F... Compiling alpha_2_3_1.F... Compiling alpha_2_3_2_1.F... Compiling alpha_2_3_2_2.F... Compiling alpha_2_3_2_3_1.F... Compiling alpha_2_3_2_3.F... Compiling alpha_2_3_2_4_1.F... Compiling alpha_2_3_2_4.F... Compiling alpha_2_3_2.F... Compiling alpha_2_3_3_1.F... Compiling alpha_2_3_3.F... Compiling alpha_2_3_4_1.F... Compiling alpha_2_3_4.F... Compiling alpha_2_3_5_1.F... Compiling alpha_2_3_5.F... Compiling alpha_2_3_6_1.F... Compiling alpha_2_3_6.F... Compiling alpha_2_3_7_1.F... Compiling alpha_2_3_7.F... Compiling alpha_2_3_8_1.F... Compiling alpha_2_3_8.F... Compiling alpha_2_3_9_1_1.F... Compiling alpha_2_3_9_1.F... Compiling alpha_2_3_9_2_1.F... Compiling alpha_2_3_9_2.F... Compiling alpha_2_3_9.F... Compiling alpha_2_3.F... Compiling alpha_2_4_1_1.F... Compiling alpha_2_4_1.F... Compiling alpha_2_4.F... Compiling alpha_2_5_10_1_1.F... Compiling alpha_2_5_10_1.F... Compiling alpha_2_5_10_2_1.F... Compiling alpha_2_5_10_2.F... Compiling alpha_2_5_10_3_1.F... Compiling alpha_2_5_10_3.F... Compiling alpha_2_5_10_4_1.F... Compiling alpha_2_5_10_4.F... Compiling alpha_2_5_10_5_1.F... Compiling alpha_2_5_10_5.F... Compiling alpha_2_5_10_6_1.F... Compiling alpha_2_5_10_6.F... Compiling alpha_2_5_10_7_1.F... Compiling alpha_2_5_10_7.F... Compiling alpha_2_5_10_8_1_1.F... Compiling alpha_2_5_10_8_1.F... Compiling alpha_2_5_10_8.F... Compiling alpha_2_5_10.F... Compiling alpha_2_5_11_1_1.F... Compiling alpha_2_5_11_1.F... Compiling alpha_2_5_1_1.F... Compiling alpha_2_5_11.F... Compiling alpha_2_5_12_1_1.F... Compiling alpha_2_5_12_1.F... Compiling alpha_2_5_1_2.F... Compiling alpha_2_5_12.F... Compiling alpha_2_5_13_1_1.F... Compiling alpha_2_5_1_3_1.F... Compiling alpha_2_5_13_1.F... Compiling alpha_2_5_13_2_1.F... Compiling alpha_2_5_13_2.F... Compiling alpha_2_5_1_3.F... Compiling alpha_2_5_13.F... Compiling alpha_2_5_14_1_1.F... Compiling alpha_2_5_14_1.F... Compiling alpha_2_5_14_2_1.F... Compiling alpha_2_5_14_2.F... Compiling alpha_2_5_14.F... Compiling alpha_2_5_1.F... Compiling alpha_2_5_2_1.F... Compiling alpha_2_5_2.F... Compiling alpha_2_5_3_1.F... Compiling alpha_2_5_3_2.F... Compiling alpha_2_5_3.F... Compiling alpha_2_5_4_1.F... Compiling alpha_2_5_4_2_1.F... Compiling alpha_2_5_4_2.F... Compiling alpha_2_5_4.F... Compiling alpha_2_5_5_1.F... Compiling alpha_2_5_5_2.F... Compiling alpha_2_5_5.F... Compiling alpha_2_5_6_1.F... Compiling alpha_2_5_6.F... Compiling alpha_2_5_7_1.F... Compiling alpha_2_5_7.F... Compiling alpha_2_5_8_1.F... Compiling alpha_2_5_8.F... Compiling alpha_2_5_9_1.F... Compiling alpha_2_5_9.F... Compiling alpha_2_5.F... Compiling alpha_2_6_1_1.F... Compiling alpha_2_6_1.F... Compiling alpha_2_6.F... Compiling alpha_2_7_1_1.F... Compiling alpha_2_7_1_2_1.F... Compiling alpha_2_7_1_2.F... Compiling alpha_2_7_1.F... Compiling alpha_2_7_2_1.F... Compiling alpha_2_7_2.F... Compiling alpha_2_7_3_1.F... Compiling alpha_2_7_3.F... Compiling alpha_2_7_4_1.F... Compiling alpha_2_7_4_2_1.F... Compiling alpha_2_7_4_2.F... Compiling alpha_2_7_4.F... Compiling alpha_2_7_5_1.F... Compiling alpha_2_7_5.F... Compiling alpha_2_7_6_1.F... Compiling alpha_2_7_6.F... Compiling alpha_2_7_7_1_1.F... Compiling alpha_2_7_7_1.F... Compiling alpha_2_7_7.F... Compiling alpha_2_7.F... Compiling alpha_2_8_1_1.F... Compiling alpha_2_8_1.F... Compiling alpha_2_8_2_1.F... Compiling alpha_2_8_2.F... Compiling alpha_2_8_3_1.F... Compiling alpha_2_8_3.F... Compiling alpha_2_8_4_1_1.F... Compiling alpha_2_8_4_1_2_1.F... Compiling alpha_2_8_4_1_2.F... Compiling alpha_2_8_4_1.F... Compiling alpha_2_8_4_2_1.F... Compiling alpha_2_8_4_2.F... Compiling alpha_2_8_4_3_1.F... Compiling alpha_2_8_4_3_2_1.F... Compiling alpha_2_8_4_3_2.F... Compiling alpha_2_8_4_3.F... Compiling alpha_2_8_4_4_1.F... Compiling alpha_2_8_4_4.F... Compiling alpha_2_8_4_5_1_1.F... Compiling alpha_2_8_4_5_1.F... Compiling alpha_2_8_4_5.F... Compiling alpha_2_8_4.F... Compiling alpha_2_8_5_1_1.F... Compiling alpha_2_8_5_1.F... Compiling alpha_2_8_5_2_1.F... Compiling alpha_2_8_5_2.F... Compiling alpha_2_8_5.F... Compiling alpha_2_8_6_1_1.F... Compiling alpha_2_8_6_1.F... Compiling alpha_2_8_6_2_1.F... Compiling alpha_2_8_6_2.F... Compiling alpha_2_8_6_3_1.F... Compiling alpha_2_8_6_3.F... Compiling alpha_2_8_6_4_1.F... Compiling alpha_2_8_6_4.F... Compiling alpha_2_8_6.F... Compiling alpha_2_8_7_1_1.F... Compiling alpha_2_8_7_1.F... Compiling alpha_2_8_7.F... Compiling alpha_2_8_8_1_1.F... Compiling alpha_2_8_8_1.F... Compiling alpha_2_8_8.F... Compiling alpha_2_8.F... Compiling alpha_2.F... Compiling dip_r_1_1.F... Compiling dip_r_1_2.F... Compiling dip_r_1.F... Compiling dip_r_2.F... Compiling dip_r.F... Compiling offset_alpha_1_1_1.F... Compiling offset_alpha_1_1_3_1.F... Compiling offset_alpha_1_1_4_1.F... Compiling offset_alpha_1_1_5_1.F... Compiling offset_alpha_1_1_6_1.F... Compiling offset_alpha_1_2_1.F... Compiling offset_alpha_1_3_1.F... Compiling offset_alpha_1_4_1.F... Compiling offset_alpha_2_1_1.F... Compiling offset_alpha_2_2_1_1.F... Compiling offset_alpha_2_2_1.F... Compiling offset_alpha_2_2_2_1.F... Compiling offset_alpha_2_2_3_1.F... Compiling offset_alpha_2_2_4_1.F... Compiling offset_alpha_2_3_1_1.F... Compiling offset_alpha_2_3_1_3_1.F... Compiling offset_alpha_2_3_1_4_1.F... Compiling offset_alpha_2_3_1.F... Compiling offset_alpha_2_3_2_1.F... Compiling offset_alpha_2_3_2_3_1.F... Compiling offset_alpha_2_3_2_4_1.F... Compiling offset_alpha_2_3_3_1.F... Compiling offset_alpha_2_3_4_1.F... Compiling offset_alpha_2_3_5_1.F... Compiling offset_alpha_2_3_6_1.F... Compiling offset_alpha_2_3_7_1.F... Compiling offset_alpha_2_3_8_1.F... Compiling offset_alpha_2_3_9_1_1.F... Compiling offset_alpha_2_3_9_1.F... Compiling offset_alpha_2_3_9_2_1.F... Compiling offset_alpha_2_4_1_1.F... Compiling offset_alpha_2_4_1.F... Compiling offset_alpha_2_5_10_1_1.F... Compiling offset_alpha_2_5_10_1.F... Compiling offset_alpha_2_5_10_2_1.F... Compiling offset_alpha_2_5_10_3_1.F... Compiling offset_alpha_2_5_10_4_1.F... Compiling offset_alpha_2_5_10_5_1.F... Compiling offset_alpha_2_5_10_6_1.F... Compiling offset_alpha_2_5_10_7_1.F... Compiling offset_alpha_2_5_10_8_1_1.F... Compiling offset_alpha_2_5_10_8_1.F... Compiling offset_alpha_2_5_11_1_1.F... Compiling offset_alpha_2_5_11_1.F... Compiling offset_alpha_2_5_1_1.F... Compiling offset_alpha_2_5_12_1_1.F... Compiling offset_alpha_2_5_12_1.F... Compiling offset_alpha_2_5_13_1_1.F... Compiling offset_alpha_2_5_1_3_1.F... Compiling offset_alpha_2_5_13_1.F... Compiling offset_alpha_2_5_13_2_1.F... Compiling offset_alpha_2_5_14_1_1.F... Compiling offset_alpha_2_5_14_1.F... Compiling offset_alpha_2_5_14_2_1.F... Compiling offset_alpha_2_5_1.F... Compiling offset_alpha_2_5_2_1.F... Compiling offset_alpha_2_5_3_1.F... Compiling offset_alpha_2_5_4_1.F... Compiling offset_alpha_2_5_4_2_1.F... Compiling offset_alpha_2_5_5_1.F... Compiling offset_alpha_2_5_6_1.F... Compiling offset_alpha_2_5_7_1.F... Compiling offset_alpha_2_5_8_1.F... Compiling offset_alpha_2_5_9_1.F... Compiling offset_alpha_2_6_1_1.F... Compiling offset_alpha_2_6_1.F... Compiling offset_alpha_2_7_1_1.F... Compiling offset_alpha_2_7_1_2_1.F... Compiling offset_alpha_2_7_1.F... Compiling offset_alpha_2_7_2_1.F... Compiling offset_alpha_2_7_3_1.F... Compiling offset_alpha_2_7_4_1.F... Compiling offset_alpha_2_7_4_2_1.F... Compiling offset_alpha_2_7_5_1.F... Compiling offset_alpha_2_7_6_1.F... Compiling offset_alpha_2_7_7_1_1.F... Compiling offset_alpha_2_7_7_1.F... Compiling offset_alpha_2_8_1_1.F... Compiling offset_alpha_2_8_1.F... Compiling offset_alpha_2_8_2_1.F... Compiling offset_alpha_2_8_3_1.F... Compiling offset_alpha_2_8_4_1_1.F... Compiling offset_alpha_2_8_4_1_2_1.F... Compiling offset_alpha_2_8_4_1.F... Compiling offset_alpha_2_8_4_2_1.F... Compiling offset_alpha_2_8_4_3_1.F... Compiling offset_alpha_2_8_4_3_2_1.F... Compiling offset_alpha_2_8_4_4_1.F... Compiling offset_alpha_2_8_4_5_1_1.F... Compiling offset_alpha_2_8_4_5_1.F... Compiling offset_alpha_2_8_5_1_1.F... Compiling offset_alpha_2_8_5_1.F... Compiling offset_alpha_2_8_5_2_1.F... Compiling offset_alpha_2_8_6_1_1.F... Compiling offset_alpha_2_8_6_1.F... Compiling offset_alpha_2_8_6_2_1.F... Compiling offset_alpha_2_8_6_3_1.F... Compiling offset_alpha_2_8_6_4_1.F... Compiling offset_alpha_2_8_7_1_1.F... Compiling offset_alpha_2_8_7_1.F... Compiling offset_alpha_2_8_8_1_1.F... Compiling offset_alpha_2_8_8_1.F... Compiling offset_dip_r_1_1.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a alpha_1_1_1.o alpha_1_1_2.o alpha_1_1_3_1.o alpha_1_1_3_2.o alpha_1_1_3.o alpha_1_1_4_1.o alpha_1_1_4_2.o alpha_1_1_4.o alpha_1_1_5_1.o alpha_1_1_5.o alpha_1_1_6_1.o alpha_1_1_6.o alpha_1_1.o alpha_1_2_1.o alpha_1_2_2.o alpha_1_2.o alpha_1_3_1.o alpha_1_3.o alpha_1_4_1.o alpha_1_4.o alpha_1.o alpha_2_1_1.o alpha_2_1.o alpha_2_2_1_1.o alpha_2_2_1_2.o alpha_2_2_1.o alpha_2_2_2_1.o alpha_2_2_2_2.o alpha_2_2_2.o alpha_2_2_3_1.o alpha_2_2_3.o alpha_2_2_4_1.o alpha_2_2_4.o alpha_2_2.o alpha_2_3_1_1.o alpha_2_3_1_2.o alpha_2_3_1_3_1.o alpha_2_3_1_3.o alpha_2_3_1_4_1.o alpha_2_3_1_4.o alpha_2_3_1.o alpha_2_3_2_1.o alpha_2_3_2_2.o alpha_2_3_2_3_1.o alpha_2_3_2_3.o alpha_2_3_2_4_1.o alpha_2_3_2_4.o alpha_2_3_2.o alpha_2_3_3_1.o alpha_2_3_3.o alpha_2_3_4_1.o alpha_2_3_4.o alpha_2_3_5_1.o alpha_2_3_5.o alpha_2_3_6_1.o alpha_2_3_6.o alpha_2_3_7_1.o alpha_2_3_7.o alpha_2_3_8_1.o alpha_2_3_8.o alpha_2_3_9_1_1.o alpha_2_3_9_1.o alpha_2_3_9_2_1.o alpha_2_3_9_2.o alpha_2_3_9.o alpha_2_3.o alpha_2_4_1_1.o alpha_2_4_1.o alpha_2_4.o alpha_2_5_10_1_1.o alpha_2_5_10_1.o alpha_2_5_10_2_1.o alpha_2_5_10_2.o alpha_2_5_10_3_1.o alpha_2_5_10_3.o alpha_2_5_10_4_1.o alpha_2_5_10_4.o alpha_2_5_10_5_1.o alpha_2_5_10_5.o alpha_2_5_10_6_1.o alpha_2_5_10_6.o alpha_2_5_10_7_1.o alpha_2_5_10_7.o alpha_2_5_10_8_1_1.o alpha_2_5_10_8_1.o alpha_2_5_10_8.o alpha_2_5_10.o alpha_2_5_11_1_1.o alpha_2_5_11_1.o alpha_2_5_1_1.o alpha_2_5_11.o alpha_2_5_12_1_1.o alpha_2_5_12_1.o alpha_2_5_1_2.o alpha_2_5_12.o alpha_2_5_13_1_1.o alpha_2_5_1_3_1.o alpha_2_5_13_1.o alpha_2_5_13_2_1.o alpha_2_5_13_2.o alpha_2_5_1_3.o alpha_2_5_13.o alpha_2_5_14_1_1.o alpha_2_5_14_1.o alpha_2_5_14_2_1.o alpha_2_5_14_2.o alpha_2_5_14.o alpha_2_5_1.o alpha_2_5_2_1.o alpha_2_5_2.o alpha_2_5_3_1.o alpha_2_5_3_2.o alpha_2_5_3.o alpha_2_5_4_1.o alpha_2_5_4_2_1.o alpha_2_5_4_2.o alpha_2_5_4.o alpha_2_5_5_1.o alpha_2_5_5_2.o alpha_2_5_5.o alpha_2_5_6_1.o alpha_2_5_6.o alpha_2_5_7_1.o alpha_2_5_7.o alpha_2_5_8_1.o alpha_2_5_8.o alpha_2_5_9_1.o alpha_2_5_9.o alpha_2_5.o alpha_2_6_1_1.o alpha_2_6_1.o alpha_2_6.o alpha_2_7_1_1.o alpha_2_7_1_2_1.o alpha_2_7_1_2.o alpha_2_7_1.o alpha_2_7_2_1.o alpha_2_7_2.o alpha_2_7_3_1.o alpha_2_7_3.o alpha_2_7_4_1.o alpha_2_7_4_2_1.o alpha_2_7_4_2.o alpha_2_7_4.o alpha_2_7_5_1.o alpha_2_7_5.o alpha_2_7_6_1.o alpha_2_7_6.o alpha_2_7_7_1_1.o alpha_2_7_7_1.o alpha_2_7_7.o alpha_2_7.o alpha_2_8_1_1.o alpha_2_8_1.o alpha_2_8_2_1.o alpha_2_8_2.o alpha_2_8_3_1.o alpha_2_8_3.o alpha_2_8_4_1_1.o alpha_2_8_4_1_2_1.o alpha_2_8_4_1_2.o alpha_2_8_4_1.o alpha_2_8_4_2_1.o alpha_2_8_4_2.o alpha_2_8_4_3_1.o alpha_2_8_4_3_2_1.o alpha_2_8_4_3_2.o alpha_2_8_4_3.o alpha_2_8_4_4_1.o alpha_2_8_4_4.o alpha_2_8_4_5_1_1.o alpha_2_8_4_5_1.o alpha_2_8_4_5.o alpha_2_8_4.o alpha_2_8_5_1_1.o alpha_2_8_5_1.o alpha_2_8_5_2_1.o alpha_2_8_5_2.o alpha_2_8_5.o alpha_2_8_6_1_1.o alpha_2_8_6_1.o alpha_2_8_6_2_1.o alpha_2_8_6_2.o alpha_2_8_6_3_1.o alpha_2_8_6_3.o alpha_2_8_6_4_1.o alpha_2_8_6_4.o alpha_2_8_6.o alpha_2_8_7_1_1.o alpha_2_8_7_1.o alpha_2_8_7.o alpha_2_8_8_1_1.o alpha_2_8_8_1.o alpha_2_8_8.o alpha_2_8.o alpha_2.o dip_r_1_1.o dip_r_1_2.o dip_r_1.o dip_r_2.o dip_r.o offset_alpha_1_1_1.o offset_alpha_1_1_3_1.o offset_alpha_1_1_4_1.o offset_alpha_1_1_5_1.o offset_alpha_1_1_6_1.o offset_alpha_1_2_1.o offset_alpha_1_3_1.o offset_alpha_1_4_1.o offset_alpha_2_1_1.o offset_alpha_2_2_1_1.o offset_alpha_2_2_1.o offset_alpha_2_2_2_1.o offset_alpha_2_2_3_1.o offset_alpha_2_2_4_1.o offset_alpha_2_3_1_1.o offset_alpha_2_3_1_3_1.o offset_alpha_2_3_1_4_1.o offset_alpha_2_3_1.o offset_alpha_2_3_2_1.o offset_alpha_2_3_2_3_1.o offset_alpha_2_3_2_4_1.o offset_alpha_2_3_3_1.o offset_alpha_2_3_4_1.o offset_alpha_2_3_5_1.o offset_alpha_2_3_6_1.o offset_alpha_2_3_7_1.o offset_alpha_2_3_8_1.o offset_alpha_2_3_9_1_1.o offset_alpha_2_3_9_1.o offset_alpha_2_3_9_2_1.o offset_alpha_2_4_1_1.o offset_alpha_2_4_1.o offset_alpha_2_5_10_1_1.o offset_alpha_2_5_10_1.o offset_alpha_2_5_10_2_1.o offset_alpha_2_5_10_3_1.o offset_alpha_2_5_10_4_1.o offset_alpha_2_5_10_5_1.o offset_alpha_2_5_10_6_1.o offset_alpha_2_5_10_7_1.o offset_alpha_2_5_10_8_1_1.o offset_alpha_2_5_10_8_1.o offset_alpha_2_5_11_1_1.o offset_alpha_2_5_11_1.o offset_alpha_2_5_1_1.o offset_alpha_2_5_12_1_1.o offset_alpha_2_5_12_1.o offset_alpha_2_5_13_1_1.o offset_alpha_2_5_1_3_1.o offset_alpha_2_5_13_1.o offset_alpha_2_5_13_2_1.o offset_alpha_2_5_14_1_1.o offset_alpha_2_5_14_1.o offset_alpha_2_5_14_2_1.o offset_alpha_2_5_1.o offset_alpha_2_5_2_1.o offset_alpha_2_5_3_1.o offset_alpha_2_5_4_1.o offset_alpha_2_5_4_2_1.o offset_alpha_2_5_5_1.o offset_alpha_2_5_6_1.o offset_alpha_2_5_7_1.o offset_alpha_2_5_8_1.o offset_alpha_2_5_9_1.o offset_alpha_2_6_1_1.o offset_alpha_2_6_1.o offset_alpha_2_7_1_1.o offset_alpha_2_7_1_2_1.o offset_alpha_2_7_1.o offset_alpha_2_7_2_1.o offset_alpha_2_7_3_1.o offset_alpha_2_7_4_1.o offset_alpha_2_7_4_2_1.o offset_alpha_2_7_5_1.o offset_alpha_2_7_6_1.o offset_alpha_2_7_7_1_1.o offset_alpha_2_7_7_1.o offset_alpha_2_8_1_1.o offset_alpha_2_8_1.o offset_alpha_2_8_2_1.o offset_alpha_2_8_3_1.o offset_alpha_2_8_4_1_1.o offset_alpha_2_8_4_1_2_1.o offset_alpha_2_8_4_1.o offset_alpha_2_8_4_2_1.o offset_alpha_2_8_4_3_1.o offset_alpha_2_8_4_3_2_1.o offset_alpha_2_8_4_4_1.o offset_alpha_2_8_4_5_1_1.o offset_alpha_2_8_4_5_1.o offset_alpha_2_8_5_1_1.o offset_alpha_2_8_5_1.o offset_alpha_2_8_5_2_1.o offset_alpha_2_8_6_1_1.o offset_alpha_2_8_6_1.o offset_alpha_2_8_6_2_1.o offset_alpha_2_8_6_3_1.o offset_alpha_2_8_6_4_1.o offset_alpha_2_8_7_1_1.o offset_alpha_2_8_7_1.o offset_alpha_2_8_8_1_1.o offset_alpha_2_8_8_1.o offset_dip_r_1_1.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a Making all in ccsd_beta Compiling beta_1_all.F... Compiling beta_2_all.F... Compiling beta_3_all.F... Compiling beta_4_all.F... Compiling beta_all_offsets.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a beta_1_all.o beta_2_all.o beta_3_all.o beta_4_all.o beta_all_offsets.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a Making all in ccsd_yr Compiling ccsd_y_o1.F... Compiling ccsd_y_o2.F... Compiling ccsd_yr1.F... Compiling ccsd_yr2.F... Compiling ccsd_y_tr1.F... Compiling ccsd_y_tr2.F... Compiling alpha_2_yr.F... Compiling ccsd_lr_d1_hh.F... Compiling ccsd_lr_d1_ph.F... Compiling ccsd_lr_d1_hp.F... Compiling ccsd_lr_d1_pp.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a ccsd_y_o1.o ccsd_y_o2.o ccsd_yr1.o ccsd_yr2.o ccsd_y_tr1.o ccsd_y_tr2.o alpha_2_yr.o ccsd_lr_d1_hh.o ccsd_lr_d1_ph.o ccsd_lr_d1_hp.o ccsd_lr_d1_pp.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a Making all in response Compiling ccsd_o1.F... Compiling ccsd_o2.F... Compiling eomccsd_o1.F... Compiling eomccsd_o2.F... Compiling ccsdt_o1.F... Compiling ccsdt_o2.F... Compiling ccsdt_o3.F... Compiling ccsdtq_o1.F... Compiling ccsdtq_o2.F... Compiling ccsdtq_o3.F... Compiling ccsdtq_o4.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a ccsd_o1.o ccsd_o2.o eomccsd_o1.o eomccsd_o2.o ccsdt_o1.o ccsdt_o2.o ccsdt_o3.o ccsdtq_o1.o ccsdtq_o2.o ccsdtq_o3.o ccsdtq_o4.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a Making all in mrcc Compiling tce_mrcc_input.F... Making all in include tce_mrcc_input.F:127:55: 87 | if (.not.rtdb_put(rtdb,'mrcc:usescffermiv',mt_log,1,.true.)) | 2 ...... 