I: pbuilder: network access will be disabled during build I: Current time: Sun Jul 19 18:06:58 -12 2020 I: pbuilder-time-stamp: 1595225218 I: Building the build Environment I: extracting base tarball [/var/cache/pbuilder/buster-reproducible-base.tgz] I: copying local configuration 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_0.3.1-1.dsc] I: copying [./molds_0.3.1.orig.tar.gz] I: copying [./molds_0.3.1-1.debian.tar.xz] I: Extracting source gpgv: unknown type of key resource 'trustedkeys.kbx' gpgv: keyblock resource '/var/lib/jenkins/.gnupg/trustedkeys.kbx': General error gpgv: Signature made Sun Oct 26 07:15:58 2014 -12 gpgv: using RSA key DC686A27B43481B0 gpgv: Can't check signature: No public key dpkg-source: warning: failed to verify signature on ./molds_0.3.1-1.dsc 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_0.3.1-1.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: using fakeroot in build. I: Installing the build-deps I: user script /srv/workspace/pbuilder/20700/tmp/hooks/D02_print_environment starting I: set BUILDDIR='/build' BUILDUSERGECOS='first user,first room,first work-phone,first home-phone,first other' BUILDUSERNAME='pbuilder1' BUILD_ARCH='arm64' DEBIAN_FRONTEND='noninteractive' DEB_BUILD_OPTIONS='buildinfo=+all reproducible=+all parallel=8' DISTRIBUTION='' HOME='/var/lib/jenkins' HOST_ARCH='arm64' IFS=' ' LANG='C' LANGUAGE='en_US:en' LC_ALL='C' MAIL='/var/mail/root' OPTIND='1' PATH='/usr/sbin:/usr/bin:/sbin:/bin:/usr/games' PBCURRENTCOMMANDLINEOPERATION='build' PBUILDER_OPERATION='build' PBUILDER_PKGDATADIR='/usr/share/pbuilder' PBUILDER_PKGLIBDIR='/usr/lib/pbuilder' PBUILDER_SYSCONFDIR='/etc' PPID='20700' PS1='# ' PS2='> ' PS4='+ ' PWD='/' SHELL='/bin/bash' SHLVL='2' SUDO_COMMAND='/usr/bin/timeout -k 18.1h 18h /usr/bin/ionice -c 3 /usr/bin/nice /usr/sbin/pbuilder --build --configfile /srv/reproducible-results/rbuild-debian/tmp.rjIF4yMI8D/pbuilderrc_iO2q --hookdir /etc/pbuilder/first-build-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/buster-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/tmp.rjIF4yMI8D/b1 --logfile b1/build.log molds_0.3.1-1.dsc' SUDO_GID='117' SUDO_UID='110' SUDO_USER='jenkins' TERM='unknown' TZ='/usr/share/zoneinfo/Etc/GMT+12' USER='root' USERNAME='root' _='/usr/bin/systemd-run' http_proxy='http://192.168.101.16:3128' I: uname -a Linux codethink-sled12-arm64 4.4.0-185-generic #215-Ubuntu SMP Mon Jun 8 21:55:24 UTC 2020 aarch64 GNU/Linux I: ls -l /bin total 4928 -rwxr-xr-x 1 root root 1216928 Apr 17 2019 bash -rwxr-xr-x 3 root root 34808 Jul 10 2019 bunzip2 -rwxr-xr-x 3 root root 34808 Jul 10 2019 bzcat lrwxrwxrwx 1 root root 6 Jul 10 2019 bzcmp -> bzdiff -rwxr-xr-x 1 root root 2227 Jul 10 2019 bzdiff lrwxrwxrwx 1 root root 6 Jul 10 2019 bzegrep -> bzgrep -rwxr-xr-x 1 root root 4877 Jun 24 2019 bzexe lrwxrwxrwx 1 root root 6 Jul 10 2019 bzfgrep -> bzgrep -rwxr-xr-x 1 root root 3641 Jul 10 2019 bzgrep -rwxr-xr-x 3 root root 34808 Jul 10 2019 bzip2 -rwxr-xr-x 1 root root 14264 Jul 10 2019 bzip2recover lrwxrwxrwx 1 root root 6 Jul 10 2019 bzless -> bzmore -rwxr-xr-x 1 root root 1297 Jul 10 2019 bzmore -rwxr-xr-x 1 root root 35576 Feb 28 2019 cat -rwxr-xr-x 1 root root 60256 Feb 28 2019 chgrp -rwxr-xr-x 1 root root 56096 Feb 28 2019 chmod -rwxr-xr-x 1 root root 64368 Feb 28 2019 chown -rwxr-xr-x 1 root root 134632 Feb 28 2019 cp -rwxr-xr-x 1 root root 129536 Jan 17 2019 dash -rwxr-xr-x 1 root root 97136 Feb 28 2019 date -rwxr-xr-x 1 root root 76736 Feb 28 2019 dd -rwxr-xr-x 1 root root 93752 Feb 28 2019 df -rwxr-xr-x 1 root root 138848 Feb 28 2019 dir -rwxr-xr-x 1 root root 75984 Jan 9 2019 dmesg lrwxrwxrwx 1 root root 8 Sep 26 2018 dnsdomainname -> hostname lrwxrwxrwx 1 root root 8 Sep 26 2018 domainname -> hostname -rwxr-xr-x 1 root root 31368 Feb 28 2019 echo -rwxr-xr-x 1 root root 28 Jan 7 2019 egrep -rwxr-xr-x 1 root root 27256 Feb 28 2019 false -rwxr-xr-x 1 root root 28 Jan 7 2019 fgrep -rwxr-xr-x 1 root root 68792 Jan 9 2019 findmnt -rwsr-xr-x 1 root root 34824 Apr 22 07:38 fusermount -rwxr-xr-x 1 root root 174304 Jan 7 2019 grep -rwxr-xr-x 2 root root 2345 Jan 5 2019 gunzip -rwxr-xr-x 1 root root 6375 Jan 5 2019 gzexe -rwxr-xr-x 1 root root 89656 Jan 5 2019 gzip -rwxr-xr-x 1 root root 18440 Sep 26 2018 hostname -rwxr-xr-x 1 root root 64472 Feb 28 2019 ln -rwxr-xr-x 1 root root 52544 Jul 26 2018 login -rwxr-xr-x 1 root root 138848 Feb 28 2019 ls -rwxr-xr-x 1 root root 108552 Jan 9 2019 lsblk -rwxr-xr-x 1 root root 76840 Feb 28 2019 mkdir -rwxr-xr-x 1 root root 64480 Feb 28 2019 mknod -rwxr-xr-x 1 root root 39736 Feb 28 2019 mktemp -rwxr-xr-x 1 root root 38840 Jan 9 2019 more -rwsr-xr-x 1 root root 47112 Jan 9 2019 mount -rwxr-xr-x 1 root root 14344 Jan 9 2019 mountpoint -rwxr-xr-x 1 root root 138736 Feb 28 2019 mv lrwxrwxrwx 1 root root 8 Sep 26 2018 nisdomainname -> hostname lrwxrwxrwx 1 root root 14 Feb 14 2019 pidof -> /sbin/killall5 -rwxr-xr-x 1 root root 35560 Feb 28 2019 pwd lrwxrwxrwx 1 root root 4 Apr 17 2019 rbash -> bash -rwxr-xr-x 1 root root 43712 Feb 28 2019 readlink -rwxr-xr-x 1 root root 68440 Feb 28 2019 rm -rwxr-xr-x 1 root root 39624 Feb 28 2019 rmdir -rwxr-xr-x 1 root root 19144 Jan 21 2019 run-parts -rwxr-xr-x 1 root root 114016 Dec 22 2018 sed lrwxrwxrwx 1 root root 4 Jul 17 20:26 sh -> dash -rwxr-xr-x 1 root root 31384 Feb 28 2019 sleep -rwxr-xr-x 1 root root 72480 Feb 28 2019 stty -rwsr-xr-x 1 root root 59424 Jan 9 2019 su -rwxr-xr-x 1 root root 31416 Feb 28 2019 sync -rwxr-xr-x 1 root root 449416 Apr 23 2019 tar -rwxr-xr-x 1 root root 10560 Jan 21 2019 tempfile -rwxr-xr-x 1 root root 88968 Feb 28 2019 touch -rwxr-xr-x 1 root root 27256 Feb 28 2019 true -rwxr-xr-x 1 root root 14264 Apr 22 07:38 ulockmgr_server -rwsr-xr-x 1 root root 30728 Jan 9 2019 umount -rwxr-xr-x 1 root root 31384 Feb 28 2019 uname -rwxr-xr-x 2 root root 2345 Jan 5 2019 uncompress -rwxr-xr-x 1 root root 138848 Feb 28 2019 vdir -rwxr-xr-x 1 root root 34824 Jan 9 2019 wdctl -rwxr-xr-x 1 root root 946 Jan 21 2019 which lrwxrwxrwx 1 root root 8 Sep 26 2018 ypdomainname -> hostname -rwxr-xr-x 1 root root 1983 Jan 5 2019 zcat -rwxr-xr-x 1 root root 1677 Jan 5 2019 zcmp -rwxr-xr-x 1 root root 5879 Jan 5 2019 zdiff -rwxr-xr-x 1 root root 29 Jan 5 2019 zegrep -rwxr-xr-x 1 root root 29 Jan 5 2019 zfgrep -rwxr-xr-x 1 root root 2080 Jan 5 2019 zforce -rwxr-xr-x 1 root root 7584 Jan 5 2019 zgrep -rwxr-xr-x 1 root root 2205 Jan 5 2019 zless -rwxr-xr-x 1 root root 1841 Jan 5 2019 zmore -rwxr-xr-x 1 root root 4552 Jan 5 2019 znew I: user script /srv/workspace/pbuilder/20700/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 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 (>= 7.0.50~), 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 ... 