I: pbuilder: network access will be disabled during build
I: Current time: Tue Mar 17 09:32:38 +14 2026
I: pbuilder-time-stamp: 1773689558
I: Building the build Environment
I: extracting base tarball [/var/cache/pbuilder/trixie-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: Copying source file
I: copying [molds_0.3.1-2.dsc]
I: copying [./molds_0.3.1.orig.tar.gz]
I: copying [./molds_0.3.1-2.debian.tar.xz]
I: Extracting source
dpkg-source: warning: cannot verify inline signature for ./molds_0.3.1-2.dsc: unsupported subcommand
dpkg-source: info: extracting molds in molds-0.3.1
dpkg-source: info: unpacking molds_0.3.1.orig.tar.gz
dpkg-source: info: unpacking molds_0.3.1-2.debian.tar.xz
dpkg-source: info: using patch list from debian/patches/series
dpkg-source: info: applying makefile_flags.patch
dpkg-source: info: applying testsuite_output.patch
dpkg-source: info: applying fix-ftbfs-with-GCC-4.9.patch
I: Not using root during the build.
I: Installing the build-deps
I: user script /srv/workspace/pbuilder/1540839/tmp/hooks/D01_modify_environment starting
debug: Running on codethink03-arm64.
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 Mar 16 19:32 /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/1540839/tmp/hooks/D01_modify_environment finished
I: user script /srv/workspace/pbuilder/1540839/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]="37" [3]="1" [4]="release" [5]="aarch64-unknown-linux-gnu")
BASH_VERSION='5.2.37(1)-release'
BUILDDIR=/build/reproducible-path
BUILDUSERGECOS='second user,second room,second work-phone,second home-phone,second other'
BUILDUSERNAME=pbuilder2
BUILD_ARCH=arm64
DEBIAN_FRONTEND=noninteractive
DEB_BUILD_OPTIONS='buildinfo=+all reproducible=+all parallel=12 '
DIRSTACK=()
DISTRIBUTION=trixie
EUID=0
FUNCNAME=([0]="Echo" [1]="main")
GROUPS=()
HOME=/root
HOSTNAME=i-capture-the-hostname
HOSTTYPE=aarch64
HOST_ARCH=arm64
IFS='
'
INVOCATION_ID=7dba6020ca414d0f81fc9bcf1da73d20
LANG=C
LANGUAGE=nl_BE:nl
LC_ALL=C
MACHTYPE=aarch64-unknown-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=1540839
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.x0hVyajD/pbuilderrc_0FIz --distribution trixie --hookdir /etc/pbuilder/rebuild-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/trixie-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/r-b-build.x0hVyajD/b2 --logfile b2/build.log molds_0.3.1-2.dsc'
SUDO_GID=109
SUDO_UID=104
SUDO_USER=jenkins
TERM=unknown
TZ=/usr/share/zoneinfo/Etc/GMT-14
UID=0
USER=root
_='I: set'
http_proxy=http://192.168.101.4:3128
I: uname -a
Linux i-capture-the-hostname 6.1.0-31-cloud-arm64 #1 SMP Debian 6.1.128-1 (2025-02-07) aarch64 GNU/Linux
I: ls -l /bin
lrwxrwxrwx 1 root root 7 Nov 22 2024 /bin -> usr/bin
I: user script /srv/workspace/pbuilder/1540839/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: arm64
Maintainer: Debian Pbuilder Team <pbuilder-maint@lists.alioth.debian.org>
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), ruby, gawk, libopenblas-dev, liblapacke-dev, libblas-dev, libboost-dev, libboost-mpi-dev, libboost-serialization-dev, libboost-thread-dev, mpi-default-bin, mpi-default-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 ... 19920 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 ruby; however:
Package ruby is not installed.
pbuilder-satisfydepends-dummy depends on gawk; however:
Package gawk is not installed.
pbuilder-satisfydepends-dummy depends on libopenblas-dev; however:
Package libopenblas-dev is not installed.
pbuilder-satisfydepends-dummy depends on liblapacke-dev; however:
Package liblapacke-dev is not installed.
pbuilder-satisfydepends-dummy depends on libblas-dev; however:
Package libblas-dev is not installed.
pbuilder-satisfydepends-dummy depends on libboost-dev; however:
Package libboost-dev is not installed.
pbuilder-satisfydepends-dummy depends on libboost-mpi-dev; however:
Package libboost-mpi-dev is not installed.
pbuilder-satisfydepends-dummy depends on libboost-serialization-dev; however:
Package libboost-serialization-dev is not installed.
pbuilder-satisfydepends-dummy depends on libboost-thread-dev; however:
Package libboost-thread-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.
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} bsdextrautils{a} ca-certificates{a} debhelper{a} dh-autoreconf{a} dh-strip-nondeterminism{a} docutils-common{a} dwz{a} file{a} gawk{a} gettext{a} gettext-base{a} gfortran-14{a} gfortran-14-aarch64-linux-gnu{a} groff-base{a} ibverbs-providers{a} intltool-debian{a} libamd-comgr2{a} libamdhip64-5{a} libarchive-zip-perl{a} libblas-dev{a} libblas3{a} libboost-atomic1.83-dev{a} libboost-atomic1.83.0{a} libboost-chrono1.83-dev{a} libboost-chrono1.83.0t64{a} libboost-date-time1.83-dev{a} libboost-date-time1.83.0{a} libboost-dev{a} libboost-mpi-dev{a} libboost-mpi1.83-dev{a} libboost-mpi1.83.0{a} libboost-serialization-dev{a} libboost-serialization1.83-dev{a} libboost-serialization1.83.0{a} libboost-system1.83-dev{a} libboost-system1.83.0{a} libboost-thread-dev{a} libboost-thread1.83-dev{a} libboost-thread1.83.0{a} libboost1.83-dev{a} libcbor0.10{a} libcom-err2{a} libdebhelper-perl{a} libdrm-amdgpu1{a} libdrm-common{a} libdrm2{a} libedit2{a} libelf1t64{a} libevent-2.1-7t64{a} libevent-core-2.1-7t64{a} libevent-dev{a} libevent-extra-2.1-7t64{a} libevent-openssl-2.1-7t64{a} libevent-pthreads-2.1-7t64{a} libexpat1{a} libfabric1{a} libffi8{a} libfido2-1{a} libfile-stripnondeterminism-perl{a} libgfortran-14-dev{a} libgfortran5{a} libgssapi-krb5-2{a} libhsa-runtime64-1{a} libhsakmt1{a} libhwloc-dev{a} libhwloc-plugins{a} libhwloc15{a} libibmad5{a} libibumad3{a} libibverbs-dev{a} libibverbs1{a} libicu72{a} libjs-jquery{a} libjs-jquery-ui{a} libjs-sphinxdoc{a} libjs-underscore{a} libjson-perl{a} libk5crypto3{a} libkeyutils1{a} libkrb5-3{a} libkrb5support0{a} liblapacke{a} liblapacke-dev{a} libllvm17t64{a} libltdl-dev{a} libltdl7{a} libmagic-mgc{a} libmagic1t64{a} libmunge2{a} libnl-3-200{a} libnl-3-dev{a} libnl-route-3-200{a} libnl-route-3-dev{a} libnuma-dev{a} libnuma1{a} libopenblas-dev{a} libopenblas-pthread-dev{a} libopenblas0{a} libopenblas0-pthread{a} libopenmpi-dev{a} libopenmpi40{a} libpciaccess0{a} libpipeline1{a} libpmix-dev{a} libpmix2t64{a} libpython3-stdlib{a} libpython3.13-minimal{a} libpython3.13-stdlib{a} librdmacm1t64{a} libreadline8t64{a} libruby{a} libruby3.3{a} libsigsegv2{a} libtmglib-dev{a} libtmglib3{a} libtool{a} libuchardet0{a} libucx0{a} libunistring5{a} libx11-6{a} libx11-data{a} libxau6{a} libxcb1{a} libxdmcp6{a} libxext6{a} libxml2{a} libxnvctrl0{a} libyaml-0-2{a} libz3-4{a} m4{a} man-db{a} media-types{a} mpi-default-bin{a} mpi-default-dev{a} netbase{a} ocl-icd-libopencl1{a} openmpi-bin{a} openmpi-common{a} openssh-client{a} openssl{a} po-debconf{a} python-babel-localedata{a} python3{a} python3-alabaster{a} python3-babel{a} python3-certifi{a} python3-chardet{a} python3-charset-normalizer{a} python3-defusedxml{a} python3-docutils{a} python3-idna{a} python3-imagesize{a} python3-jinja2{a} python3-markupsafe{a} python3-minimal{a} python3-packaging{a} python3-pygments{a} python3-requests{a} python3-roman{a} python3-snowballstemmer{a} python3-sphinx{a} python3-urllib3{a} python3.13{a} python3.13-minimal{a} rake{a} readline-common{a} ruby{a} ruby-did-you-mean{a} ruby-minitest{a} ruby-net-telnet{a} ruby-power-assert{a} ruby-rubygems{a} ruby-test-unit{a} ruby-webrick{a} ruby-xmlrpc{a} ruby3.3{a} rubygems-integration{a} sensible-utils{a} sgml-base{a} sphinx-common{a} tzdata{a} xml-core{a} zlib1g-dev{a}
The following packages are RECOMMENDED but will NOT be installed:
curl fonts-lato javascript-common krb5-locales libarchive-cpio-perl libcoarrays-openmpi-dev libjson-xs-perl libmail-sendmail-perl libpaper-utils lynx python3-pil ruby-sdbm wget xauth zip
0 packages upgraded, 187 newly installed, 0 to remove and 0 not upgraded.
Need to get 148 MB of archives. After unpacking 820 MB will be used.
Writing extended state information...
Get: 1 http://deb.debian.org/debian trixie/main arm64 readline-common all 8.2-6 [69.4 kB]
Get: 2 http://deb.debian.org/debian trixie/main arm64 libreadline8t64 arm64 8.2-6 [159 kB]
Get: 3 http://deb.debian.org/debian trixie/main arm64 libsigsegv2 arm64 2.14-1+b2 [34.3 kB]
Get: 4 http://deb.debian.org/debian trixie/main arm64 gawk arm64 1:5.2.1-2+b2 [644 kB]
Get: 5 http://deb.debian.org/debian trixie/main arm64 libpython3.13-minimal arm64 3.13.2-1 [853 kB]
Get: 6 http://deb.debian.org/debian trixie/main arm64 libexpat1 arm64 2.6.4-1 [90.7 kB]
Get: 7 http://deb.debian.org/debian trixie/main arm64 python3.13-minimal arm64 3.13.2-1 [1997 kB]
Get: 8 http://deb.debian.org/debian trixie/main arm64 python3-minimal arm64 3.13.1-2 [27.0 kB]
Get: 9 http://deb.debian.org/debian trixie/main arm64 media-types all 10.1.0 [26.9 kB]
Get: 10 http://deb.debian.org/debian trixie/main arm64 netbase all 6.4 [12.8 kB]
Get: 11 http://deb.debian.org/debian trixie/main arm64 tzdata all 2024b-6 [257 kB]
Get: 12 http://deb.debian.org/debian trixie/main arm64 libffi8 arm64 3.4.6-1 [20.9 kB]
Get: 13 http://deb.debian.org/debian trixie/main arm64 libpython3.13-stdlib arm64 3.13.2-1 [1914 kB]
Get: 14 http://deb.debian.org/debian trixie/main arm64 python3.13 arm64 3.13.2-1 [745 kB]
Get: 15 http://deb.debian.org/debian trixie/main arm64 libpython3-stdlib arm64 3.13.1-2 [9952 B]
Get: 16 http://deb.debian.org/debian trixie/main arm64 python3 arm64 3.13.1-2 [28.0 kB]
Get: 17 http://deb.debian.org/debian trixie/main arm64 sgml-base all 1.31 [15.4 kB]
Get: 18 http://deb.debian.org/debian trixie/main arm64 sensible-utils all 0.0.24 [24.8 kB]
Get: 19 http://deb.debian.org/debian trixie/main arm64 openssl arm64 3.4.0-2 [1385 kB]
Get: 20 http://deb.debian.org/debian trixie/main arm64 ca-certificates all 20241223 [164 kB]
Get: 21 http://deb.debian.org/debian trixie/main arm64 libmagic-mgc arm64 1:5.45-3+b1 [314 kB]
Get: 22 http://deb.debian.org/debian trixie/main arm64 libmagic1t64 arm64 1:5.45-3+b1 [102 kB]
Get: 23 http://deb.debian.org/debian trixie/main arm64 file arm64 1:5.45-3+b1 [43.4 kB]
Get: 24 http://deb.debian.org/debian trixie/main arm64 gettext-base arm64 0.23.1-1 [241 kB]
Get: 25 http://deb.debian.org/debian trixie/main arm64 libuchardet0 arm64 0.0.8-1+b2 [69.2 kB]
Get: 26 http://deb.debian.org/debian trixie/main arm64 groff-base arm64 1.23.0-7 [1129 kB]
Get: 27 http://deb.debian.org/debian trixie/main arm64 bsdextrautils arm64 2.40.4-3 [92.0 kB]
Get: 28 http://deb.debian.org/debian trixie/main arm64 libpipeline1 arm64 1.5.8-1 [40.2 kB]
Get: 29 http://deb.debian.org/debian trixie/main arm64 man-db arm64 2.13.0-1 [1404 kB]
Get: 30 http://deb.debian.org/debian trixie/main arm64 libedit2 arm64 3.1-20250104-1 [89.3 kB]
Get: 31 http://deb.debian.org/debian trixie/main arm64 libcbor0.10 arm64 0.10.2-2 [27.4 kB]
Get: 32 http://deb.debian.org/debian trixie/main arm64 libfido2-1 arm64 1.15.0-1+b1 [74.3 kB]
Get: 33 http://deb.debian.org/debian trixie/main arm64 libkrb5support0 arm64 1.21.3-4 [32.2 kB]
Get: 34 http://deb.debian.org/debian trixie/main arm64 libcom-err2 arm64 1.47.2-1 [23.9 kB]
Get: 35 http://deb.debian.org/debian trixie/main arm64 libk5crypto3 arm64 1.21.3-4 [81.5 kB]
Get: 36 http://deb.debian.org/debian trixie/main arm64 libkeyutils1 arm64 1.6.3-4 [9352 B]
Get: 37 http://deb.debian.org/debian trixie/main arm64 libkrb5-3 arm64 1.21.3-4 [308 kB]
Get: 38 http://deb.debian.org/debian trixie/main arm64 libgssapi-krb5-2 arm64 1.21.3-4 [127 kB]
Get: 39 http://deb.debian.org/debian trixie/main arm64 openssh-client arm64 1:9.9p1-3 [928 kB]
Get: 40 http://deb.debian.org/debian trixie/main arm64 m4 arm64 1.4.19-5 [284 kB]
Get: 41 http://deb.debian.org/debian trixie/main arm64 autoconf all 2.72-3 [493 kB]
Get: 42 http://deb.debian.org/debian trixie/main arm64 autotools-dev all 20220109.1 [51.6 kB]
Get: 43 http://deb.debian.org/debian trixie/main arm64 automake all 1:1.17-3 [862 kB]
Get: 44 http://deb.debian.org/debian trixie/main arm64 autopoint all 0.23.1-1 [770 kB]
Get: 45 http://deb.debian.org/debian trixie/main arm64 libdebhelper-perl all 13.24.1 [90.9 kB]
Get: 46 http://deb.debian.org/debian trixie/main arm64 libtool all 2.5.4-3 [539 kB]
Get: 47 http://deb.debian.org/debian trixie/main arm64 dh-autoreconf all 20 [17.1 kB]
Get: 48 http://deb.debian.org/debian trixie/main arm64 libarchive-zip-perl all 1.68-1 [104 kB]
Get: 49 http://deb.debian.org/debian trixie/main arm64 libfile-stripnondeterminism-perl all 1.14.1-2 [19.7 kB]
Get: 50 http://deb.debian.org/debian trixie/main arm64 dh-strip-nondeterminism all 1.14.1-2 [8620 B]
Get: 51 http://deb.debian.org/debian trixie/main arm64 libelf1t64 arm64 0.192-4 [189 kB]
Get: 52 http://deb.debian.org/debian trixie/main arm64 dwz arm64 0.15-1+b1 [102 kB]
Get: 53 http://deb.debian.org/debian trixie/main arm64 libunistring5 arm64 1.3-1 [449 kB]
Get: 54 http://deb.debian.org/debian trixie/main arm64 libicu72 arm64 72.1-6 [9239 kB]
Get: 55 http://deb.debian.org/debian trixie/main arm64 libxml2 arm64 2.12.7+dfsg+really2.9.14-0.2+b1 [630 kB]
Get: 56 http://deb.debian.org/debian trixie/main arm64 gettext arm64 0.23.1-1 [1610 kB]
Get: 57 http://deb.debian.org/debian trixie/main arm64 intltool-debian all 0.35.0+20060710.6 [22.9 kB]
Get: 58 http://deb.debian.org/debian trixie/main arm64 po-debconf all 1.0.21+nmu1 [248 kB]
Get: 59 http://deb.debian.org/debian trixie/main arm64 debhelper all 13.24.1 [920 kB]
Get: 60 http://deb.debian.org/debian trixie/main arm64 xml-core all 0.19 [20.1 kB]
Get: 61 http://deb.debian.org/debian trixie/main arm64 docutils-common all 0.21.2+dfsg-2 [128 kB]
Get: 62 http://deb.debian.org/debian trixie/main arm64 libgfortran5 arm64 14.2.0-12 [361 kB]
Get: 63 http://deb.debian.org/debian trixie/main arm64 libgfortran-14-dev arm64 14.2.0-12 [427 kB]
Get: 64 http://deb.debian.org/debian trixie/main arm64 gfortran-14-aarch64-linux-gnu arm64 14.2.0-12 [9791 kB]
Get: 65 http://deb.debian.org/debian trixie/main arm64 gfortran-14 arm64 14.2.0-12 [13.4 kB]
Get: 66 http://deb.debian.org/debian trixie/main arm64 libnl-3-200 arm64 3.7.0-0.3+b1 [57.0 kB]
Get: 67 http://deb.debian.org/debian trixie/main arm64 libnl-route-3-200 arm64 3.7.0-0.3+b1 [167 kB]
Get: 68 http://deb.debian.org/debian trixie/main arm64 libibverbs1 arm64 55.0-1 [58.6 kB]
Get: 69 http://deb.debian.org/debian trixie/main arm64 ibverbs-providers arm64 55.0-1 [328 kB]
Get: 70 http://deb.debian.org/debian trixie/main arm64 libz3-4 arm64 4.13.3-1 [7507 kB]
Get: 71 http://deb.debian.org/debian trixie/main arm64 libllvm17t64 arm64 1:17.0.6-20+b2 [21.3 MB]
Get: 72 http://deb.debian.org/debian trixie/main arm64 libamd-comgr2 arm64 6.0+git20231212.4510c28+dfsg-3+b2 [12.1 MB]
Get: 73 http://deb.debian.org/debian trixie/main arm64 libdrm-common all 2.4.123-1 [8084 B]
Get: 74 http://deb.debian.org/debian trixie/main arm64 libdrm2 arm64 2.4.123-1 [38.0 kB]
Get: 75 http://deb.debian.org/debian trixie/main arm64 libdrm-amdgpu1 arm64 2.4.123-1 [21.6 kB]
Get: 76 http://deb.debian.org/debian trixie/main arm64 libnuma1 arm64 2.0.18-1+b1 [21.8 kB]
Get: 77 http://deb.debian.org/debian trixie/main arm64 libhsakmt1 arm64 6.1.2+ds-1 [56.9 kB]
Get: 78 http://deb.debian.org/debian trixie/main arm64 libhsa-runtime64-1 arm64 5.7.1-3 [278 kB]
Get: 79 http://deb.debian.org/debian trixie/main arm64 libamdhip64-5 arm64 5.7.1-5 [8823 kB]
Get: 80 http://deb.debian.org/debian trixie/main arm64 libblas3 arm64 3.12.1-2 [104 kB]
Get: 81 http://deb.debian.org/debian trixie/main arm64 libblas-dev arm64 3.12.1-2 [111 kB]
Get: 82 http://deb.debian.org/debian trixie/main arm64 libboost1.83-dev arm64 1.83.0-4 [10.6 MB]
Get: 83 http://deb.debian.org/debian trixie/main arm64 libboost-atomic1.83.0 arm64 1.83.0-4 [233 kB]
Get: 84 http://deb.debian.org/debian trixie/main arm64 libboost-atomic1.83-dev arm64 1.83.0-4 [234 kB]
Get: 85 http://deb.debian.org/debian trixie/main arm64 libboost-chrono1.83.0t64 arm64 1.83.0-4 [239 kB]
Get: 86 http://deb.debian.org/debian trixie/main arm64 libboost-chrono1.83-dev arm64 1.83.0-4 [245 kB]
Get: 87 http://deb.debian.org/debian trixie/main arm64 libboost-date-time1.83.0 arm64 1.83.0-4 [231 kB]
Get: 88 http://deb.debian.org/debian trixie/main arm64 libboost-serialization1.83.0 arm64 1.83.0-4 [325 kB]
Get: 89 http://deb.debian.org/debian trixie/main arm64 libboost-serialization1.83-dev arm64 1.83.0-4 [375 kB]
Get: 90 http://deb.debian.org/debian trixie/main arm64 libboost-date-time1.83-dev arm64 1.83.0-4 [239 kB]
Get: 91 http://deb.debian.org/debian trixie/main arm64 libboost-dev arm64 1.83.0.2+b2 [3828 B]
Get: 92 http://deb.debian.org/debian trixie/main arm64 libevent-core-2.1-7t64 arm64 2.1.12-stable-10+b1 [126 kB]
Get: 93 http://deb.debian.org/debian trixie/main arm64 libevent-pthreads-2.1-7t64 arm64 2.1.12-stable-10+b1 [54.4 kB]
Get: 94 http://deb.debian.org/debian trixie/main arm64 librdmacm1t64 arm64 55.0-1 [67.0 kB]
Get: 95 http://deb.debian.org/debian trixie/main arm64 libfabric1 arm64 1.17.0-3.1 [480 kB]
Get: 96 http://deb.debian.org/debian trixie/main arm64 libhwloc15 arm64 2.11.2-1 [141 kB]
Get: 97 http://deb.debian.org/debian trixie/main arm64 libmunge2 arm64 0.5.16-1 [19.2 kB]
Get: 98 http://deb.debian.org/debian trixie/main arm64 libpciaccess0 arm64 0.17-3+b3 [51.2 kB]
Get: 99 http://deb.debian.org/debian trixie/main arm64 libxau6 arm64 1:1.0.11-1 [20.6 kB]
Get: 100 http://deb.debian.org/debian trixie/main arm64 libxdmcp6 arm64 1:1.1.5-1 [27.8 kB]
Get: 101 http://deb.debian.org/debian trixie/main arm64 libxcb1 arm64 1.17.0-2+b1 [143 kB]
Get: 102 http://deb.debian.org/debian trixie/main arm64 libx11-data all 2:1.8.10-2 [337 kB]
Get: 103 http://deb.debian.org/debian trixie/main arm64 libx11-6 arm64 2:1.8.10-2 [789 kB]
Get: 104 http://deb.debian.org/debian trixie/main arm64 libxext6 arm64 2:1.3.4-1+b3 [49.2 kB]
Get: 105 http://deb.debian.org/debian trixie/main arm64 libxnvctrl0 arm64 535.171.04-1+b2 [14.0 kB]
Get: 106 http://deb.debian.org/debian trixie/main arm64 ocl-icd-libopencl1 arm64 2.3.2-1+b2 [39.3 kB]
Get: 107 http://deb.debian.org/debian trixie/main arm64 libhwloc-plugins arm64 2.11.2-1 [17.9 kB]
Get: 108 http://deb.debian.org/debian trixie/main arm64 libpmix2t64 arm64 5.0.6-1 [577 kB]
Get: 109 http://deb.debian.org/debian trixie/main arm64 libibumad3 arm64 55.0-1 [27.2 kB]
Get: 110 http://deb.debian.org/debian trixie/main arm64 libibmad5 arm64 55.0-1 [41.3 kB]
Get: 111 http://deb.debian.org/debian trixie/main arm64 libucx0 arm64 1.17.0+ds-3 [959 kB]
Get: 112 http://deb.debian.org/debian trixie/main arm64 libopenmpi40 arm64 5.0.6-3 [2087 kB]
Get: 113 http://deb.debian.org/debian trixie/main arm64 libboost-mpi1.83.0 arm64 1.83.0-4 [268 kB]
Get: 114 http://deb.debian.org/debian trixie/main arm64 openmpi-common all 5.0.6-3 [97.0 kB]
Get: 115 http://deb.debian.org/debian trixie/main arm64 libnl-3-dev arm64 3.7.0-0.3+b1 [101 kB]
Get: 116 http://deb.debian.org/debian trixie/main arm64 libnl-route-3-dev arm64 3.7.0-0.3+b1 [198 kB]
Get: 117 http://deb.debian.org/debian trixie/main arm64 libibverbs-dev arm64 55.0-1 [637 kB]
Get: 118 http://deb.debian.org/debian trixie/main arm64 libnuma-dev arm64 2.0.18-1+b1 [37.8 kB]
Get: 119 http://deb.debian.org/debian trixie/main arm64 libltdl7 arm64 2.5.4-3 [415 kB]
Get: 120 http://deb.debian.org/debian trixie/main arm64 libltdl-dev arm64 2.5.4-3 [168 kB]
Get: 121 http://deb.debian.org/debian trixie/main arm64 libhwloc-dev arm64 2.11.2-1 [237 kB]
Get: 122 http://deb.debian.org/debian trixie/main arm64 libevent-2.1-7t64 arm64 2.1.12-stable-10+b1 [170 kB]
Get: 123 http://deb.debian.org/debian trixie/main arm64 libevent-extra-2.1-7t64 arm64 2.1.12-stable-10+b1 [102 kB]
Get: 124 http://deb.debian.org/debian trixie/main arm64 libevent-openssl-2.1-7t64 arm64 2.1.12-stable-10+b1 [60.4 kB]
Get: 125 http://deb.debian.org/debian trixie/main arm64 libevent-dev arm64 2.1.12-stable-10+b1 [304 kB]
Get: 126 http://deb.debian.org/debian trixie/main arm64 zlib1g-dev arm64 1:1.3.dfsg+really1.3.1-1+b1 [917 kB]
Get: 127 http://deb.debian.org/debian trixie/main arm64 python3-defusedxml all 0.7.1-3 [43.4 kB]
Get: 128 http://deb.debian.org/debian trixie/main arm64 libjs-jquery all 3.6.1+dfsg+~3.5.14-1 [326 kB]
Get: 129 http://deb.debian.org/debian trixie/main arm64 libjs-underscore all 1.13.4~dfsg+~1.11.4-3 [116 kB]
Get: 130 http://deb.debian.org/debian trixie/main arm64 libjs-sphinxdoc all 8.1.3-4 [30.4 kB]
Get: 131 http://deb.debian.org/debian trixie/main arm64 libjson-perl all 4.10000-1 [87.5 kB]
Get: 132 http://deb.debian.org/debian trixie/main arm64 sphinx-common all 8.1.3-4 [616 kB]
Get: 133 http://deb.debian.org/debian trixie/main arm64 python3-alabaster all 0.7.16-0.1 [27.9 kB]
Get: 134 http://deb.debian.org/debian trixie/main arm64 python-babel-localedata all 2.17.0-1 [6050 kB]
Get: 135 http://deb.debian.org/debian trixie/main arm64 python3-babel all 2.17.0-1 [117 kB]
Get: 136 http://deb.debian.org/debian trixie/main arm64 python3-roman all 5.0-1 [10.6 kB]
Get: 137 http://deb.debian.org/debian trixie/main arm64 python3-docutils all 0.21.2+dfsg-2 [403 kB]
Get: 138 http://deb.debian.org/debian trixie/main arm64 python3-imagesize all 1.4.1-1 [6688 B]
Get: 139 http://deb.debian.org/debian trixie/main arm64 python3-markupsafe arm64 2.1.5-1+b3 [14.0 kB]
Get: 140 http://deb.debian.org/debian trixie/main arm64 python3-jinja2 all 3.1.5-2 [107 kB]
Get: 141 http://deb.debian.org/debian trixie/main arm64 python3-packaging all 24.2-1 [55.3 kB]
Get: 142 http://deb.debian.org/debian trixie/main arm64 python3-pygments all 2.18.0+dfsg-2 [836 kB]
Get: 143 http://deb.debian.org/debian trixie/main arm64 python3-certifi all 2024.12.14+ds-1 [9624 B]
Get: 144 http://deb.debian.org/debian trixie/main arm64 python3-charset-normalizer arm64 3.4.0-1+b1 [129 kB]
Get: 145 http://deb.debian.org/debian trixie/main arm64 python3-idna all 3.8-2 [41.6 kB]
Get: 146 http://deb.debian.org/debian trixie/main arm64 python3-urllib3 all 2.3.0-1 [114 kB]
Get: 147 http://deb.debian.org/debian trixie/main arm64 python3-chardet all 5.2.0+dfsg-2 [108 kB]
Get: 148 http://deb.debian.org/debian trixie/main arm64 python3-requests all 2.32.3+dfsg-1 [71.9 kB]
Get: 149 http://deb.debian.org/debian trixie/main arm64 python3-snowballstemmer all 2.2.0-4 [58.0 kB]
Get: 150 http://deb.debian.org/debian trixie/main arm64 python3-sphinx all 8.1.3-4 [468 kB]
Get: 151 http://deb.debian.org/debian trixie/main arm64 libpmix-dev arm64 5.0.6-1 [3933 kB]
Get: 152 http://deb.debian.org/debian trixie/main arm64 libjs-jquery-ui all 1.13.2+dfsg-1 [250 kB]
Get: 153 http://deb.debian.org/debian trixie/main arm64 openmpi-bin arm64 5.0.6-3 [180 kB]
Get: 154 http://deb.debian.org/debian trixie/main arm64 libopenmpi-dev arm64 5.0.6-3 [1088 kB]
Get: 155 http://deb.debian.org/debian trixie/main arm64 mpi-default-dev arm64 1.18 [3372 B]
Get: 156 http://deb.debian.org/debian trixie/main arm64 libboost-mpi1.83-dev arm64 1.83.0-4 [291 kB]
Get: 157 http://deb.debian.org/debian trixie/main arm64 libboost-mpi-dev arm64 1.83.0.2+b2 [3668 B]
Get: 158 http://deb.debian.org/debian trixie/main arm64 libboost-serialization-dev arm64 1.83.0.2+b2 [3816 B]
Get: 159 http://deb.debian.org/debian trixie/main arm64 libboost-system1.83.0 arm64 1.83.0-4 [231 kB]
Get: 160 http://deb.debian.org/debian trixie/main arm64 libboost-system1.83-dev arm64 1.83.0-4 [231 kB]
Get: 161 http://deb.debian.org/debian trixie/main arm64 libboost-thread1.83.0 arm64 1.83.0-4 [265 kB]
Get: 162 http://deb.debian.org/debian trixie/main arm64 libboost-thread1.83-dev arm64 1.83.0-4 [277 kB]
Get: 163 http://deb.debian.org/debian trixie/main arm64 libboost-thread-dev arm64 1.83.0.2+b2 [3616 B]
Get: 164 http://deb.debian.org/debian trixie/main arm64 libopenblas0-pthread arm64 0.3.28+ds-4 [4930 kB]
Get: 165 http://deb.debian.org/debian trixie/main arm64 libtmglib3 arm64 3.12.1-2 [98.6 kB]
Get: 166 http://deb.debian.org/debian trixie/main arm64 liblapacke arm64 3.12.1-2 [338 kB]
Get: 167 http://deb.debian.org/debian trixie/main arm64 libopenblas-pthread-dev arm64 0.3.28+ds-4 [3627 kB]
Get: 168 http://deb.debian.org/debian trixie/main arm64 libtmglib-dev arm64 3.12.1-2 [103 kB]
Get: 169 http://deb.debian.org/debian trixie/main arm64 liblapacke-dev arm64 3.12.1-2 [353 kB]
Get: 170 http://deb.debian.org/debian trixie/main arm64 libopenblas0 arm64 0.3.28+ds-4 [41.0 kB]
Get: 171 http://deb.debian.org/debian trixie/main arm64 libopenblas-dev arm64 0.3.28+ds-4 [54.5 kB]
Get: 172 http://deb.debian.org/debian trixie/main arm64 rubygems-integration all 1.19 [5488 B]
Get: 173 http://deb.debian.org/debian trixie/main arm64 ruby3.3 arm64 3.3.7-1 [828 kB]
Get: 174 http://deb.debian.org/debian trixie/main arm64 ruby-rubygems all 3.6.3-1 [406 kB]
Get: 175 http://deb.debian.org/debian trixie/main arm64 ruby arm64 1:3.3~3.2 [6200 B]
Get: 176 http://deb.debian.org/debian trixie/main arm64 rake all 13.2.1-1 [65.2 kB]
Get: 177 http://deb.debian.org/debian trixie/main arm64 ruby-did-you-mean all 1.6.3-2 [20.9 kB]
Get: 178 http://deb.debian.org/debian trixie/main arm64 ruby-minitest all 5.25.4-1 [66.2 kB]
Get: 179 http://deb.debian.org/debian trixie/main arm64 ruby-net-telnet all 0.2.0-1 [13.1 kB]
Get: 180 http://deb.debian.org/debian trixie/main arm64 ruby-power-assert all 2.0.3-1 [11.8 kB]
Get: 181 http://deb.debian.org/debian trixie/main arm64 ruby-test-unit all 3.6.2-1 [79.1 kB]
Get: 182 http://deb.debian.org/debian trixie/main arm64 ruby-webrick all 1.8.1-1 [51.4 kB]
Get: 183 http://deb.debian.org/debian trixie/main arm64 ruby-xmlrpc all 0.3.3-2 [24.4 kB]
Get: 184 http://deb.debian.org/debian trixie/main arm64 libyaml-0-2 arm64 0.2.5-2 [49.2 kB]
Get: 185 http://deb.debian.org/debian trixie/main arm64 libruby3.3 arm64 3.3.7-1 [6122 kB]
Get: 186 http://deb.debian.org/debian trixie/main arm64 libruby arm64 1:3.3~3.2 [5084 B]
Get: 187 http://deb.debian.org/debian trixie/main arm64 mpi-default-bin arm64 1.18 [2576 B]
Fetched 148 MB in 1s (114 MB/s)
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Adding 'diversion of /lib/aarch64-linux-gnu/libhistory.so.8 to /lib/aarch64-linux-gnu/libhistory.so.8.usr-is-merged by libreadline8t64'
Adding 'diversion of /lib/aarch64-linux-gnu/libhistory.so.8.2 to /lib/aarch64-linux-gnu/libhistory.so.8.2.usr-is-merged by libreadline8t64'
Adding 'diversion of /lib/aarch64-linux-gnu/libreadline.so.8 to /lib/aarch64-linux-gnu/libreadline.so.8.usr-is-merged by libreadline8t64'
Adding 'diversion of /lib/aarch64-linux-gnu/libreadline.so.8.2 to /lib/aarch64-linux-gnu/libreadline.so.8.2.usr-is-merged by libreadline8t64'
Unpacking libreadline8t64:arm64 (8.2-6) ...