127 | if (.not.rtdb_put(rtdb,'mrcc:subsize',mt_int,1,isubsize)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). Compiling tce_mrcc_energy.F... Compiling tce_mrcc_readref.F... Compiling tce_mrcc_calcexcit.F... Compiling tce_mrcc_sortint.F... Compiling tce_mrcc_tile.F... Compiling tce_mrcc_macpy.F... Compiling tce_mrcc_fillindexarray.F... Compiling tce_mrcc_uhf.F... Compiling create_mr_evl_sorted.F... Compiling pgcreatefile.F... Compiling tce_mrcc_mo2e.F... Compiling tce_mrcc_ao2e.F... Compiling tce_subnxtask.F... Compiling tce_mrcc_sublock.c... Compiling eaf_mrcc.F... Compiling tce_t3ac_offset.F... Compiling tce_t4ac_offset.F... Compiling tce_mrcc_refs_sym.F... Compiling tce_mrcc_force_orben.F... Compiling tce_mrcc_diis_init.F... Compiling tce_mrcc_heff.F... Compiling tce_mrcc_diis.F... tce_mrcc_tile.F:180:50: 163 | if (rtdb_get(rtdb,'tce:tilesize',mt_int,1,jsize)) then | 2 ...... 180 | if (.not.rtdb_get(rtdb,'tce:vcut',mt_dbl,1,vcut)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). Compiling tce_mrcc_jacobi_t1.F... Compiling tce_mrcc_jacobi_t2.F... Compiling tce_mrcc_gacp.F... Compiling tce_mrcc_daxfile.F... Compiling tce_mrcc_diis_tidy.F... Compiling tce_jacobi_sub_t1.F... tce_mrcc_energy.F:207:57: 203 | if (.not.rtdb_get(rtdb,'mrcc:debug',mt_log,1,mrccdebug)) | 2 ...... 207 | if (.not.rtdb_get(rtdb,'mrcc:icheckpoint',mt_int,1,icheckpoint)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). tce_mrcc_energy.F:2160:54: 365 | if (.not.rtdb_put(rtdb,'tce:reference',mt_int,1,reference)) | 2 ...... 2160 | if (.not.rtdb_put(rtdb,'tce:energy',mt_dbl,1,epsilon+enrep)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). tce_mrcc_energy.F:3172:72: 3172 | call errquit('tce_mrcc_energy: unkown method',INPUT_ERR) | 1 Warning: Missing actual argument for argument '_formal_7' at (1) Compiling tce_jacobi_sub_t2.F... Compiling tce_mrcc_c1.F... Compiling tce_mrcc_c1_offset.F... Compiling tce_mrcc_c2.F... Compiling tce_mrcc_c2_offset.F... Compiling tce_mrcc_mul_1.F... Compiling tce_mrcc_mul_2.F... Compiling tce_mrcc_diis_save.F... Compiling tce_mrcc_diis_new.F... tce_mrcc_heff.F:1274:58: 1231 | if (.not.rtdb_get(rtdb,'mrcc:zignore',mt_int,1,iignore)) | 2 ...... 1274 | if (.not.rtdb_get(rtdb,'mrcc:rootmuc'//ds,mt_dbl,1,dvalue)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). tce_mrcc_heff.F:1454:46: 1224 | call ga_brdcst(Msg_Vec_EVal+21,dbl_mb(k_sqc), | 2 ...... 1454 | call ga_brdcst(Msg_Vec_EVal+MSGINT+30,mkroot,inntsize, 0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). Compiling tce_mrcc_create_cas1.F... Compiling atpart_nalength_mrcc.F... Compiling new_ga4ind_N5uhf_mrcc_lm2.F... Making all in ccsd Compiling mr_ccsd_e.F... Compiling mr_ccsd_t1.F... Compiling mr_ccsd_t2.F... Compiling mr_ccsd_dcl.F... Compiling T2_C2_1.F... Compiling T2_C2.F... Compiling T2_pg_C2_1.F... Compiling T2_pg_C2.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a mr_ccsd_e.o mr_ccsd_t1.o mr_ccsd_t2.o mr_ccsd_dcl.o T2_C2_1.o T2_C2.o T2_pg_C2_1.o T2_pg_C2.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a Making all in ccsd_sub Compiling ccsd_st1.F... Compiling ccsd_st2.F... Compiling ccsd_se.F... Compiling ccsd_dcl_sub.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a ccsd_st1.o ccsd_st2.o ccsd_se.o ccsd_dcl_sub.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a Making all in ccsd_t Compiling tce_mrcc_q3vnt1.F... Compiling tce_mrcc_q3vnt2.F... Compiling tce_mrcc_q3fnt2.F... Compiling tce_mrcc_ccsdpt.F... Compiling tce_mrcc_ccsdpt_subg.F... Compiling tce_mrcc_q3vnt1_subg.F... Compiling tce_mrcc_q3fnt2_subg.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a tce_mrcc_q3vnt1.o tce_mrcc_q3vnt2.o tce_mrcc_q3fnt2.o tce_mrcc_ccsdpt.o tce_mrcc_ccsdpt_subg.o tce_mrcc_q3vnt1_subg.o tce_mrcc_q3fnt2_subg.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a Making all in uss Compiling tce_uss_offdiagonal_1.F... Compiling tce_uss_offdiagonal_2.F... Compiling tce_uss_offdiagonal_3.F... Compiling tce_uss_offdiagonal_4.F... Compiling ccsd_r3.F... Compiling ccsd_r4.F... Compiling tce_uss_aux.F... Compiling tce_uss_T1_R1.F... Compiling tce_uss_T2_R2.F... tce_uss_offdiagonal_4.F:80:72: 80 | &b,t_h2b,t_h3b,t_h4b,t_p5b,t_p6b,t_p7b,t_p8b,1) | ^ Warning: 'k_r4a' is used uninitialized [-Wuninitialized] tce_uss_offdiagonal_4.F:33:25: 33 | integer l_r4a,k_r4a | ^ note: 'k_r4a' declared here Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a tce_uss_offdiagonal_1.o tce_uss_offdiagonal_2.o tce_uss_offdiagonal_3.o tce_uss_offdiagonal_4.o ccsd_r3.o ccsd_r4.o tce_uss_aux.o tce_uss_T1_R1.o tce_uss_T2_R2.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a tce_mrcc_input.o tce_mrcc_energy.o tce_mrcc_readref.o tce_mrcc_calcexcit.o tce_mrcc_sortint.o tce_mrcc_tile.o tce_mrcc_macpy.o tce_mrcc_fillindexarray.o tce_mrcc_uhf.o create_mr_evl_sorted.o pgcreatefile.o tce_mrcc_mo2e.o tce_mrcc_ao2e.o tce_subnxtask.o tce_mrcc_sublock.o eaf_mrcc.o tce_t3ac_offset.o tce_t4ac_offset.o tce_mrcc_refs_sym.o tce_mrcc_force_orben.o tce_mrcc_diis_init.o tce_mrcc_heff.o tce_mrcc_diis.o tce_mrcc_jacobi_t1.o tce_mrcc_jacobi_t2.o tce_mrcc_gacp.o tce_mrcc_daxfile.o tce_mrcc_diis_tidy.o tce_jacobi_sub_t1.o tce_jacobi_sub_t2.o tce_mrcc_c1.o tce_mrcc_c1_offset.o tce_mrcc_c2.o tce_mrcc_c2_offset.o tce_mrcc_mul_1.o tce_mrcc_mul_2.o tce_mrcc_diis_save.o tce_mrcc_diis_new.o tce_mrcc_create_cas1.o atpart_nalength_mrcc.o new_ga4ind_N5uhf_mrcc_lm2.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a tce_input.o tce_init.o tce_energy.o tce_energy_fragment.o tce_tile.o tce_ao1e.o tce_mo1e.o tce_ao2e.o tce_filename.o createfile.o deletefile.o reconcilefile.o dratoga.o gatodra.o gatoeaf.o get_block.o put_block.o add_block.o tce_tidy.o sf_test.o hbar.o tce_mo2e.o tce_mo1e_offset.o tce_mo2e_offset.o tce_e_offset.o tce_guess_t1.o tce_guess_t2.o tce_zero.o tce_print_x1.o tce_print_x2.o tce_residual_t1.o tce_residual_t2.o tce_residual_t3.o tce_residual_t4.o ma_pack.o sf_print.o ma_print_compact.o ma_scale.o copyfile.o ddotfile.o daxfile.o daxpyfile.o dscalfile.o tce_aod1.o tce_nud1.o tce_mod1.o tce_mod1_offset.o sym_abelian_axis.o tce_mod1_new.o tce_mod1_offset_new.o tce_eom_init.o tce_eom_tidy.o tce_eom_xdiagon.o tce_eom_ydiagon.o tce_t1_offset.o tce_t2_offset.o tce_t3_offset.o tce_t4_offset.o tce_x1_offset.o tce_x2_offset.o tce_x3_offset.o tce_x4_offset.o tce_y1_offset.o tce_y2_offset.o tce_y3_offset.o tce_y4_offset.o tce_mbpt2.o tce_restricted.o tce_hash.o get_hash_block.o put_hash_block.o add_hash_block.o tce_residual_t3a.o tce_t3a_offset.o tce_x3a_offset.o tce_cholesky.o tce_ao2e_cholesky.o tce_ao2e_cholesky_2d.o tce_ao2e_cholesky_4d.o e2_offset_2_offset.o get_block_ind.o get_block_ind_sf.o tce_hash_ind.o tce_mo2e_offset_intorb.o tce_mo2e_offset_size.o tce_mo2e_trans.o atpart_nalength.o tce_mo2e_zones_4a_disk_ga.o tce_mo2e_zones_4a_disk_ga_chop.o tce_mo2e_zones_4a_disk_2s_new.o tce_restart.o tce_restart_triples.o tce_restart_quadruples.o tce_dens_hh_offset.o tce_dens_hp_offset.o tce_dens_pp_offset.o tce_dens_ph_offset.o get_mo_rdm_hh.o get_mo_rdm_hp.o get_mo_rdm_ph.o get_mo_rdm_pp.o ao_rdm_write.o tce_prop_start.o tce_property.o tce_diagnose_t1.o tce_fourindex_driver.o tce_fock_create.o tce_multipole_create.o tce_reference_check.o tce_fourindex_cleanup.o tce_fock_destroy.o tce_multipole_destroy.o tce_create_t1.o tce_create_t2.o tce_create_t3.o tce_create_t4.o tce_create_x1.o tce_create_x2.o tce_create_x3.o tce_create_x4.o tce_create_y1.o tce_create_y2.o tce_create_y3.o tce_create_y4.o tce_clone_x1.o tce_clone_x2.o tce_clone_x3.o tce_clone_x4.o tce_clone_y1.o tce_clone_y2.o tce_clone_y3.o tce_clone_y4.o tce_t1_offset_new.o tce_t2_offset_new.o tce_t3_offset_new.o tce_t4_offset_new.o tce_x1_offset_new.o tce_x2_offset_new.o tce_x3_offset_new.o tce_x4_offset_new.o tce_y1_offset_new.o tce_y2_offset_new.o tce_y3_offset_new.o tce_y4_offset_new.o tce_ccsd_driver.o tce_ccsdt_driver.o tce_ccsdtq_driver.o tce_ccsd_perturbative.o tce_ccsd_lambda_perturbative.o tce_ccsd_lambda_driver.o tce_ccsdt_lambda_driver.o tce_ccsdtq_lambda_driver.o tce_ccsd_response_driver.o tce_ccsdt_response_driver.o tce_ccsdtq_response_driver.o tce_ccsd_symm_polar.o tce_ccsdt_symm_polar.o tce_ccsdtq_symm_polar.o tce_ccsd_lambda_response_driver.o tce_ccsd_asym_polar.o tce_ccsd_hyperpolar.o tce_ao2e_new.o tce_mo2e_new.o tce_tile_new.o tce_init_new.o tce_mo2e_zones_4a_disk_4s_new_patch.o tce_mo2e_zones_4a_disk_4s_new_patch_m2.o tce_mo2e_zones_4a_disk_4s_new_patch_m3.o tce_ao2e_disk.o tce_mo2e_disk.o tce_mo2e_disk_2eorb.o tce_mo2e_incore_2eorb.o tce_mo2e_incore_2eorb_split.o tce_mo2e_hybrid_2eorb_split.o tce_mo2e_offset_intorb_hybrid.o tce_mo2e_2emet3.o tce_mo2e_2emet3_n5.o tce_mo2e_2emet4.o tce_mo2e_2emet4_n5.o get_hash_block_ma.o ccsd_energy_loc.o cc2_energy.o ccsd_lambda.o ccsd_lr_alpha.o ccsd_qr_beta.o tce_dgeev.o tce_schmidt.o tensor_read_write.o tce_diis_act.o tce_mo2e_zones_4a_disk_ga_act.o tce_mo2e_zones_4a_disk_ga_chop_act.o tce_t2a_offset.o tce_x2a_offset.o new_ga4ind_N5.o new4ind_N5_osu.o tce_mo2e_zones_4a_disk_ga_N5.o tce_mo2e_zones_4a_disk_ga_chop_N5.o tce_eom_xguess.o tce_eom_yguess.o ma_transpose.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a Making libraries in bq Making libraries in mm Compiling mm_input.F... Compiling mm_data.F... Compiling mm_coords.F... Compiling mm_vdw.F... Compiling mm_bond.F... Compiling mm_bond_coords.F... Compiling mm_link.F... Compiling mm_geom.F... Compiling mm_vdw_coords.F... Compiling mm_bq.F... Compiling mm_neb.F... Compiling mm_cons.F... mm_bq_data.fh:6:25: 6 | common /mm_bq_data/ nbq, | 1 Warning: Padding of 4 bytes required before 'e_bq' in COMMON 'mm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] mm_cons.F:68:29: 35 | if (.not. rtdb_get(irtdb,'qmmm:n_spring',mt_int,1,ns)) | 2 ...... 68 | + ns,dbl_mb(i_as))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). mm_bq_data.fh:6:25: 6 | common /mm_bq_data/ nbq, | 1 Warning: Padding of 4 bytes required before 'e_bq' in COMMON 'mm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] mm_bq_data.fh:6:25: 6 | common /mm_bq_data/ nbq, | 1 Warning: Padding of 4 bytes required before 'e_bq' in COMMON 'mm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] mm_bq_data.fh:6:25: 6 | common /mm_bq_data/ nbq, | 1 Warning: Padding of 4 bytes required before 'e_bq' in COMMON 'mm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] mm_neb.F:46:52: 46 | if(.not.rtdb_get(rtdb,'neb:nbeads',mt_int,1,nbeads)) | 1 ...... 194 | if(.not.rtdb_get(rtdb,'mm:scnb_adjust',mt_log,1,scnb_adj)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). mm_neb.F:143:72: 143 | & call errquit("error getting crdparm "//pname,0 -1) | 1 Warning: Missing actual argument for argument '_formal_7' at (1) mm_link.F:550:49: 24 | if(.not.rtdb_get(rtdb,'mm:qmlink',mt_log,1,qmlink)) | 2 ...... 550 | if(.not.rtdb_get(rtdb,'mm:cutoff',mt_dbl,1,cut)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). mm_bq_data.fh:6:25: 6 | common /mm_bq_data/ nbq, | 1 Warning: Padding of 4 bytes required before 'e_bq' in COMMON 'mm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] mm_bq_data.fh:6:25: 6 | common /mm_bq_data/ nbq, | 1 Warning: Padding of 4 bytes required before 'e_bq' in COMMON 'mm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] mm_data.F:574:51: 574 | if(.not. rtdb_get(rtdb,'qmmm:qm_en',mt_dbl,1,eqmtot)) | 1 ...... 704 | if(.not.rtdb_get(rtdb,'neb:ibead',mt_int,1,ibead)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). mm_data.F:418:29: 289 | call ga_brdcst(msg_smd,e, | 2 ...... 418 | call ga_brdcst(msg_smd,g, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) mm_bq_data.fh:6:25: 6 | common /mm_bq_data/ nbq, | 1 Warning: Padding of 4 bytes required before 'e_bq' in COMMON 'mm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] mm_bq_data.fh:6:25: 6 | common /mm_bq_data/ nbq, | 1 Warning: Padding of 4 bytes required before 'e_bq' in COMMON 'mm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libmm.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libmm.a mm_input.o mm_data.o mm_coords.o mm_vdw.o mm_bond.o mm_bond_coords.o mm_link.o mm_geom.o mm_vdw_coords.o mm_bq.o mm_neb.o mm_cons.o ar: creating /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libmm.a ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libmm.a Making libraries in cons Making libraries in perfm make[4]: Nothing to be done for '/build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libperfm.a'. Making libraries in dntmc Compiling dntmc_input.F... Compiling dntmc_setgeom.F... dntmc_input.F:48:13: 48 | & nspecies)) call errquit | 1 ...... 299 | & nmol)) call errquit | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) dntmc_input.F:58:13: 58 | & nob)) call errquit | 1 ...... 299 | & nmol)) call errquit | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) dntmc_input.F:91:13: 91 | & temp)) call errquit | 1 ...... 299 | & nmol)) call errquit | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). dntmc_input.F:101:13: 101 | & mcsteps)) call errquit | 1 ...... 299 | & nmol)) call errquit | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) dntmc_input.F:133:11: 133 | & 0)) call errquit | 1 ...... 299 | & nmol)) call errquit | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) dntmc_input.F:144:13: 144 | & mprnt)) call errquit | 1 ...... 299 | & nmol)) call errquit | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) dntmc_input.F:155:11: 155 | & procrestart)) call errquit | 1 ...... 299 | & nmol)) call errquit | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling gibbs.F... gibbs.F:2893:41: 2892 | call ga_brdcst(msg_dntmc0+MSGDBL, PERCENT, mdtob(1), 0) | 2 2893 | call ga_brdcst(msg_dntmc1+MSGDBL, NDA, mdtob(NOB*nspc), 0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) gibbs.F:2894:41: 2892 | call ga_brdcst(msg_dntmc0+MSGDBL, PERCENT, mdtob(1), 0) | 2 2893 | call ga_brdcst(msg_dntmc1+MSGDBL, NDA, mdtob(NOB*nspc), 0) 2894 | call ga_brdcst(msg_dntmc2+MSGDBL, NDSIG, mdtob(NOB*nspc), 0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) gibbs.F:4068:61: 2728 | & , dynamic)) | 2 ...... 4068 | if (.not. rtdb_get(rtdb, 'task:energy', mt_dbl, 1, unew)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). gibbs.F:1195:45: 1195 | call ga_put(g_proc,myid+1,myid+1,1,1,util_sgroup_mygroup(),ld) | 1 ...... 2877 | call ga_put(g_pr,ilo,ihi,jlo,jhi,NUMBERAVR,ld) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). gibbs.F:1199:43: 1199 | call ga_get(g_proc,1,inodesbig,1,1,bigproc,ld) | 1 ...... 2882 | call ga_get(g_pr,ilo,ihi,jlo,jhi,TESTME,ld) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). gibbs.F:1223:72: 1223 | &ga_destroy(g_proc) failed', GA_ERR) | 1 Warning: Missing actual argument for argument '_formal_3' at (1) gibbs.F:929:9: 929 | & dntSEED(1))) | 1 ...... 1546 | if(.not. rtdb_put(rtdb,'rtdb:stored:state',mt_log,3,ostate)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libdntmc.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libdntmc.a dntmc_input.o dntmc_setgeom.o gibbs.o ar: creating /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libdntmc.a ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libdntmc.a Making libraries in dangchang Compiling dc_initialize.F... Compiling dc_setgeom.F... Compiling dc_energy.F... dc_energy.F:445:58: 441 | if (.not. rtdb_put(rtdb,'dangchang:energy',mt_dbl,1,UU)) | 2 ...... 445 | if (.not. rtdb_put(rtdb,'dangchang:dipole',mt_dbl,3,DCDIP)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libdangchang.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libdangchang.a dc_initialize.o dc_setgeom.o dc_energy.o ar: creating /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libdangchang.a ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libdangchang.a Making libraries in ccca Compiling task_ccca.F... Compiling ccca_utils.F... task_ccca.F:69:27: 45 | + call errquit('task_ccca: rtdb_cput failed',0,RTDB_ERR) | 2 ...... 69 | + 'available.',0,RTDB_ERR) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (CHARACTER(10)/INTEGER(4)). task_ccca.F:69:72: 69 | + 'available.',0,RTDB_ERR) | 1 Warning: More actual than formal arguments in procedure call at (1) task_ccca.F:77:72: 77 | + 'recognized.',0,RTDB_ERR) | 1 Warning: More actual than formal arguments in procedure call at (1) task_ccca.F:140:56: 99 | call ccca_err(rtdb_put(rtdb,'ccca:restart',MT_LOG,1,.true.), | 2 ...... 