19168 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 (>= 7.0.50~); however: Package debhelper 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} bsdmainutils{a} ca-certificates{a} debhelper{a} dh-autoreconf{a} dh-strip-nondeterminism{a} dwz{a} file{a} gawk{a} gettext{a} gettext-base{a} groff-base{a} ibverbs-providers{a} intltool-debian{a} libarchive-zip-perl{a} libblas-dev{a} libblas3{a} libboost-atomic1.67-dev{a} libboost-atomic1.67.0{a} libboost-chrono1.67-dev{a} libboost-chrono1.67.0{a} libboost-date-time1.67-dev{a} libboost-date-time1.67.0{a} libboost-dev{a} libboost-mpi-dev{a} libboost-mpi1.67-dev{a} libboost-mpi1.67.0{a} libboost-serialization-dev{a} libboost-serialization1.67-dev{a} libboost-serialization1.67.0{a} libboost-system1.67-dev{a} libboost-thread-dev{a} libboost-thread1.67-dev{a} libboost-thread1.67.0{a} libboost1.67-dev{a} libbsd0{a} libcroco3{a} libedit2{a} libelf1{a} libevent-2.1-6{a} libevent-core-2.1-6{a} libevent-pthreads-2.1-6{a} libfile-stripnondeterminism-perl{a} libgfortran5{a} libglib2.0-0{a} libgssapi-krb5-2{a} libhwloc-dev{a} libhwloc-plugins{a} libhwloc5{a} libibverbs-dev{a} libibverbs1{a} libicu63{a} libk5crypto3{a} libkeyutils1{a} libkrb5-3{a} libkrb5support0{a} liblapacke{a} liblapacke-dev{a} libltdl-dev{a} libltdl7{a} libmagic-mgc{a} libmagic1{a} libncurses6{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-base{a} libopenblas-dev{a} libopenmpi-dev{a} libopenmpi3{a} libpciaccess0{a} libpipeline1{a} libpmix2{a} libreadline7{a} libruby2.5{a} libsigsegv2{a} libssl1.1{a} libtmglib-dev{a} libtmglib3{a} libtool{a} libuchardet0{a} libxml2{a} libyaml-0-2{a} m4{a} man-db{a} mpi-default-bin{a} mpi-default-dev{a} ocl-icd-libopencl1{a} openmpi-bin{a} openmpi-common{a} openssh-client{a} openssl{a} po-debconf{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-test-unit{a} ruby-xmlrpc{a} ruby2.5{a} rubygems-integration{a} sensible-utils{a} The following packages are RECOMMENDED but will NOT be installed: curl fonts-lato krb5-locales libarchive-cpio-perl libcoarrays-openmpi-dev libglib2.0-data libgpm2 libjs-jquery libmail-sendmail-perl lynx shared-mime-info wget xauth xdg-user-dirs zip 0 packages upgraded, 111 newly installed, 0 to remove and 0 not upgraded. Need to get 51.2 MB of archives. After unpacking 338 MB will be used. Writing extended state information... Get: 1 http://deb.debian.org/debian buster/main arm64 libbsd0 arm64 0.9.1-2 [97.4 kB] Get: 2 http://deb.debian.org/debian buster/main arm64 bsdmainutils arm64 11.1.2+b1 [185 kB] Get: 3 http://deb.debian.org/debian buster/main arm64 libuchardet0 arm64 0.0.6-3 [65.0 kB] Get: 4 http://deb.debian.org/debian buster/main arm64 groff-base arm64 1.22.4-3 [869 kB] Get: 5 http://deb.debian.org/debian buster/main arm64 libpipeline1 arm64 1.5.1-2 [29.8 kB] Get: 6 http://deb.debian.org/debian buster/main arm64 man-db arm64 2.8.5-2 [1258 kB] Get: 7 http://deb.debian.org/debian buster/main arm64 readline-common all 7.0-5 [70.6 kB] Get: 8 http://deb.debian.org/debian buster/main arm64 libreadline7 arm64 7.0-5 [134 kB] Get: 9 http://deb.debian.org/debian buster/main arm64 libsigsegv2 arm64 2.12-2 [32.3 kB] Get: 10 http://deb.debian.org/debian buster/main arm64 gawk arm64 1:4.2.1+dfsg-1 [628 kB] Get: 11 http://deb.debian.org/debian buster/main arm64 sensible-utils all 0.0.12 [15.8 kB] Get: 12 http://deb.debian.org/debian buster/main arm64 libmagic-mgc arm64 1:5.35-4+deb10u1 [242 kB] Get: 13 http://deb.debian.org/debian buster/main arm64 libmagic1 arm64 1:5.35-4+deb10u1 [115 kB] Get: 14 http://deb.debian.org/debian buster/main arm64 file arm64 1:5.35-4+deb10u1 [66.4 kB] Get: 15 http://deb.debian.org/debian buster/main arm64 gettext-base arm64 0.19.8.1-9 [120 kB] Get: 16 http://deb.debian.org/debian buster/main arm64 libedit2 arm64 3.1-20181209-1 [91.2 kB] Get: 17 http://deb.debian.org/debian buster/main arm64 libkeyutils1 arm64 1.6-6 [14.9 kB] Get: 18 http://deb.debian.org/debian buster/main arm64 libkrb5support0 arm64 1.17-3 [64.7 kB] Get: 19 http://deb.debian.org/debian buster/main arm64 libk5crypto3 arm64 1.17-3 [122 kB] Get: 20 http://deb.debian.org/debian buster/main arm64 libssl1.1 arm64 1.1.1d-0+deb10u3 [1382 kB] Get: 21 http://deb.debian.org/debian buster/main arm64 libkrb5-3 arm64 1.17-3 [353 kB] Get: 22 http://deb.debian.org/debian buster/main arm64 libgssapi-krb5-2 arm64 1.17-3 [150 kB] Get: 23 http://deb.debian.org/debian buster/main arm64 openssh-client arm64 1:7.9p1-10+deb10u2 [757 kB] Get: 24 http://deb.debian.org/debian buster/main arm64 m4 arm64 1.4.18-2 [198 kB] Get: 25 http://deb.debian.org/debian buster/main arm64 autoconf all 2.69-11 [341 kB] Get: 26 http://deb.debian.org/debian buster/main arm64 autotools-dev all 20180224.1 [77.0 kB] Get: 27 http://deb.debian.org/debian buster/main arm64 automake all 1:1.16.1-4 [771 kB] Get: 28 http://deb.debian.org/debian buster/main arm64 autopoint all 0.19.8.1-9 [434 kB] Get: 29 http://deb.debian.org/debian buster/main arm64 openssl arm64 1.1.1d-0+deb10u3 [823 kB] Get: 30 http://deb.debian.org/debian buster/main arm64 ca-certificates all 20190110 [157 kB] Get: 31 http://deb.debian.org/debian buster/main arm64 libtool all 2.4.6-9 [547 kB] Get: 32 http://deb.debian.org/debian buster/main arm64 dh-autoreconf all 19 [16.9 kB] Get: 33 http://deb.debian.org/debian buster/main arm64 libarchive-zip-perl all 1.64-1 [96.8 kB] Get: 34 http://deb.debian.org/debian buster/main arm64 libfile-stripnondeterminism-perl all 1.1.2-1 [19.8 kB] Get: 35 http://deb.debian.org/debian buster/main arm64 dh-strip-nondeterminism all 1.1.2-1 [13.0 kB] Get: 36 http://deb.debian.org/debian buster/main arm64 libelf1 arm64 0.176-1.1 [160 kB] Get: 37 http://deb.debian.org/debian buster/main arm64 dwz arm64 0.12-3 [71.7 kB] Get: 38 http://deb.debian.org/debian buster/main arm64 libglib2.0-0 arm64 2.58.3-2+deb10u2 [1185 kB] Get: 39 http://deb.debian.org/debian buster/main arm64 libicu63 arm64 63.1-6+deb10u1 [8151 kB] Get: 40 http://deb.debian.org/debian buster/main arm64 libxml2 arm64 2.9.4+dfsg1-7+b3 [623 kB] Get: 41 http://deb.debian.org/debian buster/main arm64 libcroco3 arm64 0.6.12-3 [140 kB] Get: 42 http://deb.debian.org/debian buster/main arm64 libncurses6 arm64 6.1+20181013-2+deb10u2 [92.6 kB] Get: 43 http://deb.debian.org/debian buster/main arm64 gettext arm64 0.19.8.1-9 [1261 kB] Get: 44 http://deb.debian.org/debian buster/main arm64 intltool-debian all 0.35.0+20060710.5 [26.8 kB] Get: 45 http://deb.debian.org/debian buster/main arm64 po-debconf all 1.0.21 [248 kB] Get: 46 http://deb.debian.org/debian buster/main arm64 debhelper all 12.1.1 [1016 kB] Get: 47 http://deb.debian.org/debian buster/main arm64 libnl-3-200 arm64 3.4.0-1 [54.9 kB] Get: 48 http://deb.debian.org/debian buster/main arm64 libnl-route-3-200 arm64 3.4.0-1 [134 kB] Get: 49 http://deb.debian.org/debian buster/main arm64 libibverbs1 arm64 