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Setting up libpython3.13-minimal:arm64 (3.13.2-1) ...
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Unpacking python3.13 (3.13.2-1) ...
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Setting up python3-minimal (3.13.1-2) ...
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Unpacking libmagic-mgc (1:5.45-3+b1) ...
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Unpacking libkeyutils1:arm64 (1.6.3-4) ...
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Unpacking libkrb5-3:arm64 (1.21.3-4) ...
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Unpacking libgssapi-krb5-2:arm64 (1.21.3-4) ...
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Current default time zone: 'Etc/UTC'
Local time is now: Mon Mar 16 19:33:15 UTC 2026.
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done.
Reading package lists...
Building dependency tree...
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-> Finished parsing the build-deps
I: Building the package
I: user script /srv/workspace/pbuilder/1540839/tmp/hooks/A99_set_merged_usr starting
Not re-configuring usrmerge for trixie
I: user script /srv/workspace/pbuilder/1540839/tmp/hooks/A99_set_merged_usr finished
hostname: Name or service not known
I: Running cd /build/reproducible-path/molds-0.3.1/ && 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 > ../molds_0.3.1-2_source.changes
dpkg-buildpackage: info: source package molds
dpkg-buildpackage: info: source version 0.3.1-2
dpkg-buildpackage: info: source distribution unstable
dpkg-buildpackage: info: source changed by Andreas Tille <tille@debian.org>
dpkg-source --before-build .
dpkg-buildpackage: info: host architecture arm64
debian/rules clean
dh clean
debian/rules override_dh_auto_clean
make[1]: Entering directory '/build/reproducible-path/molds-0.3.1'
mkdir -p src/obj
dh_auto_clean --sourcedirectory=src -- -f Makefile_GNU clean
cd src && make -j12 clean -f Makefile_GNU clean
make[2]: Entering directory '/build/reproducible-path/molds-0.3.1/src'
rm -f obj/Enums.o obj/PrintController.o obj/MolDSException.o obj/MallocerFreer.o obj/MpiProcess.o obj/AsyncCommunicator.o obj/Blas.o obj/Lapack.o obj/Utilities.o obj/MathUtilities.o obj/EularAngle.o obj/Parameters.o obj/Atom.o obj/Hatom.o obj/Liatom.o obj/Catom.o obj/Natom.o obj/Oatom.o obj/Satom.o obj/EnvironmentalPointCharge.o obj/AtomFactory.o obj/Molecule.o obj/InputParser.o obj/GTOExpansionSTO.o obj/RealSphericalHarmonicsIndex.o obj/MOLogger.o obj/DensityLogger.o obj/HoleDensityLogger.o obj/ParticleDensityLogger.o obj/Cndo2.o obj/Indo.o obj/ZindoS.o obj/Mndo.o obj/Am1.o obj/Am1D.o obj/Pm3.o obj/Pm3D.o obj/Pm3Pddg.o obj/ElectronicStructureFactory.o obj/MD.o obj/MC.o obj/RPMD.o obj/NASCO.o obj/Optimizer.o obj/ConjugateGradient.o obj/SteepestDescent.o obj/BFGS.o obj/GEDIIS.o obj/OptimizerFactory.o obj/MolDS.o obj/Main.o molds obj/objfile.dep
make[2]: Nothing to be done for 'clean'.
make[2]: Leaving directory '/build/reproducible-path/molds-0.3.1/src'
rm -rf test/temp.dat src/obj
make[1]: Leaving directory '/build/reproducible-path/molds-0.3.1'
dh_clean
debian/rules binary
dh binary
dh_update_autotools_config
dh_autoreconf
debian/rules override_dh_auto_build
make[1]: Entering directory '/build/reproducible-path/molds-0.3.1'
mkdir -p src/obj
dh_auto_build --sourcedirectory=src -- -f Makefile_GNU
cd src && make -j12 "INSTALL=install --strip-program=true" -f Makefile_GNU
make[2]: Entering directory '/build/reproducible-path/molds-0.3.1/src'
mpicxx -MM base/Enums.cpp base/PrintController.cpp base/MolDSException.cpp base/MallocerFreer.cpp mpi/MpiProcess.cpp mpi/AsyncCommunicator.cpp wrappers/Blas.cpp wrappers/Lapack.cpp base/Utilities.cpp base/MathUtilities.cpp base/EularAngle.cpp base/Parameters.cpp base/atoms/Atom.cpp base/atoms/Hatom.cpp base/atoms/Liatom.cpp base/atoms/Catom.cpp base/atoms/Natom.cpp base/atoms/Oatom.cpp base/atoms/Satom.cpp base/atoms/mm/EnvironmentalPointCharge.cpp base/factories/AtomFactory.cpp base/Molecule.cpp base/InputParser.cpp base/GTOExpansionSTO.cpp base/RealSphericalHarmonicsIndex.cpp base/loggers/MOLogger.cpp base/loggers/DensityLogger.cpp base/loggers/HoleDensityLogger.cpp base/loggers/ParticleDensityLogger.cpp cndo/Cndo2.cpp indo/Indo.cpp zindo/ZindoS.cpp mndo/Mndo.cpp am1/Am1.cpp am1/Am1D.cpp pm3/Pm3.cpp pm3/Pm3D.cpp pm3/Pm3Pddg.cpp base/factories/ElectronicStructureFactory.cpp md/MD.cpp mc/MC.cpp rpmd/RPMD.cpp nasco/NASCO.cpp optimization/Optimizer.cpp optimization/ConjugateGradient.cpp optimization/SteepestDescent.cpp optimization/BFGS.cpp optimization/GEDIIS.cpp base/factories/OptimizerFactory.cpp base/MolDS.cpp Main.cpp -I/usr/include/mpi -I/usr/lib/openblas-base//include/ | sed 's/^\([^ ]\)/obj\/\1/g' | sed 's/\($*\)\.o[ :]*/\1.o : /g' > obj/objfile.dep
mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Enums.o base/Enums.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c
mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/PrintController.o base/PrintController.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c
mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/MolDSException.o base/MolDSException.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c
mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/MallocerFreer.o base/MallocerFreer.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c
mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/MpiProcess.o mpi/MpiProcess.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c
mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/AsyncCommunicator.o mpi/AsyncCommunicator.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c
mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Blas.o wrappers/Blas.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c
mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Lapack.o wrappers/Lapack.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c
mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Utilities.o base/Utilities.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c
mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/MathUtilities.o base/MathUtilities.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c
mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/EularAngle.o base/EularAngle.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c
mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Parameters.o base/Parameters.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c
mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Atom.o base/atoms/Atom.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c
In file included from base/MallocerFreer.cpp:36:
base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat]
64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;}
| ^~~~~~~~
In file included from base/Parameters.cpp:39:
base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat]
64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;}
| ^~~~~~~~
base/MolDSException.cpp: In member function 'void MolDS_base::MolDSException::GetBacktrace(int)':
base/MolDSException.cpp:61:26: warning: comparison of integer expressions of different signedness: 'size_t' {aka 'long unsigned int'} and 'int' [-Wsign-compare]
61 | if(this->backtraceSize==bufsize){
| ~~~~~~~~~~~~~~~~~~~^~~~~~~~~
base/MolDSException.cpp: In member function 'virtual const char* MolDS_base::MolDSException::what() const':
base/MolDSException.cpp:113:24: warning: comparison of integer expressions of different signedness: 'int' and 'const size_t' {aka 'const long unsigned int'} [-Wsign-compare]
113 | for(int i = 0; i < this->backtraceSize; i++){
| ~~^~~~~~~~~~~~~~~~~~~~~
mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Hatom.o base/atoms/Hatom.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c
base/MolDSException.cpp: In instantiation of 'void MolDS_base::MolDSException::serialize(Archive&, unsigned int) [with Archive = boost::archive::text_oarchive]':
/usr/include/boost/serialization/access.hpp:116:20: required from 'static void boost::serialization::access::serialize(Archive&, T&, unsigned int) [with Archive = boost::archive::text_oarchive; T = MolDS_base::MolDSException]'
116 | t.serialize(ar, file_version);
| ~~~~~~~~~~~^~~~~~~~~~~~~~~~~~
/usr/include/boost/serialization/serialization.hpp:59:22: required from 'void boost::serialization::serialize(Archive&, T&, unsigned int) [with Archive = boost::archive::text_oarchive; T = MolDS_base::MolDSException]'
59 | access::serialize(ar, t, static_cast<unsigned int>(file_version));
| ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
/usr/include/boost/serialization/serialization.hpp:109:14: required from 'void boost::serialization::serialize_adl(Archive&, T&, unsigned int) [with Archive = boost::archive::text_oarchive; T = MolDS_base::MolDSException]'
109 | serialize(ar, t, v);
| ~~~~~~~~~^~~~~~~~~~
/usr/include/boost/archive/detail/oserializer.hpp:155:40: required from 'void boost::archive::detail::oserializer<Archive, T>::save_object_data(boost::archive::detail::basic_oarchive&, const void*) const [with Archive = boost::archive::text_oarchive; T = MolDS_base::MolDSException]'
155 | boost::serialization::serialize_adl(
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^
156 | boost::serialization::smart_cast_reference<Archive &>(ar),
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
157 | * static_cast<T *>(const_cast<void *>(x)),
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
158 | version()
| ~~~~~~~~~
159 | );
| ~
/usr/include/boost/archive/detail/oserializer.hpp:107:7: [ skipping 2 instantiation contexts, use -ftemplate-backtrace-limit=0 to disable ]
/usr/include/boost/archive/detail/oserializer.hpp:317:22: required from 'static void boost::archive::detail::save_non_pointer_type<Archive>::invoke(Archive&, const T&) [with T = MolDS_base::MolDSException; Archive = boost::archive::text_oarchive]'
317 | typex::invoke(ar, t);
| ~~~~~~~~~~~~~^~~~~~~
/usr/include/boost/archive/detail/oserializer.hpp:541:18: required from 'void boost::archive::save(Archive&, T&) [with Archive = text_oarchive; T = const MolDS_base::MolDSException]'
541 | typex::invoke(ar, t);
| ~~~~~~~~~~~~~^~~~~~~
/usr/include/boost/archive/detail/common_oarchive.hpp:71:22: required from 'void boost::archive::detail::common_oarchive<Archive>::save_override(T&) [with T = const MolDS_base::MolDSException; Archive = boost::archive::text_oarchive]'
71 | archive::save(* this->This(), t);
| ~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~
/usr/include/boost/archive/basic_text_oarchive.hpp:83:52: required from 'void boost::archive::basic_text_oarchive<Archive>::save_override(T&) [with T = const MolDS_base::MolDSException; Archive = boost::archive::text_oarchive]'
83 | this->detail_common_oarchive::save_override(t);
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~
/usr/include/boost/archive/detail/interface_oarchive.hpp:70:36: required from 'Archive& boost::archive::detail::interface_oarchive<Archive>::operator<<(const T&) [with T = MolDS_base::MolDSException; Archive = boost::archive::text_oarchive]'
70 | this->This()->save_override(t);
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~
base/MolDSException.cpp:164:16: required from here
164 | oa << (*this);
| ^
base/MolDSException.cpp:136:21: warning: comparison of integer expressions of different signedness: 'int' and 'size_t' {aka 'long unsigned int'} [-Wsign-compare]
136 | for(int i = 0; i < this->backtraceSize; i++){
| ~~^~~~~~~~~~~~~~~~~~~~~
base/MolDSException.cpp: In instantiation of 'void MolDS_base::MolDSException::serialize(Archive&, unsigned int) [with Archive = boost::archive::text_iarchive]':
/usr/include/boost/serialization/access.hpp:116:20: required from 'static void boost::serialization::access::serialize(Archive&, T&, unsigned int) [with Archive = boost::archive::text_iarchive; T = MolDS_base::MolDSException]'
116 | t.serialize(ar, file_version);
| ~~~~~~~~~~~^~~~~~~~~~~~~~~~~~
/usr/include/boost/serialization/serialization.hpp:59:22: required from 'void boost::serialization::serialize(Archive&, T&, unsigned int) [with Archive = boost::archive::text_iarchive; T = MolDS_base::MolDSException]'
59 | access::serialize(ar, t, static_cast<unsigned int>(file_version));
| ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
/usr/include/boost/serialization/serialization.hpp:109:14: required from 'void boost::serialization::serialize_adl(Archive&, T&, unsigned int) [with Archive = boost::archive::text_iarchive; T = MolDS_base::MolDSException]'
109 | serialize(ar, t, v);
| ~~~~~~~~~^~~~~~~~~~
/usr/include/boost/archive/detail/iserializer.hpp:189:40: required from 'void boost::archive::detail::iserializer<Archive, T>::load_object_data(boost::archive::detail::basic_iarchive&, void*, unsigned int) const [with Archive = boost::archive::text_iarchive; T = MolDS_base::MolDSException]'
189 | boost::serialization::serialize_adl(
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^
190 | boost::serialization::smart_cast_reference<Archive &>(ar),
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
191 | * static_cast<T *>(x),
| ~~~~~~~~~~~~~~~~~~~~~~
192 | file_version
| ~~~~~~~~~~~~
193 | );
| ~
/usr/include/boost/archive/detail/iserializer.hpp:122:7: required from 'class boost::archive::detail::iserializer<boost::archive::text_iarchive, MolDS_base::MolDSException>'
122 | class iserializer : public basic_iserializer
| ^~~~~~~~~~~
/usr/include/boost/archive/detail/iserializer.hpp:370:31: [ skipping 8 instantiation contexts, use -ftemplate-backtrace-limit=0 to disable ]
/usr/include/boost/archive/detail/iserializer.hpp:626:18: required from 'void boost::archive::load(Archive&, T&) [with Archive = text_iarchive; T = MolDS_base::MolDSException*]'
626 | typex::invoke(ar, t);
| ~~~~~~~~~~~~~^~~~~~~
/usr/include/boost/archive/detail/common_iarchive.hpp:67:22: required from 'void boost::archive::detail::common_iarchive<Archive>::load_override(T&) [with T = MolDS_base::MolDSException*; Archive = boost::archive::text_iarchive]'
67 | archive::load(* this->This(), t);
| ~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~
/usr/include/boost/archive/basic_text_iarchive.hpp:70:52: required from 'void boost::archive::basic_text_iarchive<Archive>::load_override(T&) [with T = MolDS_base::MolDSException*; Archive = boost::archive::text_iarchive]'
70 | this->detail_common_iarchive::load_override(t);
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~
/usr/include/boost/archive/text_iarchive.hpp:82:52: required from 'void boost::archive::text_iarchive_impl<Archive>::load_override(T&) [with T = MolDS_base::MolDSException*; Archive = boost::archive::text_iarchive]'
82 | basic_text_iarchive<Archive>::load_override(t);
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~
/usr/include/boost/archive/detail/interface_iarchive.hpp:68:36: required from 'Archive& boost::archive::detail::interface_iarchive<Archive>::operator>>(T&) [with T = MolDS_base::MolDSException*; Archive = boost::archive::text_iarchive]'
68 | this->This()->load_override(t);
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~
base/MolDSException.cpp:171:10: required from here
171 | ia >> p;
| ^
base/MolDSException.cpp:136:21: warning: comparison of integer expressions of different signedness: 'int' and 'size_t' {aka 'long unsigned int'} [-Wsign-compare]
136 | for(int i = 0; i < this->backtraceSize; i++){
| ~~^~~~~~~~~~~~~~~~~~~~~
wrappers/Lapack.cpp: In member function 'MolDS_wrappers::molds_lapack_int MolDS_wrappers::Lapack::Dsyevd(double**, double*, MolDS_wrappers::molds_lapack_int, bool)':
wrappers/Lapack.cpp:131:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
131 | catch(MolDSException ex){
| ^~
wrappers/Lapack.cpp: In member function 'MolDS_wrappers::molds_lapack_int MolDS_wrappers::Lapack::Dgetrs(double**, double**, MolDS_wrappers::molds_lapack_int, MolDS_wrappers::molds_lapack_int) const':
wrappers/Lapack.cpp:243:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
243 | catch(MolDSException ex){
| ^~
In file included from wrappers/Lapack.cpp:31:
wrappers/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T***, size_t, size_t) const [with T = double; size_t = long unsigned int]':
wrappers/Lapack.cpp:119:51: required from here
119 | MallocerFreer::GetInstance()->Malloc<double>(&tmpMatrix, size, size);
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~
wrappers/../base/MallocerFreer.h:77:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
77 | catch(MolDSException ex){
| ^~
wrappers/Blas.cpp: In member function 'void MolDS_wrappers::Blas::Dsymv(MolDS_wrappers::molds_blas_int, const double* const*, const double*, double*) const':
wrappers/Blas.cpp:203:9: warning: unused variable 'isColumnMajorMatrixA' [-Wunused-variable]
203 | bool isColumnMajorMatrixA = false; // because, in general, C/C++ style is row-major.
| ^~~~~~~~~~~~~~~~~~~~
wrappers/Blas.cpp: In member function 'void MolDS_wrappers::Blas::Dgemmm(bool, bool, bool, MolDS_wrappers::molds_blas_int, MolDS_wrappers::molds_blas_int, MolDS_wrappers::molds_blas_int, MolDS_wrappers::molds_blas_int, double, const double* const*, const double* const*, const double* const*, double, double**) const':
wrappers/Blas.cpp:451:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
451 | catch(MolDSException ex){
| ^~
In file included from wrappers/Blas.cpp:32:
wrappers/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T***, size_t, size_t) const [with T = double; size_t = long unsigned int]':
wrappers/Blas.cpp:440:51: required from here
440 | MallocerFreer::GetInstance()->Malloc<double>(&matrixBC, k, n);
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~
wrappers/../base/MallocerFreer.h:77:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
77 | catch(MolDSException ex){
| ^~
In file included from base/atoms/Hatom.cpp:35:
base/atoms/../Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat]
64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;}
| ^~~~~~~~
mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Liatom.o base/atoms/Liatom.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c
base/Utilities.cpp: In static member function 'static std::string MolDS_base::Utilities::TrimString(std::string)':
base/Utilities.cpp:89:21: warning: comparison of integer expressions of different signedness: 'int' and 'std::__cxx11::basic_string<char>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
89 | for(int n = 0; n < str.length(); n++ ){
| ~~^~~~~~~~~~~~~~
mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Catom.o base/atoms/Catom.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c
base/atoms/Atom.cpp: In constructor 'MolDS_base_atoms::Atom::Atom(int)':
base/atoms/Atom.cpp:53:20: warning: catching polymorphic type 'class std::exception' by value [-Wcatch-value=]
53 | catch(exception ex){
| ^~
base/atoms/Atom.cpp: In member function 'double MolDS_base_atoms::Atom::GetAtomicBasisValue(double, double, double, int, MolDS_base::TheoryType) const':
base/atoms/Atom.cpp:181:27: warning: comparison of integer expressions of different signedness: 'std::vector<MolDS_base::OrbitalType>::size_type' {aka 'long unsigned int'} and 'int' [-Wsign-compare]
181 | if(this->valence.size()<=valenceIndex){
| ~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~
mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Natom.o base/atoms/Natom.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c
mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Oatom.o base/atoms/Oatom.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c
mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Satom.o base/atoms/Satom.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c
mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/EnvironmentalPointCharge.o base/atoms/mm/EnvironmentalPointCharge.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c
In file included from base/atoms/Liatom.cpp:34:
base/atoms/../Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat]
64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;}
| ^~~~~~~~
In file included from base/atoms/Catom.cpp:34:
base/atoms/../Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat]
64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;}
| ^~~~~~~~
In file included from base/atoms/Oatom.cpp:34:
base/atoms/../Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat]
64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;}
| ^~~~~~~~
In file included from base/atoms/Natom.cpp:34:
base/atoms/../Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat]
64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;}
| ^~~~~~~~
In file included from base/atoms/Satom.cpp:34:
base/atoms/../Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat]
64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;}
| ^~~~~~~~
base/atoms/Hatom.cpp: In member function 'virtual void MolDS_base_atoms::Hatom::SetAtomicParameters()':
base/atoms/Hatom.cpp:55:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<MolDS_base::OrbitalType>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
55 | for(int i=0; i<this->valence.size();i++){
| ~^~~~~~~~~~~~~~~~~~~~~
mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/AtomFactory.o base/factories/AtomFactory.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c
mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Molecule.o base/Molecule.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c
In file included from base/atoms/mm/EnvironmentalPointCharge.cpp:34:
base/atoms/mm/../../Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat]
64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;}
| ^~~~~~~~
base/atoms/Liatom.cpp: In member function 'virtual void MolDS_base_atoms::Liatom::SetAtomicParameters()':
base/atoms/Liatom.cpp:56:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<MolDS_base::OrbitalType>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
56 | for(int i=0; i<this->valence.size();i++){
| ~^~~~~~~~~~~~~~~~~~~~~
In file included from /usr/include/boost/smart_ptr/detail/requires_cxx11.hpp:9,
from /usr/include/boost/smart_ptr/shared_ptr.hpp:17,
from /usr/include/boost/shared_ptr.hpp:17,
from /usr/include/boost/format/alt_sstream.hpp:22,
from /usr/include/boost/format/internals.hpp:24,
from /usr/include/boost/format.hpp:38,
from mpi/AsyncCommunicator.cpp:26:
/usr/include/boost/bind.hpp:36:1: note: '#pragma message: The practice of declaring the Bind placeholders (_1, _2, ...) in the global namespace is deprecated. Please use <boost/bind/bind.hpp> + using namespace boost::placeholders, or define BOOST_BIND_GLOBAL_PLACEHOLDERS to retain the current behavior.'
36 | BOOST_PRAGMA_MESSAGE(
| ^~~~~~~~~~~~~~~~~~~~
base/atoms/Oatom.cpp: In member function 'virtual void MolDS_base_atoms::Oatom::SetAtomicParameters()':
base/atoms/Oatom.cpp:55:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<MolDS_base::OrbitalType>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
55 | for(int i=0; i<this->valence.size();i++){
| ~^~~~~~~~~~~~~~~~~~~~~
mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/InputParser.o base/InputParser.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c
base/atoms/Catom.cpp: In member function 'virtual void MolDS_base_atoms::Catom::SetAtomicParameters()':
base/atoms/Catom.cpp:55:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<MolDS_base::OrbitalType>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
55 | for(int i=0; i<this->valence.size();i++){
| ~^~~~~~~~~~~~~~~~~~~~~
base/atoms/Satom.cpp: In member function 'virtual void MolDS_base_atoms::Satom::SetAtomicParameters()':
base/atoms/Satom.cpp:63:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<MolDS_base::OrbitalType>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
63 | for(int i=0; i<this->valence.size();i++){
| ~^~~~~~~~~~~~~~~~~~~~~
In file included from base/Molecule.cpp:39:
base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat]
64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;}
| ^~~~~~~~
base/atoms/Natom.cpp: In member function 'virtual void MolDS_base_atoms::Natom::SetAtomicParameters()':
base/atoms/Natom.cpp:55:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<MolDS_base::OrbitalType>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
55 | for(int i=0; i<this->valence.size();i++){
| ~^~~~~~~~~~~~~~~~~~~~~
mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/GTOExpansionSTO.o base/GTOExpansionSTO.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c
mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/RealSphericalHarmonicsIndex.o base/RealSphericalHarmonicsIndex.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c
In file included from base/InputParser.cpp:40:
base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat]
64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;}
| ^~~~~~~~
mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/MOLogger.o base/loggers/MOLogger.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c
mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/DensityLogger.o base/loggers/DensityLogger.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c
mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/HoleDensityLogger.o base/loggers/HoleDensityLogger.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c
mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/ParticleDensityLogger.o base/loggers/ParticleDensityLogger.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c
mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Cndo2.o cndo/Cndo2.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c
base/atoms/mm/EnvironmentalPointCharge.cpp: In member function 'virtual void MolDS_base_atoms_mm::EnvironmentalPointCharge::SetAtomicParameters()':
base/atoms/mm/EnvironmentalPointCharge.cpp:48:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<MolDS_base::OrbitalType>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
48 | for(int i=0; i<this->valence.size();i++){
| ~^~~~~~~~~~~~~~~~~~~~~
In file included from base/loggers/MOLogger.cpp:41:
base/loggers/../Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat]
64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;}
| ^~~~~~~~
In file included from base/loggers/DensityLogger.cpp:42:
base/loggers/../Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat]
64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;}
| ^~~~~~~~
base/Molecule.cpp: In member function 'void MolDS_base::Molecule::Initialize()':
base/Molecule.cpp:167:20: warning: catching polymorphic type 'class std::exception' by value [-Wcatch-value=]
167 | catch(exception ex){
| ^~
base/Molecule.cpp: In member function 'void MolDS_base::Molecule::CalcXyzCOM()':
base/Molecule.cpp:312:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<MolDS_base_atoms::Atom*>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
312 | for(int i=0; i<this->atomVect->size(); i++){
| ~^~~~~~~~~~~~~~~~~~~~~~~
base/Molecule.cpp: In member function 'void MolDS_base::Molecule::CalcXyzCOC()':
base/Molecule.cpp:338:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<MolDS_base_atoms::Atom*>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
338 | for(int i=0; i<this->atomVect->size(); i++){
| ~^~~~~~~~~~~~~~~~~~~~~~~
base/Molecule.cpp: In member function 'void MolDS_base::Molecule::CalcDistanceAtoms()':
base/Molecule.cpp:356:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<MolDS_base_atoms::Atom*>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
356 | for(int a=0; a<this->atomVect->size(); a++){
| ~^~~~~~~~~~~~~~~~~~~~~~~
base/Molecule.cpp:358:21: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<MolDS_base_atoms::Atom*>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
358 | for(int b=a; b<this->atomVect->size(); b++){
| ~^~~~~~~~~~~~~~~~~~~~~~~
base/Molecule.cpp: In member function 'void MolDS_base::Molecule::CalcDistanceEpcs()':
base/Molecule.cpp:375:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<MolDS_base_atoms::Atom*>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
375 | for(int a=0; a<this->epcVect->size(); a++){
| ~^~~~~~~~~~~~~~~~~~~~~~
base/Molecule.cpp:377:21: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<MolDS_base_atoms::Atom*>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
377 | for(int b=a; b<this->epcVect->size(); b++){
| ~^~~~~~~~~~~~~~~~~~~~~~
base/Molecule.cpp: In member function 'void MolDS_base::Molecule::CalcDistanceAtomsEpcs()':
base/Molecule.cpp:394:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<MolDS_base_atoms::Atom*>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
394 | for(int a=0; a<this->atomVect->size(); a++){
| ~^~~~~~~~~~~~~~~~~~~~~~~
base/Molecule.cpp:396:21: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<MolDS_base_atoms::Atom*>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
396 | for(int b=0; b<this->epcVect->size(); b++){
| ~^~~~~~~~~~~~~~~~~~~~~~
base/Molecule.cpp: In member function 'void MolDS_base::Molecule::CalcTotalNumberAOs()':
base/Molecule.cpp:424:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<MolDS_base_atoms::Atom*>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
424 | for(int i=0; i<this->atomVect->size(); i++){
| ~^~~~~~~~~~~~~~~~~~~~~~~
base/Molecule.cpp: In member function 'void MolDS_base::Molecule::CalcTotalNumberValenceElectrons()':
base/Molecule.cpp:432:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<MolDS_base_atoms::Atom*>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
432 | for(int i=0; i<this->atomVect->size(); i++){
| ~^~~~~~~~~~~~~~~~~~~~~~~
base/Molecule.cpp: In member function 'void MolDS_base::Molecule::CalcTotalCoreMass()':
base/Molecule.cpp:439:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<MolDS_base_atoms::Atom*>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
439 | for(int i=0; i<this->atomVect->size(); i++){
| ~^~~~~~~~~~~~~~~~~~~~~~~
base/Molecule.cpp: In member function 'void MolDS_base::Molecule::OutputConfiguration() const':
base/Molecule.cpp:449:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<MolDS_base_atoms::Atom*>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
449 | for(int a=0; a<this->atomVect->size(); a++){
| ~^~~~~~~~~~~~~~~~~~~~~~~
base/Molecule.cpp: In member function 'void MolDS_base::Molecule::OutputMomenta() const':
base/Molecule.cpp:471:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<MolDS_base_atoms::Atom*>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
471 | for(int a=0; a<this->atomVect->size(); a++){
| ~^~~~~~~~~~~~~~~~~~~~~~~
base/Molecule.cpp: In member function 'void MolDS_base::Molecule::OutputEpcs() const':
base/Molecule.cpp:492:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<MolDS_base_atoms::Atom*>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
492 | for(int a=0; a<this->epcVect->size(); a++){
| ~^~~~~~~~~~~~~~~~~~~~~~
base/Molecule.cpp: In member function 'void MolDS_base::Molecule::CalcPrincipalAxes()':
base/Molecule.cpp:606:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
606 | catch(MolDSException ex){
| ^~
mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Indo.o indo/Indo.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c
base/Molecule.cpp: In member function 'void MolDS_base::Molecule::CalcInertiaTensor(double**, const double*)':
base/Molecule.cpp:620:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<MolDS_base_atoms::Atom*>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
620 | for(int a=0; a<this->atomVect->size(); a++){
| ~^~~~~~~~~~~~~~~~~~~~~~~
base/Molecule.cpp: In member function 'void MolDS_base::Molecule::Rotate(MolDS_base::EularAngle, const double*, MolDS_base::RotatedObjectType)':
base/Molecule.cpp:735:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<MolDS_base_atoms::Atom*>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
735 | for(int i=0; i<this->atomVect->size(); i++){
| ~^~~~~~~~~~~~~~~~~~~~~~~
base/Molecule.cpp: In member function 'void MolDS_base::Molecule::Translate()':
base/Molecule.cpp:807:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<MolDS_base_atoms::Atom*>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
807 | for(int i=0; i<this->atomVect->size(); i++){
| ~^~~~~~~~~~~~~~~~~~~~~~~
base/Molecule.cpp: In member function 'void MolDS_base::Molecule::BroadcastConfigurationToAllProcesses(int) const':
base/Molecule.cpp:886:37: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
886 | catch(MolDS_base::MolDSException ex){
| ^~
base/Molecule.cpp: In member function 'void MolDS_base::Molecule::BroadcastMomentaToAllProcesses(int) const':
base/Molecule.cpp:912:37: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
912 | catch(MolDS_base::MolDSException ex){
| ^~
base/Molecule.cpp: In member function 'void MolDS_base::Molecule::BroadcastPhaseSpacePointToAllProcesses(int) const':
base/Molecule.cpp:942:37: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
942 | catch(MolDS_base::MolDSException ex){
| ^~
In file included from base/Molecule.cpp:33:
base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T***, size_t, size_t) const [with T = double; size_t = long unsigned int]':
base/Molecule.cpp:110:51: required from here
110 | MallocerFreer::GetInstance()->Malloc<double>(&this->distanceAtoms, atomNum, atomNum);
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
base/MallocerFreer.h:77:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
77 | catch(MolDSException ex){
| ^~
In file included from base/Molecule.cpp:35:
base/../mpi/MpiProcess.h: In instantiation of 'void MolDS_mpi::MpiProcess::Broadcast(T*, MolDS_mpi::molds_mpi_int, int) [with T = double; MolDS_mpi::molds_mpi_int = long int]':
base/Molecule.cpp:878:54: required from here
878 | MolDS_mpi::MpiProcess::GetInstance()->Broadcast(tmp, numTransported, root);
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~
base/../mpi/MpiProcess.h:69:31: warning: comparison of integer expressions of different signedness: 'MolDS_mpi::molds_mpi_int' {aka 'long int'} and 'std::vector<MolDS_mpi::MpiProcess::Chunk>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
69 | for(molds_mpi_int i=0; i<chunks.size(); i++){
| ~^~~~~~~~~~~~~~
base/../mpi/MpiProcess.h: In instantiation of 'void MolDS_mpi::MpiProcess::SplitMessage2Chunks(std::vector<Chunk>&, int, T*, MolDS_mpi::molds_mpi_int) const [with T = double; MolDS_mpi::molds_mpi_int = long int]':
base/../mpi/MpiProcess.h:68:32: required from 'void MolDS_mpi::MpiProcess::Broadcast(T*, MolDS_mpi::molds_mpi_int, int) [with T = double; MolDS_mpi::molds_mpi_int = long int]'
68 | this->SplitMessage2Chunks(chunks, tag, values, num);
| ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~
base/Molecule.cpp:878:54: required from here
878 | MolDS_mpi::MpiProcess::GetInstance()->Broadcast(tmp, numTransported, root);
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~
base/../mpi/MpiProcess.h:177:41: warning: narrowing conversion of 'num' from 'MolDS_mpi::molds_mpi_int' {aka 'long int'} to 'int' [-Wnarrowing]
177 | Chunk chunk = {origianlTag, 0, num};
| ^~~
mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/ZindoS.o zindo/ZindoS.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c
In file included from base/loggers/HoleDensityLogger.cpp:40:
base/loggers/../Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat]
64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;}
| ^~~~~~~~
mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Mndo.o mndo/Mndo.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c
mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Am1.o am1/Am1.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c
base/InputParser.cpp: In member function 'void MolDS_base::InputParser::AddInputTermsFromString(std::vector<std::__cxx11::basic_string<char> >&, std::string) const':
base/InputParser.cpp:446:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::__cxx11::basic_string<char>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
446 | for(int i=0; i<str.length(); i++){
| ~^~~~~~~~~~~~~
base/InputParser.cpp: In member function 'void MolDS_base::InputParser::Parse(MolDS_base::Molecule*, int, char**) const':
base/InputParser.cpp:1187:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<std::__cxx11::basic_string<char> >::size_type' {aka 'long unsigned int'} [-Wsign-compare]
1187 | for(int i=0; i<inputTerms.size();i++){
| ~^~~~~~~~~~~~~~~~~~
In file included from base/loggers/ParticleDensityLogger.cpp:40:
base/loggers/../Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat]
64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;}
| ^~~~~~~~
base/InputParser.cpp: In member function 'void MolDS_base::InputParser::OutputCisConditions() const':
base/InputParser.cpp:1692:21: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<int>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
1692 | for(int i=0; i<indeces->size(); i++){
| ~^~~~~~~~~~~~~~~~
base/InputParser.cpp: In member function 'void MolDS_base::InputParser::OutputMOPlotConditions() const':
base/InputParser.cpp:1825:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<int>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
1825 | for(int i=0; i<moIndeces->size(); i++){
| ~^~~~~~~~~~~~~~~~~~
base/InputParser.cpp: In member function 'void MolDS_base::InputParser::OutputHolePlotConditions() const':
base/InputParser.cpp:1849:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<int>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
1849 | for(int i=0; i<moIndeces->size(); i++){
| ~^~~~~~~~~~~~~~~~~~
base/InputParser.cpp: In member function 'void MolDS_base::InputParser::OutputParticlePlotConditions() const':
base/InputParser.cpp:1873:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<int>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
1873 | for(int i=0; i<moIndeces->size(); i++){
| ~^~~~~~~~~~~~~~~~~~
base/InputParser.cpp: In member function 'void MolDS_base::InputParser::OutputInputTerms(std::vector<std::__cxx11::basic_string<char> >) const':
base/InputParser.cpp:1897:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<std::__cxx11::basic_string<char> >::size_type' {aka 'long unsigned int'} [-Wsign-compare]
1897 | for(int i=0; i<inputTerms.size();i++){
| ~^~~~~~~~~~~~~~~~~~
In file included from cndo/Cndo2.cpp:46:
cndo/../base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat]
64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;}
| ^~~~~~~~
In file included from am1/Am1.cpp:35:
am1/../base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat]
64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;}
| ^~~~~~~~
In file included from zindo/ZindoS.cpp:45:
zindo/../base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat]
64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;}
| ^~~~~~~~
base/loggers/MOLogger.cpp: In member function 'void MolDS_base_loggers::MOLogger::DrawMO(std::vector<int>)':
base/loggers/MOLogger.cpp:96:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<int>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
96 | for(int i=0; i<moIndeces.size(); i++){
| ~^~~~~~~~~~~~~~~~~
base/loggers/MOLogger.cpp:135:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
135 | catch(MolDSException ex){
| ^~
base/loggers/DensityLogger.cpp: In member function 'void MolDS_base_loggers::DensityLogger::DrawDensity(std::vector<int>) const':
base/loggers/DensityLogger.cpp:111:21: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<int>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
111 | for(int n=0; n<elecStateIndeces.size(); n++){
| ~^~~~~~~~~~~~~~~~~~~~~~~~
base/loggers/DensityLogger.cpp:138:29: warning: unused variable 'z' [-Wunused-variable]
138 | double z = origin[ZAxis] + dz*static_cast<double>(iz);
| ^
base/loggers/DensityLogger.cpp:136:26: warning: unused variable 'y' [-Wunused-variable]
136 | double y = origin[YAxis] + dy*static_cast<double>(iy);
| ^
base/loggers/DensityLogger.cpp:134:23: warning: unused variable 'x' [-Wunused-variable]
134 | double x = origin[XAxis] + dx*static_cast<double>(ix);
| ^
base/loggers/DensityLogger.cpp:156:31: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
156 | catch(MolDSException ex){
| ^~
base/loggers/DensityLogger.cpp:166:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
166 | catch(MolDSException ex){
| ^~
In file included from base/loggers/DensityLogger.cpp:36:
base/loggers/../MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T*****, size_t, size_t, size_t, size_t) const [with T = double; size_t = long unsigned int]':
base/loggers/DensityLogger.cpp:216:48: required from here
216 | MallocerFreer::GetInstance()->Malloc<double>(activeOccMOs,
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~
217 | Parameters::GetInstance()->GetActiveOccCIS(),
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
218 | this->GetGridNumber()[XAxis],
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
219 | this->GetGridNumber()[YAxis],
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
220 | this->GetGridNumber()[ZAxis]);
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
base/loggers/../MallocerFreer.h:168:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
168 | catch(MolDSException ex){
| ^~
base/loggers/../MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Free(T*****, size_t, size_t, size_t, size_t) const [with T = double; size_t = long unsigned int]':
base/loggers/DensityLogger.cpp:229:46: required from here
229 | MallocerFreer::GetInstance()->Free<double>(activeOccMOs,
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~
230 | Parameters::GetInstance()->GetActiveOccCIS(),
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
231 | this->GetGridNumber()[XAxis],
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
232 | this->GetGridNumber()[YAxis],
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
233 | this->GetGridNumber()[ZAxis]);
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
base/loggers/../MallocerFreer.h:183:10: warning: unused variable 'p1d' [-Wunused-variable]
183 | T *p1d=NULL, **p2d=NULL, ***p3d=NULL,****p4d=NULL;
| ^~~
base/loggers/../MallocerFreer.h:183:22: warning: unused variable 'p2d' [-Wunused-variable]
183 | T *p1d=NULL, **p2d=NULL, ***p3d=NULL,****p4d=NULL;
| ^~~
base/loggers/../MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T****, size_t, size_t, size_t) const [with T = double; size_t = long unsigned int]':
base/loggers/../MallocerFreer.h:156:25: required from 'void MolDS_base::MallocerFreer::Malloc(T*****, size_t, size_t, size_t, size_t) const [with T = double; size_t = long unsigned int]'
156 | this->Malloc<T>(&p3d, size1*size2, size3, size4);
| ~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
base/loggers/DensityLogger.cpp:216:48: required from here
216 | MallocerFreer::GetInstance()->Malloc<double>(activeOccMOs,
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~
217 | Parameters::GetInstance()->GetActiveOccCIS(),
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
218 | this->GetGridNumber()[XAxis],
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
219 | this->GetGridNumber()[YAxis],
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
220 | this->GetGridNumber()[ZAxis]);
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
base/loggers/../MallocerFreer.h:122:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
122 | catch(MolDSException ex){
| ^~
mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Am1D.o am1/Am1D.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c
base/loggers/../MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T***, size_t, size_t) const [with T = double; size_t = long unsigned int]':
base/loggers/../MallocerFreer.h:111:25: required from 'void MolDS_base::MallocerFreer::Malloc(T****, size_t, size_t, size_t) const [with T = double; size_t = long unsigned int]'
111 | this->Malloc<T>(&p2d, size1*size2, size3);
| ~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~
base/loggers/../MallocerFreer.h:156:25: required from 'void MolDS_base::MallocerFreer::Malloc(T*****, size_t, size_t, size_t, size_t) const [with T = double; size_t = long unsigned int]'
156 | this->Malloc<T>(&p3d, size1*size2, size3, size4);
| ~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
base/loggers/DensityLogger.cpp:216:48: required from here
216 | MallocerFreer::GetInstance()->Malloc<double>(activeOccMOs,
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~
217 | Parameters::GetInstance()->GetActiveOccCIS(),
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
218 | this->GetGridNumber()[XAxis],
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
219 | this->GetGridNumber()[YAxis],
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
220 | this->GetGridNumber()[ZAxis]);
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
base/loggers/../MallocerFreer.h:77:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
77 | catch(MolDSException ex){
| ^~
mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Pm3.o pm3/Pm3.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c
In file included from mndo/Mndo.cpp:43:
mndo/../base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat]
64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;}
| ^~~~~~~~
indo/Indo.cpp: In member function 'virtual double MolDS_indo::Indo::GetMolecularIntegralElement(int, int, int, int, const MolDS_base::Molecule&, const double* const*, const double* const*) const':
indo/Indo.cpp:197:10: warning: unused variable 'atomA' [-Wunused-variable]
197 | Atom* atomA;
| ^~~~~
indo/Indo.cpp:198:10: warning: unused variable 'atomB' [-Wunused-variable]
198 | Atom* atomB;;
| ^~~~~
am1/Am1.cpp: In member function 'virtual double MolDS_am1::Am1::GetDiatomCoreRepulsionEnergy(int, int) const':
am1/Am1.cpp:147:11: warning: unused variable 'alphaA' [-Wunused-variable]
147 | double alphaA = atomA.GetNddoAlpha(this->theory);
| ^~~~~~
am1/Am1.cpp:148:11: warning: unused variable 'alphaB' [-Wunused-variable]
148 | double alphaB = atomB.GetNddoAlpha(this->theory);
| ^~~~~~
am1/Am1.cpp: In member function 'virtual double MolDS_am1::Am1::GetDiatomCoreRepulsion1stDerivative(int, int, MolDS_base::CartesianType) const':
am1/Am1.cpp:179:11: warning: unused variable 'alphaA' [-Wunused-variable]
179 | double alphaA = atomA.GetNddoAlpha(this->theory);
| ^~~~~~
am1/Am1.cpp:180:11: warning: unused variable 'alphaB' [-Wunused-variable]
180 | double alphaB = atomB.GetNddoAlpha(this->theory);
| ^~~~~~
am1/Am1.cpp: In member function 'virtual double MolDS_am1::Am1::GetDiatomCoreRepulsion2ndDerivative(int, int, MolDS_base::CartesianType, MolDS_base::CartesianType) const':
am1/Am1.cpp:220:11: warning: unused variable 'alphaA' [-Wunused-variable]
220 | double alphaA = atomA.GetNddoAlpha(this->theory);
| ^~~~~~
am1/Am1.cpp:221:11: warning: unused variable 'alphaB' [-Wunused-variable]
221 | double alphaB = atomB.GetNddoAlpha(this->theory);
| ^~~~~~
In file included from am1/Am1D.cpp:35:
am1/../base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat]
64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;}
| ^~~~~~~~
In file included from pm3/Pm3.cpp:35:
pm3/../base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat]
64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;}
| ^~~~~~~~
mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Pm3D.o pm3/Pm3D.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c
mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Pm3Pddg.o pm3/Pm3Pddg.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c
mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/ElectronicStructureFactory.o base/factories/ElectronicStructureFactory.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c
In file included from pm3/Pm3Pddg.cpp:35:
pm3/../base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat]
64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;}
| ^~~~~~~~
In file included from pm3/Pm3D.cpp:35:
pm3/../base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat]
64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;}
| ^~~~~~~~
In file included from /usr/include/boost/smart_ptr/detail/requires_cxx11.hpp:9,
from /usr/include/boost/smart_ptr/shared_ptr.hpp:17,
from /usr/include/boost/shared_ptr.hpp:17,
from /usr/include/boost/format/alt_sstream.hpp:22,
from /usr/include/boost/format/internals.hpp:24,
from /usr/include/boost/format.hpp:38,
from cndo/Cndo2.cpp:30:
/usr/include/boost/bind.hpp:36:1: note: '#pragma message: The practice of declaring the Bind placeholders (_1, _2, ...) in the global namespace is deprecated. Please use <boost/bind/bind.hpp> + using namespace boost::placeholders, or define BOOST_BIND_GLOBAL_PLACEHOLDERS to retain the current behavior.'