140 | call ccca_err(rtdb_put(rtdb,'ccca:stage',MT_INT,1,0),errcode) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). ccca_utils.F:1476:51: 1469 | if (.not.rtdb_put(rtdb,'ccca:nopen',mt_int,1,nopen)) | 2 ...... 1476 | if (.not.rtdb_put(rtdb,'ccca:therm',mt_log,1,therm)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). ccca_utils.F:1013:60: 1011 | if (rtdb_get(rtdb,'ccca:restart',MT_LOG,1,restart)) then | 2 1012 | if (restart) 1013 | $ call ccca_err(rtdb_get(rtdb,'ccca:stage',MT_INT,1,stage),0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libccca.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libccca.a task_ccca.o ccca_utils.o ar: creating /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libccca.a ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libccca.a Making libraries in dimqm Compiling dimqm_input.F... Compiling dimpar_input.F... Compiling dimqm_prep.F... Compiling dimqm_main.F... Compiling dimqm_polarizability.F... Compiling dimqm_f2d.F... Compiling dimqm_iterative.F... Compiling qmr_real.F... Compiling qmr_complex.F... Compiling matvecReal.F... Compiling matvecComplex.F... Compiling dimqm_EqmE.F... Compiling t2.F... Compiling pphilo.F... Compiling dimqm_fldpot.F... Compiling dimqm_EqmN.F... Compiling dimqm_printAtomicDipoles.F... Compiling dimqm_energy.F... Compiling dimqm_printDipole.F... Compiling dimqm_Dens2Dipoles.F... Compiling dimqm_indDipoles.F... dimqm_input.F:159:55: 153 | if (.not. rtdb_put(rtdb, 'dimqm:ldimqm', mt_log, 1, ldimqm)) | 2 ...... 159 | if (.not. rtdb_put(rtdb, 'dimqm:alg', mt_int, 1, alg)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). qmr_complex.F:215:41: 144 | call ga_add(ONE_C, g_work(3), -dtmp, g_work(4), g_work(4)) | 2 ...... 215 | call ga_add(ONE_C, g_work(2), -ONE, g_work(6), g_work(6)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). Compiling dimqm_printAtoms.F... Compiling dimqm_addop.F... Compiling dimqm_lclfld.F... dimpar_input.F:265:38: 259 | $ mt_dbl, 3*iexp, expdata(1:3, 1:iexp))) | 2 ...... 265 | $ mt_int, 1, iexp)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). dimqm_printAtomicDipoles.F:63:23: 60 | if(.not.rtdb_get(rtdb,'dimpar:typeindex',mt_int,nDIM,tx)) | 2 ...... 63 | $ elements)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (CHARACTER(1)/INTEGER(4)). matvecReal.F:59:62: 58 | stat = rtdb_get(rtdb, 'dimpar:sPol', mt_dbl, nDIMTypes, sPol) | 2 59 | stat = rtdb_get(rtdb, 'dimpar:typeindex', mt_int, nDIM, tx) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). matvecComplex.F:63:62: 62 | stat = rtdb_get(rtdb, 'dimpar:sPol', mt_dbl, nDIMTypes, sPol) | 2 63 | stat = rtdb_get(rtdb, 'dimpar:typeindex', mt_int, nDIM, tx) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). Compiling seeded_qmr_real.F... Compiling qmr_seed_real.F... dimqm_main.F:89:55: 81 | if(.not. rtdb_get(rtdb,'dimpar:coords',mt_dbl,i3,dimxyz)) | 2 ...... 89 | if(.not. rtdb_get(rtdb,'dimqm:lfirst',mt_log, 1, lfirst)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). dimqm_main.F:191:58: 165 | if(.not.rtdb_put(rtdb,'dimqm:muind',mt_dbl,i3, muind)) | 2 ...... 191 | if (.not. rtdb_put(rtdb, 'dimqm:edimqm', MT_DBL, 1, edimqm)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) dimqm_main.F:220:58: 165 | if(.not.rtdb_put(rtdb,'dimqm:muind',mt_dbl,i3, muind)) | 2 ...... 220 | if (.not. rtdb_put(rtdb, 'dimqm:lfirst', mt_log, 1, lfirst)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). dimqm_main.F:244:72: 244 | $ call errquit("dimqm_main: can't free l_muold", MA_ERR) | 1 Warning: Missing actual argument for argument '_formal_7' at (1) dimqm_main.F:246:72: 246 | $ call errquit("dimqm_main: can't free l_eqmn", MA_ERR) | 1 Warning: Missing actual argument for argument '_formal_7' at (1) dimqm_prep.F:238:33: 235 | $ mt_int, 1, iexp)) | 2 ...... 238 | $ 3*iexp, rawexpdie(1:3,1:iexp))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). dimqm_prep.F:68:63: 68 | if(.not. rtdb_get(rtdb,'dimpar:typeindex', mt_int, nDIM, tx)) | 1 ...... 235 | $ mt_int, 1, iexp)) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) dimqm_prep.F:174:52: 162 | call ga_put(g_DIM_diag, i+1, i+1, 1, 1, polc, 1) | 2 ...... 174 | call ga_put(g_DIM_diag, i+1, i+1, 1, 1, polr, 1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). dimqm_printAtoms.F:39:59: 37 | $ elements)) | 2 38 | $ call errquit('dimqm_print get names failed',1,RTDB_ERR) 39 | if(.not.rtdb_get(rtdb,'dimpar:typeindex',mt_int,nDIM,tx)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/CHARACTER(*)). Compiling seeded_qmr_real_augment.F... Compiling dimqm_tidy.F... Compiling qmr_seed_complex.F... Compiling seeded_qmr_complex.F... Compiling dimqm_broadcast.F... Compiling CubicSpline.F... Compiling dim_fock_xc.F... Compiling dim_getv.F... Compiling dim_tabcd.F... Compiling dim_eval_fnl.F... Compiling dim_grid_quadv0.F... Compiling dim_grid_quadv0a.F... qmr_seed_real.F:188:37: 97 | if(.not.rtdb_put(rtdb,'seed:k'//dir, mt_int, 1, niter)) | 2 ...... 188 | $ mt_dbl, 1,sinn)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). dimqm_addop.F:294:63: 156 | if (.not.rtdb_get(dimqm_rtdb, 'lkain:rmax', mt_dbl, 1, rmax)) | 2 ...... 294 | if(.not.rtdb_get(dimqm_rtdb,'dimpar:coords', mt_dbl, i3, dimxyz)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) dimqm_addop.F:333:48: 156 | if (.not.rtdb_get(dimqm_rtdb, 'lkain:rmax', mt_dbl, 1, rmax)) | 2 ...... 333 | $ mt_dbl, i3, muold(:,:,1))) then | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) dimqm_addop.F:351:45: 156 | if (.not.rtdb_get(dimqm_rtdb, 'lkain:rmax', mt_dbl, 1, rmax)) | 2 ...... 351 | $ mt_dbl, i3, muold(:,:,2))) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) dimqm_addop.F:581:33: 576 | $ g_dcv, 1, nbf, 1, nbf, | 2 ...... 581 | $ g_movecs, voff, nmo, 1, nbf, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) dimqm_addop.F:582:33: 577 | $ g_movecs, 1, nbf, 1, nclosed, | 2 ...... 582 | $ g_tmp1, 1, nbf, 1, nclosed, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) dimqm_addop.F:598:33: 576 | $ g_dcv, 1, nbf, 1, nbf, | 2 ...... 598 | $ g_movecs, voff, nmo, 1, nbf, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) dimqm_addop.F:599:33: 577 | $ g_movecs, 1, nbf, 1, nclosed, | 2 ...... 599 | $ g_tmp1, 1, nbf, 1, nclosed, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) seeded_qmr_real.F:121:38: 109 | if(.not.rtdb_get(rtdb,'seed:k'//dir, mt_int, 1, k)) | 2 ...... 121 | $ mt_dbl, 1, sinn)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). Compiling dim_grid_quadv0b.F... Compiling dimqm_seeding.F... Compiling dimqm_rohf.F... seeded_qmr_real_augment.F:130:62: 120 | if(.not.rtdb_get(rtdb,'seed:k', mt_int, 1, k)) | 2 ...... 130 | if(.not.rtdb_get(rtdb,'seed:sin'//CHAR(j), mt_dbl, 1, sinn)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). seeded_qmr_real_augment.F:342:49: 243 | if(.not.rtdb_put(rtdb,'seed:sin'//CHAR(k), mt_dbl, 1, sinn)) | 2 ...... 342 | if(.not.rtdb_put(rtdb,'seed:k', mt_int, 1, k)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). Compiling dimqm_util.F... Compiling dimqm_addop_uhf.F... qmr_seed_complex.F:202:36: 199 | $ mt_dcpl, 1, sinn)) | 2 ...... 202 | $ mt_dbl, 1, cosn)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). qmr_seed_complex.F:263:41: 154 | call ga_add(ONE_C, g_work(3), -dtmp, g_work(4), g_work(4)) | 2 ...... 263 | call ga_add(ONE_C, g_work(2), -ONE, g_work(6), g_work(6)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). dimqm_broadcast.F:33:32: 13 | call ga_brdcst(msg_dimqm, ldimqm, 1, 0) | 2 ...... 33 | call ga_brdcst(msg_dimqm, alg, mitob1, 0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). dimqm_lclfld.F:199:21: 81 | call ga_zero(g_dipel_i) | 2 ...... 199 | call ga_zero(g_dim_r) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) dimqm_util.F:73:57: 67 | if (.not. rtdb_get(rtdb, 'dimqm:ldimqm', mt_log, 1, ldimqm)) | 2 ...... 73 | if (.not. rtdb_get(rtdb, 'dimpar:ndim', mt_int, 1, ndim)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). seeded_qmr_complex.F:128:37: 116 | if(.not.rtdb_get(rtdb,'seed:k'//dir//'c', mt_int, 1, k)) | 2 ...... 128 | $ mt_dcpl, 1, sinn)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/INTEGER(4)). seeded_qmr_complex.F:155:34: 154 | call ga_brdcst(msg_dimqm, sinn, mdtob(2), 0) | 2 155 | call ga_brdcst(msg_dimqm, cosn, mdtob(1), 0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). seeded_qmr_complex.F:292:41: 163 | call ga_add(ONE_C, g_work(1), dtmp, g_work(5), g_work(1)) | 2 ...... 292 | call ga_add(ONE_C, g_work(2), -ONE, g_work(6), g_work(6)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). dimqm_rohf.F:136:59: 44 | if(.not. rtdb_put(rtdb, 'dimqm:lfirst', mt_log, 1, lfirst)) | 2 ...... 136 | if (.not. rtdb_put(rtdb, 'dimqm:g_dim', mt_int, 1, g_dim)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). dim_grid_quadv0.F:279:24: 111 | if (.not.rtdb_get(rtdb,'dft:largenode', mt_log, 1, largenode)) | 2 ...... 279 | $ dbl_mb(k_dimxyz))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). dim_grid_quadv0.F:7:37: 7 | call dim_grid_quadv0_gen(rtdb, g_vdim, 1, 1, .false., 0, 1) | 1 Warning: Rank mismatch in argument 'g_vdim' at (1) (scalar and rank-1) dimqm_addop_uhf.F:454:33: 449 | $ g_dcv, 1, nbf, 1, nbf, | 2 ...... 454 | $ g_movecs, voff, nmo, 1, nbf, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) dimqm_addop_uhf.F:455:33: 450 | $ g_movecs, 1, nbf, 1, nclosed, | 2 ...... 455 | $ g_tmp1, 1, nbf, 1, nclosed, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) dimqm_addop_uhf.F:471:33: 449 | $ g_dcv, 1, nbf, 1, nbf, | 2 ...... 471 | $ g_movecs, voff, nmo, 1, nbf, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) dimqm_addop_uhf.F:472:33: 450 | $ g_movecs, 1, nbf, 1, nclosed, | 2 ...... 472 | $ g_tmp1, 1, nbf, 1, nclosed, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) dimqm_addop_uhf.F:979:33: 449 | $ g_dcv, 1, nbf, 1, nbf, | 2 ...... 979 | $ g_movecs, voff, nmo, 1, nbf, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) dimqm_addop_uhf.F:980:33: 450 | $ g_movecs, 1, nbf, 1, nclosed, | 2 ...... 980 | $ g_tmp1, 1, nbf, 1, nclosed, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) dimqm_addop_uhf.F:998:33: 449 | $ g_dcv, 1, nbf, 1, nbf, | 2 ...... 998 | $ g_movecs, voff, nmo, 1, nbf, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) dimqm_addop_uhf.F:999:33: 450 | $ g_movecs, 1, nbf, 1, nclosed, | 2 ...... 999 | $ g_tmp1, 1, nbf, 1, nclosed, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libdimqm.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libdimqm.a dimqm_input.o dimpar_input.o dimqm_prep.o dimqm_main.o dimqm_polarizability.o dimqm_f2d.o dimqm_iterative.o qmr_real.o qmr_complex.o matvecReal.o matvecComplex.o dimqm_EqmE.o t2.o pphilo.o dimqm_fldpot.o dimqm_EqmN.o dimqm_printAtomicDipoles.o dimqm_energy.o dimqm_printDipole.o dimqm_Dens2Dipoles.o dimqm_indDipoles.o dimqm_printAtoms.o dimqm_addop.o dimqm_lclfld.o seeded_qmr_real.o qmr_seed_real.o seeded_qmr_real_augment.o dimqm_tidy.o qmr_seed_complex.o seeded_qmr_complex.o dimqm_broadcast.o CubicSpline.o dim_fock_xc.o dim_getv.o dim_tabcd.o dim_eval_fnl.o dim_grid_quadv0.o dim_grid_quadv0a.o dim_grid_quadv0b.o dimqm_seeding.o dimqm_rohf.o dimqm_util.o dimqm_addop_uhf.o ar: creating /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libdimqm.a ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libdimqm.a Making libraries in fcidump Compiling fcidump_inp.F... Compiling task_fcidump.F... Compiling fcidump_header.F... task_fcidump.F:78:11: 50 | if (.not. rtdb_get(rtdb, 'fcidump:mos', mt_log, 1, molecorb)) | 2 ...... 78 | $ vir_frozen)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). task_fcidump.F:88:11: 73 | $ occ_frozen)) | 2 ...... 88 | $ .false.)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). fcidump_header.F:104:56: 86 | if (.not. rtdb_get(rtdb, 'charge', MT_DBL, 1, charge)) | 2 ...... 104 | if (.not. rtdb_get(rtdb, 'dft:mult', MT_INT, 1,mult)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libfcidump.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libfcidump.a fcidump_inp.o task_fcidump.o fcidump_header.o ar: creating /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libfcidump.a ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libfcidump.a Making libraries in gwmol Compiling gwmol.F... Compiling ga_chol_inv_seq.F... Compiling gw_input.F... Compiling gw_defaults.F... Compiling gw_init.F... Compiling gw_finalize.F... Compiling gw_memory.F... Compiling gw_vxc.F... Compiling gw_donewton.F... Compiling gw_cdgw.F... Compiling gw_cdgw_newton.F... Compiling gw_cdgw_buildin.F... Compiling gw_cdgw_graph.F... Compiling gw_analytic.F... Compiling gw_analytic_newton.F... Compiling gw_analytic_graph.F... gw_defaults.F:29:46: 20 | ok = rtdb_put(rtdb,'gw:evgw0',mt_log,1,.false.).and. | 2 ...... 29 | & rtdb_put(rtdb,'gw:eviter',mt_int,1,4).and. | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). gw_input.F:64:54: 62 | if (.not.rtdb_put(rtdb, 'gw:evgw0', mt_log, 1, .true.)) | 2 63 | $ call errquit('gw_input: rtdb_put failed', 100, RTDB_ERR) 64 | if (.not.rtdb_put(rtdb, 'gw:eviter', mt_int, 1, eviter)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). gw_input.F:146:26: 57 | 100 if (.not. inp_i(eviter)) then | 2 ...... 146 | if (.not. inp_i(noqp)) goto 8200 | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) gw_input.F:150:26: 57 | 100 if (.not. inp_i(eviter)) then | 2 ...... 150 | if (.not. inp_i(nvqp)) goto 8200 | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) gw_input.F:162:26: 57 | 100 if (.not. inp_i(eviter)) then | 2 ...... 162 | if (.not. inp_i(noqp)) goto 8200 | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) gw_input.F:166:26: 57 | 100 if (.not. inp_i(eviter)) then | 2 ...... 166 | if (.not. inp_i(nvqp)) goto 8200 | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) gw_cdgw_newton.F:87:28: 86 | call ga_brdcst(1038,nclusters,ma_sizeof(mt_int,1,mt_byte),0) | 2 87 | call ga_brdcst(1038,clusters, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) gw_cdgw_newton.F:173:32: 86 | call ga_brdcst(1038,nclusters,ma_sizeof(mt_int,1,mt_byte),0) | 2 ...... 173 | call ga_brdcst(1038,lvars,2*logs,0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). gw_cdgw_graph.F:200:32: 182 | call ga_brdcst(1038,lvars,2*logs,0) | 2 ...... 200 | call ga_brdcst(1038,eout,ma_sizeof(mt_dbl,1,mt_byte),0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). gw_analytic_graph.F:141:32: 128 | call ga_brdcst(1038,converged,logs,0) | 2 ...... 141 | call ga_brdcst(1038,eout,ma_sizeof(mt_dbl,1,mt_byte),0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). gw_init.F:83:56: 80 | if (.not.rtdb_get(pars%rtdb,'gw:init',mt_log,1,init)) | 2 ...... 83 | if (.not.rtdb_get(pars%rtdb,'dft:energy',mt_dbl,1,pars%escf)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). gw_analytic_newton.F:104:28: 103 | call ga_brdcst(1038,nclusters,ma_sizeof(mt_int,1,mt_byte),0) | 2 104 | call ga_brdcst(1038,clusters, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) gw_analytic_newton.F:204:32: 103 | call ga_brdcst(1038,nclusters,ma_sizeof(mt_int,1,mt_byte),0) | 2 ...... 204 | call ga_brdcst(1038,lvars,2*logs,0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). gw_init.F:325:34: 165 | call int_init(pars%rtdb, 1, cd_bas_han) | 2 ...... 325 | call int_init(pars%rtdb, 2, (/ao_bas_han, cd_bas_han/)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling gw_ri_init.F... Compiling gw_invdiag.F... Compiling gw_tools.F... Compiling gw_analytic_wmn.F... Compiling gw_analytic_sigmac.F... Compiling gw_analytic_addrpa.F... Compiling gw_analytic_ovscale.F... Compiling gw_analytic_rpa.F... Compiling gw_analytic_scalxpy.F... Compiling gw_analytic_sigmac_graph.F... Compiling gw_minres.F... Compiling gw_cdgw_buildrn_graph.F... Compiling gw_cdgw_buildiw.F... Compiling gw_cdgw_buildpi.F... Compiling gw_cdgw_buildin_graph.F... Compiling gw_cdgw_buildrn_minres.F... gw_cdgw_buildrn_minres.F:207:28: 173 | call ga_brdcst(1038,skip,ma_sizeof(mt_log,1,mt_byte),0) | 2 ...... 