22.1-1 [47.8 kB] Get: 50 http://deb.debian.org/debian buster/main arm64 ibverbs-providers arm64 22.1-1 [174 kB] Get: 51 http://deb.debian.org/debian buster/main arm64 libgfortran5 arm64 8.3.0-6 [298 kB] Get: 52 http://deb.debian.org/debian buster/main arm64 libblas3 arm64 3.8.0-2 [100 kB] Get: 53 http://deb.debian.org/debian buster/main arm64 libblas-dev arm64 3.8.0-2 [105 kB] Get: 54 http://deb.debian.org/debian buster/main arm64 libboost1.67-dev arm64 1.67.0-13+deb10u1 [8388 kB] Get: 55 http://deb.debian.org/debian buster/main arm64 libboost-atomic1.67.0 arm64 1.67.0-13+deb10u1 [226 kB] Get: 56 http://deb.debian.org/debian buster/main arm64 libboost-atomic1.67-dev arm64 1.67.0-13+deb10u1 [225 kB] Get: 57 http://deb.debian.org/debian buster/main arm64 libboost-chrono1.67.0 arm64 1.67.0-13+deb10u1 [233 kB] Get: 58 http://deb.debian.org/debian buster/main arm64 libboost-chrono1.67-dev arm64 1.67.0-13+deb10u1 [235 kB] Get: 59 http://deb.debian.org/debian buster/main arm64 libboost-date-time1.67.0 arm64 1.67.0-13+deb10u1 [238 kB] Get: 60 http://deb.debian.org/debian buster/main arm64 libboost-serialization1.67.0 arm64 1.67.0-13+deb10u1 [311 kB] Get: 61 http://deb.debian.org/debian buster/main arm64 libboost-serialization1.67-dev arm64 1.67.0-13+deb10u1 [358 kB] Get: 62 http://deb.debian.org/debian buster/main arm64 libboost-date-time1.67-dev arm64 1.67.0-13+deb10u1 [248 kB] Get: 63 http://deb.debian.org/debian buster/main arm64 libboost-dev arm64 1.67.0.1 [3864 B] Get: 64 http://deb.debian.org/debian buster/main arm64 libevent-2.1-6 arm64 2.1.8-stable-4 [150 kB] Get: 65 http://deb.debian.org/debian buster/main arm64 libevent-core-2.1-6 arm64 2.1.8-stable-4 [112 kB] Get: 66 http://deb.debian.org/debian buster/main arm64 libevent-pthreads-2.1-6 arm64 2.1.8-stable-4 [47.7 kB] Get: 67 http://deb.debian.org/debian buster/main arm64 libltdl7 arm64 2.4.6-9 [389 kB] Get: 68 http://deb.debian.org/debian buster/main arm64 libnuma1 arm64 2.0.12-1 [25.6 kB] Get: 69 http://deb.debian.org/debian buster/main arm64 libhwloc5 arm64 1.11.12-3 [97.9 kB] Get: 70 http://deb.debian.org/debian buster/main arm64 libpciaccess0 arm64 0.14-1 [51.0 kB] Get: 71 http://deb.debian.org/debian buster/main arm64 ocl-icd-libopencl1 arm64 2.2.12-2 [37.4 kB] Get: 72 http://deb.debian.org/debian buster/main arm64 libhwloc-plugins arm64 1.11.12-3 [16.9 kB] Get: 73 http://deb.debian.org/debian buster/main arm64 libpmix2 arm64 3.1.2-3 [455 kB] Get: 74 http://deb.debian.org/debian buster/main arm64 libopenmpi3 arm64 3.1.3-11 [1996 kB] Get: 75 http://deb.debian.org/debian buster/main arm64 libboost-mpi1.67.0 arm64 1.67.0-13+deb10u1 [268 kB] Get: 76 http://deb.debian.org/debian buster/main arm64 openmpi-common all 3.1.3-11 [165 kB] Get: 77 http://deb.debian.org/debian buster/main arm64 libnl-3-dev arm64 3.4.0-1 [98.2 kB] Get: 78 http://deb.debian.org/debian buster/main arm64 libnl-route-3-dev arm64 3.4.0-1 [162 kB] Get: 79 http://deb.debian.org/debian buster/main arm64 libibverbs-dev arm64 22.1-1 [356 kB] Get: 80 http://deb.debian.org/debian buster/main arm64 libnuma-dev arm64 2.0.12-1 [40.0 kB] Get: 81 http://deb.debian.org/debian buster/main arm64 libltdl-dev arm64 2.4.6-9 [162 kB] Get: 82 http://deb.debian.org/debian buster/main arm64 libhwloc-dev arm64 1.11.12-3 [165 kB] Get: 83 http://deb.debian.org/debian buster/main arm64 openmpi-bin arm64 3.1.3-11 [199 kB] Get: 84 http://deb.debian.org/debian buster/main arm64 libopenmpi-dev arm64 3.1.3-11 [974 kB] Get: 85 http://deb.debian.org/debian buster/main arm64 mpi-default-dev arm64 1.13 [5476 B] Get: 86 http://deb.debian.org/debian buster/main arm64 libboost-mpi1.67-dev arm64 1.67.0-13+deb10u1 [384 kB] Get: 87 http://deb.debian.org/debian buster/main arm64 libboost-mpi-dev arm64 1.67.0.1 [3732 B] Get: 88 http://deb.debian.org/debian buster/main arm64 libboost-serialization-dev arm64 1.67.0.1 [3876 B] Get: 89 http://deb.debian.org/debian buster/main arm64 libboost-system1.67-dev arm64 1.67.0-13+deb10u1 [231 kB] Get: 90 http://deb.debian.org/debian buster/main arm64 libboost-thread1.67.0 arm64 1.67.0-13+deb10u1 [264 kB] Get: 91 http://deb.debian.org/debian buster/main arm64 libboost-thread1.67-dev arm64 1.67.0-13+deb10u1 [270 kB] Get: 92 http://deb.debian.org/debian buster/main arm64 libboost-thread-dev arm64 1.67.0.1 [3672 B] Get: 93 http://deb.debian.org/debian buster/main arm64 libopenblas-base arm64 0.3.5+ds-3 [2341 kB] Get: 94 http://deb.debian.org/debian buster/main arm64 libtmglib3 arm64 3.8.0-2 [93.6 kB] Get: 95 http://deb.debian.org/debian buster/main arm64 liblapacke arm64 3.8.0-2 [327 kB] Get: 96 http://deb.debian.org/debian buster/main arm64 libopenblas-dev arm64 0.3.5+ds-3 [2150 kB] Get: 97 http://deb.debian.org/debian buster/main arm64 libtmglib-dev arm64 3.8.0-2 [94.9 kB] Get: 98 http://deb.debian.org/debian buster/main arm64 liblapacke-dev arm64 3.8.0-2 [303 kB] Get: 99 http://deb.debian.org/debian buster/main arm64 rubygems-integration all 1.11+deb10u1 [5212 B] Get: 100 http://deb.debian.org/debian buster/main arm64 ruby2.5 arm64 2.5.5-3+deb10u1 [400 kB] Get: 101 http://deb.debian.org/debian buster/main arm64 ruby arm64 1:2.5.1 [11.3 kB] Get: 102 http://deb.debian.org/debian buster/main arm64 rake all 12.3.1-3+deb10u1 [67.1 kB] Get: 103 http://deb.debian.org/debian buster/main arm64 ruby-did-you-mean all 1.2.1-1 [14.4 kB] Get: 104 http://deb.debian.org/debian buster/main arm64 ruby-minitest all 5.11.3-1 [54.8 kB] Get: 105 http://deb.debian.org/debian buster/main arm64 ruby-net-telnet all 0.1.1-2 [12.5 kB] Get: 106 http://deb.debian.org/debian buster/main arm64 ruby-power-assert all 1.1.1-1 [10.9 kB] Get: 107 http://deb.debian.org/debian buster/main arm64 ruby-test-unit all 3.2.8-1 [72.4 kB] Get: 108 http://deb.debian.org/debian buster/main arm64 ruby-xmlrpc all 0.3.0-2 [23.7 kB] Get: 109 http://deb.debian.org/debian buster/main arm64 libyaml-0-2 arm64 0.2.1-1 [41.4 kB] Get: 110 http://deb.debian.org/debian buster/main arm64 libruby2.5 arm64 2.5.5-3+deb10u1 [3304 kB] Get: 111 http://deb.debian.org/debian buster/main arm64 mpi-default-bin arm64 1.13 [4672 B] Fetched 51.2 MB in 8s (6730 kB/s) debconf: delaying package configuration, since apt-utils is not installed Selecting previously unselected package libbsd0:arm64. (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 19168 files and directories currently installed.) Preparing to unpack .../0-libbsd0_0.9.1-2_arm64.deb ... Unpacking libbsd0:arm64 (0.9.1-2) ... Selecting previously unselected package bsdmainutils. Preparing to unpack .../1-bsdmainutils_11.1.2+b1_arm64.deb ... Unpacking bsdmainutils (11.1.2+b1) ... Selecting previously unselected package libuchardet0:arm64. Preparing to unpack .../2-libuchardet0_0.0.6-3_arm64.deb ... Unpacking libuchardet0:arm64 (0.0.6-3) ... Selecting