36 | BOOST_PRAGMA_MESSAGE(
| ^~~~~~~~~~~~~~~~~~~~
cndo/Cndo2.cpp: In member function 'void MolDS_cndo::Cndo2::CheckEnableAtomType(const MolDS_base::Molecule&) const':
cndo/Cndo2.cpp:333:21: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<MolDS_base::AtomType>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
333 | for(int j=0; j<this->enableAtomTypes.size(); j++){
| ~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~
cndo/Cndo2.cpp: In member function 'virtual double MolDS_cndo::Cndo2::GetDiatomVdWCorrection1stDerivative(int, int, MolDS_base::CartesianType) const':
cndo/Cndo2.cpp:467:11: warning: unused variable 'dampingFactor' [-Wunused-variable]
467 | double dampingFactor = Parameters::GetInstance()->GetVdWDampingFactorSCF();
| ^~~~~~~~~~~~~
cndo/Cndo2.cpp: In member function 'virtual double MolDS_cndo::Cndo2::GetDiatomVdWCorrection2ndDerivative(int, int, MolDS_base::CartesianType, MolDS_base::CartesianType) const':
cndo/Cndo2.cpp:496:11: warning: unused variable 'dampingFactor' [-Wunused-variable]
496 | double dampingFactor = Parameters::GetInstance()->GetVdWDampingFactorSCF();
| ^~~~~~~~~~~~~
cndo/Cndo2.cpp: In member function 'virtual void MolDS_cndo::Cndo2::DoSCF(bool)':
cndo/Cndo2.cpp:643:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
643 | catch(MolDSException ex){
| ^~
cndo/Cndo2.cpp: In member function 'void MolDS_cndo::Cndo2::DoDIIS(double**, const double* const*, double***, double***, double**, double**, double*, double&, bool&, int, const MolDS_base::Molecule&, int) const':
cndo/Cndo2.cpp:929:32: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
929 | }catch(MolDSException ex){
| ^~
cndo/Cndo2.cpp: In member function 'void MolDS_cndo::Cndo2::DoDamp(double, bool&, double**, const double* const*, const MolDS_base::Molecule&) const':
cndo/Cndo2.cpp:976:31: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
976 | catch(MolDSException ex){
| ^~
cndo/Cndo2.cpp: In member function 'void MolDS_cndo::Cndo2::OutputNormalModes(const double* const*, const double*, const MolDS_base::Molecule&) const':
cndo/Cndo2.cpp:1153:23: warning: unused variable 'sqrtCoreMass' [-Wunused-variable]
1153 | const double sqrtCoreMass = sqrt(molecule.GetAtom(a)->GetCoreMass());
| ^~~~~~~~~~~~
cndo/Cndo2.cpp: In member function 'void MolDS_cndo::Cndo2::CalcElecSCFEnergy(double*, const MolDS_base::Molecule&, const double*, const double* const*, const double* const*, double, double, double) const':
cndo/Cndo2.cpp:1285:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
1285 | catch(MolDSException ex){
| ^~
cndo/Cndo2.cpp: In member function 'bool MolDS_cndo::Cndo2::SatisfyConvergenceCriterion(const double* const*, const double* const*, int, double*, int, double, bool, bool) const':
cndo/Cndo2.cpp:1393:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
1393 | catch(MolDSException ex){
| ^~
cndo/Cndo2.cpp: In member function 'void MolDS_cndo::Cndo2::CalcFockMatrix(double**, const MolDS_base::Molecule&, const double* const*, const double* const*, const double* const*, const double*, const double* const* const* const* const* const*, bool) const':
cndo/Cndo2.cpp:1494:37: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
1494 | catch(MolDSException ex){
| ^~
cndo/Cndo2.cpp: In member function 'virtual void MolDS_cndo::Cndo2::CalcGammaAB(double**, const MolDS_base::Molecule&) const':
cndo/Cndo2.cpp:1717:34: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
1717 | catch(MolDSException ex){
| ^~
cndo/Cndo2.cpp: In member function 'void MolDS_cndo::Cndo2::CalcCartesianMatrixByGTOExpansion(double***, const MolDS_base::Molecule&, MolDS_base::STOnGType) const':
cndo/Cndo2.cpp:1876:37: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
1876 | catch(MolDSException ex){
| ^~
In file included from base/factories/ElectronicStructureFactory.cpp:35:
base/factories/../Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat]
64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;}
| ^~~~~~~~
cndo/Cndo2.cpp: In member function 'virtual void MolDS_cndo::Cndo2::CalcOverlapAOsWithAnotherConfiguration(double**, const MolDS_base::Molecule&) const':
cndo/Cndo2.cpp:3841:15: warning: unused variable 'isSymmetricOverlapAOs' [-Wunused-variable]
3841 | bool isSymmetricOverlapAOs = false;
| ^~~~~~~~~~~~~~~~~~~~~
cndo/Cndo2.cpp:3858:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
3858 | catch(MolDSException ex){
| ^~
cndo/Cndo2.cpp: In member function 'virtual void MolDS_cndo::Cndo2::CalcOverlapMOsWithAnotherElectronicStructure(double**, const double* const*, const MolDS_base::ElectronicStructure&) const':
cndo/Cndo2.cpp:3905:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
3905 | catch(MolDSException ex){
| ^~
cndo/Cndo2.cpp:3877:31: warning: unused variable 'rhsElectronicStructure' [-Wunused-variable]
3877 | const ElectronicStructure* rhsElectronicStructure = this;
| ^~~~~~~~~~~~~~~~~~~~~~
cndo/Cndo2.cpp: In member function 'void MolDS_cndo::Cndo2::CalcOverlapAOs(double**, const MolDS_base::Molecule&) const':
cndo/Cndo2.cpp:3995:34: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
3995 | catch(MolDSException ex){
| ^~
cndo/Cndo2.cpp: In member function 'void MolDS_cndo::Cndo2::CalcOverlapAOsByGTOExpansion(double**, const MolDS_base::Molecule&, MolDS_base::STOnGType) const':
cndo/Cndo2.cpp:4389:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
4389 | catch(MolDSException ex){
| ^~
In file included from cndo/Cndo2.cpp:36:
cndo/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T***, size_t, size_t) const [with T = double; size_t = long unsigned int]':
cndo/Cndo2.cpp:287:48: required from here
287 | MallocerFreer::GetInstance()->Malloc<double>(&this->fockMatrix,
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~
288 | this->molecule->GetTotalNumberAOs(),
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
289 | this->molecule->GetTotalNumberAOs());
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
cndo/../base/MallocerFreer.h:77:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
77 | catch(MolDSException ex){
| ^~
cndo/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T****, size_t, size_t, size_t) const [with T = double; size_t = long unsigned int]':
cndo/Cndo2.cpp:300:48: required from here
300 | MallocerFreer::GetInstance()->Malloc<double>(&this->cartesianMatrix,
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~
301 | CartesianType_end,
| ~~~~~~~~~~~~~~~~~~
302 | this->molecule->GetTotalNumberAOs(),
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
303 | this->molecule->GetTotalNumberAOs());
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
cndo/../base/MallocerFreer.h:122:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
122 | catch(MolDSException ex){
| ^~
In file included from cndo/Cndo2.cpp:40:
cndo/../mpi/AsyncCommunicator.h: In instantiation of 'void MolDS_mpi::AsyncCommunicator::Run() [with T = double]':
cndo/Cndo2.cpp:1446:50: required from here
1446 | boost::thread communicationThread( boost::bind(&MolDS_mpi::AsyncCommunicator::Run<double>, &asyncCommunicator) );
| ~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
cndo/../mpi/AsyncCommunicator.h:62:43: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
62 | catch(MolDS_base::MolDSException ex){
| ^~
cndo/../mpi/AsyncCommunicator.h:32:11: warning: unused variable 'mpiRank' [-Wunused-variable]
32 | int mpiRank = MolDS_mpi::MpiProcess::GetInstance()->GetRank();
| ^~~~~~~
In file included from cndo/Cndo2.cpp:39:
cndo/../mpi/MpiProcess.h: In instantiation of 'void MolDS_mpi::MpiProcess::Broadcast(T*, MolDS_mpi::molds_mpi_int, int) [with T = double; MolDS_mpi::molds_mpi_int = long int]':
cndo/Cndo2.cpp:1522:51: required from here
1522 | MolDS_mpi::MpiProcess::GetInstance()->Broadcast(buff, num, mpiHeadRank);
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~
cndo/../mpi/MpiProcess.h:69:31: warning: comparison of integer expressions of different signedness: 'MolDS_mpi::molds_mpi_int' {aka 'long int'} and 'std::vector<MolDS_mpi::MpiProcess::Chunk>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
69 | for(molds_mpi_int i=0; i<chunks.size(); i++){
| ~^~~~~~~~~~~~~~
cndo/../mpi/MpiProcess.h: In instantiation of 'void MolDS_mpi::MpiProcess::Send(int, int, const T*, MolDS_mpi::molds_mpi_int) [with T = double; MolDS_mpi::molds_mpi_int = long int]':
cndo/../mpi/AsyncCommunicator.h:38:58: required from 'void MolDS_mpi::AsyncCommunicator::Run() [with T = double]'
38 | MolDS_mpi::MpiProcess::GetInstance()->Send(mInfo.dest,
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~
39 | mInfo.tag,
| ~~~~~~~~~~
40 | reinterpret_cast<T*>(mInfo.vectorPtr),
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
41 | mInfo.num);
| ~~~~~~~~~~
cndo/Cndo2.cpp:1446:50: required from here
1446 | boost::thread communicationThread( boost::bind(&MolDS_mpi::AsyncCommunicator::Run<double>, &asyncCommunicator) );
| ~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
cndo/../mpi/MpiProcess.h:40:31: warning: comparison of integer expressions of different signedness: 'MolDS_mpi::molds_mpi_int' {aka 'long int'} and 'std::vector<MolDS_mpi::MpiProcess::Chunk>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
40 | for(molds_mpi_int i=0; i<chunks.size(); i++){
| ~^~~~~~~~~~~~~~
cndo/../mpi/MpiProcess.h: In instantiation of 'void MolDS_mpi::MpiProcess::Recv(int, int, T*, MolDS_mpi::molds_mpi_int) [with T = double; MolDS_mpi::molds_mpi_int = long int]':
cndo/../mpi/AsyncCommunicator.h:44:58: required from 'void MolDS_mpi::AsyncCommunicator::Run() [with T = double]'
44 | MolDS_mpi::MpiProcess::GetInstance()->Recv(mInfo.source,
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~
45 | mInfo.tag,
| ~~~~~~~~~~
46 | reinterpret_cast<T*>(mInfo.vectorPtr),
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
47 | mInfo.num);
| ~~~~~~~~~~
cndo/Cndo2.cpp:1446:50: required from here
1446 | boost::thread communicationThread( boost::bind(&MolDS_mpi::AsyncCommunicator::Run<double>, &asyncCommunicator) );
| ~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
cndo/../mpi/MpiProcess.h:54:31: warning: comparison of integer expressions of different signedness: 'MolDS_mpi::molds_mpi_int' {aka 'long int'} and 'std::vector<MolDS_mpi::MpiProcess::Chunk>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
54 | for(molds_mpi_int i=0; i<chunks.size(); i++){
| ~^~~~~~~~~~~~~~
cndo/../mpi/MpiProcess.h: In instantiation of 'void MolDS_mpi::MpiProcess::SplitMessage2Chunks(std::vector<Chunk>&, int, T*, MolDS_mpi::molds_mpi_int) const [with T = double; MolDS_mpi::molds_mpi_int = long int]':
cndo/../mpi/MpiProcess.h:68:32: required from 'void MolDS_mpi::MpiProcess::Broadcast(T*, MolDS_mpi::molds_mpi_int, int) [with T = double; MolDS_mpi::molds_mpi_int = long int]'
68 | this->SplitMessage2Chunks(chunks, tag, values, num);
| ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~
cndo/Cndo2.cpp:1522:51: required from here
1522 | MolDS_mpi::MpiProcess::GetInstance()->Broadcast(buff, num, mpiHeadRank);
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~
cndo/../mpi/MpiProcess.h:177:41: warning: narrowing conversion of 'num' from 'MolDS_mpi::molds_mpi_int' {aka 'long int'} to 'int' [-Wnarrowing]
177 | Chunk chunk = {origianlTag, 0, num};
| ^~~
cndo/../mpi/MpiProcess.h: In instantiation of 'void MolDS_mpi::MpiProcess::SplitMessage2Chunks(std::vector<Chunk>&, int, T*, MolDS_mpi::molds_mpi_int) const [with T = const double; MolDS_mpi::molds_mpi_int = long int]':
cndo/../mpi/MpiProcess.h:39:32: required from 'void MolDS_mpi::MpiProcess::Send(int, int, const T*, MolDS_mpi::molds_mpi_int) [with T = double; MolDS_mpi::molds_mpi_int = long int]'
39 | this->SplitMessage2Chunks(chunks, tag, values, num);
| ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~
cndo/../mpi/AsyncCommunicator.h:38:58: required from 'void MolDS_mpi::AsyncCommunicator::Run() [with T = double]'
38 | MolDS_mpi::MpiProcess::GetInstance()->Send(mInfo.dest,
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~
39 | mInfo.tag,
| ~~~~~~~~~~
40 | reinterpret_cast<T*>(mInfo.vectorPtr),
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
41 | mInfo.num);
| ~~~~~~~~~~
cndo/Cndo2.cpp:1446:50: required from here
1446 | boost::thread communicationThread( boost::bind(&MolDS_mpi::AsyncCommunicator::Run<double>, &asyncCommunicator) );
| ~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
cndo/../mpi/MpiProcess.h:177:41: warning: narrowing conversion of 'num' from 'MolDS_mpi::molds_mpi_int' {aka 'long int'} to 'int' [-Wnarrowing]
177 | Chunk chunk = {origianlTag, 0, num};
| ^~~
pm3/Pm3Pddg.cpp: In member function 'virtual double MolDS_pm3::Pm3Pddg::GetDiatomCoreRepulsion2ndDerivative(int, int, MolDS_base::CartesianType, MolDS_base::CartesianType) const':
pm3/Pm3Pddg.cpp:213:11: warning: unused variable 'pddgExponent' [-Wunused-variable]
213 | double pddgExponent = -10.0;
| ^~~~~~~~~~~~
In file included from /usr/include/boost/smart_ptr/detail/requires_cxx11.hpp:9,
from /usr/include/boost/smart_ptr/shared_ptr.hpp:17,
from /usr/include/boost/shared_ptr.hpp:17,
from /usr/include/boost/format/alt_sstream.hpp:22,
from /usr/include/boost/format/internals.hpp:24,
from /usr/include/boost/format.hpp:38,
from zindo/ZindoS.cpp:30:
/usr/include/boost/bind.hpp:36:1: note: '#pragma message: The practice of declaring the Bind placeholders (_1, _2, ...) in the global namespace is deprecated. Please use <boost/bind/bind.hpp> + using namespace boost::placeholders, or define BOOST_BIND_GLOBAL_PLACEHOLDERS to retain the current behavior.'
36 | BOOST_PRAGMA_MESSAGE(
| ^~~~~~~~~~~~~~~~~~~~
zindo/ZindoS.cpp: In member function 'virtual double MolDS_zindo::ZindoS::GetFockDiagElement(const MolDS_base_atoms::Atom&, int, int, const MolDS_base::Molecule&, const double* const*, const double* const*, const double*, const double* const* const* const* const* const*, bool) const':
zindo/ZindoS.cpp:265:20: warning: unused variable 'rAB' [-Wunused-variable]
265 | double rAB = molecule.GetDistanceAtoms(atomA, atomB);
| ^~~
In file included from /usr/include/boost/smart_ptr/detail/requires_cxx11.hpp:9,
from /usr/include/boost/smart_ptr/shared_ptr.hpp:17,
from /usr/include/boost/shared_ptr.hpp:17,
from /usr/include/boost/format/alt_sstream.hpp:22,
from /usr/include/boost/format/internals.hpp:24,
from /usr/include/boost/format.hpp:38,
from mndo/Mndo.cpp:28:
/usr/include/boost/bind.hpp:36:1: note: '#pragma message: The practice of declaring the Bind placeholders (_1, _2, ...) in the global namespace is deprecated. Please use <boost/bind/bind.hpp> + using namespace boost::placeholders, or define BOOST_BIND_GLOBAL_PLACEHOLDERS to retain the current behavior.'