207 | call ga_brdcst(1038,vector,ma_sizeof(mt_dbl,nri,mt_byte),root) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). gw_minres.F:96:46: 96 | call gw_aprod(OV1,factor,x,y,-4d0,0d0,npoles,n) | 1 Warning: Rank mismatch in argument 'npoles' at (1) (scalar and rank-1) gw_minres.F:98:46: 98 | call gw_aprod(OV1,factor,x,y,-2d0,0d0,npoles,n) | 1 Warning: Rank mismatch in argument 'npoles' at (1) (scalar and rank-1) gw_minres.F:170:47: 170 | call gw_aprod(OV1,factor,v,y,4d0,0d0,npoles,n) | 1 Warning: Rank mismatch in argument 'npoles' at (1) (scalar and rank-1) gw_minres.F:172:47: 172 | call gw_aprod(OV1,factor,v,y,2d0,0d0,npoles,n) | 1 Warning: Rank mismatch in argument 'npoles' at (1) (scalar and rank-1) gw_minres.F:344:28: 291 | call ga_brdcst(1038,istop,ma_sizeof(mt_int,1,mt_byte),0) | 2 ...... 344 | call ga_brdcst(1038,x,ma_sizeof(mt_dbl,n,mt_byte),0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libgwmol.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libgwmol.a gwmol.o ga_chol_inv_seq.o gw_input.o gw_defaults.o gw_init.o gw_finalize.o gw_memory.o gw_vxc.o gw_donewton.o gw_cdgw.o gw_cdgw_buildin.o gw_cdgw_newton.o gw_cdgw_graph.o gw_analytic.o gw_analytic_newton.o gw_analytic_graph.o gw_ri_init.o gw_invdiag.o gw_tools.o gw_analytic_wmn.o gw_analytic_sigmac.o gw_analytic_addrpa.o gw_analytic_ovscale.o gw_analytic_rpa.o gw_analytic_scalxpy.o gw_analytic_sigmac_graph.o gw_minres.o gw_cdgw_buildrn_graph.o gw_cdgw_buildiw.o gw_cdgw_buildin_graph.o gw_cdgw_buildpi.o gw_cdgw_buildrn_minres.o ar: creating /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libgwmol.a ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libgwmol.a Making libraries in 64to32blas GNUmakefile:27: warning: overriding recipe for target 'sngl_to_dbl' ../config/makelib.h:307: warning: ignoring old recipe for target 'sngl_to_dbl' GNUmakefile:27: warning: overriding recipe for target 'dbl_to_sngl' ../config/makelib.h:307: warning: ignoring old recipe for target 'dbl_to_sngl' GNUmakefile:27: warning: overriding recipe for target '64_to_32' ../config/makelib.h:307: warning: ignoring old recipe for target '64_to_32' GNUmakefile:27: warning: overriding recipe for target '32_to_64' ../config/makelib.h:307: warning: ignoring old recipe for target '32_to_64' GNUmakefile:27: warning: overriding recipe for target 'sngl_to_dbl' ../config/makelib.h:307: warning: ignoring old recipe for target 'sngl_to_dbl' GNUmakefile:27: warning: overriding recipe for target 'dbl_to_sngl' ../config/makelib.h:307: warning: ignoring old recipe for target 'dbl_to_sngl' GNUmakefile:27: warning: overriding recipe for target '64_to_32' ../config/makelib.h:307: warning: ignoring old recipe for target '64_to_32' GNUmakefile:27: warning: overriding recipe for target '32_to_64' ../config/makelib.h:307: warning: ignoring old recipe for target '32_to_64' Compiling yscal.F... Compiling ycopy.F... Compiling ydot.F... Compiling ygemm.F... Compiling ygemv.F... Compiling iyamax.F... Compiling ygesv.F... Compiling ygesvd.F... Compiling yaxpy.F... Compiling yspsvx.F... Compiling yposv.F... Compiling ysyev.F... Compiling ysyevd.F... Compiling yger.F... Compiling yrot.F... Compiling ylaset.F... Compiling yswap.F... Compiling ygebak.F... Compiling ygebal.F... Compiling ynrm2.F... Compiling ylacpy.F... Compiling ylascl.F... Compiling ylange.F... Compiling ytrevc.F... Compiling yhseqr.F... Compiling yorghr.F... Compiling ygehrd.F... Compiling ysterf.F... Compiling ylarnv.F... Compiling ylagtf.F... Compiling ylagts.F... Compiling yasum.F... Compiling ypotri.F... Compiling ypotrf.F... Compiling ysygv.F... Compiling ygeev.F... Compiling ygeevx.F... Compiling ygels.F... Compiling ygelss.F... Compiling ygtsv.F... Compiling ypftrf.F... Compiling ypftri.F... Compiling ytfsm.F... Compiling ygetrf.F... Compiling ygetri.F... Compiling ygetrs.F... Compiling ifily.F... Compiling jaxpy.F... Compiling jscal.F... Compiling jgemm.F... Compiling jheev.F... Compiling jcopy.F... Compiling jdotc.F... Compiling ijamax.F... Compiling jgesvd.F... Compiling jgeev.F... Compiling jgetrs.F... Compiling jgetrf.F... Compiling jlacpy.F... Compiling ysfrk.F... Compiling ysysv.F... Compiling ysytrf.F... Compiling ysytrs.F... Compiling ysymm.F... Compiling ysymv.F... Compiling ysyr2k.F... Compiling ytrtri.F... Compiling ytrmm.F... Compiling jlacp2.F... Compiling ysyrk.F... Compiling jsyrk.F... Compiling jsysv.F... Compiling jsytrf.F... GNUmakefile:27: warning: overriding recipe for target 'sngl_to_dbl' ../config/makelib.h:307: warning: ignoring old recipe for target 'sngl_to_dbl' GNUmakefile:27: warning: overriding recipe for target 'dbl_to_sngl' ../config/makelib.h:307: warning: ignoring old recipe for target 'dbl_to_sngl' GNUmakefile:27: warning: overriding recipe for target '64_to_32' ../config/makelib.h:307: warning: ignoring old recipe for target '64_to_32' GNUmakefile:27: warning: overriding recipe for target '32_to_64' ../config/makelib.h:307: warning: ignoring old recipe for target '32_to_64' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/lib64to32.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/lib64to32.a yscal.o ycopy.o ydot.o ygemm.o ygemv.o iyamax.o ygesv.o ygesvd.o yaxpy.o yspsvx.o yposv.o ysyev.o ysyevd.o yger.o yrot.o ylaset.o yswap.o ygebak.o ygebal.o ynrm2.o ylacpy.o ylascl.o ylange.o ytrevc.o yhseqr.o yorghr.o ygehrd.o ysterf.o ylarnv.o ylagtf.o ylagts.o yasum.o ypotri.o ypotrf.o ysygv.o ygeev.o ygeevx.o ygels.o ygelss.o ygtsv.o ypftrf.o ypftri.o ytfsm.o ygetrf.o ygetri.o ygetrs.o ifily.o jscal.o jaxpy.o jgemm.o jheev.o jcopy.o jdotc.o ijamax.o jgesvd.o jgeev.o jgetrs.o jgetrf.o jlacpy.o ysfrk.o ysysv.o ysytrf.o ysytrs.o ysymm.o ysymv.o ysyr2k.o ytrmm.o ytrtri.o jlacp2.o ysyrk.o jsyrk.o jsysv.o jsytrf.o ar: creating /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/lib64to32.a ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/lib64to32.a make nwchem.o stubs.o ***warning LIBMPI ignored since FORCE_MPI_ENV not set*** ***warning MPI_LIB ignored since FORCE_MPI_ENV not set*** ***warning MPI_INCLUDE ignored since FORCE_MPI_ENV not set*** gfortran -g -O2 -ffast-math -fno-aggressive-loop-optimizations -fno-tree-dominator-opts -std=legacy -m32 -ffloat-store -g -O2 -g -fno-aggressive-loop-optimizations -fno-tree-dominator-opts -g -O0 -I. -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/build/reproducible-path/nwchem-7.2.3/build-mpich/src/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -DLINUX -DGFORTRAN -DGCC46 -DCHKUNDFLW -DGCC4 -DSCALAPACK -DPARALLEL_DIAG -DBLAS_NOTHREADS -DCOMPILATION_DATE="'`date +%a_%b_%d_%H:%M:%S_%Y`'" -DCOMPILATION_DIR="'/build/reproducible-path/nwchem-7.2.3/build-mpich'" -DNWCHEM_BRANCH="'7.2.3'" -c -o nwchem.o nwchem.F gfortran -g -O2 -ffast-math -fno-aggressive-loop-optimizations -fno-tree-dominator-opts -std=legacy -m32 -ffloat-store -g -O2 -g -fno-aggressive-loop-optimizations -fno-tree-dominator-opts -g -O0 -I. -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/build/reproducible-path/nwchem-7.2.3/build-mpich/src/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -DLINUX -DGFORTRAN -DGCC46 -DCHKUNDFLW -DGCC4 -DSCALAPACK -DPARALLEL_DIAG -DBLAS_NOTHREADS -DCOMPILATION_DATE="'`date +%a_%b_%d_%H:%M:%S_%Y`'" -DCOMPILATION_DIR="'/build/reproducible-path/nwchem-7.2.3/build-mpich'" -DNWCHEM_BRANCH="'7.2.3'" -c -o stubs.o stubs.F gfortran -g -O2 -ffast-math -fno-aggressive-loop-optimizations -fno-tree-dominator-opts -std=legacy -m32 -ffloat-store -Xlinker --export-dynamic -L/build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX -L/usr/lib/i386-linux-gnu/mpich/lib -o /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/nwchem nwchem.o stubs.o -lnwctask -lccsd -lmcscf -lselci -lmp2 -lmoints -lstepper -ldriver -loptim -lnwdft -lgradients -lcphf -lesp -lddscf -ldangchang -lguess -lhessian -lvib -lnwcutil -lrimp2 -lproperty -lsolvation -lnwints -lprepar -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot -lnwpython -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltce -lbq -lmm -lcons -lperfm -ldntmc -lccca -ldimqm -lfcidump -lgwmol -lnwcutil -lga-mpich -lscalapack-mpich -llapack -lblas -larmci-mpich -larmci-mpich -lpeigs -lperfm -lcons -lbq -lnwcutil -lscalapack-mpich -l64to32 "-llapack" -lblas -llapack -larmci-mpich -lpthread -lm -lnwcutil -L/usr/lib/python3.12/config-3.12-i386-linux-gnu -L/usr/lib/i386-linux-gnu -lpython3.12 -ldl -lm -L/usr/lib/i386-linux-gnu/mpich/lib -lmpichfort -lmpich -lhwloc /bin/rm -f nwchem.o stubs.o all is built make[2]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src' make[2]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/util' Compiling util_module_avail.F... Compiling util_version.F... Compiling util_nwchem_version.F... Compiling util_scalapack_info.F... Making all in md5 make[3]: Nothing to be done for '/build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwcutil.a'. Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwcutil.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwcutil.a util_module_avail.o util_version.o util_nwchem_version.o util_scalapack_info.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwcutil.a make[2]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/util' make[2]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src' ***warning LIBMPI ignored since FORCE_MPI_ENV not set*** ***warning MPI_LIB ignored since FORCE_MPI_ENV not set*** ***warning MPI_INCLUDE ignored since FORCE_MPI_ENV not set*** make nwchem.o stubs.o ***warning LIBMPI ignored since FORCE_MPI_ENV not set*** ***warning MPI_LIB ignored since FORCE_MPI_ENV not set*** ***warning MPI_INCLUDE ignored since FORCE_MPI_ENV not set*** gfortran -g -O2 -ffast-math -fno-aggressive-loop-optimizations -fno-tree-dominator-opts -std=legacy -m32 -ffloat-store -g -O2 -g -fno-aggressive-loop-optimizations -fno-tree-dominator-opts -g -O0 -I. -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/build/reproducible-path/nwchem-7.2.3/build-mpich/src/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -DLINUX -DGFORTRAN -DGCC46 -DCHKUNDFLW -DGCC4 -DSCALAPACK -DPARALLEL_DIAG -DBLAS_NOTHREADS -DCOMPILATION_DATE="'`date +%a_%b_%d_%H:%M:%S_%Y`'" -DCOMPILATION_DIR="'/build/reproducible-path/nwchem-7.2.3/build-mpich'" -DNWCHEM_BRANCH="'7.2.3'" -c -o nwchem.o nwchem.F gfortran -g -O2 -ffast-math -fno-aggressive-loop-optimizations -fno-tree-dominator-opts -std=legacy -m32 -ffloat-store -g -O2 -g -fno-aggressive-loop-optimizations -fno-tree-dominator-opts -g -O0 -I. -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/build/reproducible-path/nwchem-7.2.3/build-mpich/src/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -DLINUX -DGFORTRAN -DGCC46 -DCHKUNDFLW -DGCC4 -DSCALAPACK -DPARALLEL_DIAG -DBLAS_NOTHREADS -DCOMPILATION_DATE="'`date +%a_%b_%d_%H:%M:%S_%Y`'" -DCOMPILATION_DIR="'/build/reproducible-path/nwchem-7.2.3/build-mpich'" -DNWCHEM_BRANCH="'7.2.3'" -c -o stubs.o stubs.F gfortran -g -O2 -ffast-math -fno-aggressive-loop-optimizations -fno-tree-dominator-opts -std=legacy -m32 -ffloat-store -Xlinker --export-dynamic -L/build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX -L/usr/lib/i386-linux-gnu/mpich/lib -o /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/nwchem nwchem.o stubs.o -lnwctask -lccsd -lmcscf -lselci -lmp2 -lmoints -lstepper -ldriver -loptim -lnwdft -lgradients -lcphf -lesp -lddscf -ldangchang -lguess -lhessian -lvib -lnwcutil -lrimp2 -lproperty -lsolvation -lnwints -lprepar -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot -lnwpython -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltce -lbq -lmm -lcons -lperfm -ldntmc -lccca -ldimqm -lfcidump -lgwmol -lnwcutil -lga-mpich -lscalapack-mpich -llapack -lblas -larmci-mpich -larmci-mpich -lpeigs -lperfm -lcons -lbq -lnwcutil -lscalapack-mpich -l64to32 "-llapack" -lblas -llapack -larmci-mpich -lpthread -lm -lnwcutil -L/usr/lib/python3.12/config-3.12-i386-linux-gnu -L/usr/lib/i386-linux-gnu -lpython3.12 -ldl -lm -L/usr/lib/i386-linux-gnu/mpich/lib -lmpichfort -lmpich -lhwloc link is built make[2]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src' make[1]: Leaving directory '/build/reproducible-path/nwchem-7.2.3' debian/rules override_dh_auto_test make[1]: Entering directory '/build/reproducible-path/nwchem-7.2.3' dh_testdir for mpi_flavor in mpich; do \ export NWCHEM_TOP=/build/reproducible-path/nwchem-7.2.3/build-${mpi_flavor}; \ export NWCHEM_BASIS_LIBRARY=${NWCHEM_TOP}/src/basis/libraries/; \ export NWCHEM_NWPW_LIBRARY=${NWCHEM_TOP}/src/nwpw/libraryps/; \ export RUNTESTS=${NWCHEM_TOP}/QA/runtests.mpi.unix; \ export NWCHEM_EXECUTABLE=${NWCHEM_TOP}/bin/LINUX/nwchem}; \ (cd /build/reproducible-path/nwchem-7.2.3/build-${mpi_flavor}/QA && if [ "" = "yes" ]; then \ ../debian/testsuite all; \ else \ ../debian/testsuite; \ fi); \ done Running tests/dft_he2+/dft_he2+ cleaning scratch copying input and verified output files running nwchem (/build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/nwchem) with 1 processors verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations OK Running tests/qmmm_grad0/qmmm_grad0 cleaning scratch copying input and verified output files running nwchem (/build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/nwchem) with 1 processors verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations OK Running tests/auh2o/auh2o cleaning scratch copying input and verified output files running nwchem (/build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/nwchem) with 1 processors verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations OK Running tests/autosym/autosym cleaning scratch copying input and verified output files running nwchem (/build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/nwchem) with 1 processors verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations OK Running tests/h2mp2/h2mp2 cleaning scratch copying input and verified output files running nwchem (/build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/nwchem) with 1 processors verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations OK Running tests/h2o/h2o cleaning scratch copying input and verified output files running nwchem (/build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/nwchem) with 1 processors verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations OK Running tests/hess_h2o/hess_h2o cleaning scratch copying input and verified output files running nwchem (/build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/nwchem) with 1 processors verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations OK Running tests/prop_h2o/prop_h2o cleaning scratch copying input and verified output files running nwchem (/build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/nwchem) with 1 processors verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations OK Running tests/geom_zmatrix/geom_zmatrix cleaning scratch copying input and verified output files running nwchem (/build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/nwchem) with 1 processors verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations OK Running tests/rimp2_ne/rimp2_ne cleaning scratch copying input and verified output files running nwchem (/build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/nwchem) with 1 processors verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations OK Running tests/small_intchk/small_intchk cleaning scratch copying input and verified output files running nwchem (/build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/nwchem) with 1 processors verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations OK Running tests/tagcheck/tagcheck cleaning scratch copying input and verified output files running nwchem (/build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/nwchem) with 1 processors verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations OK Running tests/testtab/testtab cleaning scratch copying input and verified output files running nwchem (/build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/nwchem) with 1 processors verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations OK Running tests/h2o_dk/h2o_dk cleaning scratch copying input and verified output files running nwchem (/build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/nwchem) with 1 processors verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations OK Running tests/cosmo_h2o/cosmo_h2o cleaning scratch copying input and verified output files running nwchem (/build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/nwchem) with 1 processors verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations OK Running tests/ch5n_nbo/ch5n_nbo cleaning scratch copying input and verified output files running nwchem (/build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/nwchem) with 1 processors verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations OK Running tests/h2s_finite/h2s_finite cleaning scratch copying input and verified output files running nwchem (/build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/nwchem) with 1 processors verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations OK Running tests/pyqa3/pyqa3 cleaning scratch copying input and verified output files running nwchem (/build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/nwchem) with 1 processors verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations OK Running tests/startag/startag cleaning scratch copying input and verified output files running nwchem (/build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/nwchem) with 1 processors verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations OK Running tests/esp/esp cleaning scratch copying input and verified output files running nwchem (/build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/nwchem) with 1 processors verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations ESP charges match Running tests/esp_uhf/esp_uhf cleaning scratch copying input and verified output files running nwchem (/build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/nwchem) with 1 processors verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations ESP comparison failed --- esp_temp.ok.q 2025-12-12 21:44:17.418309812 +1400 +++ esp_temp.q 2025-12-12 21:44:17.522309812 +1400 @@ -1,10 +1,10 @@ 9 5 - C -0.0000 -0.0000 -nan -nan -nan -nan -nan -nan - H -0.0000 -0.0000 -nan -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 - H -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 - H -0.0000 -0.0000 -nan -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 - C -nan -0.0000 -nan -0.0000 -nan -nan -nan -nan - H -nan -0.0000 -nan -nan -nan -nan -nan -0.0000 - H -nan -0.0000 -0.0000 -nan -nan -nan -nan -0.0000 - S -nan -nan -nan -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 - H -0.0000 -nan -nan -nan -nan -nan -nan -nan + C 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nan nan nan nan nan nan nan Running tests/dft_bsse/dft_bsse cleaning scratch copying input and verified output files running nwchem (/build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/nwchem) with 1 processors verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations OK Running tests/dplot_dft/dplot_dft cleaning scratch copying input and verified output files running nwchem (/build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/nwchem) with 1 processors verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations OK Running tests/dft_meta/dft_meta cleaning scratch copying input and verified output files running nwchem (/build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/nwchem) with 1 processors verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations OK Running tests/dft_mpwb1khf/dft_mpwb1khf cleaning scratch copying input and verified output files running nwchem (/build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/nwchem) with 1 processors verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations OK Running tests/prop_uhf_h2o/prop_uhf_h2o cleaning scratch copying input and verified output files running nwchem (/build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/nwchem) with 1 processors verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations OK Running tests/et_zn_dimer/et_zn_dimer cleaning scratch copying input and verified output files running nwchem (/build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/nwchem) with 1 processors verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations OK Running tests/vectors_rotate/vectors_rotate cleaning scratch copying input and verified output files running nwchem (/build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/nwchem) with 1 processors verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations OK Running tests/sad_ch3hf/sad_ch3hf cleaning scratch copying input and verified output files running nwchem (/build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/nwchem) with 1 processors verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations OK Running tests/band/band cleaning scratch copying input and verified output files running nwchem (/build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/nwchem) with 1 processors verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations OK Running tests/pspw/pspw cleaning scratch copying input and verified output files running nwchem (/build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/nwchem) with 1 processors verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations OK Running tests/pspw_stress/pspw_stress cleaning scratch copying input and verified output files running nwchem (/build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/nwchem) with 1 processors verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations OK Running tests/mcscf_ch2/mcscf_ch2 cleaning scratch copying input and verified output files running nwchem (/build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/nwchem) with 1 processors verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations OK Running tests/dft_li2freq/dft_li2freq cleaning scratch copying input and verified output files running nwchem (/build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/nwchem) with 1 processors verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations OK Running tests/n2_ccsd/n2_ccsd cleaning scratch copying input and verified output files running nwchem (/build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/nwchem) with 1 processors verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations OK Running tests/tce_ccsd_t_h2o/tce_ccsd_t_h2o cleaning scratch copying input and verified output files running nwchem (/build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/nwchem) with 1 processors verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations OK Running tests/tddft_h2o/tddft_h2o cleaning scratch copying input and verified output files running nwchem (/build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/nwchem) with 1 processors verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations OK Running tests/rt_tddft_dimer_charge/rt_tddft_dimer_charge cleaning scratch copying input and verified output files running nwchem (/build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/nwchem) with 1 processors verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations OK Running tests/tce_eaccsd_ozone/tce_eaccsd_ozone cleaning scratch copying input and verified output files running nwchem (/build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/nwchem) with 1 processors verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations OK Running tests/tce_ipccsd_f2/tce_ipccsd_f2 cleaning scratch copying input and verified output files running nwchem (/build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/nwchem) with 1 processors verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations OK Running tests/tce_hyperpolar_ccsd_small/tce_hyperpolar_ccsd_small cleaning scratch copying input and verified output files running nwchem (/build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/nwchem) with 1 processors verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations OK Running tests/mp2_scs_n2/mp2_scs_n2 cleaning scratch copying input and verified output files running nwchem (/build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/nwchem) with 1 processors verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations OK Running tests/tddftgrad_n2_uks/tddftgrad_n2_uks cleaning scratch copying input and verified output files running nwchem (/build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/nwchem) with 1 processors verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations OK Running tests/tddftgrad_ch2o/tddftgrad_ch2o cleaning scratch copying input and verified output files running nwchem (/build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/nwchem) with 1 processors verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations OK Running tests/water/water_md cleaning scratch copying input and verified output files running nwchem (/build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/nwchem) with 1 processors verifying nwout ...... skipped verifying test ....... completed Running tests/water/water_pme cleaning scratch copying input and verified output files running nwchem (/build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/nwchem) with 1 processors verifying nwout ...... skipped verifying test ....... completed Running tests/pspw_md/pspw_md cleaning scratch copying input and verified output files running nwchem (/build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/nwchem) with 1 processors verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations failed @@@ Comparison of Output Files @@ -6,8 +6,8 @@ Total PSPW energy : -13.74176 == 0.000 0.000 0.000 -Total PSPW energy : -14.32394 +Total PSPW energy : -14.32395 Effective nuclear repulsion energy (a.u.) 85.91 Total PSPW energy : -14.27678 Total PSPW energy : -14.33590 Total PSPW energy : -14.25267 -Total PSPW energy : -14.38970 +Total PSPW energy : -14.38971 @@@ Paste beginning of Output File argument 1 = /build/reproducible-path/nwchem-7.2.3/build-mpich/QA/tests/pspw_md/pspw_md.nw ============================== echo of input deck ============================== echo title SiC2-MD start SiC2-MD memory global 12 mb stack 12 mb heap 15 mb set nwpw:cutoff_boot_psi .false. geometry units au noautosym Si 0.000000000 2.00000000 0.00000000 mass 28.0 C 1.2400000000 0.00000000 0.00000000 C -1.2400000000 0.00000000 0.00000000 end PSPW #******* Generate a Pseudopotential for Carbon ********************** PSP_GENERATOR pseudopotential_filename: C.psp # C.psp is the name of the datafile # generated element: C # label used for the carbon atom charge: 6.0 # nuclear charge of carbon atom mass_number: 12.0 # mass (a.u.) of carbon atom solver_type: pauli # Pauli or Schrodinger op pseudopotential_type: hamann # Hamann and Troullier-Martins options # available atomic_filling: 1 2 # Ncore and Nvalence states 1 s 2.0 # core state 1s^2 2 s 2.0 # valence state 2s^2 2 p 2.0 # valence state 2p^2 cutoff: 3 # number of cutoff values s 0.80 # cutoff value for Vs p 0.85 # cutoff value for Vp d 0.85 # cutoff value for Vd END #******* Generate a Pseudopotential for Silicon ********************** PSP_GENERATOR pseudopotential_filename: Si.psp # Si.psp is the name of the datafile # generated element: Si # label used for the carbon atom charge: 14.0 # nuclear charge of carbon atom mass_number: 28.0 # mass (a.u.) of carbon atom solver_type: pauli # Pauli or Schrodinger op pseudopotential_type: hamann # Hamann and Troullier-Martins options atomic_filling: 3 2 # Ncore and Nvalence states 1 s 2.0 # core state 1s^2 2 s 2.0 # coren state 2s^2 2 p 6.0 # coren state 2p^2 3 s 2.0 # valence state 3s^2 3 p 2.0 # valence state 3p^2 END ANALYSIS psp_filename: C.psp psp_filename: Si.psp END #**** define a simulation cell ***** SIMULATION_CELL cell_name: small boundry_conditions: periodic lattice_vectors: 20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0 ngrid: 24 24 24 END END PSPW #******* Generate a Formmatted pseudopotential for carbon ***** PSP_FORMATTER cell_name: small psp_filename: C.psp formatted_filename: C.vpp locp: 0 END END task pspw psp_formatter PSPW #******* Generate a Formmatted pseudopotential for silicon***** PSP_FORMATTER cell_name: small psp_filename: Si.psp formatted_filename: Si.vpp END END task pspw psp_formatter PSPW #******* Generate a initial wavefunction based on planewaves **** WAVEFUNCTION_INITIALIZER restricted wavefunction_filename: sic2.00.elc cell_name: small up_filling: 6 0 0 0 0 0 1 0 -1 1 -1 0 -1 1 1 1 -1 1 -1 -1 +1 0 2 0 -1 END END task pspw wavefunction_initializer PSPW #***** optimize the wavefunctions ******** STEEPEST_DESCENT cell_name: small formatted_filename: C.vpp formatted_filename: Si.vpp input_wavefunction_filename: sic2.00.elc output_wavefunction_filename: sic2.00.elc fake_mass: 400000.0d0 time_step: 51.8d0 loop: 10 10 tolerances: 1.0d-9 1.0d-9 1.0d-4 energy_cutoff: 21.0d0 wavefunction_cutoff: 21.0d0 Mulliken END cpmd_properties END task pspw steepest_descent #***** Setup conjugate gradient code **** PSPW CONJUGATE_GRADIENT cell_name: small formatted_filename: C.vpp formatted_filename: Si.vpp input_wavefunction_filename: sic2.00.elc output_wavefunction_filename: sic2.00.elc loop: 25 100 Mulliken tolerances: 1.0d-12 1.0d-9 1.0d-4 END END task pspw energy task pspw steepest_descent #******* Generate a initial wavefunction based on planewaves **** PSPW V_WAVEFUNCTION_INITIALIZER restricted up_filling: 6 v_wavefunction_filename: sic2.00.velc cell_name: small END END TASK PSPW v_wavefunction_initializer PSPW #***** optimize the wavefunctions and ion positions ******** Car-Parrinello cell_name: small formatted_filename: C.vpp formatted_filename: Si.vpp input_wavefunction_filename: sic2.00.elc output_wavefunction_filename: sic2.01.elc input_v_wavefunction_filename: sic2.00.velc output_v_wavefunction_filename: sic2.01.velc fake_mass: 500.0d0 time_step: 5.0d0 loop: 10 10 scaling: 1.0d0 1.0d0 energy_cutoff: 21.0d0 wavefunction_cutoff: 21.0d0 xyz_filename: sic2.energy.xyz Mulliken omotion_filename: sic2.energy.omov END END task pspw Car-Parrinello geometry units au noautosym Si 0.000000000 2.00000000 0.00000000 mass 28.0 C 1.2400000000 0.00000000 0.00000000 C -1.2400000000 0.00000000 0.00000000 end PSPW #***** optimize the wavefunctions and ion positions ******** Car-Parrinello cell_name: small formatted_filename: C.vpp formatted_filename: Si.vpp input_wavefunction_filename: sic2.00.elc output_wavefunction_filename: sic2.01.elc input_v_wavefunction_filename: sic2.00.velc output_v_wavefunction_filename: sic2.01.velc fake_mass: 500.0d0 time_step: 5.0d0 loop: 10 10 scaling: 1.0d0 1.0d0 energy_cutoff: 21.0d0 wavefunction_cutoff: 21.0d0 xyz_filename: sic2.hoover.xyz Mulliken Nose-Hoover: #Nose-Hoover: 100.0 298.15 100.0 298.15 omotion_filename: sic2.hoover.omov END END task pspw Car-Parrinello ########################################### ######## testing constraints ############## ########################################### ### fixed atom contraints ### set geometry:actlist 1 3 task pspw Car-Parrinello set geometry:actlist 1:3 #release fixed atom constraint ### shake contraints ### set nwpw:shake_constraint "1 2 L 2.60000" task pspw Car-Parrinello set nwpw:shake_constraint "1 2 L 3.00000" task pspw Car-Parrinello ================================================================================ Northwest Computational Chemistry Package (NWChem) 7.2.3 -------------------------------------------------------- Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 Copyright (c) 1994-2022 Pacific Northwest National Laboratory Battelle Memorial Institute NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file ACKNOWLEDGMENT -------------- This software and its documentation were developed at the EMSL at Pacific Northwest National Laboratory, a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy Office of Biological and Environmental Research, Office of Basic Energy Sciences, and the Office of Advanced Scientific Computing. Job information --------------- hostname = i-capture-the-hostname program = /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/nwchem date = Fri Dec 12 22:19:39 2025 compiled = Fri_Dec_12_21:40:52_2025 source = /build/reproducible-path/nwchem-7.2.3/build-mpich nwchem branch = 7.2.3 nwchem revision = N/A ga revision = N/A use scalapack = T input = /build/reproducible-path/nwchem-7.2.3/build-mpich/QA/tests/pspw_md/pspw_md.nw prefix = SiC2-MD. data base = ./SiC2-MD.db status = startup nproc = 1 time left = -1s Memory information ------------------ heap = 1966079 doubles = 15.0 Mbytes stack = 1572864 doubles = 12.0 Mbytes global = 1572864 doubles = 12.0 Mbytes (distinct from heap & stack) total = 5111807 doubles = 39.0 Mbytes verify = yes hardfail = no Directory information --------------------- 0 permanent = . 