previously unselected package groff-base. Preparing to unpack .../3-groff-base_1.22.4-3_arm64.deb ... Unpacking groff-base (1.22.4-3) ... Selecting previously unselected package libpipeline1:arm64. Preparing to unpack .../4-libpipeline1_1.5.1-2_arm64.deb ... Unpacking libpipeline1:arm64 (1.5.1-2) ... Selecting previously unselected package man-db. Preparing to unpack .../5-man-db_2.8.5-2_arm64.deb ... Unpacking man-db (2.8.5-2) ... Selecting previously unselected package readline-common. Preparing to unpack .../6-readline-common_7.0-5_all.deb ... Unpacking readline-common (7.0-5) ... Selecting previously unselected package libreadline7:arm64. Preparing to unpack .../7-libreadline7_7.0-5_arm64.deb ... Unpacking libreadline7:arm64 (7.0-5) ... Selecting previously unselected package libsigsegv2:arm64. Preparing to unpack .../8-libsigsegv2_2.12-2_arm64.deb ... Unpacking libsigsegv2:arm64 (2.12-2) ... Setting up readline-common (7.0-5) ... Setting up libreadline7:arm64 (7.0-5) ... Setting up libsigsegv2:arm64 (2.12-2) ... Selecting previously unselected package gawk. (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 19835 files and directories currently installed.) Preparing to unpack .../000-gawk_1%3a4.2.1+dfsg-1_arm64.deb ... Unpacking gawk (1:4.2.1+dfsg-1) ... Selecting previously unselected package sensible-utils. Preparing to unpack .../001-sensible-utils_0.0.12_all.deb ... Unpacking sensible-utils (0.0.12) ... Selecting previously unselected package libmagic-mgc. Preparing to unpack .../002-libmagic-mgc_1%3a5.35-4+deb10u1_arm64.deb ... Unpacking libmagic-mgc (1:5.35-4+deb10u1) ... Selecting previously unselected package libmagic1:arm64. Preparing to unpack .../003-libmagic1_1%3a5.35-4+deb10u1_arm64.deb ... Unpacking libmagic1:arm64 (1:5.35-4+deb10u1) ... Selecting previously unselected package file. Preparing to unpack .../004-file_1%3a5.35-4+deb10u1_arm64.deb ... Unpacking file (1:5.35-4+deb10u1) ... Selecting previously unselected package gettext-base. Preparing to unpack .../005-gettext-base_0.19.8.1-9_arm64.deb ... Unpacking gettext-base (0.19.8.1-9) ... Selecting previously unselected package libedit2:arm64. Preparing to unpack .../006-libedit2_3.1-20181209-1_arm64.deb ... Unpacking libedit2:arm64 (3.1-20181209-1) ... Selecting previously unselected package libkeyutils1:arm64. Preparing to unpack .../007-libkeyutils1_1.6-6_arm64.deb ... Unpacking libkeyutils1:arm64 (1.6-6) ... Selecting previously unselected package libkrb5support0:arm64. Preparing to unpack .../008-libkrb5support0_1.17-3_arm64.deb ... Unpacking libkrb5support0:arm64 (1.17-3) ... Selecting previously unselected package libk5crypto3:arm64. Preparing to unpack .../009-libk5crypto3_1.17-3_arm64.deb ... Unpacking libk5crypto3:arm64 (1.17-3) ... Selecting previously unselected package libssl1.1:arm64. Preparing to unpack .../010-libssl1.1_1.1.1d-0+deb10u3_arm64.deb ... Unpacking libssl1.1:arm64 (1.1.1d-0+deb10u3) ... Selecting previously unselected package libkrb5-3:arm64. Preparing to unpack .../011-libkrb5-3_1.17-3_arm64.deb ... Unpacking libkrb5-3:arm64 (1.17-3) ... Selecting previously unselected package libgssapi-krb5-2:arm64. Preparing to unpack .../012-libgssapi-krb5-2_1.17-3_arm64.deb ... Unpacking libgssapi-krb5-2:arm64 (1.17-3) ... Selecting previously unselected package openssh-client. Preparing to unpack .../013-openssh-client_1%3a7.9p1-10+deb10u2_arm64.deb ... Unpacking openssh-client (1:7.9p1-10+deb10u2) ... Selecting previously unselected package m4. Preparing to unpack .../014-m4_1.4.18-2_arm64.deb ... Unpacking m4 (1.4.18-2) ... Selecting previously unselected package autoconf. Preparing to unpack .../015-autoconf_2.69-11_all.deb ... Unpacking autoconf (2.69-11) ... Selecting previously unselected package autotools-dev. Preparing to unpack .../016-autotools-dev_20180224.1_all.deb ... Unpacking autotools-dev (20180224.1) ... Selecting previously unselected package automake. Preparing to unpack .../017-automake_1%3a1.16.1-4_all.deb ... Unpacking automake (1:1.16.1-4) ... Selecting previously unselected package autopoint. Preparing to unpack .../018-autopoint_0.19.8.1-9_all.deb ... Unpacking autopoint (0.19.8.1-9) ... Selecting previously unselected package openssl. Preparing to unpack .../019-openssl_1.1.1d-0+deb10u3_arm64.deb ... Unpacking openssl (1.1.1d-0+deb10u3) ... Selecting previously unselected package ca-certificates. Preparing to unpack .../020-ca-certificates_20190110_all.deb ... Unpacking ca-certificates (20190110) ... Selecting previously unselected package libtool. Preparing to unpack .../021-libtool_2.4.6-9_all.deb ... Unpacking libtool (2.4.6-9) ... Selecting previously unselected package dh-autoreconf. Preparing to unpack .../022-dh-autoreconf_19_all.deb ... Unpacking dh-autoreconf (19) ... Selecting previously unselected package libarchive-zip-perl. Preparing to unpack .../023-libarchive-zip-perl_1.64-1_all.deb ... Unpacking libarchive-zip-perl (1.64-1) ... Selecting previously unselected package libfile-stripnondeterminism-perl. Preparing to unpack .../024-libfile-stripnondeterminism-perl_1.1.2-1_all.deb ... Unpacking libfile-stripnondeterminism-perl (1.1.2-1) ... Selecting previously unselected package dh-strip-nondeterminism. Preparing to unpack .../025-dh-strip-nondeterminism_1.1.2-1_all.deb ... Unpacking dh-strip-nondeterminism (1.1.2-1) ... Selecting previously unselected package libelf1:arm64. Preparing to unpack .../026-libelf1_0.176-1.1_arm64.deb ... Unpacking libelf1:arm64 (0.176-1.1) ... Selecting previously unselected package dwz. Preparing to unpack .../027-dwz_0.12-3_arm64.deb ... Unpacking dwz (0.12-3) ... Selecting previously unselected package libglib2.0-0:arm64. Preparing to unpack .../028-libglib2.0-0_2.58.3-2+deb10u2_arm64.deb ... Unpacking libglib2.0-0:arm64 (2.58.3-2+deb10u2) ... Selecting previously unselected package libicu63:arm64. Preparing to unpack .../029-libicu63_63.1-6+deb10u1_arm64.deb ... Unpacking libicu63:arm64 (63.1-6+deb10u1) ... Selecting previously unselected package libxml2:arm64. Preparing to unpack .../030-libxml2_2.9.4+dfsg1-7+b3_arm64.deb ... Unpacking libxml2:arm64 (2.9.4+dfsg1-7+b3) ... Selecting previously unselected package libcroco3:arm64. Preparing to unpack .../031-libcroco3_0.6.12-3_arm64.deb ... Unpacking libcroco3:arm64 (0.6.12-3) ... Selecting previously unselected package libncurses6:arm64. Preparing to unpack .../032-libncurses6_6.1+20181013-2+deb10u2_arm64.deb ... Unpacking libncurses6:arm64 (6.1+20181013-2+deb10u2) ... Selecting previously unselected package gettext. Preparing to unpack .../033-gettext_0.19.8.1-9_arm64.deb ... Unpacking gettext (0.19.8.1-9) ... Selecting previously unselected package intltool-debian. Preparing to unpack .../034-intltool-debian_0.35.0+20060710.5_all.deb ... Unpacking intltool-debian (0.35.0+20060710.5) ... Selecting previously unselected package po-debconf. Preparing to unpack .../035-po-debconf_1.0.21_all.deb ... Unpacking po-debconf (1.0.21) ... Selecting previously unselected package debhelper. Preparing to unpack .../036-debhelper_12.1.1_all.deb ... Unpacking debhelper (12.1.1) ... Selecting previously unselected package libnl-3-200:arm64. Preparing to unpack .../037-libnl-3-200_3.4.0-1_arm64.deb ... Unpacking libnl-3-200:arm64 (3.4.0-1) ... Selecting previously unselected package libnl-route-3-200:arm64. Preparing to unpack .../038-libnl-route-3-200_3.4.0-1_arm64.deb ... Unpacking libnl-route-3-200:arm64 (3.4.0-1) ... Selecting previously unselected package libibverbs1:arm64. Preparing to unpack .../039-libibverbs1_22.1-1_arm64.deb ... Unpacking libibverbs1:arm64 (22.1-1) ... Selecting previously unselected package ibverbs-providers:arm64. Preparing to unpack .../040-ibverbs-providers_22.1-1_arm64.deb ... Unpacking ibverbs-providers:arm64 (22.1-1) ... Selecting previously unselected package libgfortran5:arm64. Preparing to unpack .../041-libgfortran5_8.3.0-6_arm64.deb ... Unpacking libgfortran5:arm64 (8.3.0-6) ... Selecting previously unselected package libblas3:arm64. Preparing to unpack .../042-libblas3_3.8.0-2_arm64.deb ... Unpacking libblas3:arm64 (3.8.0-2) ... Selecting previously unselected package libblas-dev:arm64. Preparing to unpack .../043-libblas-dev_3.8.0-2_arm64.deb ... Unpacking libblas-dev:arm64 (3.8.0-2) ... Selecting previously unselected package libboost1.67-dev:arm64. Preparing to unpack .../044-libboost1.67-dev_1.67.0-13+deb10u1_arm64.deb ... Unpacking libboost1.67-dev:arm64 (1.67.0-13+deb10u1) ... Selecting previously unselected package libboost-atomic1.67.0:arm64. Preparing to unpack .../045-libboost-atomic1.67.0_1.67.0-13+deb10u1_arm64.deb ... Unpacking libboost-atomic1.67.0:arm64 (1.67.0-13+deb10u1) ... Selecting previously unselected package libboost-atomic1.67-dev:arm64. Preparing to unpack .../046-libboost-atomic1.67-dev_1.67.0-13+deb10u1_arm64.deb ... Unpacking libboost-atomic1.67-dev:arm64 (1.67.0-13+deb10u1) ... Selecting previously unselected package libboost-chrono1.67.0:arm64. Preparing to unpack .../047-libboost-chrono1.67.0_1.67.0-13+deb10u1_arm64.deb ... Unpacking libboost-chrono1.67.0:arm64 (1.67.0-13+deb10u1) ... Selecting previously unselected package libboost-chrono1.67-dev:arm64. Preparing to unpack .../048-libboost-chrono1.67-dev_1.67.0-13+deb10u1_arm64.deb ... Unpacking libboost-chrono1.67-dev:arm64 (1.67.0-13+deb10u1) ... Selecting previously unselected package libboost-date-time1.67.0:arm64. Preparing to unpack .../049-libboost-date-time1.67.0_1.67.0-13+deb10u1_arm64.deb ... Unpacking libboost-date-time1.67.0:arm64 (1.67.0-13+deb10u1) ... Selecting previously unselected package libboost-serialization1.67.0:arm64. Preparing to unpack .../050-libboost-serialization1.67.0_1.67.0-13+deb10u1_arm64.deb ... Unpacking libboost-serialization1.67.0:arm64 (1.67.0-13+deb10u1) ... Selecting previously unselected package libboost-serialization1.67-dev:arm64. Preparing to unpack .../051-libboost-serialization1.67-dev_1.67.0-13+deb10u1_arm64.deb ... Unpacking libboost-serialization1.67-dev:arm64 (1.67.0-13+deb10u1) ... Selecting previously unselected package libboost-date-time1.67-dev:arm64. Preparing to unpack .../052-libboost-date-time1.67-dev_1.67.0-13+deb10u1_arm64.deb ... Unpacking libboost-date-time1.67-dev:arm64 (1.67.0-13+deb10u1) ... Selecting previously unselected package libboost-dev:arm64. Preparing to unpack .../053-libboost-dev_1.67.0.1_arm64.deb ... Unpacking libboost-dev:arm64 (1.67.0.1) ... Selecting previously unselected package libevent-2.1-6:arm64. Preparing to unpack .../054-libevent-2.1-6_2.1.8-stable-4_arm64.deb ... Unpacking libevent-2.1-6:arm64 (2.1.8-stable-4) ... Selecting previously unselected package libevent-core-2.1-6:arm64. Preparing to unpack .../055-libevent-core-2.1-6_2.1.8-stable-4_arm64.deb ... Unpacking libevent-core-2.1-6:arm64 (2.1.8-stable-4) ... Selecting previously unselected package libevent-pthreads-2.1-6:arm64. Preparing to unpack .../056-libevent-pthreads-2.1-6_2.1.8-stable-4_arm64.deb ... Unpacking libevent-pthreads-2.1-6:arm64 (2.1.8-stable-4) ... Selecting previously unselected package libltdl7:arm64. Preparing to unpack .../057-libltdl7_2.4.6-9_arm64.deb ... Unpacking libltdl7:arm64 (2.4.6-9) ... Selecting previously unselected package libnuma1:arm64. Preparing to unpack .../058-libnuma1_2.0.12-1_arm64.deb ... Unpacking libnuma1:arm64 (2.0.12-1) ... Selecting previously unselected package libhwloc5:arm64. Preparing to unpack .../059-libhwloc5_1.11.12-3_arm64.deb ... Unpacking libhwloc5:arm64 (1.11.12-3) ... Selecting previously unselected package libpciaccess0:arm64. Preparing to unpack .../060-libpciaccess0_0.14-1_arm64.deb ... Unpacking libpciaccess0:arm64 (0.14-1) ... Selecting previously unselected package ocl-icd-libopencl1:arm64. Preparing to unpack .../061-ocl-icd-libopencl1_2.2.12-2_arm64.deb ... Unpacking ocl-icd-libopencl1:arm64 (2.2.12-2) ... Selecting previously unselected package libhwloc-plugins:arm64. Preparing to unpack .../062-libhwloc-plugins_1.11.12-3_arm64.deb ... Unpacking libhwloc-plugins:arm64 (1.11.12-3) ... Selecting previously unselected package libpmix2:arm64. Preparing to unpack .../063-libpmix2_3.1.2-3_arm64.deb ... Unpacking libpmix2:arm64 (3.1.2-3) ... Selecting previously unselected package libopenmpi3:arm64. Preparing to unpack .../064-libopenmpi3_3.1.3-11_arm64.deb ... Unpacking libopenmpi3:arm64 (3.1.3-11) ... Selecting previously unselected package libboost-mpi1.67.0. Preparing to unpack .../065-libboost-mpi1.67.0_1.67.0-13+deb10u1_arm64.deb ... Unpacking libboost-mpi1.67.0 (1.67.0-13+deb10u1) ... Selecting previously unselected package openmpi-common. Preparing to unpack .../066-openmpi-common_3.1.3-11_all.deb ... Unpacking openmpi-common (3.1.3-11) ... Selecting previously unselected package libnl-3-dev:arm64. Preparing to unpack .../067-libnl-3-dev_3.4.0-1_arm64.deb ... Unpacking libnl-3-dev:arm64 (3.4.0-1) ... Selecting previously unselected package libnl-route-3-dev:arm64. 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Setting up libopenblas-dev:arm64 (0.3.5+ds-3) ... update-alternatives: using /usr/lib/aarch64-linux-gnu/openblas/libblas.so to provide /usr/lib/aarch64-linux-gnu/libblas.so (libblas.so-aarch64-linux-gnu) in auto mode update-alternatives: using /usr/lib/aarch64-linux-gnu/openblas/liblapack.so to provide /usr/lib/aarch64-linux-gnu/liblapack.so (liblapack.so-aarch64-linux-gnu) in auto mode Setting up libboost-date-time1.67-dev:arm64 (1.67.0-13+deb10u1) ... Setting up libblas3:arm64 (3.8.0-2) ... Setting up libtmglib3:arm64 (3.8.0-2) ... Setting up bsdmainutils (11.1.2+b1) ... update-alternatives: using /usr/bin/bsd-write to provide /usr/bin/write (write) in auto mode update-alternatives: using /usr/bin/bsd-from to provide /usr/bin/from (from) in auto mode Setting up libgssapi-krb5-2:arm64 (1.17-3) ... Setting up libcroco3:arm64 (0.6.12-3) ... Setting up libboost-serialization-dev:arm64 (1.67.0.1) ... Setting up dwz (0.12-3) ... Setting up libnl-3-dev:arm64 (3.4.0-1) ... 