36 | BOOST_PRAGMA_MESSAGE(
| ^~~~~~~~~~~~~~~~~~~~
zindo/ZindoS.cpp: In member function 'void MolDS_zindo::ZindoS::CalcNishimotoMatagaMatrix(double****, const MolDS_base::Molecule&) const':
zindo/ZindoS.cpp:764:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
764 | catch(MolDSException ex){
| ^~
zindo/ZindoS.cpp: In member function 'virtual void MolDS_zindo::ZindoS::CalcOverlapSingletSDsWithAnotherElectronicStructure(double**, const double* const*) const':
zindo/ZindoS.cpp:878:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
878 | catch(MolDSException ex){
| ^~
zindo/ZindoS.cpp: In member function 'virtual void MolDS_zindo::ZindoS::CalcOverlapESsWithAnotherElectronicStructure(double**, const double* const*, const MolDS_base::ElectronicStructure&) const':
zindo/ZindoS.cpp:939:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
939 | catch(MolDSException ex){
| ^~
zindo/ZindoS.cpp:898:31: warning: unused variable 'rhsElectronicStructure' [-Wunused-variable]
898 | const ElectronicStructure* rhsElectronicStructure = this;
| ^~~~~~~~~~~~~~~~~~~~~~
zindo/ZindoS.cpp: In member function 'virtual void MolDS_zindo::ZindoS::CalcCISProperties()':
zindo/ZindoS.cpp:1248:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
1248 | catch(MolDSException ex){
| ^~
zindo/ZindoS.cpp:1095:8: warning: unused variable 'numberOcc' [-Wunused-variable]
1095 | int numberOcc = this->molecule->GetTotalNumberValenceElectrons()/2;
| ^~~~~~~~~
zindo/ZindoS.cpp:1096:8: warning: unused variable 'numberActiveOcc' [-Wunused-variable]
1096 | int numberActiveOcc = Parameters::GetInstance()->GetActiveOccCIS();
| ^~~~~~~~~~~~~~~
zindo/ZindoS.cpp:1097:8: warning: unused variable 'numberActiveVir' [-Wunused-variable]
1097 | int numberActiveVir = Parameters::GetInstance()->GetActiveVirCIS();
| ^~~~~~~~~~~~~~~
zindo/ZindoS.cpp: In member function 'virtual void MolDS_zindo::ZindoS::CalcElectronicTransitionDipoleMoment(double*, int, int, const double* const*, const double* const*, const double* const* const*, const MolDS_base::Molecule&, const double* const*, const double* const*, const double*) const':
zindo/ZindoS.cpp:1452:34: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
1452 | catch(MolDSException ex){
| ^~
zindo/ZindoS.cpp:1490:34: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
1490 | catch(MolDSException ex){
| ^~
zindo/ZindoS.cpp:1528:34: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
1528 | catch(MolDSException ex){
| ^~
zindo/ZindoS.cpp:1568:34: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
1568 | catch(MolDSException ex){
| ^~
mndo/Mndo.cpp: In member function 'virtual double MolDS_mndo::Mndo::GetMolecularIntegralElement(int, int, int, int, const MolDS_base::Molecule&, const double* const*, const double* const*) const':
mndo/Mndo.cpp:730:37: warning: unused variable 'orbitalSigma' [-Wunused-variable]
730 | OrbitalType orbitalSigma = atomB.GetValence(sigma-firstAOIndexB);
| ^~~~~~~~~~~~
mndo/Mndo.cpp: In member function 'virtual void MolDS_mndo::Mndo::CalcCISMatrix(double**) const':
mndo/Mndo.cpp:885:46: warning: unused variable 'orbitalSigma' [-Wunused-variable]
885 | OrbitalType orbitalSigma = atomB.GetValence(sigma-firstAOIndexB);
| ^~~~~~~~~~~~
zindo/ZindoS.cpp: In member function 'void MolDS_zindo::ZindoS::CalcOrbitalElectronPopulationCIS(double****, const double* const*, const MolDS_base::Molecule&, const double* const*, const double* const*) const':
zindo/ZindoS.cpp:1652:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<int>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
1652 | for(int k=0; k<elecStates->size(); k++){
| ~^~~~~~~~~~~~~~~~~~~
mndo/Mndo.cpp:969:31: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
969 | catch(MolDSException ex){
| ^~
zindo/ZindoS.cpp:1685:31: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
1685 | catch(MolDSException ex){
| ^~
zindo/ZindoS.cpp: In member function 'void MolDS_zindo::ZindoS::CalcAtomicElectronPopulationCIS(double***, const double* const* const*, const MolDS_base::Molecule&) const':
zindo/ZindoS.cpp:1717:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<int>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
1717 | for(int k=0; k<elecStates->size(); k++){
| ~^~~~~~~~~~~~~~~~~~~
zindo/ZindoS.cpp:1728:31: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
1728 | catch(MolDSException ex){
| ^~
zindo/ZindoS.cpp: In member function 'void MolDS_zindo::ZindoS::CalcAtomicUnpairedPopulationCIS(double***, const double* const* const*, const MolDS_base::Molecule&) const':
zindo/ZindoS.cpp:1763:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<int>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
1763 | for(int k=0; k<elecStates->size(); k++){
| ~^~~~~~~~~~~~~~~~~~~
zindo/ZindoS.cpp:1780:31: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
1780 | catch(MolDSException ex){
| ^~
mndo/Mndo.cpp: In member function 'void MolDS_mndo::Mndo::CalcHessianSCF(double**, bool) const':
mndo/Mndo.cpp:1839:20: warning: unused variable 'firstAOIndexA' [-Wunused-variable]
1839 | int firstAOIndexA = atomA.GetFirstAOIndex();
| ^~~~~~~~~~~~~
mndo/Mndo.cpp:1840:20: warning: unused variable 'lastAOIndexA' [-Wunused-variable]
1840 | int lastAOIndexA = atomA.GetLastAOIndex();
| ^~~~~~~~~~~~
mndo/Mndo.cpp:1932:31: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
1932 | catch(MolDSException ex){
| ^~
mndo/Mndo.cpp:1962:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
1962 | catch(MolDSException ex){
| ^~
mndo/Mndo.cpp: In member function 'void MolDS_mndo::Mndo::CalcOrbitalElectronPopulation1stDerivatives(double****) const':
mndo/Mndo.cpp:2022:36: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<MolDS_zindo::ZindoS::MoIndexPair>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
2022 | for(int k=0; k<nonRedundantQIndeces.size(); k++){
| ~^~~~~~~~~~~~~~~~~~~~~~~~~~~~
mndo/Mndo.cpp:2038:31: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
2038 | catch(MolDSException ex){
| ^~
mndo/Mndo.cpp:2063:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
2063 | catch(MolDSException ex){
| ^~
mndo/Mndo.cpp: In member function 'void MolDS_mndo::Mndo::SolveCPHF(double**, const std::vector<MolDS_zindo::ZindoS::MoIndexPair>&, const std::vector<MolDS_zindo::ZindoS::MoIndexPair>&) const':
mndo/Mndo.cpp:2090:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
2090 | catch(MolDSException ex){
| ^~
mndo/Mndo.cpp: In member function 'void MolDS_mndo::Mndo::CalcStaticFirstOrderFocks(double**, const std::vector<MolDS_zindo::ZindoS::MoIndexPair>&, const std::vector<MolDS_zindo::ZindoS::MoIndexPair>&) const':
mndo/Mndo.cpp:2114:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
2114 | catch(MolDSException ex){
| ^~
mndo/Mndo.cpp: In member function 'void MolDS_mndo::Mndo::CalcStaticFirstOrderFock(double*, const std::vector<MolDS_zindo::ZindoS::MoIndexPair>&, const std::vector<MolDS_zindo::ZindoS::MoIndexPair>&, int, MolDS_base::CartesianType) const':
mndo/Mndo.cpp:2192:27: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<MolDS_zindo::ZindoS::MoIndexPair>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
2192 | for(int i=0; i<nonRedundantQIndeces.size()+redundantQIndeces.size();i++){
| ~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
mndo/Mndo.cpp:2194:20: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<MolDS_zindo::ZindoS::MoIndexPair>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
2194 | if(i<nonRedundantQIndeces.size()){
| ~^~~~~~~~~~~~~~~~~~~~~~~~~~~~
zindo/ZindoS.cpp: In member function 'virtual void MolDS_zindo::ZindoS::OutputCISResults() const':
zindo/ZindoS.cpp:1793:8: warning: unused variable 'numberActiveOcc' [-Wunused-variable]
1793 | int numberActiveOcc = Parameters::GetInstance()->GetActiveOccCIS();
| ^~~~~~~~~~~~~~~
zindo/ZindoS.cpp:1794:8: warning: unused variable 'numberActiveVir' [-Wunused-variable]
1794 | int numberActiveVir = Parameters::GetInstance()->GetActiveVirCIS();
| ^~~~~~~~~~~~~~~
mndo/Mndo.cpp:2280:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
2280 | catch(MolDSException ex){
| ^~
mndo/Mndo.cpp: In member function 'void MolDS_mndo::Mndo::CalcMatrixCPHF(double**, const std::vector<MolDS_zindo::ZindoS::MoIndexPair>&, const std::vector<MolDS_zindo::ZindoS::MoIndexPair>&) const':
mndo/Mndo.cpp:2393:17: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<MolDS_zindo::ZindoS::MoIndexPair>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
2393 | if(i<nonRedundantQIndeces.size()){
| ~^~~~~~~~~~~~~~~~~~~~~~~~~~~~
mndo/Mndo.cpp:2407:24: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<MolDS_zindo::ZindoS::MoIndexPair>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
2407 | for(int i=0; i<nonRedundantQIndeces.size(); i++){
| ~^~~~~~~~~~~~~~~~~~~~~~~~~~~~
mndo/Mndo.cpp:2410:27: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<MolDS_zindo::ZindoS::MoIndexPair>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
2410 | for(int j=0; j<nonRedundantQIndeces.size(); j++){
| ~^~~~~~~~~~~~~~~~~~~~~~~~~~~~
mndo/Mndo.cpp:2422:27: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<MolDS_zindo::ZindoS::MoIndexPair>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
2422 | for(int j=0; j<nonRedundantQIndeces.size(); j++){
| ~^~~~~~~~~~~~~~~~~~~~~~~~~~~~
mndo/Mndo.cpp:2436:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
2436 | catch(MolDSException ex){
| ^~
zindo/ZindoS.cpp: In member function 'void MolDS_zindo::ZindoS::OutputCISMulliken() const':
zindo/ZindoS.cpp:1963:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<int>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
1963 | for(int k=0; k<elecStates->size(); k++){
| ~^~~~~~~~~~~~~~~~~~~
zindo/ZindoS.cpp: In member function 'void MolDS_zindo::ZindoS::OutputCISUnpairedPop() const':
zindo/ZindoS.cpp:1987:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<int>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
1987 | for(int k=0; k<elecStates->size(); k++){
| ~^~~~~~~~~~~~~~~~~~~
mndo/Mndo.cpp: In member function 'virtual void MolDS_mndo::Mndo::CalcForce(const std::vector<int>&)':
mndo/Mndo.cpp:2757:33: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<int>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
2757 | for(int n=0; n<elecStates.size(); n++){
| ~^~~~~~~~~~~~~~~~~~
mndo/Mndo.cpp:2770:30: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<int>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
2770 | for(int n=0; n<elecStates.size(); n++){
| ~^~~~~~~~~~~~~~~~~~
mndo/Mndo.cpp:2703:20: warning: unused variable 'firstAOIndexB' [-Wunused-variable]
2703 | int firstAOIndexB = atomB.GetFirstAOIndex();
| ^~~~~~~~~~~~~
mndo/Mndo.cpp:2704:20: warning: unused variable 'lastAOIndexB' [-Wunused-variable]
2704 | int lastAOIndexB = atomB.GetLastAOIndex();
| ^~~~~~~~~~~~
mndo/Mndo.cpp:2827:31: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
2827 | catch(MolDSException ex){
| ^~
mndo/Mndo.cpp:2667:11: warning: unused variable 'firstAOIndexA' [-Wunused-variable]
2667 | int firstAOIndexA = atomA.GetFirstAOIndex();
| ^~~~~~~~~~~~~
mndo/Mndo.cpp:2668:11: warning: unused variable 'lastAOIndexA' [-Wunused-variable]
2668 | int lastAOIndexA = atomA.GetLastAOIndex();
| ^~~~~~~~~~~~
zindo/ZindoS.cpp: In member function 'void MolDS_zindo::ZindoS::CalcInteractionMatrix(double**, const double* const*, int) const':
zindo/ZindoS.cpp:2120:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
2120 | catch(MolDSException ex){
| ^~
mndo/Mndo.cpp: In member function 'void MolDS_mndo::Mndo::CalcTwoElecsTwoAtomCores(double******, const MolDS_base::Molecule&) const':
mndo/Mndo.cpp:3620:34: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
3620 | catch(MolDSException ex){
| ^~
mndo/Mndo.cpp:3574:8: warning: unused variable 'mpiHeadRank' [-Wunused-variable]
3574 | int mpiHeadRank = MolDS_mpi::MpiProcess::GetInstance()->GetHeadRank();
| ^~~~~~~~~~~
mndo/Mndo.cpp: In member function 'void MolDS_mndo::Mndo::CalcTwoElecsAtomEpcCores(double******, const MolDS_base::Molecule&) const':
mndo/Mndo.cpp:3742:34: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
3742 | catch(MolDSException ex){
| ^~
mndo/Mndo.cpp:3693:8: warning: unused variable 'mpiHeadRank' [-Wunused-variable]
3693 | int mpiHeadRank = MolDS_mpi::MpiProcess::GetInstance()->GetHeadRank();
| ^~~~~~~~~~~
zindo/ZindoS.cpp: In member function 'void MolDS_zindo::ZindoS::DoCISDavidson()':
zindo/ZindoS.cpp:2268:31: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
2268 | catch(MolDSException ex){
| ^~
zindo/ZindoS.cpp:2304:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
2304 | catch(MolDSException ex){
| ^~
zindo/ZindoS.cpp:2133:8: warning: unused variable 'numberOcc' [-Wunused-variable]
2133 | int numberOcc = Parameters::GetInstance()->GetActiveOccCIS();
| ^~~~~~~~~
zindo/ZindoS.cpp:2134:8: warning: unused variable 'numberVir' [-Wunused-variable]
2134 | int numberVir = Parameters::GetInstance()->GetActiveVirCIS();
| ^~~~~~~~~
zindo/ZindoS.cpp: In member function 'virtual void MolDS_zindo::ZindoS::CalcCISMatrix(double**) const':
zindo/ZindoS.cpp:2402:34: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
2402 | catch(MolDSException ex){
| ^~
mndo/Mndo.cpp: In member function 'void MolDS_mndo::Mndo::RotateDiatomicTwoElecsTwoCores1stDerivativesToSpaceFrame(double*****, const double* const* const* const*, const double* const*, const double* const* const*) const':
mndo/Mndo.cpp:4284:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
4284 | catch(MolDSException ex){
| ^~
mndo/Mndo.cpp: In member function 'void MolDS_mndo::Mndo::RotateDiatomicTwoElecsTwoCores2ndDerivativesToSpaceFrame(double******, const double* const* const* const*, const double* const* const* const* const*, const double* const*, const double* const* const*, const double* const* const* const*) const':
mndo/Mndo.cpp:4538:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
4538 | catch(MolDSException ex){
| ^~
zindo/ZindoS.cpp: In member function 'void MolDS_zindo::ZindoS::CalcEtaMatrixForce(const std::vector<int>&)':
zindo/ZindoS.cpp:2730:21: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<int>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
2730 | for(int n=0; n<elecStates.size(); n++){
| ~^~~~~~~~~~~~~~~~~~
zindo/ZindoS.cpp:2753:37: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
2753 | catch(MolDSException ex){
| ^~
zindo/ZindoS.cpp:2766:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
2766 | catch(MolDSException ex){
| ^~
zindo/ZindoS.cpp: In member function 'void MolDS_zindo::ZindoS::CalcZMatrixForce(const std::vector<int>&)':
zindo/ZindoS.cpp:2814:21: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<int>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
2814 | for(int n=0; n<elecStates.size(); n++){
| ~^~~~~~~~~~~~~~~~~~
zindo/ZindoS.cpp:2847:34: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
2847 | catch(MolDSException ex){
| ^~
zindo/ZindoS.cpp:2858:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
2858 | catch(MolDSException ex){
| ^~
zindo/ZindoS.cpp: In member function 'double MolDS_zindo::ZindoS::GetZMatrixForceElement(const double*, const double*, const double* const*, const std::vector<MoIndexPair>&, const std::vector<MoIndexPair>&, int, int) const':
zindo/ZindoS.cpp:2893:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<MolDS_zindo::ZindoS::MoIndexPair>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
2893 | for(int i=0; i<nonRedundantQIndeces.size(); i++){
| ~^~~~~~~~~~~~~~~~~~~~~~~~~~~~
zindo/ZindoS.cpp:2900:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<MolDS_zindo::ZindoS::MoIndexPair>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
2900 | for(int i=0; i<redundantQIndeces.size(); i++){
| ~^~~~~~~~~~~~~~~~~~~~~~~~~
zindo/ZindoS.cpp: In member function 'void MolDS_zindo::ZindoS::CalcDeltaVector(double*, int) const':
zindo/ZindoS.cpp:2990:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
2990 | catch(MolDSException ex){
| ^~
zindo/ZindoS.cpp: In member function 'void MolDS_zindo::ZindoS::CalcQVector(double*, const double*, const double* const*, const double* const*, const double* const*, const std::vector<MoIndexPair>&, const std::vector<MoIndexPair>&) const':
zindo/ZindoS.cpp:3050:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<MolDS_zindo::ZindoS::MoIndexPair>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
3050 | for(int i=0; i<nonRedundantQIndeces.size(); i++){
| ~^~~~~~~~~~~~~~~~~~~~~~~~~~~~
zindo/ZindoS.cpp:3070:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
3070 | catch(MolDSException ex){
| ^~
zindo/ZindoS.cpp:3080:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<MolDS_zindo::ZindoS::MoIndexPair>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
3080 | for(int i=0; i<redundantQIndeces.size(); i++){
| ~^~~~~~~~~~~~~~~~~~~~~~~~~
zindo/ZindoS.cpp:3094:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
3094 | catch(MolDSException ex){
| ^~
zindo/ZindoS.cpp: In member function 'virtual double MolDS_zindo::ZindoS::GetSmallQElement(int, int, const double* const*, const double* const*, const double* const*) const':
zindo/ZindoS.cpp:3135:20: warning: unused variable 'rAB' [-Wunused-variable]
3135 | double rAB = this->molecule->GetDistanceAtoms(atomA, atomB);
| ^~~
zindo/ZindoS.cpp: In member function 'void MolDS_zindo::ZindoS::CalcXiMatrices(double**, double**, int, const double* const*) const':
zindo/ZindoS.cpp:3246:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
3246 | catch(MolDSException ex){
| ^~
zindo/ZindoS.cpp:3268:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
3268 | catch(MolDSException ex){
| ^~
zindo/ZindoS.cpp: In member function 'void MolDS_zindo::ZindoS::CalcAuxiliaryVector(double*, const double*, const double* const*, const std::vector<MoIndexPair>&, const std::vector<MoIndexPair>&) const':
zindo/ZindoS.cpp:3296:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<MolDS_zindo::ZindoS::MoIndexPair>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
3296 | for(int i=0; i<nonRedundantQIndeces.size(); i++){
| ~^~~~~~~~~~~~~~~~~~~~~~~~~~~~
zindo/ZindoS.cpp:3304:31: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
3304 | catch(MolDSException ex){
| ^~
zindo/ZindoS.cpp: In member function 'void MolDS_zindo::ZindoS::CalcGammaNRMinusKNRMatrix(double**, const std::vector<MoIndexPair>&) const':
zindo/ZindoS.cpp:3342:34: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
3342 | catch(MolDSException ex){
| ^~
zindo/ZindoS.cpp: In member function 'void MolDS_zindo::ZindoS::CalcKRDagerGammaRInvMatrix(double**, const std::vector<MoIndexPair>&, const std::vector<MoIndexPair>&) const':
zindo/ZindoS.cpp:3403:34: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
3403 | catch(MolDSException ex){
| ^~
zindo/ZindoS.cpp: In member function 'virtual void MolDS_zindo::ZindoS::CalcForce(const std::vector<int>&)':
zindo/ZindoS.cpp:3753:33: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<int>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
3753 | for(int n=0; n<elecStates.size(); n++){
| ~^~~~~~~~~~~~~~~~~~
zindo/ZindoS.cpp:3763:30: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<int>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
3763 | for(int n=0; n<elecStates.size(); n++){
| ~^~~~~~~~~~~~~~~~~~
zindo/ZindoS.cpp:3697:23: warning: unused variable 'rAB' [-Wunused-variable]
3697 | double rAB = this->molecule->GetDistanceAtoms(atomA, atomB);
| ^~~
zindo/ZindoS.cpp:3819:31: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
3819 | catch(MolDSException ex){
| ^~
mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/MD.o md/MD.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c
mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/MC.o mc/MC.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c
mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/RPMD.o rpmd/RPMD.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c
In file included from zindo/ZindoS.cpp:36:
zindo/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Free(T*****, size_t, size_t, size_t, size_t) const [with T = double; size_t = long unsigned int]':
zindo/ZindoS.cpp:93:49: required from here
93 | MallocerFreer::GetInstance()->Free<double>(&this->nishimotoMatagaMatrix,
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
94 | this->molecule->GetNumberAtoms(),
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
95 | OrbitalType_end,
| ~~~~~~~~~~~~~~~~
96 | this->molecule->GetNumberAtoms(),
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
97 | OrbitalType_end);
| ~~~~~~~~~~~~~~~~
zindo/../base/MallocerFreer.h:183:10: warning: unused variable 'p1d' [-Wunused-variable]
183 | T *p1d=NULL, **p2d=NULL, ***p3d=NULL,****p4d=NULL;
| ^~~
zindo/../base/MallocerFreer.h:183:22: warning: unused variable 'p2d' [-Wunused-variable]
183 | T *p1d=NULL, **p2d=NULL, ***p3d=NULL,****p4d=NULL;
| ^~~
zindo/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T*****, size_t, size_t, size_t, size_t) const [with T = double; size_t = long unsigned int]':
zindo/ZindoS.cpp:139:51: required from here
139 | MallocerFreer::GetInstance()->Malloc<double>(&this->nishimotoMatagaMatrix,
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
140 | this->molecule->GetNumberAtoms(),
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
141 | OrbitalType_end,
| ~~~~~~~~~~~~~~~~
142 | this->molecule->GetNumberAtoms(),
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
143 | OrbitalType_end);
| ~~~~~~~~~~~~~~~~
zindo/../base/MallocerFreer.h:168:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
168 | catch(MolDSException ex){
| ^~
zindo/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T***, size_t, size_t) const [with T = double; size_t = long unsigned int]':
zindo/ZindoS.cpp:837:51: required from here
837 | MallocerFreer::GetInstance()->Malloc<double>(&tmpMatrix1, numberOcc, numberOcc);
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
zindo/../base/MallocerFreer.h:77:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
77 | catch(MolDSException ex){
| ^~
zindo/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T****, size_t, size_t, size_t) const [with T = double; size_t = long unsigned int]':
zindo/ZindoS.cpp:1104:51: required from here
1104 | MallocerFreer::GetInstance()->Malloc<double>(&dipoleMOs, CartesianType_end, totalNumberAOs, totalNumberAOs);
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
zindo/../base/MallocerFreer.h:122:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
122 | catch(MolDSException ex){
| ^~
In file included from zindo/ZindoS.cpp:39:
zindo/../mpi/MpiProcess.h: In instantiation of 'void MolDS_mpi::MpiProcess::Recv(int, int, T*, MolDS_mpi::molds_mpi_int) [with T = double; MolDS_mpi::molds_mpi_int = long int]':
zindo/ZindoS.cpp:1267:52: required from here
1267 | MolDS_mpi::MpiProcess::GetInstance()->Recv(source, tag, &this->electronicTransitionDipoleMoments[k][0][0], numTransported);
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
zindo/../mpi/MpiProcess.h:54:31: warning: comparison of integer expressions of different signedness: 'MolDS_mpi::molds_mpi_int' {aka 'long int'} and 'std::vector<MolDS_mpi::MpiProcess::Chunk>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
54 | for(molds_mpi_int i=0; i<chunks.size(); i++){
| ~^~~~~~~~~~~~~~
zindo/../mpi/MpiProcess.h: In instantiation of 'void MolDS_mpi::MpiProcess::Send(int, int, const T*, MolDS_mpi::molds_mpi_int) [with T = double; MolDS_mpi::molds_mpi_int = long int]':
zindo/ZindoS.cpp:1276:52: required from here
1276 | MolDS_mpi::MpiProcess::GetInstance()->Send(dest, tag, &this->electronicTransitionDipoleMoments[k][0][0], numTransported);
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
zindo/../mpi/MpiProcess.h:40:31: warning: comparison of integer expressions of different signedness: 'MolDS_mpi::molds_mpi_int' {aka 'long int'} and 'std::vector<MolDS_mpi::MpiProcess::Chunk>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
40 | for(molds_mpi_int i=0; i<chunks.size(); i++){
| ~^~~~~~~~~~~~~~
zindo/../mpi/MpiProcess.h: In instantiation of 'void MolDS_mpi::MpiProcess::Broadcast(T*, MolDS_mpi::molds_mpi_int, int) [with T = double; MolDS_mpi::molds_mpi_int = long int]':
zindo/ZindoS.cpp:1294:51: required from here
1294 | MolDS_mpi::MpiProcess::GetInstance()->Broadcast(&this->electronicTransitionDipoleMoments[0][0][0], numTransported, root);
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
zindo/../mpi/MpiProcess.h:69:31: warning: comparison of integer expressions of different signedness: 'MolDS_mpi::molds_mpi_int' {aka 'long int'} and 'std::vector<MolDS_mpi::MpiProcess::Chunk>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
69 | for(molds_mpi_int i=0; i<chunks.size(); i++){
| ~^~~~~~~~~~~~~~
In file included from mndo/Mndo.cpp:34:
mndo/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Free(T*****, size_t, size_t, size_t, size_t) const [with T = double; size_t = long unsigned int]':
mndo/Mndo.cpp:95:46: required from here
95 | MallocerFreer::GetInstance()->Free<double>(&this->twoElecsTwoAtomCoresMpiBuff,
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
96 | this->molecule->GetNumberAtoms(),
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
97 | this->molecule->GetNumberAtoms(),
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
98 | numBuff,
| ~~~~~~~~
99 | numBuff);
| ~~~~~~~~
mndo/../base/MallocerFreer.h:183:10: warning: unused variable 'p1d' [-Wunused-variable]
183 | T *p1d=NULL, **p2d=NULL, ***p3d=NULL,****p4d=NULL;
| ^~~
mndo/../base/MallocerFreer.h:183:22: warning: unused variable 'p2d' [-Wunused-variable]
183 | T *p1d=NULL, **p2d=NULL, ***p3d=NULL,****p4d=NULL;
| ^~~
mndo/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T*******, size_t, size_t, size_t, size_t, size_t, size_t) const [with T = double; size_t = long unsigned int]':
mndo/Mndo.cpp:115:48: required from here
115 | MallocerFreer::GetInstance()->Malloc<double>(&this->twoElecsTwoAtomCores,
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~
116 | molecule->GetNumberAtoms(),
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~
117 | molecule->GetNumberAtoms(),
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~
118 | twoElecLimit,
| ~~~~~~~~~~~~~
119 | twoElecLimit,
| ~~~~~~~~~~~~~
120 | twoElecLimit,
| ~~~~~~~~~~~~~
121 | twoElecLimit);
| ~~~~~~~~~~~~~
mndo/../base/MallocerFreer.h:263:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
263 | catch(MolDSException ex){
| ^~
mndo/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T*****, size_t, size_t, size_t, size_t) const [with T = double; size_t = long unsigned int]':
mndo/Mndo.cpp:130:48: required from here
130 | MallocerFreer::GetInstance()->Malloc<double>(&this->twoElecsTwoAtomCoresMpiBuff,
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
131 | this->molecule->GetNumberAtoms(),
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
132 | this->molecule->GetNumberAtoms(),
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
133 | numBuff,
| ~~~~~~~~
134 | numBuff);
| ~~~~~~~~
mndo/../base/MallocerFreer.h:168:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
168 | catch(MolDSException ex){
| ^~
In file included from zindo/ZindoS.cpp:40:
zindo/../mpi/AsyncCommunicator.h: In instantiation of 'void MolDS_mpi::AsyncCommunicator::Run() [with T = double]':
zindo/ZindoS.cpp:2360:50: required from here
2360 | boost::thread communicationThread( boost::bind(&MolDS_mpi::AsyncCommunicator::Run<double>, &asyncCommunicator) );
| ~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
zindo/../mpi/AsyncCommunicator.h:62:43: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
62 | catch(MolDS_base::MolDSException ex){
| ^~
zindo/../mpi/AsyncCommunicator.h:32:11: warning: unused variable 'mpiRank' [-Wunused-variable]
32 | int mpiRank = MolDS_mpi::MpiProcess::GetInstance()->GetRank();
| ^~~~~~~
zindo/../mpi/MpiProcess.h: In instantiation of 'void MolDS_mpi::MpiProcess::AllReduce(T*, MolDS_mpi::molds_mpi_int, Op) [with T = double; Op = std::plus<double>; MolDS_mpi::molds_mpi_int = long int]':
zindo/ZindoS.cpp:3843:51: required from here
3843 | MolDS_mpi::MpiProcess::GetInstance()->AllReduce(&this->matrixForce[0][0][0], numTransported, std::plus<double>());
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
zindo/../mpi/MpiProcess.h:110:40: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
110 | catch(MolDS_base::MolDSException ex){
| ^~
mndo/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T***, size_t, size_t) const [with T = double; size_t = long unsigned int]':
mndo/Mndo.cpp:142:48: required from here
142 | MallocerFreer::GetInstance()->Malloc<double>(&this->normalModes,
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~
143 | CartesianType_end*molecule->GetNumberAtoms(),
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
144 | CartesianType_end*molecule->GetNumberAtoms());
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
mndo/../base/MallocerFreer.h:77:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
77 | catch(MolDSException ex){
| ^~
In file included from mndo/Mndo.cpp:37:
mndo/../mpi/MpiProcess.h: In instantiation of 'void MolDS_mpi::MpiProcess::Recv(int, int, T*, MolDS_mpi::molds_mpi_int) [with T = double; MolDS_mpi::molds_mpi_int = long int]':
mndo/Mndo.cpp:988:52: required from here
988 | MolDS_mpi::MpiProcess::GetInstance()->Recv(source, tag, matrixCIS[k], this->matrixCISdimension);
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
mndo/../mpi/MpiProcess.h:54:31: warning: comparison of integer expressions of different signedness: 'MolDS_mpi::molds_mpi_int' {aka 'long int'} and 'std::vector<MolDS_mpi::MpiProcess::Chunk>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
54 | for(molds_mpi_int i=0; i<chunks.size(); i++){
| ~^~~~~~~~~~~~~~
mndo/../mpi/MpiProcess.h: In instantiation of 'void MolDS_mpi::MpiProcess::Send(int, int, const T*, MolDS_mpi::molds_mpi_int) [with T = double; MolDS_mpi::molds_mpi_int = long int]':
mndo/Mndo.cpp:997:52: required from here
997 | MolDS_mpi::MpiProcess::GetInstance()->Send(dest, tag, matrixCIS[k], this->matrixCISdimension);
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
mndo/../mpi/MpiProcess.h:40:31: warning: comparison of integer expressions of different signedness: 'MolDS_mpi::molds_mpi_int' {aka 'long int'} and 'std::vector<MolDS_mpi::MpiProcess::Chunk>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
40 | for(molds_mpi_int i=0; i<chunks.size(); i++){
| ~^~~~~~~~~~~~~~
mndo/../mpi/MpiProcess.h: In instantiation of 'void MolDS_mpi::MpiProcess::Broadcast(T*, MolDS_mpi::molds_mpi_int, int) [with T = double; MolDS_mpi::molds_mpi_int = long int]':
mndo/Mndo.cpp:1002:51: required from here
1002 | MolDS_mpi::MpiProcess::GetInstance()->Broadcast(&matrixCIS[0][0], this->matrixCISdimension*this->matrixCISdimension, root);
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
mndo/../mpi/MpiProcess.h:69:31: warning: comparison of integer expressions of different signedness: 'MolDS_mpi::molds_mpi_int' {aka 'long int'} and 'std::vector<MolDS_mpi::MpiProcess::Chunk>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
69 | for(molds_mpi_int i=0; i<chunks.size(); i++){
| ~^~~~~~~~~~~~~~
mndo/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T******, size_t, size_t, size_t, size_t, size_t) const [with T = double; size_t = long unsigned int]':
mndo/Mndo.cpp:1080:48: required from here
1080 | MallocerFreer::GetInstance()->Malloc<double>(diatomicOverlapAOs2ndDerivs,
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~
1081 | this->molecule->GetNumberAtoms(),
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
1082 | OrbitalType_end,
| ~~~~~~~~~~~~~~~~
1083 | OrbitalType_end,
| ~~~~~~~~~~~~~~~~
1084 | CartesianType_end,
| ~~~~~~~~~~~~~~~~~~
1085 | CartesianType_end);
| ~~~~~~~~~~~~~~~~~~
mndo/../base/MallocerFreer.h:215:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
215 | catch(MolDSException ex){
| ^~
mndo/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T********, size_t, size_t, size_t, size_t, size_t, size_t, size_t) const [with T = double; size_t = long unsigned int]':
mndo/Mndo.cpp:1093:48: required from here
1093 | MallocerFreer::GetInstance()->Malloc<double>(diatomicTwoElecsTwoCores2ndDerivs,
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
1094 | this->molecule->GetNumberAtoms(),
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
1095 | dxy,
| ~~~~
1096 | dxy,
| ~~~~
1097 | dxy,
| ~~~~
1098 | dxy,
| ~~~~
1099 | CartesianType_end,
| ~~~~~~~~~~~~~~~~~~
1100 | CartesianType_end);
| ~~~~~~~~~~~~~~~~~~
mndo/../base/MallocerFreer.h:312:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
312 | catch(MolDSException ex){
| ^~
mndo/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T****, size_t, size_t, size_t) const [with T = double; size_t = long unsigned int]':
mndo/Mndo.cpp:1107:48: required from here
1107 | MallocerFreer::GetInstance()->Malloc<double>(tmpRotMat1stDerivs,