0 scratch = . NWChem Input Module ------------------- SiC2-MD ------- ------ auto-z ------ no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 Geometry "geometry" -> "" ------------------------- Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Si 14.0000 0.00000000 0.92307692 0.00000000 2 C 6.0000 1.24000000 -1.07692308 0.00000000 3 C 6.0000 -1.24000000 -1.07692308 0.00000000 Atomic Mass ----------- Si 28.000000 C 12.000000 Effective nuclear repulsion energy (a.u.) 85.9079551361 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 1.24527 2 Stretch 1 3 1.24527 3 Stretch 2 3 1.31236 4 Bend 1 2 3 58.20109 5 Bend 1 3 2 58.20109 6 Bend 2 1 3 63.59783 XYZ format geometry ------------------- 3 geometry Si 0.00000000 0.48847131 0.00000000 C 0.65617979 -0.56988319 0.00000000 C -0.65617979 -0.56988319 0.00000000 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | a.u. ------------------------------------------------------------------------------ 2 C | 1 Si | 2.35321 | 2.35321 3 C | 1 Si | 2.35321 | 2.35321 3 C | 2 C | 2.48000 | 2.48000 ------------------------------------------------------------------------------ number of included internuclear distances: 3 ============================================================================== ============================================================================== internuclear angles ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ 2 C | 1 Si | 3 C | 63.60 2 C | 1 Si | 3 C | 63.60 3 C | 1 Si | 2 C | 63.60 ------------------------------------------------------------------------------ number of included internuclear angles: 3 ============================================================================== >>>> PSPW Serial Module - 1d pseudopotential solver <<<< All electron atom solver Atom name: C Zcharge : 6.000000e+00 Amass : 1.200000e+01 Ncore : 1 Nvalence : 2 : restricted calculation ------ Solver information ------ solver type : Pauli hartree type : On exchange type : Dirac alpha : 0.666667 correlation type : Vosko parameterization Solver iterations: 22 ------- Grid information ------- Zcharge : 6.000000e+00 amesh : 1.005000e+00 R_max : 4.467913e+01 Ngrid : 2785 ------------------------------------------------------------ n l population Eigenvalue Outer Peak 1 s 2.00 -9.952135e+00 1.743589e-01 2 s 2.00 -5.012954e-01 1.213506e+00 2 p 2.00 -1.990710e-01 1.189537e+00 ------------------------------------------------------------ electronic charge = -6.000000e+00 electronic core charge = -2.000000e+00 total atom charge = -9.388046e-13 Total E = -3.744197e+01 E_Hartree = 1.763555e+01 = 3.527111e+01 E_exchange = -4.358252e+00 = -5.811003e+00 E_correlation = -3.729106e-01 = -4.187471e-01 Hamann pseudopotential check l rcore rmatch E in E psp norm test slope test 0 0.800000 1.978409 -0.501295 -0.501295 1.000000 1.000007 1 0.850000 2.175060 -0.199071 -0.199071 1.000000 1.000008 2 0.850000 2.121490 -0.199071 -0.199071 1.000000 1.000000 Hamann pseudopotential extra states l n E psp PSP solver information Atom name: C Zcharge : 4.000000e+00 Nvalence : 3 : restricted calculation ------ Solver information ------ solver type : Hamann hartree type : On exchange type : Dirac alpha : 0.666667 correlation type : Vosko parameterization ---------------------------------------------------------------------------- n l population Ecut Rcut Outer Peak 1 s 2.00 -5.012954e-01 8.000000e-01 1.225672e+00 2 p 2.00 -1.990710e-01 8.500000e-01 1.050089e+00 3 d 0.00 -1.990710e-01 8.500000e-01 4.467913e+01 ---------------------------------------------------------------------------- Pseudopotential ion charge = 4.000000 Pseudopotential electronic charge= -4.000000 Pseudopotential atom charge = -0.000000 Total E = -5.339938e+00 E_Hartree = 4.359439e+00 = 8.718878e+00 E_exchange = -1.176866e+00 = -1.569155e+00 E_correlation = -1.935145e-01 = -2.214593e-01 Outputing pseudowavefunctions: ./C.psw.plt Outputing pseudopotentials: ./C.psp.plt Creating datafile for Kleinman-Bylander input: ./C.psp + Appending pseudopotentials: s thru d + Appending pseudowavefunctions and aewavefunctions: s thru d Outputing all-electron wavefunctions: ./C.1s ./C.2s ./C.2p ./C.3d Outputing atom density: ./C.dns.plt Outputing core density: ./C.cdns.plt Outputing core density gradient: ./C.cddns.plt Outputing semicore density: ./C.sdns.plt Outputing semicore density gradient: ./C.sddns.plt Outputing all-electron potential(non-screened): ./C.pot.plt >>> JOB COMPLETED AT Fri Dec 12 22:19:40 2025 <<< >>>> PSPW Serial Module - 1d pseudopotential solver <<<< All electron atom solver Atom name: Si Zcharge : 1.400000e+01 Amass : 2.800000e+01 Ncore : 3 Nvalence : 2 : restricted calculation ------ Solver information ------ solver type : Pauli hartree type : On exchange type : Dirac alpha : 0.666667 correlation type : Vosko parameterization Solver iterations: 24 ------- Grid information ------- Zcharge : 1.400000e+01 amesh : 1.005000e+00 R_max : 4.470524e+01 Ngrid : 2955 ------------------------------------------------------------ n l population Eigenvalue Outer Peak 1 s 2.00 -6.535740e+01 7.252218e-02 2 s 2.00 -5.098976e+00 4.545499e-01 2 p 6.00 -3.513807e+00 3.855685e-01 3 s 2.00 -3.998215e-01 1.765023e+00 3 p 2.00 -1.529635e-01 2.144010e+00 ------------------------------------------------------------ electronic charge = -1.400000e+01 electronic core charge = -1.000000e+01 total atom charge = 1.261213e-13 Total E = -2.888262e+02 E_Hartree = 1.320216e+02 = 2.640433e+02 E_exchange = -1.854621e+01 = -2.472829e+01 E_correlation = -1.054685e+00 = -1.169188e+00 Hamann pseudopotential check l rcore rmatch E in E psp norm test slope test 0 1.059014 2.710389 -0.399821 -0.399821 1.000000 1.000005 1 1.286406 3.460738 -0.152964 -0.152964 1.000000 1.000004 2 1.286406 3.211277 -0.152964 -0.152964 1.000000 1.000000 Hamann pseudopotential extra states l n E psp PSP solver information Atom name: Si Zcharge : 4.000000e+00 Nvalence : 3 : restricted calculation ------ Solver information ------ solver type : Hamann hartree type : On exchange type : Dirac alpha : 0.666667 correlation type : Vosko parameterization ---------------------------------------------------------------------------- n l population Ecut Rcut Outer Peak 1 s 2.00 -3.998215e-01 1.059014e+00 1.773848e+00 2 p 2.00 -1.529635e-01 1.286406e+00 2.144010e+00 3 d 0.00 -1.529635e-01 1.286406e+00 4.470524e+01 ---------------------------------------------------------------------------- Pseudopotential ion charge = 4.000000 Pseudopotential electronic charge= -4.000000 Pseudopotential atom charge = 0.000000 Total E = -3.749888e+00 E_Hartree = 2.936877e+00 = 5.873754e+00 E_exchange = -8.005235e-01 = -1.067365e+00 E_correlation = -1.635775e-01 = -1.892953e-01 Outputing pseudowavefunctions: ./Si.psw.plt Outputing pseudopotentials: ./Si.psp.plt Creating datafile for Kleinman-Bylander input: ./Si.psp + Appending pseudopotentials: s thru d + Appending pseudowavefunctions and aewavefunctions: s thru d Outputing all-electron wavefunctions: ./Si.1s ./Si.2s ./Si.2p ./Si.3s ./Si.3p ./Si.3d Outputing atom density: ./Si.dns.plt Outputing core density: ./Si.cdns.plt Outputing core density gradient: ./Si.cddns.plt Outputing semicore density: ./Si.sdns.plt Outputing semicore density gradient: ./Si.sddns.plt Outputing all-electron potential(non-screened): ./Si.pot.plt >>> JOB COMPLETED AT Fri Dec 12 22:19:41 2025 <<< == C.psp expansion coefficients == ATOM S P D F C : 0.68653E+00 0.19338E+01 == Si.psp expansion coefficients == ATOM S P D F Si : 0.21344E+00 0.34796E+00 >>>> PSPW parallel Module - psp_formatter <<<< Formatting rtdb psp inputblock: kbppa 1 of 1 ******************************************** * * * KBPPV3 - Pseudopotential Formatter * * * * version last updated 4/15/99 * * * * This code was written by Eric J. Bylaska * * and was based upon algorithms and code * * developed by the group of * * Prof. John H. Weare * ******************************************** >>> JOB STARTED AT Fri Dec 12 22:19:42 2025 <<< Pseudpotential Data ------------------- atom :C charge : 4.0000000000000000 mass no. : 12.000000000000000 highest angular component : 2 highest angular component used : 2 local potential used : 0 cutoffs: 0.800 0.850 0.850 Simulation Cell --------------- boundry: periodic ngrid : 24 24 24 unita : 20.000 0.000 0.000 0.000 20.000 0.000 0.000 0.000 20.000 >>> JOB COMPLETED AT Fri Dec 12 22:19:42 2025 <<< Task times cpu: 1.2s wall: 1.4s NWChem Input Module ------------------- >>>> PSPW parallel Module - psp_formatter <<<< Formatting rtdb psp inputblock: kbppa 1 of 2 ******************************************** * * * KBPPV3 - Pseudopotential Formatter * * * * version last updated 4/15/99 * * * * This code was written by Eric J. Bylaska * * and was based upon algorithms and code * * developed by the group of * * Prof. John H. Weare * ******************************************** >>> JOB STARTED AT Fri Dec 12 22:19:43 2025 <<< Pseudpotential Data ------------------- atom :C charge : 4.0000000000000000 mass no. : 12.000000000000000 highest angular component : 2 highest angular component used : 2 local potential used : 0 cutoffs: 0.800 0.850 0.850 Simulation Cell --------------- boundry: periodic ngrid : 24 24 24 unita : 20.000 0.000 0.000 0.000 20.000 0.000 0.000 0.000 20.000 >>> JOB COMPLETED AT Fri Dec 12 22:19:43 2025 <<< Formatting rtdb psp inputblock: kbppb 2 of 2 ******************************************** * * * KBPPV3 - Pseudopotential Formatter * * * * version last updated 4/15/99 * * * * This code was written by Eric J. Bylaska * * and was based upon algorithms and code * * developed by the group of * * Prof. John H. Weare * ******************************************** >>> JOB STARTED AT Fri Dec 12 22:19:45 2025 <<< Pseudpotential Data ------------------- atom :Si charge : 4.0000000000000000 mass no. : 28.000000000000000 highest angular component : 2 highest angular component used : 2 local potential used : 2 cutoffs: 1.059 1.286 1.286 Simulation Cell --------------- boundry: periodic ngrid : 24 24 24 unita : 20.000 0.000 0.000 0.000 20.000 0.000 0.000 0.000 20.000 >>> JOB COMPLETED AT Fri Dec 12 22:19:45 2025 <<< Task times cpu: 2.2s wall: 2.5s NWChem Input Module ------------------- >>>> PSPW Serial Module - wavefunction_initializer <<<< writing - ( 0 0 0 : 0) writing - ( 0 1 0 : -1) writing - ( 1 23 0 : -1) writing - ( 1 1 1 : -1) writing - ( 1 23 23 : 1) writing - ( 0 2 0 : -1) JOB HAS BEEN COMPLETED. CODE= 0 >>> JOB COMPLETED AT Fri Dec 12 22:19:45 2025 <<< Task times cpu: 0.0s wall: 0.0s NWChem Input Module ------------------- >>>> PSPW Parallel Module - steepest_descent <<<< **************************************************** * * * Car-Parrinello microcluster calculation * * * * [ steepest descent minimization ] * * * * [ NorthWest Chemistry implementation ] * * * * version #5.00 06/01/99 * * * * This code was developed by Eric J. Bylaska, * * and was based upon algorithms and code * * developed by the group of Prof. John H. Weare * * * **************************************************** >>> JOB STARTED AT Fri Dec 12 22:19:45 2025 <<< ================ PSPW input data =================== ====================================================== || Some distances are very short. Check coordinates || ====================================================== input psi filename:./sic2.00.elc number of processors used: 1 processor grid : 1 x 1 parallel mapping : 2d-hilbert parallel mapping : balanced parallel io : off number of threads : 1 options: ionic motion = no boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = LDA (Vosko et al) parameterization elements involved in the cluster: 1: Si valence charge: 4.0000 lmax= 2 comment : Hamann pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 1.059 1.286 1.286 2: C valence charge: 4.0000 lmax= 2 comment : Hamann pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 0 number of non-local projections: 8 cutoff = 0.800 0.850 0.850 total charge= 0.000 atomic composition: Si: 1 C : 2 initial position of ions: 1 Si ( 0.00000 0.92308 0.00000 ) - atomic mass= 28.000 2 C ( 1.24000 -1.07692 0.00000 ) - atomic mass= 12.000 3 C ( -1.24000 -1.07692 0.00000 ) - atomic mass= 12.000 G.C. ( 0.00000 -0.41026 0.00000 ) C.O.M. ( 0.00000 0.00000 0.00000 ) number of constraints = 0 ( DOF = 3 ) number of electrons: spin up= 6 ( 6 per task) down= 6 ( 6 per task) (Fourier space) number of orbitals : spin up= 6 ( 6 per task) down= 6 ( 6 per task) (Fourier space) supercell: lattice: a1=< 20.000 0.000 0.000 > a2=< 0.000 20.000 0.000 > a3=< 0.000 0.000 20.000 > reciprocal: b1=< 0.314 0.000 0.000 > b2=< 0.000 0.314 0.000 > b3=< 0.000 0.000 0.314 > volume : 8000.0 density cutoff= 7.106 fft= 24x 24x 24( 3562 waves 3562 per task) wavefnc cutoff= 7.106 fft= 24x 24x 24( 3562 waves 3562 per task) Ewald summation: cut radius= 6.37 and 1 madelung= 1.76011888 technical parameters: translation constrained time step= 51.80 fictitious mass= 400000.0 tolerance=0.100E-08 (energy) 0.100E-08 (electron) 0.100E-03 (ion) maximum iterations = 100 ( 10 inner 10 outer ) ==================== iteration ========================= >>> ITERATION STARTED AT Fri Dec 12 22:19:45 2025 <<< iter. Energy DeltaE DeltaRho DeltaIon --------------------------------------------------------------------- 10 -0.3625376276E+01 -0.69988E-02 0.93852E-01 0.00000E+00 20 -0.1089596999E+02 -0.14036E-01 0.19656E-01 0.00000E+00 30 -0.1242327011E+02 -0.29485E-02 0.46417E-02 0.00000E+00 40 -0.1286486033E+02 -0.85249E-03 0.20865E-02 0.00000E+00 50 -0.1308207257E+02 -0.41933E-03 0.17357E-02 0.00000E+00 60 -0.1323363172E+02 -0.29259E-03 0.17732E-02 0.00000E+00 70 -0.1335300951E+02 -0.23046E-03 0.15810E-02 0.00000E+00 80 -0.1344645806E+02 -0.18040E-03 0.12537E-02 0.00000E+00 90 -0.1351717722E+02 -0.13652E-03 0.92810E-03 0.00000E+00 100 -0.1356964194E+02 -0.10128E-03 0.66819E-03 0.00000E+00 *** arrived at the Maximum iteration. terminated. >>> ITERATION ENDED AT Fri Dec 12 22:19:48 2025 <<< ============= summary of results ================= final position of ions: 1 Si ( 0.00000 0.92308 0.00000 ) - atomic mass= 28.000 2 C ( 1.24000 -1.07692 0.00000 ) - atomic mass= 12.000 3 C ( -1.24000 -1.07692 0.00000 ) - atomic mass= 12.000 G.C. ( 0.00000 -0.41026 0.00000 ) C.O.M. ( 0.00000 0.00000 0.00000 ) number of constraints = 0 ( DOF = 3 ) number of electrons: spin up= 6.00000 down= 6.00000 (real space) total energy : -0.1356964194E+02 ( -0.45232E+01/ion) total orbital energy: -0.6046953232E+01 ( -0.10078E+01/electron) hartree energy : 0.1880701527E+02 ( 0.31345E+01/electron) exc-corr energy : -0.4472175356E+01 ( -0.74536E+00/electron) ion-ion energy : 0.9908523769E+01 ( 0.33028E+01/ion) K.S. kinetic energy : 0.8930445135E+01 ( 0.14884E+01/electron) K.S. V_l energy : -0.4635992330E+02 ( -0.77267E+01/electron) K.S. V_nl energy : -0.3835274619E+00 ( -0.63921E-01/electron) K.S. V_Hart energy : 0.3761403054E+02 ( 0.62690E+01/electron) K.S. V_xc energy : -0.5847978151E+01 ( -0.97466E+00/electron) Virial