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Setting up openmpi-bin (3.1.3-11) ... update-alternatives: using /usr/bin/mpirun.openmpi to provide /usr/bin/mpirun (mpirun) in auto mode update-alternatives: using /usr/bin/mpicc.openmpi to provide /usr/bin/mpicc (mpi) in auto mode Setting up libboost-thread-dev:arm64 (1.67.0.1) ... Setting up po-debconf (1.0.21) ... Setting up mpi-default-bin (1.13) ... Setting up libibverbs-dev:arm64 (22.1-1) ... Setting up libopenmpi-dev:arm64 (3.1.3-11) ... update-alternatives: using /usr/lib/aarch64-linux-gnu/openmpi/include to provide /usr/include/aarch64-linux-gnu/mpi (mpi-aarch64-linux-gnu) in auto mode Setting up mpi-default-dev (1.13) ... Setting up libboost-mpi1.67-dev (1.67.0-13+deb10u1) ... Setting up libboost-mpi-dev (1.67.0.1) ... Setting up dh-autoreconf (19) ... Setting up rake (12.3.1-3+deb10u1) ... Setting up dh-strip-nondeterminism (1.1.2-1) ... Setting up libruby2.5:arm64 (2.5.5-3+deb10u1) ... Setting up debhelper (12.1.1) ... Setting up ruby2.5 (2.5.5-3+deb10u1) ... Setting up ruby (1:2.5.1) ... Processing triggers for libc-bin (2.28-10) ... Processing triggers for ca-certificates (20190110) ... Updating certificates in /etc/ssl/certs... 0 added, 0 removed; done. Running hooks in /etc/ca-certificates/update.d... done. Reading package lists... Building dependency tree... Reading state information... Reading extended state information... Initializing package states... Writing extended state information... Building tag database... -> Finished parsing the build-deps Reading package lists... Building dependency tree... Reading state information... fakeroot is already the newest version (1.23-1). 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. I: Building the package I: Running cd /build/molds-0.3.1/ && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games" HOME="/nonexistent/first-build" dpkg-buildpackage -us -uc -b dpkg-buildpackage: info: source package molds dpkg-buildpackage: info: source version 0.3.1-1 dpkg-buildpackage: info: source distribution unstable dpkg-buildpackage: info: source changed by Michael Banck dpkg-source --before-build . dpkg-buildpackage: info: host architecture arm64 dpkg-source: warning: unknown information field 'Dm-Upload-Allowed' in input data in general section of control info file fakeroot debian/rules clean dh clean dh: Compatibility levels before 9 are deprecated (level 7 in use) debian/rules override_dh_auto_clean make[1]: Entering directory '/build/molds-0.3.1' (cd src; make -f Makefile_GNU clean) make[2]: Entering directory '/build/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 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]: Leaving directory '/build/molds-0.3.1/src' rm -f test/temp.dat make[1]: Leaving directory '/build/molds-0.3.1' dh_clean dh_clean: Compatibility levels before 9 are deprecated (level 7 in use) debian/rules build dh build dh: Compatibility levels before 9 are deprecated (level 7 in use) dh_update_autotools_config debian/rules override_dh_auto_build make[1]: Entering directory '/build/molds-0.3.1' (cd src; make -f Makefile_GNU) make[2]: Entering directory '/build/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 -fopenmp -O2 -fopenmp -c mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/PrintController.o base/PrintController.cpp -g -Wall -fopenmp -O2 -fopenmp -c mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/MolDSException.o base/MolDSException.cpp -g -Wall -fopenmp -O2 -fopenmp -c 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] 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] 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_oarchive]': /usr/include/boost/serialization/access.hpp:116:9: required from 'static void boost::serialization::access::serialize(Archive&, T&, unsigned int) [with Archive = boost::archive::text_oarchive; T = MolDS_base::MolDSException]' /usr/include/boost/serialization/serialization.hpp:68:22: required from 'void boost::serialization::serialize(Archive&, T&, unsigned int) [with Archive = boost::archive::text_oarchive; T = MolDS_base::MolDSException]' /usr/include/boost/serialization/serialization.hpp:126:14: required from 'void boost::serialization::serialize_adl(Archive&, T&, unsigned int) [with Archive = boost::archive::text_oarchive; T = MolDS_base::MolDSException]' /usr/include/boost/archive/detail/oserializer.hpp:153:40: required from 'void boost::archive::detail::oserializer::save_object_data(boost::archive::detail::basic_oarchive&, const void*) const [with Archive = boost::archive::text_oarchive; T = MolDS_base::MolDSException]' /usr/include/boost/archive/detail/oserializer.hpp:106:1: [ skipping 2 instantiation contexts, use -ftemplate-backtrace-limit=0 to disable ] /usr/include/boost/archive/detail/oserializer.hpp:315:22: required from 'static void boost::archive::detail::save_non_pointer_type::invoke(Archive&, const T&) [with T = MolDS_base::MolDSException; Archive = boost::archive::text_oarchive]' /usr/include/boost/archive/detail/oserializer.hpp:539:18: required from 'void boost::archive::save(Archive&, T&) [with Archive = boost::archive::text_oarchive; T = const MolDS_base::MolDSException]' /usr/include/boost/archive/detail/common_oarchive.hpp:71:22: required from 'void boost::archive::detail::common_oarchive::save_override(T&) [with T = const MolDS_base::MolDSException; Archive = boost::archive::text_oarchive]' /usr/include/boost/archive/basic_text_oarchive.hpp:83:9: required from 'void boost::archive::basic_text_oarchive::save_override(T&) [with T = const MolDS_base::MolDSException; Archive = boost::archive::text_oarchive]' /usr/include/boost/archive/detail/interface_oarchive.hpp:70:9: required from 'Archive& boost::archive::detail::interface_oarchive::operator<<(const T&) [with T = MolDS_base::MolDSException; Archive = boost::archive::text_oarchive]' base/MolDSException.cpp:164:16: required from here base/MolDSException.cpp:136:21: warning: comparison of integer expressions of different signedness: 'int' and 'size_t' {aka 'long unsigned int'} [-Wsign-compare] 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:116:9: required from 'static void boost::serialization::access::serialize(Archive&, T&, unsigned int) [with Archive = boost::archive::text_iarchive; T = MolDS_base::MolDSException]' /usr/include/boost/serialization/serialization.hpp:68:22: required from 'void boost::serialization::serialize(Archive&, T&, unsigned int) [with Archive = boost::archive::text_iarchive; T = MolDS_base::MolDSException]' /usr/include/boost/serialization/serialization.hpp:126:14: required from 'void boost::serialization::serialize_adl(Archive&, T&, unsigned int) [with Archive = boost::archive::text_iarchive; T = MolDS_base::MolDSException]' /usr/include/boost/archive/detail/iserializer.hpp:189:40: required from 'void boost::archive::detail::iserializer::load_object_data(boost::archive::detail::basic_iarchive&, void*, unsigned int) const [with Archive = boost::archive::text_iarchive; T = MolDS_base::MolDSException]' /usr/include/boost/archive/detail/iserializer.hpp:121:1: required from 'class boost::archive::detail::iserializer' /usr/include/boost/archive/detail/iserializer.hpp:370:31: [ skipping 7 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 = boost::archive::text_iarchive; T = MolDS_base::MolDSException*]' /usr/include/boost/archive/detail/common_iarchive.hpp:67:22: required from 'void boost::archive::detail::common_iarchive::load_override(T&) [with T = MolDS_base::MolDSException*; Archive = boost::archive::text_iarchive]' /usr/include/boost/archive/basic_text_iarchive.hpp:70:9: required from 'void boost::archive::basic_text_iarchive::load_override(T&) [with T = MolDS_base::MolDSException*; Archive = boost::archive::text_iarchive]' /usr/include/boost/archive/text_iarchive.hpp:82:52: required from 'void boost::archive::text_iarchive_impl::load_override(T&) [with T = MolDS_base::MolDSException*; Archive = boost::archive::text_iarchive]' /usr/include/boost/archive/detail/interface_iarchive.hpp:68:9: required from 'Archive& boost::archive::detail::interface_iarchive::operator>>(T&) [with T = MolDS_base::MolDSException*; Archive = boost::archive::text_iarchive]' base/MolDSException.cpp:171:10: required from here base/MolDSException.cpp:136:21: warning: comparison of integer expressions of different signedness: 'int' and 'size_t' {aka 'long unsigned int'} [-Wsign-compare] mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/MallocerFreer.o base/MallocerFreer.cpp -g -Wall -fopenmp -O2 -fopenmp -c mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/MpiProcess.o mpi/MpiProcess.cpp -g -Wall -fopenmp -O2 -fopenmp -c mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/AsyncCommunicator.o mpi/AsyncCommunicator.cpp -g -Wall -fopenmp -O2 -fopenmp -c mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Blas.o wrappers/Blas.cpp -g -Wall -fopenmp -O2 -fopenmp -c 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] 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=] 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:440:67: required from here wrappers/../base/MallocerFreer.h:77:7: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] catch(MolDSException ex){ ^~~~~ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Lapack.o wrappers/Lapack.cpp -g -Wall -fopenmp -O2 -fopenmp -c 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=] 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=] 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:119:74: required from here wrappers/../base/MallocerFreer.h:77:7: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] catch(MolDSException ex){ ^~~~~ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Utilities.o base/Utilities.cpp -g -Wall -fopenmp -O2 -fopenmp -c base/Utilities.cpp: In static member function 'static std::__cxx11::string MolDS_base::Utilities::TrimString(std::__cxx11::string)': base/Utilities.cpp:89:21: warning: comparison of integer expressions of different signedness: 'int' and 'std::__cxx11::basic_string::size_type' {aka 'long unsigned int'} [-Wsign-compare] for(int n = 0; n < str.length(); n++ ){ ~~^~~~~~~~~~~~~~ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/MathUtilities.o base/MathUtilities.cpp -g -Wall -fopenmp -O2 -fopenmp -c mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/EularAngle.o base/EularAngle.cpp -g -Wall -fopenmp -O2 -fopenmp -c mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Parameters.o base/Parameters.cpp -g -Wall -fopenmp -O2 -fopenmp -c mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Atom.o base/atoms/Atom.cpp -g -Wall -fopenmp -O2 -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=] 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::size_type' {aka 'long unsigned int'} and 'int' [-Wsign-compare] if(this->valence.size()<=valenceIndex){ ~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Hatom.o base/atoms/Hatom.cpp -g -Wall -fopenmp -O2 -fopenmp -c 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::size_type' {aka 'long unsigned int'} [-Wsign-compare] for(int i=0; ivalence.size();i++){ ~^~~~~~~~~~~~~~~~~~~~~ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Liatom.o base/atoms/Liatom.cpp -g -Wall -fopenmp -O2 -fopenmp -c 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::size_type' {aka 'long unsigned int'} [-Wsign-compare] for(int i=0; ivalence.size();i++){ ~^~~~~~~~~~~~~~~~~~~~~ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Catom.o base/atoms/Catom.cpp -g -Wall -fopenmp -O2 -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::size_type' {aka 'long unsigned int'} [-Wsign-compare] for(int i=0; ivalence.size();i++){ ~^~~~~~~~~~~~~~~~~~~~~ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Natom.o base/atoms/Natom.cpp -g -Wall -fopenmp -O2 -fopenmp -c 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::size_type' {aka 'long unsigned int'} [-Wsign-compare] for(int i=0; ivalence.size();i++){ ~^~~~~~~~~~~~~~~~~~~~~ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Oatom.o base/atoms/Oatom.cpp -g -Wall -fopenmp -O2 -fopenmp -c 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::size_type' {aka 'long unsigned int'} [-Wsign-compare] for(int i=0; ivalence.size();i++){ ~^~~~~~~~~~~~~~~~~~~~~ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Satom.o base/atoms/Satom.cpp -g -Wall -fopenmp -O2 -fopenmp -c 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::size_type' {aka 'long unsigned int'} [-Wsign-compare] for(int i=0; ivalence.size();i++){ ~^~~~~~~~~~~~~~~~~~~~~ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/EnvironmentalPointCharge.o base/atoms/mm/EnvironmentalPointCharge.cpp -g -Wall -fopenmp -O2 -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::size_type' {aka 'long unsigned int'} [-Wsign-compare] for(int i=0; ivalence.size();i++){ ~^~~~~~~~~~~~~~~~~~~~~ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/AtomFactory.o base/factories/AtomFactory.cpp -g -Wall -fopenmp -O2 -fopenmp -c mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Molecule.o base/Molecule.cpp -g -Wall -fopenmp -O2 -fopenmp -c 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=] 