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~
1108 | OrbitalType_end,
| ~~~~~~~~~~~~~~~~
1109 | OrbitalType_end,
| ~~~~~~~~~~~~~~~~
1110 | CartesianType_end);
| ~~~~~~~~~~~~~~~~~~
mndo/../base/MallocerFreer.h:122:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
122 | catch(MolDSException ex){
| ^~
mndo/../mpi/MpiProcess.h: In instantiation of 'void MolDS_mpi::MpiProcess::AllReduce(T*, MolDS_mpi::molds_mpi_int, Op) [with T = double; Op = std::plus<double>; MolDS_mpi::molds_mpi_int = long int]':
mndo/Mndo.cpp:2852:51: required from here
2852 | MolDS_mpi::MpiProcess::GetInstance()->AllReduce(&this->matrixForce[0][0][0], numTransported, std::plus<double>());
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
mndo/../mpi/MpiProcess.h:110:40: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
110 | catch(MolDS_base::MolDSException ex){
| ^~
In file included from mndo/Mndo.cpp:38:
mndo/../mpi/AsyncCommunicator.h: In instantiation of 'void MolDS_mpi::AsyncCommunicator::Run() [with T = double]':
mndo/Mndo.cpp:3577:50: required from here
3577 | boost::thread communicationThread( boost::bind(&MolDS_mpi::AsyncCommunicator::Run<double>, &asyncCommunicator) );
| ~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
mndo/../mpi/AsyncCommunicator.h:62:43: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
62 | catch(MolDS_base::MolDSException ex){
| ^~
mndo/../mpi/AsyncCommunicator.h:32:11: warning: unused variable 'mpiRank' [-Wunused-variable]
32 | int mpiRank = MolDS_mpi::MpiProcess::GetInstance()->GetRank();
| ^~~~~~~
zindo/../mpi/MpiProcess.h: In instantiation of 'void MolDS_mpi::MpiProcess::SplitMessage2Chunks(std::vector<Chunk>&, int, T*, MolDS_mpi::molds_mpi_int) const [with T = double; MolDS_mpi::molds_mpi_int = long int]':
zindo/../mpi/MpiProcess.h:53:32: required from 'void MolDS_mpi::MpiProcess::Recv(int, int, T*, MolDS_mpi::molds_mpi_int) [with T = double; MolDS_mpi::molds_mpi_int = long int]'
53 | this->SplitMessage2Chunks(chunks, tag, values, num);
| ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~
zindo/ZindoS.cpp:1267:52: required from here
1267 | MolDS_mpi::MpiProcess::GetInstance()->Recv(source, tag, &this->electronicTransitionDipoleMoments[k][0][0], numTransported);
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
zindo/../mpi/MpiProcess.h:177:41: warning: narrowing conversion of 'num' from 'MolDS_mpi::molds_mpi_int' {aka 'long int'} to 'int' [-Wnarrowing]
177 | Chunk chunk = {origianlTag, 0, num};
| ^~~
zindo/../mpi/MpiProcess.h: In instantiation of 'void MolDS_mpi::MpiProcess::SplitMessage2Chunks(std::vector<Chunk>&, int, T*, MolDS_mpi::molds_mpi_int) const [with T = const double; MolDS_mpi::molds_mpi_int = long int]':
zindo/../mpi/MpiProcess.h:39:32: required from 'void MolDS_mpi::MpiProcess::Send(int, int, const T*, MolDS_mpi::molds_mpi_int) [with T = double; MolDS_mpi::molds_mpi_int = long int]'
39 | this->SplitMessage2Chunks(chunks, tag, values, num);
| ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~
zindo/ZindoS.cpp:1276:52: required from here
1276 | MolDS_mpi::MpiProcess::GetInstance()->Send(dest, tag, &this->electronicTransitionDipoleMoments[k][0][0], numTransported);
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
zindo/../mpi/MpiProcess.h:177:41: warning: narrowing conversion of 'num' from 'MolDS_mpi::molds_mpi_int' {aka 'long int'} to 'int' [-Wnarrowing]
177 | Chunk chunk = {origianlTag, 0, num};
| ^~~
mndo/../mpi/MpiProcess.h: In instantiation of 'void MolDS_mpi::MpiProcess::SplitMessage2Chunks(std::vector<Chunk>&, int, T*, MolDS_mpi::molds_mpi_int) const [with T = double; MolDS_mpi::molds_mpi_int = long int]':
mndo/../mpi/MpiProcess.h:53:32: required from 'void MolDS_mpi::MpiProcess::Recv(int, int, T*, MolDS_mpi::molds_mpi_int) [with T = double; MolDS_mpi::molds_mpi_int = long int]'
53 | this->SplitMessage2Chunks(chunks, tag, values, num);
| ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~
mndo/Mndo.cpp:988:52: required from here
988 | MolDS_mpi::MpiProcess::GetInstance()->Recv(source, tag, matrixCIS[k], this->matrixCISdimension);
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
mndo/../mpi/MpiProcess.h:177:41: warning: narrowing conversion of 'num' from 'MolDS_mpi::molds_mpi_int' {aka 'long int'} to 'int' [-Wnarrowing]
177 | Chunk chunk = {origianlTag, 0, num};
| ^~~
mndo/../mpi/MpiProcess.h: In instantiation of 'void MolDS_mpi::MpiProcess::SplitMessage2Chunks(std::vector<Chunk>&, int, T*, MolDS_mpi::molds_mpi_int) const [with T = const double; MolDS_mpi::molds_mpi_int = long int]':
mndo/../mpi/MpiProcess.h:39:32: required from 'void MolDS_mpi::MpiProcess::Send(int, int, const T*, MolDS_mpi::molds_mpi_int) [with T = double; MolDS_mpi::molds_mpi_int = long int]'
39 | this->SplitMessage2Chunks(chunks, tag, values, num);
| ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~
mndo/Mndo.cpp:997:52: required from here
997 | MolDS_mpi::MpiProcess::GetInstance()->Send(dest, tag, matrixCIS[k], this->matrixCISdimension);
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
mndo/../mpi/MpiProcess.h:177:41: warning: narrowing conversion of 'num' from 'MolDS_mpi::molds_mpi_int' {aka 'long int'} to 'int' [-Wnarrowing]
177 | Chunk chunk = {origianlTag, 0, num};
| ^~~
zindo/../mpi/MpiProcess.h: In instantiation of 'void MolDS_mpi::MpiProcess::AllReduce(const T*, MolDS_mpi::molds_mpi_int, T*, Op) [with T = double; Op = std::plus<double>; MolDS_mpi::molds_mpi_int = long int]':
zindo/../mpi/MpiProcess.h:105:25: required from 'void MolDS_mpi::MpiProcess::AllReduce(T*, MolDS_mpi::molds_mpi_int, Op) [with T = double; Op = std::plus<double>; MolDS_mpi::molds_mpi_int = long int]'
105 | this->AllReduce(values, num, tmpValues, op);
| ~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~
zindo/ZindoS.cpp:3843:51: required from here
3843 | MolDS_mpi::MpiProcess::GetInstance()->AllReduce(&this->matrixForce[0][0][0], numTransported, std::plus<double>());
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
zindo/../mpi/MpiProcess.h:92:31: warning: comparison of integer expressions of different signedness: 'MolDS_mpi::molds_mpi_int' {aka 'long int'} and 'std::vector<MolDS_mpi::MpiProcess::Chunk>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
92 | for(molds_mpi_int i=0; i<chunks.size(); i++){
| ~^~~~~~~~~~~~~~
mndo/../mpi/MpiProcess.h: In instantiation of 'void MolDS_mpi::MpiProcess::AllReduce(const T*, MolDS_mpi::molds_mpi_int, T*, Op) [with T = double; Op = std::plus<double>; MolDS_mpi::molds_mpi_int = long int]':
mndo/../mpi/MpiProcess.h:105:25: required from 'void MolDS_mpi::MpiProcess::AllReduce(T*, MolDS_mpi::molds_mpi_int, Op) [with T = double; Op = std::plus<double>; MolDS_mpi::molds_mpi_int = long int]'
105 | this->AllReduce(values, num, tmpValues, op);
| ~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~
mndo/Mndo.cpp:2852:51: required from here
2852 | MolDS_mpi::MpiProcess::GetInstance()->AllReduce(&this->matrixForce[0][0][0], numTransported, std::plus<double>());
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
mndo/../mpi/MpiProcess.h:92:31: warning: comparison of integer expressions of different signedness: 'MolDS_mpi::molds_mpi_int' {aka 'long int'} and 'std::vector<MolDS_mpi::MpiProcess::Chunk>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
92 | for(molds_mpi_int i=0; i<chunks.size(); i++){
| ~^~~~~~~~~~~~~~
mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/NASCO.o nasco/NASCO.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c
In file included from md/MD.cpp:38:
md/../base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat]
64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;}
| ^~~~~~~~
mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Optimizer.o optimization/Optimizer.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c
In file included from rpmd/RPMD.cpp:38:
rpmd/../base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat]
64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;}
| ^~~~~~~~
In file included from mc/MC.cpp:38:
mc/../base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat]
64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;}
| ^~~~~~~~
mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/ConjugateGradient.o optimization/ConjugateGradient.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c
In file included from optimization/Optimizer.cpp:39:
optimization/../base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat]
64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;}
| ^~~~~~~~
In file included from optimization/ConjugateGradient.cpp:38:
optimization/../base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat]
64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;}
| ^~~~~~~~
In file included from nasco/NASCO.cpp:38:
nasco/../base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat]
64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;}
| ^~~~~~~~
md/MD.cpp: In member function 'void MolDS_md::MD::DoMD()':
md/MD.cpp:81:11: warning: unused variable 'time' [-Wunused-variable]
81 | double time = 0.0;
| ^~~~
md/MD.cpp: In member function 'void MolDS_md::MD::CheckEnableTheoryType(MolDS_base::TheoryType)':
md/MD.cpp:244:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<MolDS_base::TheoryType>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
244 | for(int i=0; i<this->enableTheoryTypes.size();i++){
| ~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
optimization/Optimizer.cpp: In member function 'void MolDS_optimization::Optimizer::CheckEnableTheoryType(MolDS_base::TheoryType) const':
optimization/Optimizer.cpp:118:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<MolDS_base::TheoryType>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
118 | for(int i=0; i<this->enableTheoryTypes.size();i++){
| ~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
rpmd/RPMD.cpp: In member function 'void MolDS_rpmd::RPMD::DoRPMD(const MolDS_base::Molecule&)':
rpmd/RPMD.cpp:169:11: warning: unused variable 'kB' [-Wunused-variable]
169 | double kB = Parameters::GetInstance()->GetBoltzmann();
| ^~
rpmd/RPMD.cpp:171:8: warning: unused variable 'numAtom' [-Wunused-variable]
171 | int numAtom = refferenceMolecule.GetNumberAtoms();
| ^~~~~~~
rpmd/RPMD.cpp: In member function 'void MolDS_rpmd::RPMD::CheckEnableTheoryType(MolDS_base::TheoryType, int)':
rpmd/RPMD.cpp:347:21: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<MolDS_base::TheoryType>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
347 | for(int i=0; i<this->enableGroundStateTheoryTypes.size();i++){
| ~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
rpmd/RPMD.cpp:355:21: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<MolDS_base::TheoryType>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
355 | for(int i=0; i<this->enableExcitedStateTheoryTypes.size();i++){
| ~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/SteepestDescent.o optimization/SteepestDescent.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c
mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/BFGS.o optimization/BFGS.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c
optimization/ConjugateGradient.cpp: In member function 'virtual void MolDS_optimization::ConjugateGradient::SearchMinimum(boost::shared_ptr<MolDS_base::ElectronicStructure>, MolDS_base::Molecule&, double*, bool*) const':
optimization/ConjugateGradient.cpp:122:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
122 | catch(MolDSException ex){
| ^~
In file included from optimization/ConjugateGradient.cpp:34:
optimization/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T***, size_t, size_t) const [with T = double; size_t = long unsigned int]':
optimization/ConjugateGradient.cpp:91:51: required from here
91 | MallocerFreer::GetInstance()->Malloc<double>(&oldMatrixForce, molecule.GetNumberAtoms(), CartesianType_end);
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
optimization/../base/MallocerFreer.h:77:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
77 | catch(MolDSException ex){
| ^~
In file included from optimization/BFGS.cpp:43:
optimization/../base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat]
64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;}
| ^~~~~~~~
nasco/NASCO.cpp: In member function 'void MolDS_nasco::NASCO::DoNASCO(MolDS_base::Molecule&)':
nasco/NASCO.cpp:169:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
169 | catch(MolDSException ex){
| ^~
nasco/NASCO.cpp:93:11: warning: unused variable 'time' [-Wunused-variable]
93 | double time = 0.0;
| ^~~~
nasco/NASCO.cpp: In member function 'void MolDS_nasco::NASCO::CheckEnableTheoryType(MolDS_base::TheoryType)':
nasco/NASCO.cpp:315:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<MolDS_base::TheoryType>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
315 | for(int i=0; i<this->enableTheoryTypes.size();i++){
| ~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
In file included from nasco/NASCO.cpp:34:
nasco/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T***, size_t, size_t) const [with T = double; size_t = long unsigned int]':
nasco/NASCO.cpp:340:48: required from here
340 | MallocerFreer::GetInstance()->Malloc<double>(overlapAOs, dimOverlapAOs, dimOverlapAOs);
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
nasco/../base/MallocerFreer.h:77:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
77 | catch(MolDSException ex){
| ^~
In file included from optimization/SteepestDescent.cpp:38:
optimization/../base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat]
64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;}
| ^~~~~~~~
optimization/BFGS.cpp: In member function 'virtual void MolDS_optimization::BFGS::SearchMinimum(boost::shared_ptr<MolDS_base::ElectronicStructure>, MolDS_base::Molecule&, double*, bool*) const':
optimization/BFGS.cpp:215:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
215 | catch(MolDSException ex){
| ^~
optimization/BFGS.cpp:123:13: warning: unused variable 'vectorOldCoordinates' [-Wunused-variable]
123 | double* vectorOldCoordinates = NULL;
| ^~~~~~~~~~~~~~~~~~~~
optimization/BFGS.cpp: In member function 'void MolDS_optimization::BFGS::CalcRFOStep(double*, const double* const*, const double*, double, int) const':
optimization/BFGS.cpp:302:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
302 | catch(MolDSException ex){
| ^~
optimization/BFGS.cpp: In member function 'void MolDS_optimization::BFGS::UpdateHessian(double**, int, const double*, const double*, const double*) const':
optimization/BFGS.cpp:344:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
344 | catch(MolDSException ex){
| ^~
optimization/BFGS.cpp: In member function 'void MolDS_optimization::BFGS::ShiftHessianRedundantMode(double**, const MolDS_base::Molecule&) const':
optimization/BFGS.cpp:476:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
476 | catch(MolDSException ex)
| ^~
In file included from optimization/BFGS.cpp:37:
optimization/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T***, size_t, size_t) const [with T = double; size_t = long unsigned int]':
optimization/BFGS.cpp:130:43: required from here
130 | MallocerFreer::GetInstance()->Malloc(&matrixHessian, dimension, dimension);
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
optimization/../base/MallocerFreer.h:77:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
77 | catch(MolDSException ex){
| ^~
mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/GEDIIS.o optimization/GEDIIS.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c
cndo/Cndo2.cpp: In member function 'double MolDS_cndo::Cndo2::GetGaussianCartesianMatrix(MolDS_base::AtomType, MolDS_base::OrbitalType, double, const double*, MolDS_base::AtomType, MolDS_base::OrbitalType, double, const double*, double, double, MolDS_base::CartesianType) const':
cndo/Cndo2.cpp:3631:36: warning: 'anotherAxis' may be used uninitialized [-Wmaybe-uninitialized]
3631 | value *= -8.0*gauMultAB*dxyz[anotherAxis]
| ^~~~~~~~~~~
cndo/Cndo2.cpp:3605:21: note: 'anotherAxis' was declared here
3605 | CartesianType anotherAxis;
| ^~~~~~~~~~~
cndo/Cndo2.cpp:3479:35: warning: 'anotherAxis' may be used uninitialized [-Wmaybe-uninitialized]
3479 | value *= 8.0*gauMultAB*dxyz[anotherAxis]/(sqrt(3.0)*gauPlusAB*gauPlusAB*gauPlusAB);
| ^~~~~~~~~~~
cndo/Cndo2.cpp:3453:21: note: 'anotherAxis' was declared here
3453 | CartesianType anotherAxis;
| ^~~~~~~~~~~
cndo/Cndo2.cpp:3102:34: warning: 'anotherAxis1' may be used uninitialized [-Wmaybe-uninitialized]
3102 | value = 0.5-gauMultAB*dxyz[anotherAxis1]*dxyz[anotherAxis1]/gauPlusAB;
| ^~~~~~~~~~~~
cndo/Cndo2.cpp:3063:21: note: 'anotherAxis1' was declared here
3063 | CartesianType anotherAxis1;
| ^~~~~~~~~~~~
cndo/Cndo2.cpp:3103:82: warning: 'anotherAxis2' may be used uninitialized [-Wmaybe-uninitialized]
3103 | value *= -8.0*(gaussianExponentB*gaussianExponentB)*gaussianExponentA*dxyz[anotherAxis2]/(gauPlusAB*gauPlusAB*gauPlusAB);
| ^~~~~~~~~~~~
cndo/Cndo2.cpp:3064:21: note: 'anotherAxis2' was declared here
3064 | CartesianType anotherAxis2;
| ^~~~~~~~~~~~
cndo/Cndo2.cpp:3051:34: warning: 'anotherAxis1' may be used uninitialized [-Wmaybe-uninitialized]
3051 | value = 0.5-gauMultAB*dxyz[anotherAxis1]*dxyz[anotherAxis1]/gauPlusAB;
| ^~~~~~~~~~~~
cndo/Cndo2.cpp:3013:21: note: 'anotherAxis1' was declared here
3013 | CartesianType anotherAxis1;
| ^~~~~~~~~~~~
cndo/Cndo2.cpp:3052:81: warning: 'anotherAxis2' may be used uninitialized [-Wmaybe-uninitialized]
3052 | value *= 8.0*(gaussianExponentA*gaussianExponentA)*gaussianExponentB*dxyz[anotherAxis2]/(gauPlusAB*gauPlusAB*gauPlusAB);
| ^~~~~~~~~~~~
cndo/Cndo2.cpp:3014:21: note: 'anotherAxis2' was declared here
3014 | CartesianType anotherAxis2;
| ^~~~~~~~~~~~
cndo/Cndo2.cpp:2882:33: warning: 'anotherAxis' may be used uninitialized [-Wmaybe-uninitialized]
2882 | *dxyz[axis]*(dxyz[anotherAxis]*dxyz[anotherAxis])/gauPlusAB;
| ^~~~~~~~~~~
cndo/Cndo2.cpp:2842:21: note: 'anotherAxis' was declared here
2842 | CartesianType anotherAxis;
| ^~~~~~~~~~~
cndo/Cndo2.cpp:2596:55: warning: 'dOrbital' may be used uninitialized [-Wmaybe-uninitialized]
2596 | double overlapAOs2 = this->GetGaussianOverlapAOs(atomTypeA,
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~
2597 | valenceOrbitalA,
| ~~~~~~~~~~~~~~~~
2598 | gaussianExponentA,
| ~~~~~~~~~~~~~~~~~~
2599 | atomTypeB,
| ~~~~~~~~~~
2600 | dOrbital,
| ~~~~~~~~~
2601 | gaussianExponentB,
| ~~~~~~~~~~~~~~~~~~
2602 | dxyz[XAxis],
| ~~~~~~~~~~~~
2603 | dxyz[YAxis],
| ~~~~~~~~~~~~
2604 | dxyz[ZAxis],
| ~~~~~~~~~~~~
2605 | rAB,
| ~~~~
2606 | overlapSASB);
| ~~~~~~~~~~~~
cndo/Cndo2.cpp:2572:19: note: 'dOrbital' was declared here
2572 | OrbitalType dOrbital;
| ^~~~~~~~
cndo/Cndo2.cpp:2528:55: warning: 'dOrbital' may be used uninitialized [-Wmaybe-uninitialized]
2528 | double overlapAOs2 = this->GetGaussianOverlapAOs(atomTypeA,
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~
2529 | dOrbital,
| ~~~~~~~~~
2530 | gaussianExponentA,
| ~~~~~~~~~~~~~~~~~~
2531 | atomTypeB,
| ~~~~~~~~~~
2532 | valenceOrbitalB,
| ~~~~~~~~~~~~~~~~
2533 | gaussianExponentB,
| ~~~~~~~~~~~~~~~~~~
2534 | dxyz[XAxis],
| ~~~~~~~~~~~~
2535 | dxyz[YAxis],
| ~~~~~~~~~~~~
2536 | dxyz[ZAxis],
| ~~~~~~~~~~~~
2537 | rAB,
| ~~~~
2538 | overlapSASB);
| ~~~~~~~~~~~~
cndo/Cndo2.cpp:2504:19: note: 'dOrbital' was declared here
2504 | OrbitalType dOrbital;
| ^~~~~~~~
cndo/Cndo2.cpp:2470:21: warning: 'anotherAxis1' may be used uninitialized [-Wmaybe-uninitialized]
2470 | value *= dxyz[anotherAxis1]*dxyz[anotherAxis2];
| ^~~~~~~~~~~~
cndo/Cndo2.cpp:2442:21: note: 'anotherAxis1' was declared here
2442 | CartesianType anotherAxis1;
| ^~~~~~~~~~~~
cndo/Cndo2.cpp:2470:40: warning: 'anotherAxis2' may be used uninitialized [-Wmaybe-uninitialized]
2470 | value *= dxyz[anotherAxis1]*dxyz[anotherAxis2];
| ^~~~~~~~~~~~
cndo/Cndo2.cpp:2443:21: note: 'anotherAxis2' was declared here
2443 | CartesianType anotherAxis2;
| ^~~~~~~~~~~~
cndo/Cndo2.cpp:2435:21: warning: 'anotherAxis1' may be used uninitialized [-Wmaybe-uninitialized]
2435 | value *= dxyz[anotherAxis1]*dxyz[anotherAxis2];
| ^~~~~~~~~~~~
cndo/Cndo2.cpp:2406:21: note: 'anotherAxis1' was declared here
2406 | CartesianType anotherAxis1;
| ^~~~~~~~~~~~
cndo/Cndo2.cpp:2435:40: warning: 'anotherAxis2' may be used uninitialized [-Wmaybe-uninitialized]
2435 | value *= dxyz[anotherAxis1]*dxyz[anotherAxis2];
| ^~~~~~~~~~~~
cndo/Cndo2.cpp:2407:21: note: 'anotherAxis2' was declared here
2407 | CartesianType anotherAxis2;
| ^~~~~~~~~~~~
cndo/Cndo2.cpp:2399:21: warning: 'anotherAxis' may be used uninitialized [-Wmaybe-uninitialized]
2399 | *dxyz[anotherAxis]*overlapSASB/(gauPlusAB*gauPlusAB*gauPlusAB);
| ^~~~~~~~~~~
cndo/Cndo2.cpp:2358:21: note: 'anotherAxis' was declared here
2358 | CartesianType anotherAxis;
| ^~~~~~~~~~~
cndo/Cndo2.cpp:2293:45: warning: 'piDirectionA' may be used uninitialized [-Wmaybe-uninitialized]
2293 | double temp1 = gaussianExponentB*xyzA[piDirectionA] - gaussianExponentB*xyzB[piDirectionA];
| ^~~~~~~~~~~~
cndo/Cndo2.cpp:2273:21: note: 'piDirectionA' was declared here
2273 | CartesianType piDirectionA;
| ^~~~~~~~~~~~
cndo/Cndo2.cpp:2169:55: warning: 'pOrbital' may be used uninitialized [-Wmaybe-uninitialized]
2169 | double overlapAOs2 = this->GetGaussianOverlapAOs(atomTypeA,
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~
2170 | valenceOrbitalA,
| ~~~~~~~~~~~~~~~~
2171 | gaussianExponentA,
| ~~~~~~~~~~~~~~~~~~
2172 | atomTypeB,
| ~~~~~~~~~~
2173 | pOrbital,
| ~~~~~~~~~
2174 | gaussianExponentB,
| ~~~~~~~~~~~~~~~~~~
2175 | dxyz[XAxis],
| ~~~~~~~~~~~~
2176 | dxyz[YAxis],
| ~~~~~~~~~~~~
2177 | dxyz[ZAxis],
| ~~~~~~~~~~~~
2178 | rAB,
| ~~~~
2179 | overlapSASB);
| ~~~~~~~~~~~~
cndo/Cndo2.cpp:2148:19: note: 'pOrbital' was declared here
2148 | OrbitalType pOrbital;
| ^~~~~~~~
mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/OptimizerFactory.o base/factories/OptimizerFactory.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c
mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/MolDS.o base/MolDS.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c
In file included from optimization/GEDIIS.cpp:42:
optimization/../base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat]
64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;}
| ^~~~~~~~
mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Main.o Main.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c
In file included from base/factories/OptimizerFactory.cpp:36:
base/factories/../Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat]
64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;}
| ^~~~~~~~
In file included from base/MolDS.cpp:44:
base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat]
64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;}
| ^~~~~~~~
optimization/GEDIIS.cpp: In member function 'virtual void MolDS_optimization::GEDIIS::SearchMinimum(boost::shared_ptr<MolDS_base::ElectronicStructure>, MolDS_base::Molecule&, double*, bool*) const':
optimization/GEDIIS.cpp:153:31: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
153 | catch(MolDSException ex){
| ^~
optimization/GEDIIS.cpp:237:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
237 | catch(MolDSException ex){
| ^~
optimization/GEDIIS.cpp:98:13: warning: unused variable 'vectorOldCoordinates' [-Wunused-variable]
98 | double* vectorOldCoordinates = NULL;
| ^~~~~~~~~~~~~~~~~~~~
optimization/GEDIIS.cpp: In member function 'void MolDS_optimization::GEDIIS::GEDIISHistory::AddEntry(double, const MolDS_base::Molecule&, const double* const*)':
optimization/GEDIIS.cpp:277:30: warning: comparison of integer expressions of different signedness: 'std::__cxx11::list<const MolDS_optimization::GEDIIS::GEDIISHistory::Entry*>::size_type' {aka 'long unsigned int'} and 'const int' [-Wsign-compare]
277 | if(this->entryList.size() > this->maxEntryCount){
| ~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~
In file included from optimization/GEDIIS.cpp:49:
optimization/GEDIIS.h: In constructor 'MolDS_optimization::GEDIIS::GEDIISHistory::Entry::Entry(double, const MolDS_base::Molecule&, const double* const*)':
optimization/GEDIIS.h:61:19: warning: 'MolDS_optimization::GEDIIS::GEDIISHistory::Entry::energy' will be initialized after [-Wreorder]
61 | double energy;
| ^~~~~~
optimization/GEDIIS.h:60:19: warning: 'int MolDS_optimization::GEDIIS::GEDIISHistory::Entry::numAtoms' [-Wreorder]
60 | int numAtoms;
| ^~~~~~~~
optimization/GEDIIS.cpp:287:1: warning: when initialized here [-Wreorder]
287 | GEDIIS::GEDIISHistory::Entry::Entry(double energy,
| ^~~~~~
optimization/GEDIIS.cpp: In member function 'void MolDS_optimization::GEDIIS::GEDIISHistory::SolveGEDIISEquation(double*, double**, double**)':
optimization/GEDIIS.cpp:367:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
367 | catch(MolDSException ex){
| ^~
In file included from optimization/GEDIIS.cpp:36:
optimization/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T***, size_t, size_t) const [with T = double; size_t = long unsigned int]':
optimization/GEDIIS.cpp:109:43: required from here
109 | MallocerFreer::GetInstance()->Malloc(&matrixHessian, dimension, dimension);
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
optimization/../base/MallocerFreer.h:77:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
77 | catch(MolDSException ex){
| ^~
base/MolDS.cpp: In member function 'void MolDS_base::MolDS::Run(int, char**)':
base/MolDS.cpp:73:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
73 | catch(MolDSException ex){
| ^~
base/MolDS.cpp: In member function 'void MolDS_base::MolDS::CalculateElectronicStructureOnce(MolDS_base::Molecule*, bool*) const':
base/MolDS.cpp:167:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
167 | catch(MolDSException ex){
| ^~
base/MolDS.cpp: In member function 'void MolDS_base::MolDS::DoMC(MolDS_base::Molecule*, bool*) const':
base/MolDS.cpp:179:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
179 | catch(MolDSException ex){
| ^~
base/MolDS.cpp: In member function 'void MolDS_base::MolDS::DoMD(MolDS_base::Molecule*, bool*) const':
base/MolDS.cpp:191:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
191 | catch(MolDSException ex){
| ^~
base/MolDS.cpp: In member function 'void MolDS_base::MolDS::DoRPMD(MolDS_base::Molecule*, bool*) const':
base/MolDS.cpp:202:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
202 | catch(MolDSException ex){
| ^~
base/MolDS.cpp: In member function 'void MolDS_base::MolDS::DoNASCO(MolDS_base::Molecule*, bool*) const':
base/MolDS.cpp:213:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
213 | catch(MolDSException ex){
| ^~
base/MolDS.cpp: In member function 'void MolDS_base::MolDS::OptimizeGeometry(MolDS_base::Molecule*, bool*) const':
base/MolDS.cpp:224:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
224 | catch(MolDSException ex){
| ^~
base/MolDS.cpp: In member function 'void MolDS_base::MolDS::DiagonalizePrincipalAxes(MolDS_base::Molecule*, bool*) const':
base/MolDS.cpp:234:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
234 | catch(MolDSException ex){
| ^~
base/MolDS.cpp: In member function 'void MolDS_base::MolDS::TranslateMolecule(MolDS_base::Molecule*, bool*) const':
base/MolDS.cpp:244:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
244 | catch(MolDSException ex){
| ^~
base/MolDS.cpp: In member function 'void MolDS_base::MolDS::RotateMolecule(MolDS_base::Molecule*, bool*) const':
base/MolDS.cpp:254:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
254 | catch(MolDSException ex){
| ^~
mpicxx -o molds -Wl,-z,relro -Wl,-z,now -Wl,-rpath=/usr//lib/ -Wl,-rpath=/usr/lib/openblas-base obj/Enums.o obj/PrintController.o obj/MolDSException.o obj/MallocerFreer.o obj/MpiProcess.o obj/AsyncCommunicator.o obj/Blas.o obj/Lapack.o obj/Utilities.o obj/MathUtilities.o obj/EularAngle.o obj/Parameters.o obj/Atom.o obj/Hatom.o obj/Liatom.o obj/Catom.o obj/Natom.o obj/Oatom.o obj/Satom.o obj/EnvironmentalPointCharge.o obj/AtomFactory.o obj/Molecule.o obj/InputParser.o obj/GTOExpansionSTO.o obj/RealSphericalHarmonicsIndex.o obj/MOLogger.o obj/DensityLogger.o obj/HoleDensityLogger.o obj/ParticleDensityLogger.o obj/Cndo2.o obj/Indo.o obj/ZindoS.o obj/Mndo.o obj/Am1.o obj/Am1D.o obj/Pm3.o obj/Pm3D.o obj/Pm3Pddg.o obj/ElectronicStructureFactory.o obj/MD.o obj/MC.o obj/RPMD.o obj/NASCO.o obj/Optimizer.o obj/ConjugateGradient.o obj/SteepestDescent.o obj/BFGS.o obj/GEDIIS.o obj/OptimizerFactory.o obj/MolDS.o obj/Main.o -L/usr//lib/ -L/usr/lib/openblas-base -lpthread -lgomp -llapacke -lboost_serialization -lboost_mpi -lboost_thread -lboost_system -lopenblas
make[2]: Leaving directory '/build/reproducible-path/molds-0.3.1/src'
make[1]: Leaving directory '/build/reproducible-path/molds-0.3.1'
debian/rules override_dh_auto_test
make[1]: Entering directory '/build/reproducible-path/molds-0.3.1'
cd test; ruby Test_Of_MolDS.rb 2>&1 | grep -v Detect.OpenMP.Loop
*****************************************
*** ***
*** ***
*** Start Test for MolDS ***
*** ***
*** Powered by Ruby ***
*****************************************
MD5 sum of the molds to be tested:
dfb015b8a5ec5f5ff9418ec017c1f6b0 ../src/molds
---------------------------------------------------
----------- Test of principal axes --------------
---------------------------------------------------
>>> F8BT <<<
MPI processes: 1
MKL_NUM_THREADS:1
OMP_NUM_THREADS:1
command: ../src/molds < FNC1_principal.in > temp.dat
command: diff FNC1_principal.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
---------------------------------------------------
----------- Test of rotate ----------------------
---------------------------------------------------
>>> F8BT <<<
MPI processes: 1
MKL_NUM_THREADS:1
OMP_NUM_THREADS:1
command: ../src/molds < FNC1_rot120.in > temp.dat
command: diff FNC1_rot120.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
---------------------------------------------------
----------- Test of translate -------------------
---------------------------------------------------
>>> F8BT <<<
MPI processes: 1
MKL_NUM_THREADS:1
OMP_NUM_THREADS:1
command: ../src/molds < FNC1_translate.in > temp.dat
command: diff FNC1_translate.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
-------------------------------------------
---------- Test of CNDO2/HF ---------
-------------------------------------------
>>> CH4 <<<
MPI processes: 1
MKL_NUM_THREADS:1
OMP_NUM_THREADS:1
command: ../src/molds < ch4_cndo2.in > temp.dat
command: diff ch4_cndo2.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 1
MKL_NUM_THREADS:2
OMP_NUM_THREADS:2
command: ../src/molds < ch4_cndo2.in > temp.dat
command: diff ch4_cndo2.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 2
MKL_NUM_THREADS:4
OMP_NUM_THREADS:2
command: mpirun -np 2 ../src/molds ch4_cndo2.in > temp.dat
command: diff ch4_cndo2.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
>>> C2H6 <<<
MPI processes: 1
MKL_NUM_THREADS:1
OMP_NUM_THREADS:1
command: ../src/molds < c2h6_cndo2.in > temp.dat
command: diff c2h6_cndo2.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 1
MKL_NUM_THREADS:2
OMP_NUM_THREADS:2
command: ../src/molds < c2h6_cndo2.in > temp.dat
command: diff c2h6_cndo2.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 2
MKL_NUM_THREADS:4
OMP_NUM_THREADS:2
command: mpirun -np 2 ../src/molds c2h6_cndo2.in > temp.dat
command: diff c2h6_cndo2.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
>>> H2S <<<
MPI processes: 1
MKL_NUM_THREADS:1
OMP_NUM_THREADS:1
command: ../src/molds < h2s_cndo2.in > temp.dat
command: diff h2s_cndo2.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 1
MKL_NUM_THREADS:2
OMP_NUM_THREADS:2
command: ../src/molds < h2s_cndo2.in > temp.dat
command: diff h2s_cndo2.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 2
MKL_NUM_THREADS:4
OMP_NUM_THREADS:2
command: mpirun -np 2 ../src/molds h2s_cndo2.in > temp.dat
command: diff h2s_cndo2.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
-------------------------------------------
---------- Test of INDO/HF -----------
-------------------------------------------
>>> CH4 <<<
MPI processes: 1
MKL_NUM_THREADS:1
OMP_NUM_THREADS:1
command: ../src/molds < ch4_indo.in > temp.dat
command: diff ch4_indo.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 1
MKL_NUM_THREADS:2
OMP_NUM_THREADS:2
command: ../src/molds < ch4_indo.in > temp.dat
command: diff ch4_indo.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 2
MKL_NUM_THREADS:4
OMP_NUM_THREADS:2
command: mpirun -np 2 ../src/molds ch4_indo.in > temp.dat
command: diff ch4_indo.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
>>> C2H6 <<<
MPI processes: 1
MKL_NUM_THREADS:1
OMP_NUM_THREADS:1
command: ../src/molds < c2h6_indo.in > temp.dat
command: diff c2h6_indo.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 1
MKL_NUM_THREADS:2
OMP_NUM_THREADS:2