Coefficient : -0.1677116666E+01 orbital energies: -0.1508749E+00 ( -4.106eV) -0.3406742E+00 ( -9.270eV) -0.4797043E+00 ( -13.054eV) -0.4935420E+00 ( -13.430eV) -0.5777698E+00 ( -15.722eV) -0.9809115E+00 ( -26.692eV) Total PSPW energy : -0.1356964194E+02 === Spin Contamination === = 0.0000000000000000 = 0.0000000000000000 == Center of Charge == spin up ( -0.0442, -0.3871, 0.0217 ) spin down ( -0.0442, -0.3871, 0.0217 ) total ( -0.0442, -0.3871, 0.0217 ) ionic ( 0.0000, -0.4103, 0.0000 ) == Molecular Dipole wrt Center of Mass == mu = ( 0.5308, -0.2774, -0.2609 ) au |mu| = 0.6533 au, 1.6604 Debye library name resolved from: environment NWCHEM_NWPW_LIBRARY set to: Generated formatted atomic orbitals, filename: ./Si.aorb library name resolved from: environment NWCHEM_NWPW_LIBRARY set to: Generated formatted atomic orbitals, filename: ./C.aorb ************************************************************* ** ** ** PSPW Mulliken analysis ** ** ** ** Population analysis algorithm devloped by Ryoichi Kawai ** ** ** ** Fri Dec 12 22:19 ** ** ** ************************************************************* == XYZ OUTPUT == 3 Si 0.000000 0.488471 0.000000 C 0.656179 -0.569883 0.000000 C -0.656179 -0.569883 0.000000 == Atomic Orbital Expansion == Si nodamping C nodamping ===================================================== | POPULATION ANALYSIS OF FILLED MOLECULAR ORBITALS | ===================================================== == Using pseudoatomic orbital expansion == ------------------------------------------------------------------------------ @@@ Paste End of Output File Nose-Hoover Simulation - Thermostat Parameters: thermostats resused link = 1 Te = 298.15 Qe = 0.784E+02 2*pi/we= 0.120E+04 Ee0= 0.537E-03 link = 1 Tr = 298.15 Qr = 0.207E+03 2*pi/wr= 0.208E+04 Er0= 0.472E-03 Mulliken Analysis Output Generated ============ Car-Parrinello iteration ============== >>> ITERATION STARTED AT Fri Dec 12 22:20:40 2025 <<< iter. KE+Energy Energy KE_psi KE_ion Temperature ------------------------------------------------------------------------------------ 10 -0.1329107789E+02 -0.1426116656E+02 0.58682E-02 0.82842E-03 164717.55 20 -0.1329267716E+02 -0.1428025517E+02 0.42180E-03 0.97135E-03 157359.04 30 -0.1329302283E+02 -0.1428985937E+02 0.19748E-03 0.95483E-03 150631.52 40 -0.1329334679E+02 -0.1429804609E+02 0.12793E-03 0.92042E-03 144457.06 50 -0.1329366019E+02 -0.1430547340E+02 0.97169E-04 0.87470E-03 138769.65 60 -0.1329396306E+02 -0.1431235071E+02 0.80465E-04 0.82729E-03 133513.62 70 -0.1329425541E+02 -0.1431877864E+02 0.69976E-04 0.78170E-03 128641.56 80 -0.1329453749E+02 -0.1432481887E+02 0.62646E-04 0.73900E-03 124112.84 90 -0.1329480973E+02 -0.1433051510E+02 0.57096E-04 0.69941E-03 119892.36 100 -0.1329507258E+02 -0.1433590112E+02 0.52639E-04 0.66283E-03 115949.67 *** arrived at the Maximum iteration. terminated. >>> ITERATION ENDED AT Fri Dec 12 22:20:43 2025 <<< Elapsed time of simulation was 12.094 fs ============= summary of results ================= final position of ions: 1 Si ( 0.00760 1.16820 0.00000 ) - atomic mass= 28.000 2 C ( 1.35529 -1.30646 0.00000 ) - atomic mass= 12.000 - fixed 3 C ( -1.37301 -1.41933 -0.00000 ) - atomic mass= 12.000 G.C. ( -0.00338 -0.51920 -0.00000 ) C.O.M. ( -0.00000 -0.00000 0.00000 ) final velocity of ions: 1 Si ( 0.00001 0.00009 0.00000 ) 2 C ( 0.00001 -0.00002 0.00000 ) 3 C ( -0.00003 -0.00020 -0.00000 ) G.C. ( -0.00000 -0.00004 -0.00000 ) C.O.M. ( -0.00000 0.00000 0.00000 ) number of constraints = 3 ( DOF = 1 ) number of electrons: spin up= 6.00000 down= 6.00000 (real space) total energy : -0.1433590112E+02 ( -0.47786E+01/ion) total orbital energy: -0.4998130522E+01 ( -0.83302E+00/electron) hartree energy : 0.1753823991E+02 ( 0.29230E+01/electron) exc-corr energy : -0.4300938681E+01 ( -0.71682E+00/electron) ion-ion energy : 0.6880474394E+01 ( 0.22935E+01/ion) Kinetic energy (elc) : 0.5263864891E-04 ( 0.87731E-05/elc) Kinetic energy (ion) : 0.6628319425E-03 ( 0.22094E-03/ion) thermostat energy (elc) : 0.5165435899E+00 ( 0.86091E-01/elc) thermostat energy (ion) : 0.5235694800E+00 ( 0.17452E+00/ion) final kinetic energy: 0.52639E-04 (psi) 0.66283E-03 (ion) 0.96825E-29 (c.o.m.) Temperature : 0.0 K (elc) Temperature : 115949.7 K (ion) : 0.0 K (c.o.m.) Vaverage Eaverage : -0.1043793163E+02 -0.1028504275E+02 Vvariance Evariance: 0.3999986729E+02 0.3895683011E+02 Cv - f*kb/(2*nion) : 0.3131691628E-03 orbital energies: -0.1799982E+00 ( -4.898eV) -0.2690150E+00 ( -7.320eV) -0.3414051E+00 ( -9.290eV) -0.3921491E+00 ( -10.671eV) -0.4810130E+00 ( -13.089eV) -0.8354850E+00 ( -22.735eV) Total PSPW energy : -0.1433590112E+02 === Spin Contamination === = 0.0000000000000000 = 0.0000000000000000 == Center of Charge == spin up ( -0.0202, -0.5025, -0.0000 ) spin down ( -0.0202, -0.5025, -0.0000 ) total ( -0.0202, -0.5025, -0.0000 ) ionic ( -0.0034, -0.5192, -0.0000 ) == Molecular Dipole wrt Center of Mass == mu = ( 0.2019, -0.1998, 0.0000 ) au |mu| = 0.2841 au, 0.7221 Debye output psi filename:./sic2.01.elc output vpsi filename:./sic2.01.velc ================================ ==== CPMD Property Analysis ==== ================================ CPMD property analysis is on. To turn analysis off set cpmd_properties, i.e. nwpw cpmd_properties off end ===== Calculating pair distribution function ===== frames used: 30 natoms: 3 delr: 1.0000000000000000E-002 volume: 8000.0000000000000 maxbin: 999 MOTION filename: ./SiC2-MD.ion_motion g(r) filename: ./PAIR_DISTRIBUTION ===== Calculating radial distribution functions ==== frames used: 30 natoms: 3 nkatoms: 2 atoms: Si C delr: 1.0000000000000000E-002 volume: 8000.0000000000000 a1: 20.000 0.000 0.000 a2: 0.000 20.000 0.000 a3: 0.000 0.000 20.000 maxbin: 999 MOTION filename: ./SiC2-MD.ion_motion creating gr filename:./SiSi.gr creating hist filename:./SiSi.hist creating gr filename:./SiC.gr creating hist filename:./SiC.hist creating gr filename:./CSi.gr creating hist filename:./CSi.hist creating gr filename:./CC.gr creating hist filename:./CC.hist ===== Calculating velocity auto correlation ==== frames used: 30 natoms: 3 volume: 8000.0000000000000 time interval (au) : 50.000000000000000 Max time (au) : 1450.0000000000000 frequency interval (cm-1): 919.92159258047752 Max frequency (cm-1) : 13798.823888707164 MOTION filename: ./SiC2-MD.ion_motion filename: ./SiC2-MD.velocity_correlation s(k) filename: ./SiC2-MD.power_spectrum ===== Calculating velocity spectrum ===== frames used: 30 natoms: 3 volume: 8000.0000000000000 time interval (au) : 50.000000000000000 Max time (au) : 1450.0000000000000 frequency interval (cm-1): 919.92159258047752 Max frequency (cm-1) : 13798.823888707164 MOTION filename: ./SiC2-MD.ion_motion S(k) filename: ./SiC2-MD.velocity_spectrum ===== Generating unfolded xyz trajectory from MOTION file ==== nframes = 30 natoms = 3 MOTION filename : ./SiC2-MD.ion_motion unfolded xyz filename: ./SiC2-MD.unfolded.xyz ----------------- cputime in seconds prologue : 0.24145717400006106 main loop : 2.7944636959998661 epilogue : 0.10208511900009398 total : 3.1380059890000211 cputime/step: 2.7944636959998662E-002 Time spent doing total step percent total time : 0.313856E+01 0.313856E-01 100.0 % i/o time : 0.232665E-01 0.232665E-03 0.7 % FFTs : 0.157174E+00 0.157174E-02 5.0 % dot products : 0.227534E+00 0.227534E-02 7.2 % geodesic : 0.106930E-01 0.106930E-03 0.3 % ffm_dgemm : 0.856199E-01 0.856199E-03 2.7 % fmf_dgemm : 0.202316E-01 0.202316E-03 0.6 % mmm_dgemm : 0.795747E-03 0.795747E-05 0.0 % m_diagonalize : 0.534604E-03 0.534604E-05 0.0 % exchange correlation : 0.393247E+00 0.393247E-02 12.5 % local pseudopotentials : 0.465546E-01 0.465546E-03 1.5 % non-local pseudopotentials : 0.763669E+00 0.763669E-02 24.3 % hartree potentials : 0.298644E-02 0.298644E-04 0.1 % ion-ion interaction : 0.545900E-01 0.545900E-03 1.7 % structure factors : 0.241334E+00 0.241334E-02 7.7 % phase factors : 0.355909E-03 0.355909E-05 0.0 % masking and packing : 0.883840E-01 0.883840E-03 2.8 % queue fft : 0.809279E+00 0.809279E-02 25.8 % queue fft (serial) : 0.594361E+00 0.594361E-02 18.9 % queue fft (message passing): 0.201366E+00 0.201366E-02 6.4 % non-local psp FFM : 0.143005E+00 0.143005E-02 4.6 % non-local psp FMF : 0.677415E-01 0.677415E-03 2.2 % non-local psp FFM A : 0.358587E-01 0.358587E-03 1.1 % non-local psp FFM B : 0.921636E-01 0.921636E-03 2.9 % >>> JOB COMPLETED AT Fri Dec 12 22:20:43 2025 <<< Task times cpu: 3.1s wall: 3.1s NWChem Input Module ------------------- >>>> PSPW Parallel Module - Car-Parrinello <<<< **************************************************** * * * Car-Parrinello microcluster calculation * * * * [ extended Lagrangian molecular ] * * [ dynamics simulation ] * * * * [ NorthWest Chemistry implementation ] * * * * version #5.00 06/01/99 * * * * This code was developed by Eric J. Bylaska, * * and was based upon algorithms and code * * developed by the group of Prof. John H. Weare * * * **************************************************** >>> JOB STARTED AT Fri Dec 12 22:20:43 2025 <<< ================ input data ======================== input psi filename:./sic2.00.elc input vpsi filename:./sic2.00.velc Molecular Constraint File:./SHAKE Linear Constraint: fixed bonds - ( atoms: 1 2 dist: 2.600 ) number of processors used: 1 processor grid : 1 x 1 parallel mapping : 2d-hilbert parallel mapping : balanced parallel io : off number of threads : 1 options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = LDA (Vosko et al) parameterization elements involved in the cluster: 1: Si valence charge: 4.0000 lmax= 2 comment : Hamann pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 1.059 1.286 1.286 2: C valence charge: 4.0000 lmax= 2 comment : Hamann pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 0 number of non-local projections: 8 cutoff = 0.800 0.850 0.850 total charge= 0.000 atomic composition: Si : 1 C : 2 initial position of ions: 1 Si ( 0.00760 1.16820 0.00000 ) - atomic mass= 28.000 2 C ( 1.35529 -1.30646 0.00000 ) - atomic mass= 12.000 3 C ( -1.37301 -1.41933 -0.00000 ) - atomic mass= 12.000 G.C. ( -0.00338 -0.51920 -0.00000 ) C.O.M. ( -0.00000 -0.00000 0.00000 ) initial velocity of ions: 1 Si ( 0.00001 0.00009 0.00000 ) 2 C ( 0.00001 -0.00002 0.00000 ) 3 C ( -0.00003 -0.00020 -0.00000 ) G.C. ( -0.00000 -0.00004 -0.00000 ) C.O.M. ( -0.00000 0.00000 0.00000 ) number of constraints = 1 ( DOF = 2 ) number of electrons: spin up= 6 ( 6 per task) down= 6 ( 6 per task) (Fourier space) number of orbitals : spin up= 6 ( 6 per task) down= 6 ( 6 per task) (Fourier space) supercell: lattice: a1=< 20.000 0.000 0.000 > a2=< 0.000 20.000 0.000 > a3=< 0.000 0.000 20.000 > reciprocal: b1=< 0.314 0.000 0.000 > b2=< 0.000 0.314 0.000 > b3=< 0.000 0.000 0.314 > volume : 8000.0 density cutoff= 7.106 fft= 24x 24x 24( 3562 waves 3562 per task) wavefnc cutoff= 7.106 fft= 24x 24x 24( 3562 waves 3562 per task) Ewald summation: cut radius= 6.37 and 1 madelung= 1.76011888 technical parameters: translation constrained time step= 5.00 fictitious mass= 500.0 cooling/heatting rates: 0.10000E+01 (psi) 0.10000E+01 (ion) maximum iterations = 100 ( 10 inner 10 outer ) initial kinetic energy: 0.00000E+00 (psi) 0.66283E-03 (ion) 0.96825E-29 (c.o.m.) after scaling: 0.00000E+00 (psi) 0.66283E-03 (ion) increased energy: 0.00000E+00 (psi) 0.00000E+00 (ion) Nose-Hoover Simulation - Thermostat Parameters: thermostats resused link = 1 Te = 298.15 Qe = 0.784E+02 2*pi/we= 0.120E+04 Ee0= 0.537E-03 link = 1 Tr = 298.15 Qr = 0.207E+03 2*pi/wr= 0.147E+04 Er0= 0.944E-03 Mulliken Analysis Output Generated ============ Car-Parrinello iteration ============== >>> ITERATION STARTED AT Fri Dec 12 22:20:43 2025 <<< iter. KE+Energy Energy KE_psi KE_ion Temperature ------------------------------------------------------------------------------------ 10 -0.7045833602E+01 -0.1420726476E+02 0.48333E-02 0.24920E-05 59599.25 20 -0.7046805139E+01 -0.1423222662E+02 0.72087E-03 0.17479E-04 57759.86 30 -0.7046854918E+01 -0.1423880181E+02 0.25412E-03 0.29366E-04 56030.75 40 -0.7046863045E+01 -0.1424220981E+02 0.13189E-03 0.35217E-04 54402.25 50 -0.7046865188E+01 -0.1424461980E+02 0.83471E-04 0.38292E-04 52865.80 60 -0.7046865964E+01 -0.1424658365E+02 0.58717E-04 0.40051E-04 51413.78 70 -0.7046866316E+01 -0.1424829926E+02 0.43892E-04 0.41119E-04 50039.43 80 -0.7046866504E+01 -0.1424985667E+02 0.34099E-04 0.41787E-04 48736.66 90 -0.7046866617E+01 -0.1425130422E+02 0.27217E-04 0.42201E-04 47500.02 100 -0.7046866689E+01 -0.1425267096E+02 0.22180E-04 0.42445E-04 46324.61 *** arrived at the Maximum iteration. terminated. >>> ITERATION ENDED AT Fri Dec 12 22:20:46 2025 <<< Elapsed time of simulation was 12.094 fs ============= summary of results ================= final position of ions: 1 Si ( 0.04296 1.11736 0.00000 ) - atomic mass= 28.000 2 C ( 1.27664 -1.17131 0.00000 ) - atomic mass= 12.000 3 C ( -1.37689 -1.43587 -0.00000 ) - atomic mass= 12.000 G.C. ( -0.01909 -0.49661 -0.00000 ) C.O.M. ( 0.00000 -0.00000 0.00000 ) final velocity of ions: 1 Si ( 0.00001 0.00002 0.00000 ) 2 C ( -0.00001 0.00001 0.00000 ) 3 C ( -0.00002 -0.00005 -0.00000 ) G.C. ( -0.00001 -0.00001 -0.00000 ) C.O.M. ( -0.00000 -0.00000 0.00000 ) number of constraints = 1 ( DOF = 2 ) number of electrons: spin up= 6.00000 down= 6.00000 (real space) total energy : -0.1425267096E+02 ( -0.47509E+01/ion) total orbital energy: -0.5103395820E+01 ( -0.85057E+00/electron) hartree energy : 0.1800037509E+02 ( 0.30001E+01/electron) exc-corr energy : -0.4364147056E+01 ( -0.72736E+00/electron) ion-ion energy : 0.7511020746E+01 ( 0.25037E+01/ion) Kinetic energy (elc) : 0.2217969427E-04 ( 0.36966E-05/elc) Kinetic energy (ion) : 0.4244484807E-04 ( 0.14148E-04/ion) thermostat energy (elc) : 0.9804145692E+00 ( 0.16340E+00/elc) thermostat energy (ion) : 0.6225325078E+01 ( 0.20751E+01/ion) final kinetic energy: 0.22180E-04 (psi) 0.42445E-04 (ion) 0.17167E-28 (c.o.m.) Temperature : 0.0 K (elc) Temperature : 46324.6 K (ion) : 0.0 K (c.o.m.) Vaverage Eaverage : -0.1118370656E+02 -0.1106066765E+02 Vvariance Evariance: 0.3443712716E+02 0.3378481043E+02 Cv - f*kb/(2*nion) : 0.1689129048E-02 orbital energies: -0.1783575E+00 ( -4.853eV) -0.2776065E+00 ( -7.554eV) -0.3579490E+00 ( -9.740eV) -0.3917616E+00 ( -10.660eV) -0.4896505E+00 ( -13.324eV) -0.8563728E+00 ( -23.303eV) Total PSPW energy : -0.1425267096E+02 === Spin Contamination === = 0.0000000000000000 = 0.0000000000000000 == Center of Charge == spin up ( -0.0408, -0.4745, -0.0000 ) spin down ( -0.0408, -0.4745, -0.0000 ) total ( -0.0408, -0.4745, -0.0000 ) ionic ( -0.0191, -0.4966, -0.0000 ) == Molecular Dipole wrt Center of Mass == mu = ( 0.2606, -0.2652, 0.0000 ) au |mu| = 0.3719 au, 0.9452 Debye output psi filename:./sic2.01.elc output vpsi filename:./sic2.01.velc ================================ ==== CPMD Property Analysis ==== ================================ CPMD property analysis is on. To turn analysis off set cpmd_properties, i.e. nwpw cpmd_properties off end ===== Calculating pair distribution function ===== frames used: 40 natoms: 3 delr: 1.0000000000000000E-002 volume: 8000.0000000000000 maxbin: 999 MOTION filename: ./SiC2-MD.ion_motion g(r) filename: ./PAIR_DISTRIBUTION ===== Calculating radial distribution functions ==== frames used: 40 natoms: 3 nkatoms: 2 atoms: Si C delr: 1.0000000000000000E-002 volume: 8000.0000000000000 a1: 20.000 0.000 0.000 a2: 0.000 20.000 0.000 a3: 0.000 0.000 20.000 maxbin: 999 MOTION filename: ./SiC2-MD.ion_motion creating gr filename:./SiSi.gr creating hist filename:./SiSi.hist creating gr filename:./SiC.gr creating hist filename:./SiC.hist creating gr filename:./CSi.gr creating hist filename:./CSi.hist creating gr filename:./CC.gr creating hist filename:./CC.hist ===== Calculating velocity auto correlation ==== frames used: 40 natoms: 3 volume: 8000.0000000000000 time interval (au) : 50.000000000000000 Max time (au) : 1950.0000000000000 frequency interval (cm-1): 689.94119443535817 Max frequency (cm-1) : 13798.823888707164 MOTION filename: ./SiC2-MD.ion_motion filename: ./SiC2-MD.velocity_correlation s(k) filename: ./SiC2-MD.power_spectrum ===== Calculating velocity spectrum ===== frames used: 40 natoms: 3 volume: 8000.0000000000000 time interval (au) : 50.000000000000000 Max time (au) : 1950.0000000000000 frequency interval (cm-1): 689.94119443535817 Max frequency (cm-1) : 13798.823888707164 MOTION filename: ./SiC2-MD.ion_motion S(k) filename: ./SiC2-MD.velocity_spectrum ===== Generating unfolded xyz trajectory from MOTION file ==== nframes = 40 natoms = 3 MOTION filename : ./SiC2-MD.ion_motion unfolded xyz filename: ./SiC2-MD.unfolded.xyz ----------------- cputime in seconds prologue : 0.24433871899987025 main loop : 2.8490778020000107 epilogue : 0.12003954300007535 total : 3.2134560639999563 cputime/step: 2.8490778020000107E-002 Time spent doing total step percent total time : 0.321415E+01 0.321415E-01 100.0 % i/o time : 0.219250E-01 0.219250E-03 0.7 % FFTs : 0.159734E+00 0.159734E-02 5.0 % dot products : 0.230051E+00 0.230051E-02 7.2 % geodesic : 0.105057E-01 0.105057E-03 0.3 % ffm_dgemm : 0.867796E-01 0.867796E-03 2.7 % fmf_dgemm : 0.207815E-01 0.207815E-03 0.6 % mmm_dgemm : 0.773387E-03 0.773387E-05 0.0 % m_diagonalize : 0.526929E-03 0.526929E-05 0.0 % exchange correlation : 0.397608E+00 0.397608E-02 12.4 % local pseudopotentials : 0.483103E-01 0.483103E-03 1.5 % non-local pseudopotentials : 0.780859E+00 0.780859E-02 24.3 % hartree potentials : 0.311837E-02 0.311837E-04 0.1 % ion-ion interaction : 0.559217E-01 0.559217E-03 1.7 % structure factors : 0.241817E+00 0.241817E-02 7.5 % phase factors : 0.373184E-03 0.373184E-05 0.0 % masking and packing : 0.886346E-01 0.886346E-03 2.8 % queue fft : 0.829557E+00 0.829557E-02 25.8 % queue fft (serial) : 0.609356E+00 0.609356E-02 19.0 % queue fft (message passing): 0.206570E+00 0.206570E-02 6.4 % non-local psp FFM : 0.147245E+00 0.147245E-02 4.6 % non-local psp FMF : 0.688845E-01 0.688845E-03 2.1 % non-local psp FFM A : 0.389325E-01 0.389325E-03 1.2 % non-local psp FFM B : 0.928720E-01 0.928720E-03 2.9 % >>> JOB COMPLETED AT Fri Dec 12 22:20:46 2025 <<< Task times cpu: 3.2s wall: 3.2s NWChem Input Module ------------------- >>>> PSPW Parallel Module - Car-Parrinello <<<< **************************************************** * * * Car-Parrinello microcluster calculation * * * * [ extended Lagrangian molecular ] * * [ dynamics simulation ] * * * * [ NorthWest Chemistry implementation ] * * * * version #5.00 06/01/99 * * * * This code was developed by Eric J. Bylaska, * * and was based upon algorithms and code * * developed by the group of Prof. John H. Weare * * * **************************************************** >>> JOB STARTED AT Fri Dec 12 22:20:46 2025 <<< ================ input data ======================== input psi filename:./sic2.00.elc input vpsi filename:./sic2.00.velc ====================================================== || Some distances are very short. Check coordinates || ====================================================== Molecular Constraint File:./SHAKE Linear Constraint: fixed bonds - ( atoms: 1 2 dist: 3.000 ) number of processors used: 1 processor grid : 1 x 1 parallel mapping : 2d-hilbert parallel mapping : balanced parallel io : off number of threads : 1 options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = LDA (Vosko et al) parameterization elements involved in the cluster: 1: Si valence charge: 4.0000 lmax= 2 comment : Hamann pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 1.059 1.286 1.286 2: C valence charge: 4.0000 lmax= 2 comment : Hamann pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 0 number of non-local projections: 8 cutoff = 0.800 0.850 0.850 total charge= 0.000 atomic composition: Si : 1 C : 2 initial position of ions: 1 Si ( 0.04296 1.11736 0.00000 ) - atomic mass= 28.000 2 C ( 1.27664 -1.17131 0.00000 ) - atomic mass= 12.000 3 C ( -1.37689 -1.43587 -0.00000 ) - atomic mass= 12.000 G.C. ( -0.01909 -0.49661 -0.00000 ) C.O.M. ( 0.00000 -0.00000 0.00000 ) initial velocity of ions: 1 Si ( 0.00001 0.00002 0.00000 ) 2 C ( -0.00001 0.00001 0.00000 ) 3 C ( -0.00002 -0.00005 -0.00000 ) G.C. ( -0.00001 -0.00001 -0.00000 ) C.O.M. ( 0.00000 -0.00000 -0.00000 ) number of constraints = 1 ( DOF = 2 ) number of electrons: spin up= 6 ( 6 per task) down= 6 ( 6 per task) (Fourier space) number of orbitals : spin up= 6 ( 6 per task) down= 6 ( 6 per task) (Fourier space) supercell: lattice: a1=< 20.000 0.000 0.000 > a2=< 0.000 20.000 0.000 > a3=< 0.000 0.000 20.000 > reciprocal: b1=< 0.314 0.000 0.000 > b2=< 0.000 0.314 0.000 > b3=< 0.000 0.000 0.314 > volume : 8000.0 density cutoff= 7.106 fft= 24x 24x 24( 3562 waves 3562 per task) wavefnc cutoff= 7.106 fft= 24x 24x 24( 3562 waves 3562 per task) Ewald summation: cut radius= 6.37 and 1 madelung= 1.76011888 technical parameters: translation constrained time step= 5.00 fictitious mass= 500.0 cooling/heatting rates: 0.10000E+01 (psi) 0.10000E+01 (ion) maximum iterations = 100 ( 10 inner 10 outer ) initial kinetic energy: 0.00000E+00 (psi) 0.42445E-04 (ion) 0.17167E-28 (c.o.m.) after scaling: 0.00000E+00 (psi) 0.42445E-04 (ion) increased energy: 0.00000E+00 (psi) 0.67763E-20 (ion) Nose-Hoover Simulation - Thermostat Parameters: thermostats resused link = 1 Te = 298.15 Qe = 0.784E+02 2*pi/we= 0.120E+04 Ee0= 0.537E-03 link = 1 Tr = 298.15 Qr = 0.207E+03 2*pi/wr= 0.147E+04 Er0= 0.944E-03 Mulliken Analysis Output Generated ============ Car-Parrinello iteration ============== >>> ITERATION STARTED AT Fri Dec 12 22:20:47 2025 <<< iter. KE+Energy Energy KE_psi KE_ion Temperature ------------------------------------------------------------------------------------ 10 0.5942082263E+02 -0.1425025179E+02 0.11114E-01 0.10201E-04 54418.27 20 0.5941870265E+02 -0.1434703005E+02 0.20069E-02 0.34096E-06 53137.87 30 0.5941849762E+02 -0.1437052282E+02 0.62483E-03 0.97206E-06 51916.31 40 0.5941850622E+02 -0.1437914032E+02 0.26275E-03 0.35249E-05 50749.66 50 0.5941866107E+02 -0.1438323086E+02 0.13525E-03 0.23336E-05 49634.31 60 0.5941881704E+02 -0.1438555920E+02 0.80113E-04 0.50399E-05 48566.93 70 0.5941899268E+02 -0.1438708218E+02 0.52524E-04 0.54212E-05 47544.50 80 0.5941917837E+02 -0.1438818406E+02 0.37077E-04 0.44584E-05 46564.22 90 0.5941939592E+02 -0.1438898291E+02 0.27608E-04 0.21817E-05 45623.56 100 0.5941951987E+02 -0.1438970506E+02 0.21462E-04 0.61272E-05 44720.15 *** arrived at the Maximum iteration. terminated. >>> ITERATION ENDED AT Fri Dec 12 22:20:50 2025 <<< Elapsed time of simulation was 12.094 fs ============= summary of results ================= final position of ions: 1 Si ( -0.01383 1.22381 0.00000 ) - atomic mass= 28.000 2 C ( 1.40765 -1.41826 0.00000 ) - atomic mass= 12.000 3 C ( -1.37538 -1.43730 -0.00000 ) - atomic mass= 12.000 G.C. ( 0.00615 -0.54392 -0.00000 ) C.O.M. ( -0.00000 -0.00000 0.00000 ) final velocity of ions: 1 Si ( -0.00000 0.00001 0.00000 ) 2 C ( 0.00000 -0.00001 0.00000 ) 3 C ( -0.00000 -0.00001 -0.00000 ) G.C. ( 0.00000 -0.00000 -0.00000 ) C.O.M. ( -0.00000 -0.00000 0.00000 ) number of constraints = 1 ( DOF = 2 ) number of electrons: spin up= 6.00000 down= 6.00000 (real space) total energy : -0.1438970506E+02 ( -0.47966E+01/ion) total orbital energy: -0.4907383548E+01 ( -0.81790E+00/electron) hartree energy : 0.1711418950E+02 ( 0.28524E+01/electron) exc-corr energy : -0.4246226607E+01 ( -0.70770E+00/electron) ion-ion energy : 0.6329220929E+01 ( 0.21097E+01/ion) Kinetic energy (elc) : 0.2146157685E-04 ( 0.35769E-05/elc) Kinetic energy (ion) : 0.6127174588E-05 ( 0.20424E-05/ion) thermostat energy (elc) : 0.2033447265E+01 ( 0.33891E+00/elc) thermostat energy (ion) : 0.7177575008E+02 ( 0.23925E+02/ion) final kinetic energy: 0.21462E-04 (psi) 0.61272E-05 (ion) 0.34572E-29 (c.o.m.) Temperature : 0.0 K (elc) Temperature : 44720.1 K (ion) : 0.0 K (c.o.m.) Vaverage Eaverage : -0.1170555285E+02 -0.1160244813E+02 Vvariance Evariance: 0.3018081950E+02 0.2974361813E+02 Cv - f*kb/(2*nion) : 0.1588488261E-02 orbital energies: -0.1849087E+00 ( -5.032eV) -0.2613043E+00 ( -7.111eV) -0.3270644E+00 ( -8.900eV) -0.3930414E+00 ( -10.695eV) -0.4731106E+00 ( -12.874eV) -0.8142624E+00 ( -22.157eV) Total PSPW energy : -0.1438970506E+02 === Spin Contamination === = 0.0000000000000000 = 0.0000000000000000 == Center of Charge == spin up ( -0.0095, -0.5368, -0.0000 ) spin down ( -0.0095, -0.5368, -0.0000 ) total ( -0.0095, -0.5368, -0.0000 ) ionic ( 0.0061, -0.5439, -0.0000 ) == Molecular Dipole wrt Center of Mass == mu = ( 0.1882, -0.0860, 0.0000 ) au |mu| = 0.2069 au, 0.5258 Debye output psi filename:./sic2.01.elc output vpsi filename:./sic2.01.velc ================================ ==== CPMD Property Analysis ==== ================================ CPMD property analysis is on. To turn analysis off set cpmd_properties, i.e. nwpw cpmd_properties off end ===== Calculating pair distribution function ===== frames used: 50 natoms: 3 delr: 1.0000000000000000E-002 volume: 8000.0000000000000 maxbin: 999 MOTION filename: ./SiC2-MD.ion_motion g(r) filename: ./PAIR_DISTRIBUTION ===== Calculating radial distribution functions ==== frames used: 50 natoms: 3 nkatoms: 2 atoms: Si C delr: 1.0000000000000000E-002 volume: 8000.0000000000000 a1: 20.000 0.000 0.000 a2: 0.000 20.000 0.000 a3: 0.000 0.000 20.000 maxbin: 999 MOTION filename: ./SiC2-MD.ion_motion creating gr filename:./SiSi.gr creating hist filename:./SiSi.hist creating gr filename:./SiC.gr creating hist filename:./SiC.hist creating gr filename:./CSi.gr creating hist filename:./CSi.hist creating gr filename:./CC.gr creating hist filename:./CC.hist ===== Calculating velocity auto correlation ==== frames used: 50 natoms: 3 volume: 8000.0000000000000 time interval (au) : 50.000000000000000 Max time (au) : 2450.0000000000000 frequency interval (cm-1): 551.95295554828658 Max frequency (cm-1) : 13798.823888707164 MOTION filename: ./SiC2-MD.ion_motion filename: ./SiC2-MD.velocity_correlation s(k) filename: ./SiC2-MD.power_spectrum ===== Calculating velocity spectrum ===== frames used: 50 natoms: 3 volume: 8000.0000000000000 time interval (au) : 50.000000000000000 Max time (au) : 2450.0000000000000 frequency interval (cm-1): 551.95295554828658 Max frequency (cm-1) : 13798.823888707164 MOTION filename: ./SiC2-MD.ion_motion S(k) filename: ./SiC2-MD.velocity_spectrum ===== Generating unfolded xyz trajectory from MOTION file ==== nframes = 50 natoms = 3 MOTION filename : ./SiC2-MD.ion_motion unfolded xyz filename: ./SiC2-MD.unfolded.xyz ----------------- cputime in seconds prologue : 0.26001030699990224 main loop : 3.1496695069999987 epilogue : 0.43233922900003563 total : 3.8420190429999366 cputime/step: 3.1496695069999990E-002 Time spent doing total step percent total time : 0.384287E+01 0.384287E-01 100.0 % i/o time : 0.309112E-01 0.309112E-03 0.8 % FFTs : 0.173884E+00 0.173884E-02 4.5 % dot products : 0.236206E+00 0.236206E-02 6.1 % geodesic : 0.119769E-01 0.119769E-03 0.3 % ffm_dgemm : 0.880813E-01 0.880813E-03 2.3 % fmf_dgemm : 0.229062E-01 0.229062E-03 0.6 % mmm_dgemm : 0.861715E-03 0.861715E-05 0.0 % m_diagonalize : 0.245844E-02 0.245844E-04 0.1 % exchange correlation : 0.406545E+00 0.406545E-02 10.6 % local pseudopotentials : 0.514792E-01 0.514792E-03 1.3 % non-local pseudopotentials : 0.853407E+00 0.853407E-02 22.2 % hartree potentials : 0.378077E-02 0.378077E-04 0.1 % ion-ion interaction : 0.606253E-01 0.606253E-03 1.6 % structure factors : 0.283420E+00 0.283420E-02 7.4 % phase factors : 0.436072E-03 0.436072E-05 0.0 % masking and packing : 0.985340E-01 0.985340E-03 2.6 % queue fft : 0.900012E+00 0.900012E-02 23.4 % queue fft (serial) : 0.656429E+00 0.656429E-02 17.1 % queue fft (message passing): 0.228241E+00 0.228241E-02 5.9 % non-local psp FFM : 0.157449E+00 0.157449E-02 4.1 % non-local psp FMF : 0.764263E-01 0.764263E-03 2.0 % non-local psp FFM A : 0.453046E-01 0.453046E-03 1.2 % non-local psp FFM B : 0.943954E-01 0.943954E-03 2.5 % >>> JOB COMPLETED AT Fri Dec 12 22:20:50 2025 <<< Task times cpu: 3.5s wall: 3.8s NWChem Input Module ------------------- Summary of allocated global arrays ----------------------------------- No active global arrays MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: allocation statistics: heap stack ---- ----- current number of blocks 0 0 maximum number of blocks 297 19 current total bytes 0 0 maximum total bytes 10909140 1852292 maximum total K-bytes 10910 1853 maximum total M-bytes 11 2 CITATION -------- Please cite the following reference when publishing results obtained with NWChem: E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev, C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi, J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond, V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski, A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, and R. J. Harrison "NWChem: Past, present, and future J. Chem. Phys. 152, 184102 (2020) doi:10.1063/5.0004997 AUTHORS ------- E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez, A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods, K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. Total times cpu: 59.8s wall: 71.8s Running tests/cosmo_h3co/cosmo_h3co cleaning scratch copying input and verified output files running nwchem (/build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/nwchem) with 1 processors verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations OK Failed make[1]: [debian/rules:147: override_dh_auto_test] Error 2 (ignored) make[1]: Leaving directory '/build/reproducible-path/nwchem-7.2.3' create-stamp debian/debhelper-build-stamp fakeroot debian/rules binary dh binary --with python3 dh_testroot dh_prep dh_installdirs dh_install dh_installdocs dh_installchangelogs dh_installexamples dh_installman dh_python3 E: dh_python3 dh_python3:198: no package to act on (python3-foo or one with ${python3:Depends} in Depends) dh_lintian dh_perl dh_link debian/rules execute_after_dh_link make[1]: Entering directory '/build/reproducible-path/nwchem-7.2.3' dh_link -pnwchem-mpich usr/bin/nwchem.mpich usr/bin/nwchem dh_link -pnwchem-openmpi usr/share/man/man1/nwchem.1.gz usr/share/man/man1/nwchem.openmpi.1.gz dh_link: warning: All requested packages have been excluded (e.g. via a Build-Profile or due to architecture restrictions). dh_link -pnwchem-mpich usr/share/man/man1/nwchem.1.gz usr/share/man/man1/nwchem.mpich.1.gz make[1]: Leaving directory '/build/reproducible-path/nwchem-7.2.3' dh_strip_nondeterminism dh_compress dh_fixperms dh_missing dh_dwz -a dh_strip -a dh_makeshlibs -a dh_shlibdeps -a dh_installdeb debian/rules override_dh_gencontrol make[1]: Entering directory '/build/reproducible-path/nwchem-7.2.3' dh_gencontrol -- -Vnwchem:Depends="nwchem-mpich | nwchem-mpich" make[1]: Leaving directory '/build/reproducible-path/nwchem-7.2.3' dh_md5sums dh_builddeb dpkg-deb: building package 'nwchem-mpich-dbgsym' in '../nwchem-mpich-dbgsym_7.2.3-6_i386.deb'. dpkg-deb: building package 'nwchem' in '../nwchem_7.2.3-6_all.deb'. dpkg-deb: building package 'nwchem-data' in '../nwchem-data_7.2.3-6_all.deb'. dpkg-deb: building package 'nwchem-mpich' in '../nwchem-mpich_7.2.3-6_i386.deb'. dpkg-genbuildinfo --build=binary -O../nwchem_7.2.3-6_i386.buildinfo dpkg-genchanges --build=binary -O../nwchem_7.2.3-6_i386.changes dpkg-genchanges: info: binary-only upload (no source code included) dpkg-source --after-build . dpkg-buildpackage: info: binary-only upload (no source included) dpkg-genchanges: info: not including original source code in upload I: copying local configuration I: user script /srv/workspace/pbuilder/2988/tmp/hooks/B01_cleanup starting I: user script /srv/workspace/pbuilder/2988/tmp/hooks/B01_cleanup finished I: unmounting dev/ptmx filesystem I: unmounting dev/pts filesystem I: unmounting dev/shm filesystem I: unmounting proc filesystem I: unmounting sys filesystem I: cleaning the build env I: removing directory /srv/workspace/pbuilder/2988 and its subdirectories I: Current time: Fri Dec 12 22:25:37 +14 2025 I: pbuilder-time-stamp: 1765527937