command: ../src/molds < c2h6_indo.in > temp.dat
command: diff c2h6_indo.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 2
MKL_NUM_THREADS:4
OMP_NUM_THREADS:2
command: mpirun -np 2 ../src/molds c2h6_indo.in > temp.dat
command: diff c2h6_indo.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
---------------------------------------------------
---------- Test of ZINDO/CIS-singlet ---------
---------- Without Davidson for the CIS ---------
---------------------------------------------------
>>> CH4 <<<
MPI processes: 1
MKL_NUM_THREADS:1
OMP_NUM_THREADS:1
command: ../src/molds < ch4_zindos_directCIS_singlet.in > temp.dat
command: diff ch4_zindos_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 1
MKL_NUM_THREADS:2
OMP_NUM_THREADS:2
command: ../src/molds < ch4_zindos_directCIS_singlet.in > temp.dat
command: diff ch4_zindos_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 2
MKL_NUM_THREADS:4
OMP_NUM_THREADS:2
command: mpirun -np 2 ../src/molds ch4_zindos_directCIS_singlet.in > temp.dat
command: diff ch4_zindos_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
>>> C2H6 <<<
MPI processes: 1
MKL_NUM_THREADS:1
OMP_NUM_THREADS:1
command: ../src/molds < c2h6_zindos_directCIS_singlet.in > temp.dat
command: diff c2h6_zindos_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 1
MKL_NUM_THREADS:2
OMP_NUM_THREADS:2
command: ../src/molds < c2h6_zindos_directCIS_singlet.in > temp.dat
command: diff c2h6_zindos_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 2
MKL_NUM_THREADS:4
OMP_NUM_THREADS:2
command: mpirun -np 2 ../src/molds c2h6_zindos_directCIS_singlet.in > temp.dat
command: diff c2h6_zindos_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
>>> H2S <<<
MPI processes: 1
MKL_NUM_THREADS:1
OMP_NUM_THREADS:1
command: ../src/molds < h2s_zindos_directCIS_singlet.in > temp.dat
command: diff h2s_zindos_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 1
MKL_NUM_THREADS:2
OMP_NUM_THREADS:2
command: ../src/molds < h2s_zindos_directCIS_singlet.in > temp.dat
command: diff h2s_zindos_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 2
MKL_NUM_THREADS:4
OMP_NUM_THREADS:2
command: mpirun -np 2 ../src/molds h2s_zindos_directCIS_singlet.in > temp.dat
command: diff h2s_zindos_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
>>> H2O <<<
MPI processes: 1
MKL_NUM_THREADS:1
OMP_NUM_THREADS:1
command: ../src/molds < h2o_zindos_directCIS_singlet.in > temp.dat
command: diff h2o_zindos_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 1
MKL_NUM_THREADS:2
OMP_NUM_THREADS:2
command: ../src/molds < h2o_zindos_directCIS_singlet.in > temp.dat
command: diff h2o_zindos_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 2
MKL_NUM_THREADS:4
OMP_NUM_THREADS:2
command: mpirun -np 2 ../src/molds h2o_zindos_directCIS_singlet.in > temp.dat
command: diff h2o_zindos_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
>>> C4H4S(Thiophene) <<<
MPI processes: 1
MKL_NUM_THREADS:1
OMP_NUM_THREADS:1
command: ../src/molds < c4h4s_zindos_directCIS_singlet.in > temp.dat
command: diff c4h4s_zindos_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 1
MKL_NUM_THREADS:2
OMP_NUM_THREADS:2
command: ../src/molds < c4h4s_zindos_directCIS_singlet.in > temp.dat
command: diff c4h4s_zindos_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 2
MKL_NUM_THREADS:4
OMP_NUM_THREADS:2
command: mpirun -np 2 ../src/molds c4h4s_zindos_directCIS_singlet.in > temp.dat
command: diff c4h4s_zindos_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
------------------------------------------------
---------- Test of ZINDO/CIS-singlet ---------
---------- With Davidson for the CIS ---------
------------------------------------------------
>>> CH4 <<<
MPI processes: 1
MKL_NUM_THREADS:1
OMP_NUM_THREADS:1
command: ../src/molds < ch4_zindos_davidsonCIS_singlet.in > temp.dat
command: diff ch4_zindos_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 1
MKL_NUM_THREADS:2
OMP_NUM_THREADS:2
command: ../src/molds < ch4_zindos_davidsonCIS_singlet.in > temp.dat
command: diff ch4_zindos_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 2
MKL_NUM_THREADS:4
OMP_NUM_THREADS:2
command: mpirun -np 2 ../src/molds ch4_zindos_davidsonCIS_singlet.in > temp.dat
command: diff ch4_zindos_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
>>> C2H6 <<<
MPI processes: 1
MKL_NUM_THREADS:1
OMP_NUM_THREADS:1
command: ../src/molds < c2h6_zindos_davidsonCIS_singlet.in > temp.dat
command: diff c2h6_zindos_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 1
MKL_NUM_THREADS:2
OMP_NUM_THREADS:2
command: ../src/molds < c2h6_zindos_davidsonCIS_singlet.in > temp.dat
command: diff c2h6_zindos_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 2
MKL_NUM_THREADS:4
OMP_NUM_THREADS:2
command: mpirun -np 2 ../src/molds c2h6_zindos_davidsonCIS_singlet.in > temp.dat
command: diff c2h6_zindos_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
>>> H2S <<<
MPI processes: 1
MKL_NUM_THREADS:1
OMP_NUM_THREADS:1
command: ../src/molds < h2s_zindos_davidsonCIS_singlet.in > temp.dat
command: diff h2s_zindos_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 1
MKL_NUM_THREADS:2
OMP_NUM_THREADS:2
command: ../src/molds < h2s_zindos_davidsonCIS_singlet.in > temp.dat
command: diff h2s_zindos_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 2
MKL_NUM_THREADS:4
OMP_NUM_THREADS:2
command: mpirun -np 2 ../src/molds h2s_zindos_davidsonCIS_singlet.in > temp.dat
command: diff h2s_zindos_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
------------------------------------------------
---------- Test of ZINDO/HF-Force ------------
------------------------------------------------
>>> C2H6 <<<
MPI processes: 1
MKL_NUM_THREADS:1
OMP_NUM_THREADS:1
command: ../src/molds < c2h6_zindos_force.in > temp.dat
command: diff c2h6_zindos_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 1
MKL_NUM_THREADS:2
OMP_NUM_THREADS:2
command: ../src/molds < c2h6_zindos_force.in > temp.dat
command: diff c2h6_zindos_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 2
MKL_NUM_THREADS:4
OMP_NUM_THREADS:2
command: mpirun -np 2 ../src/molds c2h6_zindos_force.in > temp.dat
command: diff c2h6_zindos_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
---------------------------------------------------
---------- Test of ZINDO/CIS-singlet-force --------
---------- Without Davidson for the CIS --------
---------------------------------------------------
>>> C2H6 <<<
MPI processes: 1
MKL_NUM_THREADS:1
OMP_NUM_THREADS:1
command: ../src/molds < c2h6_zindos_directCIS_singlet_force.in > temp.dat
command: diff c2h6_zindos_directCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
< Total dipole moment: 32 1.920828e-01 -3.846657e-02 -6.746100e-03 1.960128e-01 4.882259e-01 -9.777228e-02 -1.714688e-02 4.982148e-01
> Total dipole moment: 32 1.920828e-01 -3.846657e-02 -6.746100e-03 1.960128e-01 4.882260e-01 -9.777228e-02 -1.714688e-02 4.982148e-01
MPI processes: 1
MKL_NUM_THREADS:2
OMP_NUM_THREADS:2
command: ../src/molds < c2h6_zindos_directCIS_singlet_force.in > temp.dat
command: diff c2h6_zindos_directCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
< Total dipole moment: 32 1.920828e-01 -3.846657e-02 -6.746100e-03 1.960128e-01 4.882259e-01 -9.777228e-02 -1.714688e-02 4.982148e-01
> Total dipole moment: 32 1.920828e-01 -3.846657e-02 -6.746100e-03 1.960128e-01 4.882260e-01 -9.777228e-02 -1.714688e-02 4.982148e-01
MPI processes: 2
MKL_NUM_THREADS:4
OMP_NUM_THREADS:2
command: mpirun -np 2 ../src/molds c2h6_zindos_directCIS_singlet_force.in > temp.dat
command: diff c2h6_zindos_directCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
< Total dipole moment: 32 1.920828e-01 -3.846657e-02 -6.746100e-03 1.960128e-01 4.882259e-01 -9.777228e-02 -1.714688e-02 4.982148e-01
> Total dipole moment: 32 1.920828e-01 -3.846657e-02 -6.746100e-03 1.960128e-01 4.882260e-01 -9.777228e-02 -1.714688e-02 4.982148e-01
-------------------------------------------
---------- Test of MNDO/HF ----------
-------------------------------------------
>>> CH4 <<<
MPI processes: 1
MKL_NUM_THREADS:1
OMP_NUM_THREADS:1
command: ../src/molds < ch4_mndo.in > temp.dat
command: diff ch4_mndo.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 1
MKL_NUM_THREADS:2
OMP_NUM_THREADS:2
command: ../src/molds < ch4_mndo.in > temp.dat
command: diff ch4_mndo.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 2
MKL_NUM_THREADS:4
OMP_NUM_THREADS:2
command: mpirun -np 2 ../src/molds ch4_mndo.in > temp.dat
command: diff ch4_mndo.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
>>> C2H6 <<<
MPI processes: 1
MKL_NUM_THREADS:1
OMP_NUM_THREADS:1
command: ../src/molds < c2h6_mndo.in > temp.dat
command: diff c2h6_mndo.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 1
MKL_NUM_THREADS:2
OMP_NUM_THREADS:2
command: ../src/molds < c2h6_mndo.in > temp.dat
command: diff c2h6_mndo.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 2
MKL_NUM_THREADS:4
OMP_NUM_THREADS:2
command: mpirun -np 2 ../src/molds c2h6_mndo.in > temp.dat
command: diff c2h6_mndo.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
---------------------------------------------------
---------- Test of MNDO/CIS-singlet ---------
---------- Without Davidson for the CIS ---------
---------------------------------------------------
>>> CH4 <<<
MPI processes: 1
MKL_NUM_THREADS:1
OMP_NUM_THREADS:1
command: ../src/molds < ch4_mndo_directCIS_singlet.in > temp.dat
command: diff ch4_mndo_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 1
MKL_NUM_THREADS:2
OMP_NUM_THREADS:2
command: ../src/molds < ch4_mndo_directCIS_singlet.in > temp.dat
command: diff ch4_mndo_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 2
MKL_NUM_THREADS:4
OMP_NUM_THREADS:2
command: mpirun -np 2 ../src/molds ch4_mndo_directCIS_singlet.in > temp.dat
command: diff ch4_mndo_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
>>> C2H6 <<<
MPI processes: 1
MKL_NUM_THREADS:1
OMP_NUM_THREADS:1
command: ../src/molds < c2h6_mndo_directCIS_singlet.in > temp.dat
command: diff c2h6_mndo_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 1
MKL_NUM_THREADS:2
OMP_NUM_THREADS:2
command: ../src/molds < c2h6_mndo_directCIS_singlet.in > temp.dat
command: diff c2h6_mndo_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 2
MKL_NUM_THREADS:4
OMP_NUM_THREADS:2
command: mpirun -np 2 ../src/molds c2h6_mndo_directCIS_singlet.in > temp.dat
command: diff c2h6_mndo_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
---------------------------------------------------
---------- Test of MNDO/CIS-singlet ---------
---------- With Davidson for the CIS ---------
---------------------------------------------------
>>> CH4 <<<
MPI processes: 1
MKL_NUM_THREADS:1
OMP_NUM_THREADS:1
command: ../src/molds < ch4_mndo_davidsonCIS_singlet.in > temp.dat
command: diff ch4_mndo_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 1
MKL_NUM_THREADS:2
OMP_NUM_THREADS:2
command: ../src/molds < ch4_mndo_davidsonCIS_singlet.in > temp.dat
command: diff ch4_mndo_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 2
MKL_NUM_THREADS:4
OMP_NUM_THREADS:2
command: mpirun -np 2 ../src/molds ch4_mndo_davidsonCIS_singlet.in > temp.dat
command: diff ch4_mndo_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
>>> C2H6 <<<
MPI processes: 1
MKL_NUM_THREADS:1
OMP_NUM_THREADS:1
command: ../src/molds < c2h6_mndo_davidsonCIS_singlet.in > temp.dat
command: diff c2h6_mndo_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 1
MKL_NUM_THREADS:2
OMP_NUM_THREADS:2
command: ../src/molds < c2h6_mndo_davidsonCIS_singlet.in > temp.dat
command: diff c2h6_mndo_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 2
MKL_NUM_THREADS:4
OMP_NUM_THREADS:2
command: mpirun -np 2 ../src/molds c2h6_mndo_davidsonCIS_singlet.in > temp.dat
command: diff c2h6_mndo_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
------------------------------------------------
---------- Test of MNDO/HF-Force ------------
------------------------------------------------
>>> C2H6 <<<
MPI processes: 1
MKL_NUM_THREADS:1
OMP_NUM_THREADS:1
command: ../src/molds < c2h6_mndo_force.in > temp.dat
command: diff c2h6_mndo_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
< Error: 4.810836e-09 1.309106e-07
> Error: 4.810861e-09 1.309112e-07
< Error: 7.500400e-09 2.040979e-07
> Error: 7.500379e-09 2.040973e-07
MPI processes: 1
MKL_NUM_THREADS:2
OMP_NUM_THREADS:2
command: ../src/molds < c2h6_mndo_force.in > temp.dat
command: diff c2h6_mndo_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
< Error: 4.810836e-09 1.309106e-07
> Error: 4.810861e-09 1.309112e-07
< Error: 7.500400e-09 2.040979e-07
> Error: 7.500379e-09 2.040973e-07
MPI processes: 2
MKL_NUM_THREADS:4
OMP_NUM_THREADS:2
command: mpirun -np 2 ../src/molds c2h6_mndo_force.in > temp.dat
command: diff c2h6_mndo_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
< Error: 4.810836e-09 1.309106e-07
> Error: 4.810861e-09 1.309112e-07
< Error: 7.500400e-09 2.040979e-07
> Error: 7.500379e-09 2.040973e-07
---------------------------------------------------
---------- Test of MNDO/CIS-singlet-force --------
---------- Without Davidson for the CIS --------
---------------------------------------------------
>>> C2H6 <<<
MPI processes: 1
MKL_NUM_THREADS:1
OMP_NUM_THREADS:1
command: ../src/molds < c2h6_mndo_directCIS_singlet_force.in > temp.dat
command: diff c2h6_mndo_directCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
< Error: 2.198940e-07 5.983667e-06
> Error: 2.198940e-07 5.983668e-06
< Error: 2.892434e-07 7.870777e-06
> Error: 2.892434e-07 7.870778e-06
MPI processes: 1
MKL_NUM_THREADS:2
OMP_NUM_THREADS:2
command: ../src/molds < c2h6_mndo_directCIS_singlet_force.in > temp.dat
command: diff c2h6_mndo_directCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
< Error: 2.198940e-07 5.983667e-06
> Error: 2.198940e-07 5.983668e-06
< Error: 2.892434e-07 7.870777e-06
> Error: 2.892434e-07 7.870778e-06
MPI processes: 2
MKL_NUM_THREADS:4
OMP_NUM_THREADS:2
command: mpirun -np 2 ../src/molds c2h6_mndo_directCIS_singlet_force.in > temp.dat
command: diff c2h6_mndo_directCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
< Error: 2.198940e-07 5.983667e-06
> Error: 2.198940e-07 5.983668e-06
< Error: 2.892434e-07 7.870777e-06
> Error: 2.892434e-07 7.870778e-06
---------------------------------------------------
---------- Test of MNDO/CIS-singlet-force --------
---------- With Davidson for the CIS --------
---------------------------------------------------
>>> C2H6 <<<
MPI processes: 1
MKL_NUM_THREADS:1
OMP_NUM_THREADS:1
command: ../src/molds < c2h6_mndo_davidsonCIS_singlet_force.in > temp.dat
command: diff c2h6_mndo_davidsonCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
< Error: 2.668212e-07 7.260631e-06
> Error: 2.668212e-07 7.260632e-06
< Error: 2.198960e-07 5.983723e-06
> Error: 2.198960e-07 5.983724e-06
< Error: 2.892472e-07 7.870879e-06
> Error: 2.892472e-07 7.870880e-06
MPI processes: 1
MKL_NUM_THREADS:2
OMP_NUM_THREADS:2
command: ../src/molds < c2h6_mndo_davidsonCIS_singlet_force.in > temp.dat
command: diff c2h6_mndo_davidsonCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
< Error: 2.668212e-07 7.260631e-06
> Error: 2.668212e-07 7.260632e-06
< Error: 2.198960e-07 5.983723e-06
> Error: 2.198960e-07 5.983724e-06
< Error: 2.892472e-07 7.870879e-06
> Error: 2.892472e-07 7.870880e-06
MPI processes: 2
MKL_NUM_THREADS:4
OMP_NUM_THREADS:2
command: mpirun -np 2 ../src/molds c2h6_mndo_davidsonCIS_singlet_force.in > temp.dat
command: diff c2h6_mndo_davidsonCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
< Error: 2.668212e-07 7.260631e-06
> Error: 2.668212e-07 7.260632e-06
< Error: 2.198960e-07 5.983723e-06
> Error: 2.198960e-07 5.983724e-06
< Error: 2.892472e-07 7.870879e-06
> Error: 2.892472e-07 7.870880e-06
-------------------------------------------
---------- Test of AM1/HF ------------
-------------------------------------------
>>> CH4 <<<
MPI processes: 1
MKL_NUM_THREADS:1
OMP_NUM_THREADS:1
command: ../src/molds < ch4_am1.in > temp.dat
command: diff ch4_am1.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 1
MKL_NUM_THREADS:2
OMP_NUM_THREADS:2
command: ../src/molds < ch4_am1.in > temp.dat
command: diff ch4_am1.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 2
MKL_NUM_THREADS:4
OMP_NUM_THREADS:2
command: mpirun -np 2 ../src/molds ch4_am1.in > temp.dat
command: diff ch4_am1.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
>>> C2H6 <<<
MPI processes: 1
MKL_NUM_THREADS:1
OMP_NUM_THREADS:1
command: ../src/molds < c2h6_am1.in > temp.dat
command: diff c2h6_am1.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 1
MKL_NUM_THREADS:2
OMP_NUM_THREADS:2
command: ../src/molds < c2h6_am1.in > temp.dat
command: diff c2h6_am1.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 2
MKL_NUM_THREADS:4
OMP_NUM_THREADS:2
command: mpirun -np 2 ../src/molds c2h6_am1.in > temp.dat
command: diff c2h6_am1.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
---------------------------------------------------
---------- Test of AM1/CIS-singlet ---------
---------- Without Davidson for the CIS ---------
---------------------------------------------------
>>> CH4 <<<
MPI processes: 1
MKL_NUM_THREADS:1
OMP_NUM_THREADS:1
command: ../src/molds < ch4_am1_directCIS_singlet.in > temp.dat
command: diff ch4_am1_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 1
MKL_NUM_THREADS:2
OMP_NUM_THREADS:2
command: ../src/molds < ch4_am1_directCIS_singlet.in > temp.dat
command: diff ch4_am1_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 2
MKL_NUM_THREADS:4
OMP_NUM_THREADS:2
command: mpirun -np 2 ../src/molds ch4_am1_directCIS_singlet.in > temp.dat
command: diff ch4_am1_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
>>> C2H6 <<<
MPI processes: 1
MKL_NUM_THREADS:1
OMP_NUM_THREADS:1
command: ../src/molds < c2h6_am1_directCIS_singlet.in > temp.dat
command: diff c2h6_am1_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
< Total dipole moment: 37 7.230934e-03 -5.931059e-02 -1.894117e-02 6.268014e-02 1.837921e-02 -1.507525e-01 -4.814367e-02 1.593171e-01
> Total dipole moment: 37 7.230935e-03 -5.931059e-02 -1.894117e-02 6.268014e-02 1.837921e-02 -1.507525e-01 -4.814367e-02 1.593171e-01
< Transition dipole moment: 0 -> 10 1.682476e-04 -6.885925e-02 3.482639e-03 6.894747e-02 4.276429e-04 -1.750228e-01 8.851987e-03 1.752470e-01
> Transition dipole moment: 0 -> 10 1.682477e-04 -6.885925e-02 3.482639e-03 6.894747e-02 4.276430e-04 -1.750228e-01 8.851987e-03 1.752470e-01
< Transition dipole moment: 0 -> 21 4.088706e-03 4.601403e-03 3.226534e-04 6.163971e-03 1.039246e-02 1.169560e-02 8.201032e-04 1.566725e-02
> Transition dipole moment: 0 -> 21 4.088706e-03 4.601403e-03 3.226534e-04 6.163970e-03 1.039246e-02 1.169560e-02 8.201032e-04 1.566725e-02
MPI processes: 1
MKL_NUM_THREADS:2
OMP_NUM_THREADS:2
command: ../src/molds < c2h6_am1_directCIS_singlet.in > temp.dat
command: diff c2h6_am1_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
< Total dipole moment: 37 7.230934e-03 -5.931059e-02 -1.894117e-02 6.268014e-02 1.837921e-02 -1.507525e-01 -4.814367e-02 1.593171e-01
> Total dipole moment: 37 7.230935e-03 -5.931059e-02 -1.894117e-02 6.268014e-02 1.837921e-02 -1.507525e-01 -4.814367e-02 1.593171e-01
< Transition dipole moment: 0 -> 10 1.682476e-04 -6.885925e-02 3.482639e-03 6.894747e-02 4.276429e-04 -1.750228e-01 8.851987e-03 1.752470e-01
> Transition dipole moment: 0 -> 10 1.682477e-04 -6.885925e-02 3.482639e-03 6.894747e-02 4.276430e-04 -1.750228e-01 8.851987e-03 1.752470e-01
< Transition dipole moment: 0 -> 21 4.088706e-03 4.601403e-03 3.226534e-04 6.163971e-03 1.039246e-02 1.169560e-02 8.201032e-04 1.566725e-02
> Transition dipole moment: 0 -> 21 4.088706e-03 4.601403e-03 3.226534e-04 6.163970e-03 1.039246e-02 1.169560e-02 8.201032e-04 1.566725e-02
MPI processes: 2
MKL_NUM_THREADS:4
OMP_NUM_THREADS:2
command: mpirun -np 2 ../src/molds c2h6_am1_directCIS_singlet.in > temp.dat
command: diff c2h6_am1_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
< Total dipole moment: 37 7.230934e-03 -5.931059e-02 -1.894117e-02 6.268014e-02 1.837921e-02 -1.507525e-01 -4.814367e-02 1.593171e-01
> Total dipole moment: 37 7.230935e-03 -5.931059e-02 -1.894117e-02 6.268014e-02 1.837921e-02 -1.507525e-01 -4.814367e-02 1.593171e-01
< Transition dipole moment: 0 -> 10 1.682476e-04 -6.885925e-02 3.482639e-03 6.894747e-02 4.276429e-04 -1.750228e-01 8.851987e-03 1.752470e-01
> Transition dipole moment: 0 -> 10 1.682477e-04 -6.885925e-02 3.482639e-03 6.894747e-02 4.276430e-04 -1.750228e-01 8.851987e-03 1.752470e-01
< Transition dipole moment: 0 -> 21 4.088706e-03 4.601403e-03 3.226534e-04 6.163971e-03 1.039246e-02 1.169560e-02 8.201032e-04 1.566725e-02
> Transition dipole moment: 0 -> 21 4.088706e-03 4.601403e-03 3.226534e-04 6.163970e-03 1.039246e-02 1.169560e-02 8.201032e-04 1.566725e-02
---------------------------------------------------
---------- Test of AM1/CIS-singlet ---------
---------- With Davidson for the CIS ---------
---------------------------------------------------
>>> CH4 <<<
MPI processes: 1
MKL_NUM_THREADS:1
OMP_NUM_THREADS:1
command: ../src/molds < ch4_am1_davidsonCIS_singlet.in > temp.dat
command: diff ch4_am1_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 1
MKL_NUM_THREADS:2
OMP_NUM_THREADS:2
command: ../src/molds < ch4_am1_davidsonCIS_singlet.in > temp.dat
command: diff ch4_am1_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 2
MKL_NUM_THREADS:4
OMP_NUM_THREADS:2
command: mpirun -np 2 ../src/molds ch4_am1_davidsonCIS_singlet.in > temp.dat
command: diff ch4_am1_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
>>> C2H6 <<<
MPI processes: 1
MKL_NUM_THREADS:1
OMP_NUM_THREADS:1
command: ../src/molds < c2h6_am1_davidsonCIS_singlet.in > temp.dat
command: diff c2h6_am1_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 1
MKL_NUM_THREADS:2
OMP_NUM_THREADS:2
command: ../src/molds < c2h6_am1_davidsonCIS_singlet.in > temp.dat
command: diff c2h6_am1_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 2
MKL_NUM_THREADS:4
OMP_NUM_THREADS:2
command: mpirun -np 2 ../src/molds c2h6_am1_davidsonCIS_singlet.in > temp.dat
command: diff c2h6_am1_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
------------------------------------------------
---------- Test of AM1/HF-Force ------------
------------------------------------------------
>>> C2H6 <<<
MPI processes: 1
MKL_NUM_THREADS:1
OMP_NUM_THREADS:1
command: ../src/molds < c2h6_am1_force.in > temp.dat
command: diff c2h6_am1_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
< Error: 3.502461e-10 9.530756e-09
> Error: 3.499263e-10 9.522056e-09
< Error: 1.411196e-09 3.840092e-08
> Error: 1.409402e-09 3.835210e-08
< Error: 3.134435e-09 8.529300e-08
> Error: 3.128914e-09 8.514276e-08
< Error: 5.520974e-09 1.502345e-07
> Error: 5.521120e-09 1.502385e-07
< Error: 8.608080e-09 2.342396e-07
> Error: 8.609749e-09 2.342851e-07
MPI processes: 1
MKL_NUM_THREADS:2
OMP_NUM_THREADS:2
command: ../src/molds < c2h6_am1_force.in > temp.dat
command: diff c2h6_am1_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
< Error: 3.502461e-10 9.530756e-09
> Error: 3.499263e-10 9.522056e-09
< Error: 1.411196e-09 3.840092e-08
> Error: 1.409402e-09 3.835210e-08
< Error: 3.134435e-09 8.529300e-08
> Error: 3.128914e-09 8.514276e-08
< Error: 5.520974e-09 1.502345e-07
> Error: 5.521120e-09 1.502385e-07
< Error: 8.608080e-09 2.342396e-07
> Error: 8.609749e-09 2.342851e-07
MPI processes: 2
MKL_NUM_THREADS:4
OMP_NUM_THREADS:2
command: mpirun -np 2 ../src/molds c2h6_am1_force.in > temp.dat
command: diff c2h6_am1_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
< Error: 3.502461e-10 9.530756e-09
> Error: 3.499263e-10 9.522056e-09
< Error: 1.411196e-09 3.840092e-08
> Error: 1.409402e-09 3.835210e-08
< Error: 3.134435e-09 8.529300e-08
> Error: 3.128914e-09 8.514276e-08
< Error: 5.520974e-09 1.502345e-07
> Error: 5.521120e-09 1.502385e-07
< Error: 8.608080e-09 2.342396e-07
> Error: 8.609749e-09 2.342851e-07
---------------------------------------------------
---------- Test of AM1/CIS-singlet-force --------
---------- Without Davidson for the CIS --------
---------------------------------------------------
>>> C2H6 <<<
MPI processes: 1
MKL_NUM_THREADS:1
OMP_NUM_THREADS:1
command: ../src/molds < c2h6_am1_directCIS_singlet_force.in > temp.dat
command: diff c2h6_am1_directCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
< Total dipole moment: 37 7.230934e-03 -5.931059e-02 -1.894117e-02 6.268014e-02 1.837921e-02 -1.507525e-01 -4.814367e-02 1.593171e-01
> Total dipole moment: 37 7.230935e-03 -5.931059e-02 -1.894117e-02 6.268014e-02 1.837921e-02 -1.507525e-01 -4.814367e-02 1.593171e-01
< Transition dipole moment: 0 -> 10 1.682476e-04 -6.885925e-02 3.482639e-03 6.894747e-02 4.276429e-04 -1.750228e-01 8.851987e-03 1.752470e-01
> Transition dipole moment: 0 -> 10 1.682477e-04 -6.885925e-02 3.482639e-03 6.894747e-02 4.276430e-04 -1.750228e-01 8.851987e-03 1.752470e-01
< Transition dipole moment: 0 -> 21 4.088706e-03 4.601403e-03 3.226534e-04 6.163971e-03 1.039246e-02 1.169560e-02 8.201032e-04 1.566725e-02
> Transition dipole moment: 0 -> 21 4.088706e-03 4.601403e-03 3.226534e-04 6.163970e-03 1.039246e-02 1.169560e-02 8.201032e-04 1.566725e-02
< Total dipole moment: 11 -3.904680e-02 -5.424504e-02 -3.885999e-05 6.683695e-02 -9.924708e-02 -1.378772e-01 -9.877227e-05 1.698826e-01
> Total dipole moment: 11 -3.904680e-02 -5.424504e-02 -3.886000e-05 6.683695e-02 -9.924708e-02 -1.378772e-01 -9.877228e-05 1.698826e-01
< Total dipole moment: 15 9.145896e-03 -1.349435e-02 -1.420982e-02 2.162554e-02 2.324655e-02 -3.429923e-02 -3.611777e-02 5.496665e-02
> Total dipole moment: 15 9.145895e-03 -1.349435e-02 -1.420982e-02 2.162554e-02 2.324655e-02 -3.429923e-02 -3.611777e-02 5.496665e-02
< Transition dipole moment: 0 -> 10 1.792338e-04 -6.882499e-02 3.475501e-03 6.891292e-02 4.555670e-04 -1.749357e-01 8.833845e-03 1.751592e-01
> Transition dipole moment: 0 -> 10 1.792338e-04 -6.882499e-02 3.475501e-03 6.891292e-02 4.555669e-04 -1.749357e-01 8.833845e-03 1.751592e-01
< Error: 2.983714e-07 8.119164e-06
> Error: 2.983667e-07 8.119036e-06
< Total dipole moment: 11 -3.900869e-02 -5.422243e-02 -2.541452e-05 6.679634e-02 -9.915021e-02 -1.378197e-01 -6.459729e-05 1.697794e-01
> Total dipole moment: 11 -3.900869e-02 -5.422243e-02 -2.541453e-05 6.679634e-02 -9.915021e-02 -1.378197e-01 -6.459729e-05 1.697794e-01
< Electronic dipole moment: 2 -4.625435e-03 -7.342399e-02 6.681687e-02 9.938295e-02 -1.175669e-02 -1.866252e-01 1.698316e-01 2.526063e-01
> Electronic dipole moment: 2 -4.625435e-03 -7.342399e-02 6.681687e-02 9.938295e-02 -1.175668e-02 -1.866252e-01 1.698316e-01 2.526063e-01
< Error: 2.946238e-07 8.017187e-06
> Error: 2.946195e-07 8.017069e-06
< Total dipole moment: 11 -3.894514e-02 -5.418335e-02 -1.204092e-06 6.672750e-02 -9.898869e-02 -1.377204e-01 -3.060497e-06 1.696044e-01
> Total dipole moment: 11 -3.894514e-02 -5.418335e-02 -1.204087e-06 6.672750e-02 -9.898869e-02 -1.377204e-01 -3.060485e-06 1.696044e-01
< Electronic dipole moment: 8 7.464424e-04 -3.185396e-02 2.409892e-02 3.994984e-02 1.897268e-03 -8.096470e-02 6.125335e-02 1.015424e-01
> Electronic dipole moment: 8 7.464425e-04 -3.185396e-02 2.409892e-02 3.994984e-02 1.897268e-03 -8.096470e-02 6.125335e-02 1.015424e-01
< Electronic dipole moment: 39 6.082889e-03 -7.311324e-02 -1.289258e-01 1.483388e-01 1.546117e-02 -1.858354e-01 -3.276968e-01 3.770398e-01
> Electronic dipole moment: 39 6.082890e-03 -7.311324e-02 -1.289258e-01 1.483388e-01 1.546117e-02 -1.858354e-01 -3.276968e-01 3.770398e-01
< Error: 2.292038e-07 6.237002e-06
> Error: 2.292059e-07 6.237061e-06
< Total dipole moment: 8 -2.667899e-02 -4.279994e-02 9.756199e-03 5.136912e-02 -6.781123e-02 -1.087866e-01 2.479779e-02 1.305673e-01
> Total dipole moment: 8 -2.667899e-02 -4.279994e-02 9.756198e-03 5.136912e-02 -6.781123e-02 -1.087866e-01 2.479779e-02 1.305673e-01
< Total dipole moment: 11 -3.885569e-02 -5.412821e-02 3.266345e-05 6.663054e-02 -9.876134e-02 -1.375802e-01 8.302223e-05 1.693580e-01
> Total dipole moment: 11 -3.885569e-02 -5.412821e-02 3.266345e-05 6.663054e-02 -9.876134e-02 -1.375802e-01 8.302224e-05 1.693580e-01
< Total dipole moment: 35 3.930855e-05 1.932643e-02 -1.337968e-02 2.350592e-02 9.991238e-05 4.912290e-02 -3.400776e-02 5.974610e-02
> Total dipole moment: 35 3.930855e-05 1.932643e-02 -1.337968e-02 2.350592e-02 9.991239e-05 4.912290e-02 -3.400776e-02 5.974610e-02
< Total dipole moment: 38 5.612139e-03 -6.622264e-02 1.271950e-02 6.766624e-02 1.426464e-02 -1.683212e-01 3.232976e-02 1.719905e-01
> Total dipole moment: 38 5.612140e-03 -6.622264e-02 1.271950e-02 6.766624e-02 1.426464e-02 -1.683212e-01 3.232976e-02 1.719905e-01
< Electronic dipole moment: 8 9.563215e-04 -3.156521e-02 2.388905e-02 3.959752e-02 2.430727e-03 -8.023078e-02 6.071992e-02 1.006469e-01
> Electronic dipole moment: 8 9.563216e-04 -3.156521e-02 2.388905e-02 3.959752e-02 2.430727e-03 -8.023078e-02 6.071992e-02 1.006469e-01
< Electronic dipole moment: 40 7.274627e-02 -1.352217e-03 5.171022e-02 8.926250e-02 1.849026e-01 -3.436994e-03 1.314343e-01 2.268827e-01
> Electronic dipole moment: 40 7.274627e-02 -1.352217e-03 5.171022e-02 8.926250e-02 1.849026e-01 -3.436995e-03 1.314343e-01 2.268827e-01
< Error: 3.309167e-07 9.004774e-06
> Error: 3.309193e-07 9.004843e-06
< Total dipole moment: 11 -3.874041e-02 -5.405658e-02 7.616670e-05 6.650518e-02 -9.846833e-02 -1.373981e-01 1.935965e-04 1.690393e-01
> Total dipole moment: 11 -3.874041e-02 -5.405658e-02 7.616669e-05 6.650518e-02 -9.846833e-02 -1.373981e-01 1.935965e-04 1.690393e-01
< Total dipole moment: 15 9.192438e-03 -1.339465e-02 -1.425085e-02 2.161028e-02 2.336485e-02 -3.404581e-02 -3.622205e-02 5.492787e-02
> Total dipole moment: 15 9.192437e-03 -1.339465e-02 -1.425085e-02 2.161028e-02 2.336485e-02 -3.404581e-02 -3.622205e-02 5.492787e-02
< Electronic dipole moment: 15 3.679874e-02 -2.216547e-03 -1.244890e-04 3.686564e-02 9.353308e-02 -5.633901e-03 -3.164196e-04 9.370314e-02
> Electronic dipole moment: 15 3.679874e-02 -2.216547e-03 -1.244890e-04 3.686564e-02 9.353308e-02 -5.633901e-03 -3.164195e-04 9.370314e-02
< Transition dipole moment: 0 -> 9 1.446844e+00 3.087216e-01 -4.530419e-02 1.480108e+00 3.677512e+00 7.846923e-01 -1.151518e-01 3.762060e+00
< Transition dipole moment: 0 -> 10 3.445146e-04 -6.789711e-02 3.303013e-03 6.797828e-02 8.756690e-04 -1.725773e-01 8.395424e-03 1.727836e-01
> Transition dipole moment: 0 -> 9 1.446844e+00 3.087217e-01 -4.530419e-02 1.480108e+00 3.677512e+00 7.846923e-01 -1.151518e-01 3.762060e+00
> Transition dipole moment: 0 -> 10 3.445146e-04 -6.789711e-02 3.303013e-03 6.797828e-02 8.756689e-04 -1.725773e-01 8.395424e-03 1.727836e-01
< Error: 3.183561e-07 8.662979e-06
> Error: 3.183522e-07 8.662875e-06
MPI processes: 1
MKL_NUM_THREADS:2
OMP_NUM_THREADS:2
command: ../src/molds < c2h6_am1_directCIS_singlet_force.in > temp.dat
command: diff c2h6_am1_directCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
< Total dipole moment: 37 7.230934e-03 -5.931059e-02 -1.894117e-02 6.268014e-02 1.837921e-02 -1.507525e-01 -4.814367e-02 1.593171e-01
> Total dipole moment: 37 7.230935e-03 -5.931059e-02 -1.894117e-02 6.268014e-02 1.837921e-02 -1.507525e-01 -4.814367e-02 1.593171e-01
< Transition dipole moment: 0 -> 10 1.682476e-04 -6.885925e-02 3.482639e-03 6.894747e-02 4.276429e-04 -1.750228e-01 8.851987e-03 1.752470e-01
> Transition dipole moment: 0 -> 10 1.682477e-04 -6.885925e-02 3.482639e-03 6.894747e-02 4.276430e-04 -1.750228e-01 8.851987e-03 1.752470e-01
< Transition dipole moment: 0 -> 21 4.088706e-03 4.601403e-03 3.226534e-04 6.163971e-03 1.039246e-02 1.169560e-02 8.201032e-04 1.566725e-02
> Transition dipole moment: 0 -> 21 4.088706e-03 4.601403e-03 3.226534e-04 6.163970e-03 1.039246e-02 1.169560e-02 8.201032e-04 1.566725e-02
< Total dipole moment: 11 -3.904680e-02 -5.424504e-02 -3.885999e-05 6.683695e-02 -9.924708e-02 -1.378772e-01 -9.877227e-05 1.698826e-01
> Total dipole moment: 11 -3.904680e-02 -5.424504e-02 -3.886000e-05 6.683695e-02 -9.924708e-02 -1.378772e-01 -9.877228e-05 1.698826e-01
< Total dipole moment: 15 9.145896e-03 -1.349435e-02 -1.420982e-02 2.162554e-02 2.324655e-02 -3.429923e-02 -3.611777e-02 5.496665e-02
> Total dipole moment: 15 9.145895e-03 -1.349435e-02 -1.420982e-02 2.162554e-02 2.324655e-02 -3.429923e-02 -3.611777e-02 5.496665e-02
< Transition dipole moment: 0 -> 10 1.792338e-04 -6.882499e-02 3.475501e-03 6.891292e-02 4.555670e-04 -1.749357e-01 8.833845e-03 1.751592e-01
> Transition dipole moment: 0 -> 10 1.792338e-04 -6.882499e-02 3.475501e-03 6.891292e-02 4.555669e-04 -1.749357e-01 8.833845e-03 1.751592e-01
< Error: 2.983714e-07 8.119164e-06
> Error: 2.983667e-07 8.119036e-06
< Total dipole moment: 11 -3.900869e-02 -5.422243e-02 -2.541452e-05 6.679634e-02 -9.915021e-02 -1.378197e-01 -6.459729e-05 1.697794e-01
> Total dipole moment: 11 -3.900869e-02 -5.422243e-02 -2.541453e-05 6.679634e-02 -9.915021e-02 -1.378197e-01 -6.459729e-05 1.697794e-01
< Electronic dipole moment: 2 -4.625435e-03 -7.342399e-02 6.681687e-02 9.938295e-02 -1.175669e-02 -1.866252e-01 1.698316e-01 2.526063e-01
> Electronic dipole moment: 2 -4.625435e-03 -7.342399e-02 6.681687e-02 9.938295e-02 -1.175668e-02 -1.866252e-01 1.698316e-01 2.526063e-01
< Error: 2.946238e-07 8.017187e-06
> Error: 2.946195e-07 8.017069e-06
< Total dipole moment: 11 -3.894514e-02 -5.418335e-02 -1.204092e-06 6.672750e-02 -9.898869e-02 -1.377204e-01 -3.060497e-06 1.696044e-01
> Total dipole moment: 11 -3.894514e-02 -5.418335e-02 -1.204087e-06 6.672750e-02 -9.898869e-02 -1.377204e-01 -3.060485e-06 1.696044e-01
< Electronic dipole moment: 8 7.464424e-04 -3.185396e-02 2.409892e-02 3.994984e-02 1.897268e-03 -8.096470e-02 6.125335e-02 1.015424e-01
> Electronic dipole moment: 8 7.464425e-04 -3.185396e-02 2.409892e-02 3.994984e-02 1.897268e-03 -8.096470e-02 6.125335e-02 1.015424e-01
< Electronic dipole moment: 39 6.082889e-03 -7.311324e-02 -1.289258e-01 1.483388e-01 1.546117e-02 -1.858354e-01 -3.276968e-01 3.770398e-01
> Electronic dipole moment: 39 6.082890e-03 -7.311324e-02 -1.289258e-01 1.483388e-01 1.546117e-02 -1.858354e-01 -3.276968e-01 3.770398e-01
< Error: 2.292038e-07 6.237002e-06
> Error: 2.292059e-07 6.237061e-06
< Total dipole moment: 8 -2.667899e-02 -4.279994e-02 9.756199e-03 5.136912e-02 -6.781123e-02 -1.087866e-01 2.479779e-02 1.305673e-01
> Total dipole moment: 8 -2.667899e-02 -4.279994e-02 9.756198e-03 5.136912e-02 -6.781123e-02 -1.087866e-01 2.479779e-02 1.305673e-01
< Total dipole moment: 11 -3.885569e-02 -5.412821e-02 3.266345e-05 6.663054e-02 -9.876134e-02 -1.375802e-01 8.302223e-05 1.693580e-01
> Total dipole moment: 11 -3.885569e-02 -5.412821e-02 3.266345e-05 6.663054e-02 -9.876134e-02 -1.375802e-01 8.302224e-05 1.693580e-01
< Total dipole moment: 35 3.930855e-05 1.932643e-02 -1.337968e-02 2.350592e-02 9.991238e-05 4.912290e-02 -3.400776e-02 5.974610e-02
> Total dipole moment: 35 3.930855e-05 1.932643e-02 -1.337968e-02 2.350592e-02 9.991239e-05 4.912290e-02 -3.400776e-02 5.974610e-02
< Total dipole moment: 38 5.612139e-03 -6.622264e-02 1.271950e-02 6.766624e-02 1.426464e-02 -1.683212e-01 3.232976e-02 1.719905e-01
> Total dipole moment: 38 5.612140e-03 -6.622264e-02 1.271950e-02 6.766624e-02 1.426464e-02 -1.683212e-01 3.232976e-02 1.719905e-01
< Electronic dipole moment: 8 9.563215e-04 -3.156521e-02 2.388905e-02 3.959752e-02 2.430727e-03 -8.023078e-02 6.071992e-02 1.006469e-01
> Electronic dipole moment: 8 9.563216e-04 -3.156521e-02 2.388905e-02 3.959752e-02 2.430727e-03 -8.023078e-02 6.071992e-02 1.006469e-01
< Electronic dipole moment: 40 7.274627e-02 -1.352217e-03 5.171022e-02 8.926250e-02 1.849026e-01 -3.436994e-03 1.314343e-01 2.268827e-01
> Electronic dipole moment: 40 7.274627e-02 -1.352217e-03 5.171022e-02 8.926250e-02 1.849026e-01 -3.436995e-03 1.314343e-01 2.268827e-01
< Error: 3.309167e-07 9.004774e-06
> Error: 3.309193e-07 9.004843e-06
< Total dipole moment: 11 -3.874041e-02 -5.405658e-02 7.616670e-05 6.650518e-02 -9.846833e-02 -1.373981e-01 1.935965e-04 1.690393e-01
> Total dipole moment: 11 -3.874041e-02 -5.405658e-02 7.616669e-05 6.650518e-02 -9.846833e-02 -1.373981e-01 1.935965e-04 1.690393e-01
< Total dipole moment: 15 9.192438e-03 -1.339465e-02 -1.425085e-02 2.161028e-02 2.336485e-02 -3.404581e-02 -3.622205e-02 5.492787e-02
> Total dipole moment: 15 9.192437e-03 -1.339465e-02 -1.425085e-02 2.161028e-02 2.336485e-02 -3.404581e-02 -3.622205e-02 5.492787e-02
< Electronic dipole moment: 15 3.679874e-02 -2.216547e-03 -1.244890e-04 3.686564e-02 9.353308e-02 -5.633901e-03 -3.164196e-04 9.370314e-02
> Electronic dipole moment: 15 3.679874e-02 -2.216547e-03 -1.244890e-04 3.686564e-02 9.353308e-02 -5.633901e-03 -3.164195e-04 9.370314e-02
< Transition dipole moment: 0 -> 9 1.446844e+00 3.087216e-01 -4.530419e-02 1.480108e+00 3.677512e+00 7.846923e-01 -1.151518e-01 3.762060e+00
< Transition dipole moment: 0 -> 10 3.445146e-04 -6.789711e-02 3.303013e-03 6.797828e-02 8.756690e-04 -1.725773e-01 8.395424e-03 1.727836e-01
> Transition dipole moment: 0 -> 9 1.446844e+00 3.087217e-01 -4.530419e-02 1.480108e+00 3.677512e+00 7.846923e-01 -1.151518e-01 3.762060e+00
> Transition dipole moment: 0 -> 10 3.445146e-04 -6.789711e-02 3.303013e-03 6.797828e-02 8.756689e-04 -1.725773e-01 8.395424e-03 1.727836e-01
< Error: 3.183561e-07 8.662979e-06
> Error: 3.183522e-07 8.662875e-06
MPI processes: 2
MKL_NUM_THREADS:4
OMP_NUM_THREADS:2
command: mpirun -np 2 ../src/molds c2h6_am1_directCIS_singlet_force.in > temp.dat
command: diff c2h6_am1_directCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
< Total dipole moment: 37 7.230934e-03 -5.931059e-02 -1.894117e-02 6.268014e-02 1.837921e-02 -1.507525e-01 -4.814367e-02 1.593171e-01
> Total dipole moment: 37 7.230935e-03 -5.931059e-02 -1.894117e-02 6.268014e-02 1.837921e-02 -1.507525e-01 -4.814367e-02 1.593171e-01
< Transition dipole moment: 0 -> 10 1.682476e-04 -6.885925e-02 3.482639e-03 6.894747e-02 4.276429e-04 -1.750228e-01 8.851987e-03 1.752470e-01
> Transition dipole moment: 0 -> 10 1.682477e-04 -6.885925e-02 3.482639e-03 6.894747e-02 4.276430e-04 -1.750228e-01 8.851987e-03 1.752470e-01
< Transition dipole moment: 0 -> 21 4.088706e-03 4.601403e-03 3.226534e-04 6.163971e-03 1.039246e-02 1.169560e-02 8.201032e-04 1.566725e-02
> Transition dipole moment: 0 -> 21 4.088706e-03 4.601403e-03 3.226534e-04 6.163970e-03 1.039246e-02 1.169560e-02 8.201032e-04 1.566725e-02
< Total dipole moment: 11 -3.904680e-02 -5.424504e-02 -3.885999e-05 6.683695e-02 -9.924708e-02 -1.378772e-01 -9.877227e-05 1.698826e-01
> Total dipole moment: 11 -3.904680e-02 -5.424504e-02 -3.886000e-05 6.683695e-02 -9.924708e-02 -1.378772e-01 -9.877228e-05 1.698826e-01
< Total dipole moment: 15 9.145896e-03 -1.349435e-02 -1.420982e-02 2.162554e-02 2.324655e-02 -3.429923e-02 -3.611777e-02 5.496665e-02
> Total dipole moment: 15 9.145895e-03 -1.349435e-02 -1.420982e-02 2.162554e-02 2.324655e-02 -3.429923e-02 -3.611777e-02 5.496665e-02
< Transition dipole moment: 0 -> 10 1.792338e-04 -6.882499e-02 3.475501e-03 6.891292e-02 4.555670e-04 -1.749357e-01 8.833845e-03 1.751592e-01
> Transition dipole moment: 0 -> 10 1.792338e-04 -6.882499e-02 3.475501e-03 6.891292e-02 4.555669e-04 -1.749357e-01 8.833845e-03 1.751592e-01
< Error: 2.983714e-07 8.119164e-06
> Error: 2.983667e-07 8.119036e-06
< Total dipole moment: 11 -3.900869e-02 -5.422243e-02 -2.541452e-05 6.679634e-02 -9.915021e-02 -1.378197e-01 -6.459729e-05 1.697794e-01
> Total dipole moment: 11 -3.900869e-02 -5.422243e-02 -2.541453e-05 6.679634e-02 -9.915021e-02 -1.378197e-01 -6.459729e-05 1.697794e-01
< Electronic dipole moment: 2 -4.625435e-03 -7.342399e-02 6.681687e-02 9.938295e-02 -1.175669e-02 -1.866252e-01 1.698316e-01 2.526063e-01
> Electronic dipole moment: 2 -4.625435e-03 -7.342399e-02 6.681687e-02 9.938295e-02 -1.175668e-02 -1.866252e-01 1.698316e-01 2.526063e-01
< Error: 2.946238e-07 8.017187e-06
> Error: 2.946195e-07 8.017069e-06
< Total dipole moment: 11 -3.894514e-02 -5.418335e-02 -1.204092e-06 6.672750e-02 -9.898869e-02 -1.377204e-01 -3.060497e-06 1.696044e-01
> Total dipole moment: 11 -3.894514e-02 -5.418335e-02 -1.204087e-06 6.672750e-02 -9.898869e-02 -1.377204e-01 -3.060485e-06 1.696044e-01
< Electronic dipole moment: 8 7.464424e-04 -3.185396e-02 2.409892e-02 3.994984e-02 1.897268e-03 -8.096470e-02 6.125335e-02 1.015424e-01
> Electronic dipole moment: 8 7.464425e-04 -3.185396e-02 2.409892e-02 3.994984e-02 1.897268e-03 -8.096470e-02 6.125335e-02 1.015424e-01
< Electronic dipole moment: 39 6.082889e-03 -7.311324e-02 -1.289258e-01 1.483388e-01 1.546117e-02 -1.858354e-01 -3.276968e-01 3.770398e-01
> Electronic dipole moment: 39 6.082890e-03 -7.311324e-02 -1.289258e-01 1.483388e-01 1.546117e-02 -1.858354e-01 -3.276968e-01 3.770398e-01
< Error: 2.292038e-07 6.237002e-06
> Error: 2.292059e-07 6.237061e-06
< Total dipole moment: 8 -2.667899e-02 -4.279994e-02 9.756199e-03 5.136912e-02 -6.781123e-02 -1.087866e-01 2.479779e-02 1.305673e-01
> Total dipole moment: 8 -2.667899e-02 -4.279994e-02 9.756198e-03 5.136912e-02 -6.781123e-02 -1.087866e-01 2.479779e-02 1.305673e-01
< Total dipole moment: 11 -3.885569e-02 -5.412821e-02 3.266345e-05 6.663054e-02 -9.876134e-02 -1.375802e-01 8.302223e-05 1.693580e-01
> Total dipole moment: 11 -3.885569e-02 -5.412821e-02 3.266345e-05 6.663054e-02 -9.876134e-02 -1.375802e-01 8.302224e-05 1.693580e-01
< Total dipole moment: 35 3.930855e-05 1.932643e-02 -1.337968e-02 2.350592e-02 9.991238e-05 4.912290e-02 -3.400776e-02 5.974610e-02
> Total dipole moment: 35 3.930855e-05 1.932643e-02 -1.337968e-02 2.350592e-02 9.991239e-05 4.912290e-02 -3.400776e-02 5.974610e-02
< Total dipole moment: 38 5.612139e-03 -6.622264e-02 1.271950e-02 6.766624e-02 1.426464e-02 -1.683212e-01 3.232976e-02 1.719905e-01
> Total dipole moment: 38 5.612140e-03 -6.622264e-02 1.271950e-02 6.766624e-02 1.426464e-02 -1.683212e-01 3.232976e-02 1.719905e-01
< Electronic dipole moment: 8 9.563215e-04 -3.156521e-02 2.388905e-02 3.959752e-02 2.430727e-03 -8.023078e-02 6.071992e-02 1.006469e-01
> Electronic dipole moment: 8 9.563216e-04 -3.156521e-02 2.388905e-02 3.959752e-02 2.430727e-03 -8.023078e-02 6.071992e-02 1.006469e-01
< Electronic dipole moment: 40 7.274627e-02 -1.352217e-03 5.171022e-02 8.926250e-02 1.849026e-01 -3.436994e-03 1.314343e-01 2.268827e-01
> Electronic dipole moment: 40 7.274627e-02 -1.352217e-03 5.171022e-02 8.926250e-02 1.849026e-01 -3.436995e-03 1.314343e-01 2.268827e-01
< Error: 3.309167e-07 9.004774e-06
> Error: 3.309193e-07 9.004843e-06
< Total dipole moment: 11 -3.874041e-02 -5.405658e-02 7.616670e-05 6.650518e-02 -9.846833e-02 -1.373981e-01 1.935965e-04 1.690393e-01
> Total dipole moment: 11 -3.874041e-02 -5.405658e-02 7.616669e-05 6.650518e-02 -9.846833e-02 -1.373981e-01 1.935965e-04 1.690393e-01
< Total dipole moment: 15 9.192438e-03 -1.339465e-02 -1.425085e-02 2.161028e-02 2.336485e-02 -3.404581e-02 -3.622205e-02 5.492787e-02
> Total dipole moment: 15 9.192437e-03 -1.339465e-02 -1.425085e-02 2.161028e-02 2.336485e-02 -3.404581e-02 -3.622205e-02 5.492787e-02
< Electronic dipole moment: 15 3.679874e-02 -2.216547e-03 -1.244890e-04 3.686564e-02 9.353308e-02 -5.633901e-03 -3.164196e-04 9.370314e-02
> Electronic dipole moment: 15 3.679874e-02 -2.216547e-03 -1.244890e-04 3.686564e-02 9.353308e-02 -5.633901e-03 -3.164195e-04 9.370314e-02
< Transition dipole moment: 0 -> 9 1.446844e+00 3.087216e-01 -4.530419e-02 1.480108e+00 3.677512e+00 7.846923e-01 -1.151518e-01 3.762060e+00
< Transition dipole moment: 0 -> 10 3.445146e-04 -6.789711e-02 3.303013e-03 6.797828e-02 8.756690e-04 -1.725773e-01 8.395424e-03 1.727836e-01
> Transition dipole moment: 0 -> 9 1.446844e+00 3.087217e-01 -4.530419e-02 1.480108e+00 3.677512e+00 7.846923e-01 -1.151518e-01 3.762060e+00
> Transition dipole moment: 0 -> 10 3.445146e-04 -6.789711e-02 3.303013e-03 6.797828e-02 8.756689e-04 -1.725773e-01 8.395424e-03 1.727836e-01
< Error: 3.183561e-07 8.662979e-06
> Error: 3.183522e-07 8.662875e-06
---------------------------------------------------
---------- Test of AM1/CIS-singlet-force --------
---------- With Davidson for the CIS --------
---------------------------------------------------
>>> C2H6 <<<
MPI processes: 1
MKL_NUM_THREADS:1
OMP_NUM_THREADS:1
command: ../src/molds < c2h6_am1_davidsonCIS_singlet_force.in > temp.dat
command: diff c2h6_am1_davidsonCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
< Error: 2.983706e-07 8.119141e-06
> Error: 2.983733e-07 8.119216e-06
< Error: 2.946161e-07 8.016975e-06
> Error: 2.946190e-07 8.017055e-06
< Error: 2.291961e-07 6.236794e-06
> Error: 2.291955e-07 6.236778e-06
< Error: 3.309081e-07 9.004540e-06
> Error: 3.309026e-07 9.004389e-06
< Total Dipole moment(SCF): -1.949768e-02 -3.296847e-02 -1.350578e-02 4.061386e-02 -4.955818e-02 -8.379751e-02 -3.432827e-02 1.032302e-01
> Total Dipole moment(SCF): -1.949769e-02 -3.296847e-02 -1.350578e-02 4.061386e-02 -4.955818e-02 -8.379751e-02 -3.432827e-02 1.032302e-01
< Total dipole moment: 0 -1.949768e-02 -3.296847e-02 -1.350578e-02 4.061386e-02 -4.955818e-02 -8.379751e-02 -3.432827e-02 1.032302e-01
> Total dipole moment: 0 -1.949769e-02 -3.296847e-02 -1.350578e-02 4.061386e-02 -4.955818e-02 -8.379751e-02 -3.432827e-02 1.032302e-01
< Error: 3.183379e-07 8.662485e-06
> Error: 3.183369e-07 8.662456e-06
MPI processes: 1
MKL_NUM_THREADS:2
OMP_NUM_THREADS:2
command: ../src/molds < c2h6_am1_davidsonCIS_singlet_force.in > temp.dat
command: diff c2h6_am1_davidsonCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
< Error: 2.983706e-07 8.119141e-06
> Error: 2.983733e-07 8.119216e-06
< Error: 2.946161e-07 8.016975e-06
> Error: 2.946190e-07 8.017055e-06
< Error: 2.291961e-07 6.236794e-06
> Error: 2.291955e-07 6.236778e-06
< Error: 3.309081e-07 9.004540e-06
> Error: 3.309026e-07 9.004389e-06
< Total Dipole moment(SCF): -1.949768e-02 -3.296847e-02 -1.350578e-02 4.061386e-02 -4.955818e-02 -8.379751e-02 -3.432827e-02 1.032302e-01
> Total Dipole moment(SCF): -1.949769e-02 -3.296847e-02 -1.350578e-02 4.061386e-02 -4.955818e-02 -8.379751e-02 -3.432827e-02 1.032302e-01
< Total dipole moment: 0 -1.949768e-02 -3.296847e-02 -1.350578e-02 4.061386e-02 -4.955818e-02 -8.379751e-02 -3.432827e-02 1.032302e-01
> Total dipole moment: 0 -1.949769e-02 -3.296847e-02 -1.350578e-02 4.061386e-02 -4.955818e-02 -8.379751e-02 -3.432827e-02 1.032302e-01
< Error: 3.183379e-07 8.662485e-06
> Error: 3.183369e-07 8.662456e-06
MPI processes: 2
MKL_NUM_THREADS:4
OMP_NUM_THREADS:2
command: mpirun -np 2 ../src/molds c2h6_am1_davidsonCIS_singlet_force.in > temp.dat
command: diff c2h6_am1_davidsonCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
< Error: 2.983706e-07 8.119141e-06
> Error: 2.983733e-07 8.119216e-06
< Error: 2.946161e-07 8.016975e-06
> Error: 2.946190e-07 8.017055e-06
< Error: 2.291961e-07 6.236794e-06
> Error: 2.291955e-07 6.236778e-06
< Error: 3.309081e-07 9.004540e-06
> Error: 3.309026e-07 9.004389e-06
< Total Dipole moment(SCF): -1.949768e-02 -3.296847e-02 -1.350578e-02 4.061386e-02 -4.955818e-02 -8.379751e-02 -3.432827e-02 1.032302e-01
> Total Dipole moment(SCF): -1.949769e-02 -3.296847e-02 -1.350578e-02 4.061386e-02 -4.955818e-02 -8.379751e-02 -3.432827e-02 1.032302e-01
< Total dipole moment: 0 -1.949768e-02 -3.296847e-02 -1.350578e-02 4.061386e-02 -4.955818e-02 -8.379751e-02 -3.432827e-02 1.032302e-01
> Total dipole moment: 0 -1.949769e-02 -3.296847e-02 -1.350578e-02 4.061386e-02 -4.955818e-02 -8.379751e-02 -3.432827e-02 1.032302e-01
< Error: 3.183379e-07 8.662485e-06
> Error: 3.183369e-07 8.662456e-06
-------------------------------------------
---------- Test of PM3/HF ------------
-------------------------------------------
>>> CH4 <<<
MPI processes: 1
MKL_NUM_THREADS:1
OMP_NUM_THREADS:1
command: ../src/molds < ch4_pm3.in > temp.dat
command: diff ch4_pm3.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 1
MKL_NUM_THREADS:2
OMP_NUM_THREADS:2
command: ../src/molds < ch4_pm3.in > temp.dat
command: diff ch4_pm3.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 2
MKL_NUM_THREADS:4
OMP_NUM_THREADS:2
command: mpirun -np 2 ../src/molds ch4_pm3.in > temp.dat
command: diff ch4_pm3.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
>>> C2H6 <<<
MPI processes: 1
MKL_NUM_THREADS:1
OMP_NUM_THREADS:1
command: ../src/molds < c2h6_pm3.in > temp.dat
command: diff c2h6_pm3.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 1
MKL_NUM_THREADS:2
OMP_NUM_THREADS:2
command: ../src/molds < c2h6_pm3.in > temp.dat
command: diff c2h6_pm3.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 2
MKL_NUM_THREADS:4
OMP_NUM_THREADS:2
command: mpirun -np 2 ../src/molds c2h6_pm3.in > temp.dat
command: diff c2h6_pm3.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
---------------------------------------------------
---------- Test of PM3/CIS-singlet ---------
---------- Without Davidson for the CIS ---------
---------------------------------------------------
>>> CH4 <<<
MPI processes: 1
MKL_NUM_THREADS:1
OMP_NUM_THREADS:1
command: ../src/molds < ch4_pm3_directCIS_singlet.in > temp.dat
command: diff ch4_pm3_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 1
MKL_NUM_THREADS:2
OMP_NUM_THREADS:2
command: ../src/molds < ch4_pm3_directCIS_singlet.in > temp.dat
command: diff ch4_pm3_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 2
MKL_NUM_THREADS:4
OMP_NUM_THREADS:2
command: mpirun -np 2 ../src/molds ch4_pm3_directCIS_singlet.in > temp.dat
command: diff ch4_pm3_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
>>> C2H6 <<<
MPI processes: 1
MKL_NUM_THREADS:1
OMP_NUM_THREADS:1
command: ../src/molds < c2h6_pm3_directCIS_singlet.in > temp.dat
command: diff c2h6_pm3_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 1
MKL_NUM_THREADS:2
OMP_NUM_THREADS:2
command: ../src/molds < c2h6_pm3_directCIS_singlet.in > temp.dat
command: diff c2h6_pm3_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 2
MKL_NUM_THREADS:4
OMP_NUM_THREADS:2
command: mpirun -np 2 ../src/molds c2h6_pm3_directCIS_singlet.in > temp.dat
command: diff c2h6_pm3_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
---------------------------------------------------
---------- Test of PM3/CIS-singlet ---------
---------- With Davidson for the CIS ---------
---------------------------------------------------
>>> CH4 <<<
MPI processes: 1
MKL_NUM_THREADS:1
OMP_NUM_THREADS:1
command: ../src/molds < ch4_pm3_davidsonCIS_singlet.in > temp.dat
command: diff ch4_pm3_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 1
MKL_NUM_THREADS:2
OMP_NUM_THREADS:2
command: ../src/molds < ch4_pm3_davidsonCIS_singlet.in > temp.dat
command: diff ch4_pm3_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 2
MKL_NUM_THREADS:4
OMP_NUM_THREADS:2
command: mpirun -np 2 ../src/molds ch4_pm3_davidsonCIS_singlet.in > temp.dat
command: diff ch4_pm3_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
>>> C2H6 <<<
MPI processes: 1
MKL_NUM_THREADS:1
OMP_NUM_THREADS:1
command: ../src/molds < c2h6_pm3_davidsonCIS_singlet.in > temp.dat
command: diff c2h6_pm3_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 1
MKL_NUM_THREADS:2
OMP_NUM_THREADS:2
command: ../src/molds < c2h6_pm3_davidsonCIS_singlet.in > temp.dat
command: diff c2h6_pm3_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 2
MKL_NUM_THREADS:4
OMP_NUM_THREADS:2
command: mpirun -np 2 ../src/molds c2h6_pm3_davidsonCIS_singlet.in > temp.dat
command: diff c2h6_pm3_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
------------------------------------------------
---------- Test of PM3/HF-Force --------------
------------------------------------------------
>>> C2H6 <<<
MPI processes: 1
MKL_NUM_THREADS:1
OMP_NUM_THREADS:1
command: ../src/molds < c2h6_pm3_force.in > temp.dat
command: diff c2h6_pm3_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
< Error: 2.012719e-10 5.476931e-09
> Error: 2.012257e-10 5.475674e-09
< Error: 8.029879e-10 2.185059e-08
> Error: 8.029986e-10 2.185088e-08
< Error: 1.819158e-09 4.950221e-08
> Error: 1.819084e-09 4.950018e-08
< Error: 3.230431e-09 8.790521e-08
> Error: 3.230396e-09 8.790424e-08
< Error: 5.011284e-09 1.363651e-07
> Error: 5.011241e-09 1.363639e-07
MPI processes: 1
MKL_NUM_THREADS:2
OMP_NUM_THREADS:2
command: ../src/molds < c2h6_pm3_force.in > temp.dat
command: diff c2h6_pm3_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
< Error: 2.012719e-10 5.476931e-09
> Error: 2.012257e-10 5.475674e-09
< Error: 8.029879e-10 2.185059e-08
> Error: 8.029986e-10 2.185088e-08
< Error: 1.819158e-09 4.950221e-08
> Error: 1.819084e-09 4.950018e-08
< Error: 3.230431e-09 8.790521e-08
> Error: 3.230396e-09 8.790424e-08
< Error: 5.011284e-09 1.363651e-07
> Error: 5.011241e-09 1.363639e-07
MPI processes: 2
MKL_NUM_THREADS:4
OMP_NUM_THREADS:2
command: mpirun -np 2 ../src/molds c2h6_pm3_force.in > temp.dat
command: diff c2h6_pm3_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
< Error: 2.012719e-10 5.476931e-09
> Error: 2.012257e-10 5.475674e-09
< Error: 8.029879e-10 2.185059e-08
> Error: 8.029986e-10 2.185088e-08
< Error: 1.819158e-09 4.950221e-08
> Error: 1.819084e-09 4.950018e-08
< Error: 3.230431e-09 8.790521e-08
> Error: 3.230396e-09 8.790424e-08
< Error: 5.011284e-09 1.363651e-07
> Error: 5.011241e-09 1.363639e-07
---------------------------------------------------
---------- Test of PM3/CIS-singlet-force --------
---------- Without Davidson for the CIS --------
---------------------------------------------------
>>> C2H6 <<<
MPI processes: 1
MKL_NUM_THREADS:1
OMP_NUM_THREADS:1
command: ../src/molds < c2h6_pm3_directCIS_singlet_force.in > temp.dat
command: diff c2h6_pm3_directCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
< Error: -1.769107e-07 -4.814023e-06
> Error: -1.769107e-07 -4.814022e-06
< Error: -1.493673e-07 -4.064525e-06
> Error: -1.493674e-07 -4.064525e-06
MPI processes: 1
MKL_NUM_THREADS:2
OMP_NUM_THREADS:2
command: ../src/molds < c2h6_pm3_directCIS_singlet_force.in > temp.dat
command: diff c2h6_pm3_directCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
< Error: -1.769107e-07 -4.814023e-06
> Error: -1.769107e-07 -4.814022e-06
< Error: -1.493673e-07 -4.064525e-06
> Error: -1.493674e-07 -4.064525e-06
MPI processes: 2
MKL_NUM_THREADS:4
OMP_NUM_THREADS:2
command: mpirun -np 2 ../src/molds c2h6_pm3_directCIS_singlet_force.in > temp.dat
command: diff c2h6_pm3_directCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
< Error: -1.769107e-07 -4.814023e-06
> Error: -1.769107e-07 -4.814022e-06
< Error: -1.493673e-07 -4.064525e-06
> Error: -1.493674e-07 -4.064525e-06
---------------------------------------------------
---------- Test of PM3/CIS-singlet-force --------
---------- With Davidson for the CIS --------
---------------------------------------------------
>>> C2H6 <<<
MPI processes: 1
MKL_NUM_THREADS:1
OMP_NUM_THREADS:1
command: ../src/molds < c2h6_pm3_davidsonCIS_singlet_force.in > temp.dat
command: diff c2h6_pm3_davidsonCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
< Error: -1.769128e-07 -4.814080e-06
> Error: -1.769128e-07 -4.814081e-06
< Error: -1.943798e-07 -5.289386e-06
> Error: -1.943799e-07 -5.289388e-06
< Error: -1.493853e-07 -4.065012e-06
> Error: -1.493853e-07 -4.065013e-06
< Error: -1.885590e-07 -5.130991e-06
> Error: -1.885590e-07 -5.130993e-06
MPI processes: 1
MKL_NUM_THREADS:2
OMP_NUM_THREADS:2
command: ../src/molds < c2h6_pm3_davidsonCIS_singlet_force.in > temp.dat
command: diff c2h6_pm3_davidsonCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
< Error: -1.769128e-07 -4.814080e-06
> Error: -1.769128e-07 -4.814081e-06
< Error: -1.943798e-07 -5.289386e-06
> Error: -1.943799e-07 -5.289388e-06
< Error: -1.493853e-07 -4.065012e-06
> Error: -1.493853e-07 -4.065013e-06
< Error: -1.885590e-07 -5.130991e-06
> Error: -1.885590e-07 -5.130993e-06
MPI processes: 2
MKL_NUM_THREADS:4
OMP_NUM_THREADS:2
command: mpirun -np 2 ../src/molds c2h6_pm3_davidsonCIS_singlet_force.in > temp.dat
command: diff c2h6_pm3_davidsonCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
< Error: -1.769128e-07 -4.814080e-06
> Error: -1.769128e-07 -4.814081e-06
< Error: -1.943798e-07 -5.289386e-06
> Error: -1.943799e-07 -5.289388e-06
< Error: -1.493853e-07 -4.065012e-06
> Error: -1.493853e-07 -4.065013e-06
< Error: -1.885590e-07 -5.130991e-06
> Error: -1.885590e-07 -5.130993e-06
-------------------------------------------
---------- Test of PM3/PDDG/HF ------------
-------------------------------------------
>>> C2H6 <<<
MPI processes: 1
MKL_NUM_THREADS:1
OMP_NUM_THREADS:1
command: ../src/molds < c2h6_pm3pddg.in > temp.dat
command: diff c2h6_pm3pddg.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 1
MKL_NUM_THREADS:2
OMP_NUM_THREADS:2
command: ../src/molds < c2h6_pm3pddg.in > temp.dat
command: diff c2h6_pm3pddg.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 2
MKL_NUM_THREADS:4
OMP_NUM_THREADS:2
command: mpirun -np 2 ../src/molds c2h6_pm3pddg.in > temp.dat
command: diff c2h6_pm3pddg.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
---------------------------------------------------
---------- Test of PM3/PDDG/CIS-singlet ---------
---------- Without Davidson for the CIS ---------
---------------------------------------------------
>>> C2H6 <<<
MPI processes: 1
MKL_NUM_THREADS:1
OMP_NUM_THREADS:1
command: ../src/molds < c2h6_pm3pddg_directCIS_singlet.in > temp.dat
command: diff c2h6_pm3pddg_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 1
MKL_NUM_THREADS:2
OMP_NUM_THREADS:2
command: ../src/molds < c2h6_pm3pddg_directCIS_singlet.in > temp.dat
command: diff c2h6_pm3pddg_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 2
MKL_NUM_THREADS:4
OMP_NUM_THREADS:2
command: mpirun -np 2 ../src/molds c2h6_pm3pddg_directCIS_singlet.in > temp.dat
command: diff c2h6_pm3pddg_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
---------------------------------------------------
---------- Test of PM3/PDDG/CIS-singlet ---------
---------- With Davidson for the CIS ---------
---------------------------------------------------
>>> C2H6 <<<
MPI processes: 1
MKL_NUM_THREADS:1
OMP_NUM_THREADS:1
command: ../src/molds < c2h6_pm3pddg_davidsonCIS_singlet.in > temp.dat
command: diff c2h6_pm3pddg_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 1
MKL_NUM_THREADS:2
OMP_NUM_THREADS:2
command: ../src/molds < c2h6_pm3pddg_davidsonCIS_singlet.in > temp.dat
command: diff c2h6_pm3pddg_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 2
MKL_NUM_THREADS:4
OMP_NUM_THREADS:2
command: mpirun -np 2 ../src/molds c2h6_pm3pddg_davidsonCIS_singlet.in > temp.dat
command: diff c2h6_pm3pddg_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
------------------------------------------------
---------- Test of PM3/PDDG/HF-Force ---------
------------------------------------------------
>>> C2H6 <<<
MPI processes: 1
MKL_NUM_THREADS:1
OMP_NUM_THREADS:1
command: ../src/molds < c2h6_pm3pddg_force.in > temp.dat
command: diff c2h6_pm3pddg_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
< Error: 1.803375e-10 4.907273e-09
> Error: 1.802665e-10 4.905339e-09
< Error: 7.215366e-10 1.963417e-08
> Error: 7.214442e-10 1.963165e-08
< Error: 1.636071e-09 4.452011e-08
> Error: 1.636007e-09 4.451837e-08
< Error: 2.906285e-09 7.908467e-08
> Error: 2.906196e-09 7.908226e-08
< Error: 4.507811e-09 1.226648e-07
> Error: 4.507726e-09 1.226624e-07
MPI processes: 1
MKL_NUM_THREADS:2
OMP_NUM_THREADS:2
command: ../src/molds < c2h6_pm3pddg_force.in > temp.dat
command: diff c2h6_pm3pddg_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
< Error: 1.803375e-10 4.907273e-09
> Error: 1.802665e-10 4.905339e-09
< Error: 7.215366e-10 1.963417e-08
> Error: 7.214442e-10 1.963165e-08
< Error: 1.636071e-09 4.452011e-08
> Error: 1.636007e-09 4.451837e-08
< Error: 2.906285e-09 7.908467e-08
> Error: 2.906196e-09 7.908226e-08
< Error: 4.507811e-09 1.226648e-07
> Error: 4.507726e-09 1.226624e-07
MPI processes: 2
MKL_NUM_THREADS:4
OMP_NUM_THREADS:2
command: mpirun -np 2 ../src/molds c2h6_pm3pddg_force.in > temp.dat
command: diff c2h6_pm3pddg_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
< Error: 1.803375e-10 4.907273e-09
> Error: 1.802665e-10 4.905339e-09
< Error: 7.215366e-10 1.963417e-08
> Error: 7.214442e-10 1.963165e-08
< Error: 1.636071e-09 4.452011e-08
> Error: 1.636007e-09 4.451837e-08
< Error: 2.906285e-09 7.908467e-08
> Error: 2.906196e-09 7.908226e-08
< Error: 4.507811e-09 1.226648e-07
> Error: 4.507726e-09 1.226624e-07
---------------------------------------------------
--------- Test of PM3/PDDG/CIS-singlet-force ----
--------- Without Davidson for the CIS --------
---------------------------------------------------
>>> C2H6 <<<
MPI processes: 1
MKL_NUM_THREADS:1
OMP_NUM_THREADS:1
command: ../src/molds < c2h6_pm3pddg_directCIS_singlet_force.in > temp.dat
command: diff c2h6_pm3pddg_directCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
< Error: -1.381869e-07 -3.760288e-06
> Error: -1.381870e-07 -3.760291e-06
< Error: -1.536693e-07 -4.181588e-06
> Error: -1.536694e-07 -4.181591e-06
< Error: -1.159956e-07 -3.156427e-06
> Error: -1.159958e-07 -3.156430e-06
< Error: -1.324453e-07 -3.604048e-06
> Error: -1.324453e-07 -3.604049e-06
MPI processes: 1
MKL_NUM_THREADS:2
OMP_NUM_THREADS:2
command: ../src/molds < c2h6_pm3pddg_directCIS_singlet_force.in > temp.dat
command: diff c2h6_pm3pddg_directCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
< Error: -1.381869e-07 -3.760288e-06
> Error: -1.381870e-07 -3.760291e-06
< Error: -1.536693e-07 -4.181588e-06
> Error: -1.536694e-07 -4.181591e-06
< Error: -1.159956e-07 -3.156427e-06
> Error: -1.159958e-07 -3.156430e-06
< Error: -1.324453e-07 -3.604048e-06
> Error: -1.324453e-07 -3.604049e-06
MPI processes: 2
MKL_NUM_THREADS:4
OMP_NUM_THREADS:2
command: mpirun -np 2 ../src/molds c2h6_pm3pddg_directCIS_singlet_force.in > temp.dat
command: diff c2h6_pm3pddg_directCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
< Error: -1.381869e-07 -3.760288e-06
> Error: -1.381870e-07 -3.760291e-06
< Error: -1.536693e-07 -4.181588e-06
> Error: -1.536694e-07 -4.181591e-06
< Error: -1.159956e-07 -3.156427e-06
> Error: -1.159958e-07 -3.156430e-06
< Error: -1.324453e-07 -3.604048e-06
> Error: -1.324453e-07 -3.604049e-06
---------------------------------------------------
--------- Test of PM3/PDDG/CIS-singlet-force ----
--------- With Davidson for the CIS --------
---------------------------------------------------
>>> C2H6 <<<
MPI processes: 1
MKL_NUM_THREADS:1
OMP_NUM_THREADS:1
command: ../src/molds < c2h6_pm3pddg_davidsonCIS_singlet_force.in > temp.dat
command: diff c2h6_pm3pddg_davidsonCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
< Error: -1.381869e-07 -3.760287e-06
> Error: -1.381870e-07 -3.760290e-06
< Error: -1.536696e-07 -4.181595e-06
> Error: -1.536695e-07 -4.181594e-06
< Error: -1.159960e-07 -3.156437e-06
> Error: -1.159960e-07 -3.156438e-06
< Error: -1.510680e-07 -4.110801e-06
> Error: -1.510679e-07 -4.110801e-06
MPI processes: 1
MKL_NUM_THREADS:2
OMP_NUM_THREADS:2
command: ../src/molds < c2h6_pm3pddg_davidsonCIS_singlet_force.in > temp.dat
command: diff c2h6_pm3pddg_davidsonCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
< Error: -1.381869e-07 -3.760287e-06
> Error: -1.381870e-07 -3.760290e-06
< Error: -1.536696e-07 -4.181595e-06
> Error: -1.536695e-07 -4.181594e-06
< Error: -1.159960e-07 -3.156437e-06
> Error: -1.159960e-07 -3.156438e-06
< Error: -1.510680e-07 -4.110801e-06
> Error: -1.510679e-07 -4.110801e-06
MPI processes: 2
MKL_NUM_THREADS:4
OMP_NUM_THREADS:2
command: mpirun -np 2 ../src/molds c2h6_pm3pddg_davidsonCIS_singlet_force.in > temp.dat
command: diff c2h6_pm3pddg_davidsonCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
< Error: -1.381869e-07 -3.760287e-06
> Error: -1.381870e-07 -3.760290e-06
< Error: -1.536696e-07 -4.181595e-06
> Error: -1.536695e-07 -4.181594e-06
< Error: -1.159960e-07 -3.156437e-06
> Error: -1.159960e-07 -3.156438e-06
< Error: -1.510680e-07 -4.110801e-06
> Error: -1.510679e-07 -4.110801e-06
------------------------------------------------
------ Test of PM3/PDDG/Steepest Descent ------
------------------------------------------------
>>> C2H6 <<<
MPI processes: 1
MKL_NUM_THREADS:1
OMP_NUM_THREADS:1
command: ../src/molds < c2h6_pm3pddg_opt_steepest.in > temp.dat
command: diff c2h6_pm3pddg_opt_steepest.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
< Core Dipole moment: -2.436649e-01 -1.424472e-01 -5.273559e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -1.340405e-15 7.174023e-01
> Core Dipole moment: -2.436649e-01 -1.424472e-01 -2.914335e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -7.407503e-16 7.174023e-01
MPI processes: 1
MKL_NUM_THREADS:2
OMP_NUM_THREADS:2
command: ../src/molds < c2h6_pm3pddg_opt_steepest.in > temp.dat
command: diff c2h6_pm3pddg_opt_steepest.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
< Core Dipole moment: -2.436649e-01 -1.424472e-01 -5.273559e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -1.340405e-15 7.174023e-01
> Core Dipole moment: -2.436649e-01 -1.424472e-01 -2.914335e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -7.407503e-16 7.174023e-01
< Core Dipole moment: -9.550199e-04 -1.913164e-02 3.905131e-04 1.915944e-02 -2.427419e-03 -4.862778e-02 9.925855e-04 4.869844e-02
> Core Dipole moment: -9.550199e-04 -1.913164e-02 3.905131e-04 1.915944e-02 -2.427419e-03 -4.862778e-02 9.925854e-04 4.869844e-02
MPI processes: 2
MKL_NUM_THREADS:4
OMP_NUM_THREADS:2
command: mpirun -np 2 ../src/molds c2h6_pm3pddg_opt_steepest.in > temp.dat
command: diff c2h6_pm3pddg_opt_steepest.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
< Core Dipole moment: -2.436649e-01 -1.424472e-01 -5.273559e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -1.340405e-15 7.174023e-01
> Core Dipole moment: -2.436649e-01 -1.424472e-01 -2.914335e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -7.407503e-16 7.174023e-01
< Energy difference: -9.285132e-07 [a.u.]
> Energy difference: -9.285131e-07 [a.u.]
------------------------------------------------
---- Test of PM3/PDDG/Conjugate gradient ------
------------------------------------------------
>>> C2H6 <<<
MPI processes: 1
MKL_NUM_THREADS:1
OMP_NUM_THREADS:1
command: ../src/molds < c2h6_pm3pddg_opt_conjugate.in > temp.dat
command: diff c2h6_pm3pddg_opt_conjugate.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
< Core Dipole moment: -2.436649e-01 -1.424472e-01 -5.273559e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -1.340405e-15 7.174023e-01
> Core Dipole moment: -2.436649e-01 -1.424472e-01 -2.914335e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -7.407503e-16 7.174023e-01
MPI processes: 1
MKL_NUM_THREADS:2
OMP_NUM_THREADS:2
command: ../src/molds < c2h6_pm3pddg_opt_conjugate.in > temp.dat
command: diff c2h6_pm3pddg_opt_conjugate.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
< Core Dipole moment: -2.436649e-01 -1.424472e-01 -5.273559e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -1.340405e-15 7.174023e-01
> Core Dipole moment: -2.436649e-01 -1.424472e-01 -2.914335e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -7.407503e-16 7.174023e-01
MPI processes: 2
MKL_NUM_THREADS:4
OMP_NUM_THREADS:2
command: mpirun -np 2 ../src/molds c2h6_pm3pddg_opt_conjugate.in > temp.dat
command: diff c2h6_pm3pddg_opt_conjugate.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
< Core Dipole moment: -2.436649e-01 -1.424472e-01 -5.273559e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -1.340405e-15 7.174023e-01
> Core Dipole moment: -2.436649e-01 -1.424472e-01 -2.914335e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -7.407503e-16 7.174023e-01
------------------------------------------------
------ Test of PM3/PDDG/BFGS ------------------
------------------------------------------------
>>> C2H6 <<<
MPI processes: 1
MKL_NUM_THREADS:1
OMP_NUM_THREADS:1
command: ../src/molds < c2h6_pm3pddg_opt_bfgs.in > temp.dat
command: diff c2h6_pm3pddg_opt_bfgs.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
> Initial trust radius: 0.300000
> Max size of the optimization step: 0.300000
< Core Dipole moment: -2.436649e-01 -1.424472e-01 -5.273559e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -1.340405e-15 7.174023e-01
> Core Dipole moment: -2.436649e-01 -1.424472e-01 -2.914335e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -7.407503e-16 7.174023e-01
< actual energy change = -6.340346e-07
> actual energy change = -6.340347e-07
< Energy difference: -6.340346e-07 [a.u.]
> Energy difference: -6.340347e-07 [a.u.]
MPI processes: 1
MKL_NUM_THREADS:2
OMP_NUM_THREADS:2
command: ../src/molds < c2h6_pm3pddg_opt_bfgs.in > temp.dat
command: diff c2h6_pm3pddg_opt_bfgs.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
> Initial trust radius: 0.300000
> Max size of the optimization step: 0.300000
< Core Dipole moment: -2.436649e-01 -1.424472e-01 -5.273559e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -1.340405e-15 7.174023e-01
> Core Dipole moment: -2.436649e-01 -1.424472e-01 -2.914335e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -7.407503e-16 7.174023e-01
< actual energy change = -6.340346e-07
> actual energy change = -6.340347e-07
< Energy difference: -6.340346e-07 [a.u.]
> Energy difference: -6.340347e-07 [a.u.]
MPI processes: 2
MKL_NUM_THREADS:4
OMP_NUM_THREADS:2
command: mpirun -np 2 ../src/molds c2h6_pm3pddg_opt_bfgs.in > temp.dat
command: diff c2h6_pm3pddg_opt_bfgs.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
> Initial trust radius: 0.300000
> Max size of the optimization step: 0.300000
< Core Dipole moment: -2.436649e-01 -1.424472e-01 -5.273559e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -1.340405e-15 7.174023e-01
> Core Dipole moment: -2.436649e-01 -1.424472e-01 -2.914335e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -7.407503e-16 7.174023e-01
< actual energy change = -6.340346e-07
> actual energy change = -6.340347e-07
< Energy difference: -6.340346e-07 [a.u.]
> Energy difference: -6.340347e-07 [a.u.]
------------------------------------------------
------ Test of PM3/PDDG/GEDIIS ----------------
------------------------------------------------
>>> C2H6 <<<
MPI processes: 1
MKL_NUM_THREADS:1
OMP_NUM_THREADS:1
command: ../src/molds < c2h6_pm3pddg_opt_gediis.in > temp.dat
command: diff c2h6_pm3pddg_opt_gediis.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
< Core Dipole moment: -2.436649e-01 -1.424472e-01 -5.273559e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -1.340405e-15 7.174023e-01
> Core Dipole moment: -2.436649e-01 -1.424472e-01 -2.914335e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -7.407503e-16 7.174023e-01
< Core Dipole moment: 3.741490e-04 -5.709242e-02 1.743622e-02 5.969679e-02 9.509921e-04 -1.451145e-01 4.431846e-02 1.517341e-01
> Core Dipole moment: 3.741490e-04 -5.709242e-02 1.743622e-02 5.969679e-02 9.509922e-04 -1.451145e-01 4.431846e-02 1.517341e-01
< Total Dipole moment(SCF): -1.016516e-05 1.372784e-02 -1.345887e-03 1.379366e-02 -2.583728e-05 3.489269e-02 -3.420905e-03 3.505999e-02
> Total Dipole moment(SCF): -1.016517e-05 1.372784e-02 -1.345887e-03 1.379366e-02 -2.583728e-05 3.489269e-02 -3.420905e-03 3.505999e-02
< Core Dipole moment: -1.130113e-02 -1.234014e-02 3.090909e-04 1.673589e-02 -2.872460e-02 -3.136552e-02 7.856307e-04 4.253841e-02
> Core Dipole moment: -1.130113e-02 -1.234014e-02 3.090909e-04 1.673589e-02 -2.872460e-02 -3.136552e-02 7.856308e-04 4.253841e-02
< actual/expected energy change = 1.400875
> actual/expected energy change = 1.400874
< actual energy change = -9.018689e-07
> actual energy change = -9.018690e-07
< Energy difference: -9.018689e-07 [a.u.]
> Energy difference: -9.018690e-07 [a.u.]
MPI processes: 1
MKL_NUM_THREADS:2
OMP_NUM_THREADS:2
command: ../src/molds < c2h6_pm3pddg_opt_gediis.in > temp.dat
command: diff c2h6_pm3pddg_opt_gediis.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
< Core Dipole moment: -2.436649e-01 -1.424472e-01 -5.273559e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -1.340405e-15 7.174023e-01
> Core Dipole moment: -2.436649e-01 -1.424472e-01 -2.914335e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -7.407503e-16 7.174023e-01
< Core Dipole moment: 3.741490e-04 -5.709242e-02 1.743622e-02 5.969679e-02 9.509921e-04 -1.451145e-01 4.431846e-02 1.517341e-01
> Core Dipole moment: 3.741490e-04 -5.709242e-02 1.743622e-02 5.969679e-02 9.509922e-04 -1.451145e-01 4.431846e-02 1.517341e-01
< Total Dipole moment(SCF): -1.016516e-05 1.372784e-02 -1.345887e-03 1.379366e-02 -2.583728e-05 3.489269e-02 -3.420905e-03 3.505999e-02
> Total Dipole moment(SCF): -1.016517e-05 1.372784e-02 -1.345887e-03 1.379366e-02 -2.583728e-05 3.489269e-02 -3.420905e-03 3.505999e-02
< Core Dipole moment: -1.130113e-02 -1.234014e-02 3.090909e-04 1.673589e-02 -2.872460e-02 -3.136552e-02 7.856307e-04 4.253841e-02
> Core Dipole moment: -1.130113e-02 -1.234014e-02 3.090909e-04 1.673589e-02 -2.872460e-02 -3.136552e-02 7.856308e-04 4.253841e-02
< actual/expected energy change = 1.400875
> actual/expected energy change = 1.400874
---------------------------------------------------
--------- Test of PM3/HF-MC ---------------------
---------------------------------------------------
>>> C2H6 <<<
MPI processes: 1
MKL_NUM_THREADS:1
OMP_NUM_THREADS:1
command: ../src/molds < c2h6_pm3_MC.in > temp.dat
command: diff c2h6_pm3_MC.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 1
MKL_NUM_THREADS:2
OMP_NUM_THREADS:2
command: ../src/molds < c2h6_pm3_MC.in > temp.dat
command: diff c2h6_pm3_MC.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 2
MKL_NUM_THREADS:4
OMP_NUM_THREADS:2
command: mpirun -np 2 ../src/molds c2h6_pm3_MC.in > temp.dat
command: diff c2h6_pm3_MC.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
---------------------------------------------------
--------- Test of PM3/CIS-singlet-MC ----------
--------- Without Davidson for the CIS ----------
---------------------------------------------------
>>> C2H6 <<<
MPI processes: 1
MKL_NUM_THREADS:1
OMP_NUM_THREADS:1
command: ../src/molds < c2h6_pm3_directCIS_singlet_MC.in > temp.dat
command: diff c2h6_pm3_directCIS_singlet_MC.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 1
MKL_NUM_THREADS:2
OMP_NUM_THREADS:2
command: ../src/molds < c2h6_pm3_directCIS_singlet_MC.in > temp.dat
command: diff c2h6_pm3_directCIS_singlet_MC.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 2
MKL_NUM_THREADS:4
OMP_NUM_THREADS:2
command: mpirun -np 2 ../src/molds c2h6_pm3_directCIS_singlet_MC.in > temp.dat
command: diff c2h6_pm3_directCIS_singlet_MC.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
------------------------------------------------
---------- Test of PM3/PDDG/RPMD -------------
------------------------------------------------
>>> C2H6 <<<
MPI processes: 1
MKL_NUM_THREADS:1
OMP_NUM_THREADS:1
command: ../src/molds < c2h6_pm3pddg_rpmd.in > temp.dat
command: diff c2h6_pm3pddg_rpmd.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
< Error 5.540741e-10 1.507724e-08
> Error 5.539462e-10 1.507376e-08
< Error 2.215110e-09 6.027669e-08
> Error 2.215089e-09 6.027611e-08
< Error 4.979285e-09 1.354943e-07
> Error 4.979235e-09 1.354930e-07
< Error 8.839990e-09 2.405503e-07
> Error 8.840054e-09 2.405520e-07
MPI processes: 1
MKL_NUM_THREADS:2
OMP_NUM_THREADS:2
command: ../src/molds < c2h6_pm3pddg_rpmd.in > temp.dat
command: diff c2h6_pm3pddg_rpmd.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
< Error 5.540741e-10 1.507724e-08
> Error 5.539462e-10 1.507376e-08
< Error 2.215110e-09 6.027669e-08
> Error 2.215089e-09 6.027611e-08
< Error 4.979285e-09 1.354943e-07
> Error 4.979235e-09 1.354930e-07
< Error 8.839990e-09 2.405503e-07
> Error 8.840054e-09 2.405520e-07
MPI processes: 2
MKL_NUM_THREADS:4
OMP_NUM_THREADS:2
command: mpirun -np 2 ../src/molds c2h6_pm3pddg_rpmd.in > temp.dat
command: diff c2h6_pm3pddg_rpmd.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
< Error 5.540741e-10 1.507724e-08
> Error 5.539462e-10 1.507376e-08
< Error 2.215110e-09 6.027669e-08
> Error 2.215089e-09 6.027611e-08
< Error 4.979285e-09 1.354943e-07
> Error 4.979235e-09 1.354930e-07
< Error 8.839990e-09 2.405503e-07
> Error 8.840054e-09 2.405520e-07
---------------------------------------------------
--------- Test of PM3/PDDG/CIS/RPMD ---------
--------- With Davidson for the CIS ---------
---------------------------------------------------
>>> C2H6 <<<
MPI processes: 1
MKL_NUM_THREADS:1
OMP_NUM_THREADS:1
command: ../src/molds < c2h6_pm3pddg_davidsonCIS_singlet_rpmd.in > temp.dat
command: diff c2h6_pm3pddg_davidsonCIS_singlet_rpmd.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
< Error 1.336531e-11 3.636915e-10
> Error 1.355005e-11 3.687186e-10
< Error 6.147616e-11 1.672865e-09
> Error 6.141931e-11 1.671318e-09
< Error 1.656701e-10 4.508150e-09
> Error 1.656346e-10 4.507183e-09
< Error 3.619363e-10 9.848866e-09
> Error 3.618723e-10 9.847125e-09
< Error 6.995009e-10 1.903454e-08
> Error 6.994654e-10 1.903357e-08
MPI processes: 1
MKL_NUM_THREADS:2
OMP_NUM_THREADS:2
command: ../src/molds < c2h6_pm3pddg_davidsonCIS_singlet_rpmd.in > temp.dat
command: diff c2h6_pm3pddg_davidsonCIS_singlet_rpmd.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
< Error 1.336531e-11 3.636915e-10
> Error 1.355005e-11 3.687186e-10
< Error 6.147616e-11 1.672865e-09
> Error 6.141931e-11 1.671318e-09
< Error 1.656701e-10 4.508150e-09
> Error 1.656346e-10 4.507183e-09
< Error 3.619363e-10 9.848866e-09
> Error 3.618723e-10 9.847125e-09
< Error 6.995009e-10 1.903454e-08
> Error 6.994654e-10 1.903357e-08
MPI processes: 2
MKL_NUM_THREADS:4
OMP_NUM_THREADS:2
command: mpirun -np 2 ../src/molds c2h6_pm3pddg_davidsonCIS_singlet_rpmd.in > temp.dat
command: diff c2h6_pm3pddg_davidsonCIS_singlet_rpmd.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
< Error 1.336531e-11 3.636915e-10
> Error 1.355005e-11 3.687186e-10
< Error 6.147616e-11 1.672865e-09
> Error 6.141931e-11 1.671318e-09
< Error 1.656701e-10 4.508150e-09
> Error 1.656346e-10 4.507183e-09
< Error 3.619363e-10 9.848866e-09
> Error 3.618723e-10 9.847125e-09
< Error 6.995009e-10 1.903454e-08
> Error 6.994654e-10 1.903357e-08
-------------------------------------------
------------ Test of PM3-D/HF -------------
-------------------------------------------
>>> C2H6 <<<
MPI processes: 1
MKL_NUM_THREADS:1
OMP_NUM_THREADS:1
command: ../src/molds < c2h6_pm3d.in > temp.dat
command: diff c2h6_pm3d.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 1
MKL_NUM_THREADS:2
OMP_NUM_THREADS:2
command: ../src/molds < c2h6_pm3d.in > temp.dat
command: diff c2h6_pm3d.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 2
MKL_NUM_THREADS:4
OMP_NUM_THREADS:2
command: mpirun -np 2 ../src/molds c2h6_pm3d.in > temp.dat
command: diff c2h6_pm3d.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
---------------------------------------------------
------ Test of vdw correction in PM3/HF ---------
---------------------------------------------------
>>> C2H6 <<<
MPI processes: 1
MKL_NUM_THREADS:1
OMP_NUM_THREADS:1
command: ../src/molds < c2h6_pm3_vdw.in > temp.dat
command: diff c2h6_pm3_vdw.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 1
MKL_NUM_THREADS:2
OMP_NUM_THREADS:2
command: ../src/molds < c2h6_pm3_vdw.in > temp.dat
command: diff c2h6_pm3_vdw.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 2
MKL_NUM_THREADS:4
OMP_NUM_THREADS:2
command: mpirun -np 2 ../src/molds c2h6_pm3_vdw.in > temp.dat
command: diff c2h6_pm3_vdw.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
---------------------------------------------------
---- Test of vdw correction in PM3/HF-Force -----
---------------------------------------------------
>>> C2H6 <<<
MPI processes: 1
MKL_NUM_THREADS:1
OMP_NUM_THREADS:1
command: ../src/molds < c2h6_pm3_vdw_force.in > temp.dat
command: diff c2h6_pm3_vdw_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
< Error: 1.999307e-10 5.440436e-09
> Error: 1.999165e-10 5.440049e-09
< Error: 7.976322e-10 2.170485e-08
> Error: 7.976464e-10 2.170524e-08
< Error: 1.806463e-09 4.915674e-08
> Error: 1.806626e-09 4.916119e-08
< Error: 3.207925e-09 8.729277e-08
> Error: 3.207889e-09 8.729180e-08
< Error: 4.976553e-09 1.354200e-07
> Error: 4.976577e-09 1.354206e-07
MPI processes: 1
MKL_NUM_THREADS:2
OMP_NUM_THREADS:2
command: ../src/molds < c2h6_pm3_vdw_force.in > temp.dat
command: diff c2h6_pm3_vdw_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
< Error: 1.999307e-10 5.440436e-09
> Error: 1.999165e-10 5.440049e-09
< Error: 7.976322e-10 2.170485e-08
> Error: 7.976464e-10 2.170524e-08
< Error: 1.806463e-09 4.915674e-08
> Error: 1.806626e-09 4.916119e-08
< Error: 3.207925e-09 8.729277e-08
> Error: 3.207889e-09 8.729180e-08
< Error: 4.976553e-09 1.354200e-07
> Error: 4.976577e-09 1.354206e-07
MPI processes: 2
MKL_NUM_THREADS:4
OMP_NUM_THREADS:2
command: mpirun -np 2 ../src/molds c2h6_pm3_vdw_force.in > temp.dat
command: diff c2h6_pm3_vdw_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
< Error: 1.999307e-10 5.440436e-09
> Error: 1.999165e-10 5.440049e-09
< Error: 7.976322e-10 2.170485e-08
> Error: 7.976464e-10 2.170524e-08
< Error: 1.806463e-09 4.915674e-08
> Error: 1.806626e-09 4.916119e-08
< Error: 3.207925e-09 8.729277e-08
> Error: 3.207889e-09 8.729180e-08
< Error: 4.976553e-09 1.354200e-07
> Error: 4.976577e-09 1.354206e-07
---------------------------------------------------
------ Test of vdw correction in PM3/HF-MC ------
---------------------------------------------------
>>> C2H6 <<<
MPI processes: 1
MKL_NUM_THREADS:1
OMP_NUM_THREADS:1
command: ../src/molds < c2h6_pm3_vdw_MC.in > temp.dat
command: diff c2h6_pm3_vdw_MC.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 1
MKL_NUM_THREADS:2
OMP_NUM_THREADS:2
command: ../src/molds < c2h6_pm3_vdw_MC.in > temp.dat
command: diff c2h6_pm3_vdw_MC.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 2
MKL_NUM_THREADS:4
OMP_NUM_THREADS:2
command: mpirun -np 2 ../src/molds c2h6_pm3_vdw_MC.in > temp.dat
command: diff c2h6_pm3_vdw_MC.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
-------------------------------------------
---- Test of PM3/PDDG/HF/FREQUENCIES ---
-------------------------------------------
>>> C2H6 H2O cluster <<<
MPI processes: 1
MKL_NUM_THREADS:1
OMP_NUM_THREADS:1
command: ../src/molds < c2h6-h2o-cluster_pm3pddg_freq.in > temp.dat
command: diff c2h6-h2o-cluster_pm3pddg_freq.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
< Normal mode(mw): 16 5.022861e-03 1.102390e+03 -7.713088e-04 3.248627e-01 -1.875741e-01 2.528061e-04 -3.313865e-01 1.874060e-01 -4.170055e-01 -6.775789e-02 4.265411e-02 9.366652e-04 -5.178697e-02 3.091421e-02 4.166174e-01 -6.794952e-02 3.968568e-02 -4.088095e-01 6.730960e-02 -3.685456e-02 3.257352e-03 6.847591e-02 -3.735743e-02 4.070680e-01 6.706845e-02 -3.577617e-02 -3.529330e-04 -2.939476e-04 4.026484e-04 5.179981e-04 4.160579e-03 -2.429848e-03 6.140996e-04 4.174905e-03 -1.860216e-03
> Normal mode(mw): 16 5.022861e-03 1.102390e+03 -7.713088e-04 3.248627e-01 -1.875741e-01 2.528060e-04 -3.313865e-01 1.874060e-01 -4.170055e-01 -6.775789e-02 4.265411e-02 9.366652e-04 -5.178697e-02 3.091421e-02 4.166174e-01 -6.794952e-02 3.968568e-02 -4.088095e-01 6.730960e-02 -3.685456e-02 3.257352e-03 6.847591e-02 -3.735743e-02 4.070680e-01 6.706845e-02 -3.577617e-02 -3.529330e-04 -2.939476e-04 4.026484e-04 5.179981e-04 4.160579e-03 -2.429848e-03 6.140996e-04 4.174905e-03 -1.860216e-03
MPI processes: 1
MKL_NUM_THREADS:2
OMP_NUM_THREADS:2
command: ../src/molds < c2h6-h2o-cluster_pm3pddg_freq.in > temp.dat
command: diff c2h6-h2o-cluster_pm3pddg_freq.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 2
MKL_NUM_THREADS:4
OMP_NUM_THREADS:2
command: mpirun -np 2 ../src/molds c2h6-h2o-cluster_pm3pddg_freq.in > temp.dat
command: diff c2h6-h2o-cluster_pm3pddg_freq.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
< Normal mode(mw): 16 5.022861e-03 1.102390e+03 -7.713088e-04 3.248627e-01 -1.875741e-01 2.528061e-04 -3.313865e-01 1.874060e-01 -4.170055e-01 -6.775789e-02 4.265411e-02 9.366652e-04 -5.178697e-02 3.091421e-02 4.166174e-01 -6.794952e-02 3.968568e-02 -4.088095e-01 6.730960e-02 -3.685456e-02 3.257352e-03 6.847591e-02 -3.735743e-02 4.070680e-01 6.706845e-02 -3.577617e-02 -3.529330e-04 -2.939476e-04 4.026484e-04 5.179981e-04 4.160579e-03 -2.429848e-03 6.140996e-04 4.174905e-03 -1.860216e-03
> Normal mode(mw): 16 5.022861e-03 1.102390e+03 -7.713088e-04 3.248627e-01 -1.875741e-01 2.528060e-04 -3.313865e-01 1.874060e-01 -4.170055e-01 -6.775789e-02 4.265411e-02 9.366652e-04 -5.178697e-02 3.091421e-02 4.166174e-01 -6.794952e-02 3.968568e-02 -4.088095e-01 6.730960e-02 -3.685456e-02 3.257352e-03 6.847591e-02 -3.735743e-02 4.070680e-01 6.706845e-02 -3.577617e-02 -3.529330e-04 -2.939476e-04 4.026484e-04 5.179981e-04 4.160579e-03 -2.429848e-03 6.140996e-04 4.174905e-03 -1.860216e-03
-------------------------------------------
----- Test of PM3-D/HF/FREQUENCIES ----
-------------------------------------------
>>> C2H6 NH3 cluster <<<
MPI processes: 1
MKL_NUM_THREADS:1
OMP_NUM_THREADS:1
command: ../src/molds < c2h6-nh3-cluster_pm3d_freq.in > temp.dat
command: diff c2h6-nh3-cluster_pm3d_freq.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 1
MKL_NUM_THREADS:2
OMP_NUM_THREADS:2
command: ../src/molds < c2h6-nh3-cluster_pm3d_freq.in > temp.dat
command: diff c2h6-nh3-cluster_pm3d_freq.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 2
MKL_NUM_THREADS:4
OMP_NUM_THREADS:2
command: mpirun -np 2 ../src/molds c2h6-nh3-cluster_pm3d_freq.in > temp.dat
command: diff c2h6-nh3-cluster_pm3d_freq.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
---------------------------------------------------
----------- Test of limitation of Heap ----------
---------------------------------------------------
>>> C2H6 <<<
MPI processes: 1
MKL_NUM_THREADS:1
OMP_NUM_THREADS:1
command: ../src/molds < c2h6_mndo_directCIS_singlet_force_heap_limit.in > temp.dat
command: diff c2h6_mndo_directCIS_singlet_force_heap_limit.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
< ./molds(_ZN10MolDS_base14MolDSException12GetBacktraceEi+0x61) [0x4a3cc1]
< ./molds(_ZN10MolDS_base14MolDSExceptionC1ESs+0xb2) [0x4a2d4a]
< ./molds(_ZNK10MolDS_base13MallocerFreer14CheckLimitHeapEd+0x2e5) [0x4b2dcf]
< ./molds(_ZNK10MolDS_base13MallocerFreer6MallocIdEEvPPT_m+0x58) [0x4b942c]
< ./molds(_ZNK10MolDS_base13MallocerFreer6MallocIdEEvPPPT_mm+0xc1) [0x4b8fdd]
< ./molds(_ZNK10MolDS_base13MallocerFreer6MallocIdEEvPPPPT_mmm+0xda) [0x51822e]
< ./molds(_ZNK10MolDS_base13MallocerFreer6MallocIdEEvPPPPPT_mmmm+0xf3) [0x517ba7]
< ./molds(_ZNK10MolDS_base13MallocerFreer6MallocIdEEvPPPPPPT_mmmmm+0x102) [0x58bba2]
< ./molds(_ZNK10MolDS_base13MallocerFreer6MallocIdEEvPPPPPPPT_mmmmmm+0x10e) [0x58b47a]
< ./molds(_ZN10MolDS_mndo4Mndo11SetMoleculeEPN10MolDS_base8MoleculeE+0xc1) [0x58dba1]
< ./molds(_ZN8MolDS_md2MD4DoMDEv+0x14c) [0x5d2c72]
< ./molds(_ZNK10MolDS_base5MolDS4DoMDEPNS_8MoleculeEPb+0x16e) [0x5f0c8c]
< ./molds(_ZN10MolDS_base5MolDS3RunEiPPc+0x394) [0x5f0094]
< ./molds(main+0x6e2) [0x5f2ff6]
< /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xed) [0x7f234416d76d]
< ./molds() [0x48f4f9]
> ../src/molds(+0x180cc) [0xaaaabbd080cc]
> ../src/molds(+0x1821c) [0xaaaabbd0821c]
> ../src/molds(+0x22440) [0xaaaabbd12440]
> ../src/molds(+0x36640) [0xaaaabbd26640]
> ../src/molds(+0x6faec) [0xaaaabbd5faec]
> ../src/molds(+0x6fdf8) [0xaaaabbd5fdf8]
> ../src/molds(+0xc38cc) [0xaaaabbdb38cc]
> ../src/molds(+0xc3c7c) [0xaaaabbdb3c7c]
> ../src/molds(+0xc3070) [0xaaaabbdb3070]
> ../src/molds(+0xca2ec) [0xaaaabbdba2ec]
> ../src/molds(+0xe6784) [0xaaaabbdd6784]
> ../src/molds(+0xe78bc) [0xaaaabbdd78bc]
> ../src/molds(+0x16300) [0xaaaabbd06300]
> /lib/aarch64-linux-gnu/libc.so.6(+0x2229c) [0xffff9b61229c]
> /lib/aarch64-linux-gnu/libc.so.6(__libc_start_main+0x9c) [0xffff9b61237c]
> ../src/molds(+0x165b0) [0xaaaabbd065b0]
MPI processes: 1
MKL_NUM_THREADS:2
OMP_NUM_THREADS:2
command: ../src/molds < c2h6_mndo_directCIS_singlet_force_heap_limit.in > temp.dat
command: diff c2h6_mndo_directCIS_singlet_force_heap_limit.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
< ./molds(_ZN10MolDS_base14MolDSException12GetBacktraceEi+0x61) [0x4a3cc1]
< ./molds(_ZN10MolDS_base14MolDSExceptionC1ESs+0xb2) [0x4a2d4a]
< ./molds(_ZNK10MolDS_base13MallocerFreer14CheckLimitHeapEd+0x2e5) [0x4b2dcf]
< ./molds(_ZNK10MolDS_base13MallocerFreer6MallocIdEEvPPT_m+0x58) [0x4b942c]
< ./molds(_ZNK10MolDS_base13MallocerFreer6MallocIdEEvPPPT_mm+0xc1) [0x4b8fdd]
< ./molds(_ZNK10MolDS_base13MallocerFreer6MallocIdEEvPPPPT_mmm+0xda) [0x51822e]
< ./molds(_ZNK10MolDS_base13MallocerFreer6MallocIdEEvPPPPPT_mmmm+0xf3) [0x517ba7]
< ./molds(_ZNK10MolDS_base13MallocerFreer6MallocIdEEvPPPPPPT_mmmmm+0x102) [0x58bba2]
< ./molds(_ZNK10MolDS_base13MallocerFreer6MallocIdEEvPPPPPPPT_mmmmmm+0x10e) [0x58b47a]
< ./molds(_ZN10MolDS_mndo4Mndo11SetMoleculeEPN10MolDS_base8MoleculeE+0xc1) [0x58dba1]
< ./molds(_ZN8MolDS_md2MD4DoMDEv+0x14c) [0x5d2c72]
< ./molds(_ZNK10MolDS_base5MolDS4DoMDEPNS_8MoleculeEPb+0x16e) [0x5f0c8c]
< ./molds(_ZN10MolDS_base5MolDS3RunEiPPc+0x394) [0x5f0094]
< ./molds(main+0x6e2) [0x5f2ff6]
< /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xed) [0x7f234416d76d]
< ./molds() [0x48f4f9]
> ../src/molds(+0x180cc) [0xaaaabf5680cc]
> ../src/molds(+0x1821c) [0xaaaabf56821c]
> ../src/molds(+0x22440) [0xaaaabf572440]
> ../src/molds(+0x36640) [0xaaaabf586640]
> ../src/molds(+0x6faec) [0xaaaabf5bfaec]
> ../src/molds(+0x6fdf8) [0xaaaabf5bfdf8]
> ../src/molds(+0xc38cc) [0xaaaabf6138cc]
> ../src/molds(+0xc3c7c) [0xaaaabf613c7c]
> ../src/molds(+0xc3070) [0xaaaabf613070]
> ../src/molds(+0xca2ec) [0xaaaabf61a2ec]
> ../src/molds(+0xe6784) [0xaaaabf636784]
> ../src/molds(+0xe78bc) [0xaaaabf6378bc]
> ../src/molds(+0x16300) [0xaaaabf566300]
> /lib/aarch64-linux-gnu/libc.so.6(+0x2229c) [0xffffb7ad229c]
> /lib/aarch64-linux-gnu/libc.so.6(__libc_start_main+0x9c) [0xffffb7ad237c]
> ../src/molds(+0x165b0) [0xaaaabf5665b0]
make[1]: Leaving directory '/build/reproducible-path/molds-0.3.1'
create-stamp debian/debhelper-build-stamp
dh_prep
dh_auto_install --destdir=debian/molds/
dh_install
dh_installdocs
dh_installchangelogs
dh_installexamples
dh_lintian
dh_perl
dh_link
dh_strip_nondeterminism
dh_compress
dh_fixperms
dh_missing
dh_dwz -a
dh_strip -a
dh_makeshlibs -a
dh_shlibdeps -a
dpkg-shlibdeps: warning: diversions involved - output may be incorrect
diversion by libc6 from: /lib/ld-linux-aarch64.so.1
dpkg-shlibdeps: warning: diversions involved - output may be incorrect
diversion by libc6 to: /lib/ld-linux-aarch64.so.1.usr-is-merged
dh_installdeb
dh_gencontrol
dh_md5sums
dh_builddeb
dpkg-deb: building package 'molds' in '../molds_0.3.1-2_arm64.deb'.
dpkg-deb: building package 'molds-dbgsym' in '../molds-dbgsym_0.3.1-2_arm64.deb'.
dpkg-genbuildinfo --build=binary -O../molds_0.3.1-2_arm64.buildinfo
dpkg-genchanges --build=binary -O../molds_0.3.1-2_arm64.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/1540839/tmp/hooks/B01_cleanup starting
I: user script /srv/workspace/pbuilder/1540839/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/1540839 and its subdirectories
I: Current time: Tue Mar 17 09:35:43 +14 2026
I: pbuilder-time-stamp: 1773689743