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::size_type' {aka 'long unsigned int'} [-Wsign-compare] for(int i=0; iatomVect->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::size_type' {aka 'long unsigned int'} [-Wsign-compare] for(int i=0; iatomVect->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::size_type' {aka 'long unsigned int'} [-Wsign-compare] for(int a=0; aatomVect->size(); a++){ ~^~~~~~~~~~~~~~~~~~~~~~~ base/Molecule.cpp:358:21: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] for(int b=a; batomVect->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::size_type' {aka 'long unsigned int'} [-Wsign-compare] for(int a=0; aepcVect->size(); a++){ ~^~~~~~~~~~~~~~~~~~~~~~ base/Molecule.cpp:377:21: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] for(int b=a; bepcVect->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::size_type' {aka 'long unsigned int'} [-Wsign-compare] for(int a=0; aatomVect->size(); a++){ ~^~~~~~~~~~~~~~~~~~~~~~~ base/Molecule.cpp:396:21: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] for(int b=0; bepcVect->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::size_type' {aka 'long unsigned int'} [-Wsign-compare] for(int i=0; iatomVect->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::size_type' {aka 'long unsigned int'} [-Wsign-compare] for(int i=0; iatomVect->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::size_type' {aka 'long unsigned int'} [-Wsign-compare] for(int i=0; iatomVect->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::size_type' {aka 'long unsigned int'} [-Wsign-compare] for(int a=0; aatomVect->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::size_type' {aka 'long unsigned int'} [-Wsign-compare] for(int a=0; aatomVect->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::size_type' {aka 'long unsigned int'} [-Wsign-compare] for(int a=0; aepcVect->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=] catch(MolDSException ex){ ^~ 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::size_type' {aka 'long unsigned int'} [-Wsign-compare] for(int a=0; aatomVect->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::size_type' {aka 'long unsigned int'} [-Wsign-compare] for(int i=0; iatomVect->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::size_type' {aka 'long unsigned int'} [-Wsign-compare] for(int i=0; iatomVect->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=] 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=] 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=] 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:110:90: required from here base/MallocerFreer.h:77:7: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 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:878:80: required from here 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::size_type' {aka 'long unsigned int'} [-Wsign-compare] for(molds_mpi_int i=0; i&, int, T*, MolDS_mpi::molds_mpi_int) const [with T = double; MolDS_mpi::molds_mpi_int = long int]': base/../mpi/MpiProcess.h:68:7: required from '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:878:80: required from here base/../mpi/MpiProcess.h:177:16: warning: narrowing conversion of 'num' from 'MolDS_mpi::molds_mpi_int' {aka 'long int'} to 'int' inside { } [-Wnarrowing] Chunk chunk = {origianlTag, 0, num}; ^~~~~ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/InputParser.o base/InputParser.cpp -g -Wall -fopenmp -O2 -fopenmp -c base/InputParser.cpp: In member function 'void MolDS_base::InputParser::AddInputTermsFromString(std::vector >&, std::__cxx11::string) const': base/InputParser.cpp:446:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::__cxx11::basic_string::size_type' {aka 'long unsigned int'} [-Wsign-compare] for(int i=0; i >::size_type' {aka 'long unsigned int'} [-Wsign-compare] for(int i=0; i::size_type' {aka 'long unsigned int'} [-Wsign-compare] for(int i=0; isize(); 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::size_type' {aka 'long unsigned int'} [-Wsign-compare] for(int i=0; isize(); 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::size_type' {aka 'long unsigned int'} [-Wsign-compare] for(int i=0; isize(); 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::size_type' {aka 'long unsigned int'} [-Wsign-compare] for(int i=0; isize(); i++){ ~^~~~~~~~~~~~~~~~~~ base/InputParser.cpp: In member function 'void MolDS_base::InputParser::OutputInputTerms(std::vector >) const': base/InputParser.cpp:1897:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector >::size_type' {aka 'long unsigned int'} [-Wsign-compare] for(int i=0; i)': base/loggers/MOLogger.cpp:96:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] for(int i=0; i) const': base/loggers/DensityLogger.cpp:111:21: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] for(int n=0; n(iz); ^ base/loggers/DensityLogger.cpp:136:26: warning: unused variable 'y' [-Wunused-variable] double y = origin[YAxis] + dy*static_cast(iy); ^ base/loggers/DensityLogger.cpp:134:23: warning: unused variable 'x' [-Wunused-variable] double x = origin[XAxis] + dx*static_cast(ix); ^ base/loggers/DensityLogger.cpp:156:31: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] catch(MolDSException ex){ ^~ base/loggers/DensityLogger.cpp:166:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 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:220:77: required from here base/loggers/../MallocerFreer.h:168:7: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 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:233:75: required from here base/loggers/../MallocerFreer.h:183:10: warning: unused variable 'p1d' [-Wunused-variable] T *p1d=NULL, **p2d=NULL, ***p3d=NULL,****p4d=NULL; ^~~ base/loggers/../MallocerFreer.h:183:22: warning: unused variable 'p2d' [-Wunused-variable] 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:156:10: 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]' base/loggers/DensityLogger.cpp:220:77: required from here base/loggers/../MallocerFreer.h:122:7: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] catch(MolDSException ex){ ^~~~~ 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:111:10: required from '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:156:10: 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]' base/loggers/DensityLogger.cpp:220:77: required from here base/loggers/../MallocerFreer.h:77:7: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] catch(MolDSException ex){ ^~~~~ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/HoleDensityLogger.o base/loggers/HoleDensityLogger.cpp -g -Wall -fopenmp -O2 -fopenmp -c mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/ParticleDensityLogger.o base/loggers/ParticleDensityLogger.cpp -g -Wall -fopenmp -O2 -fopenmp -c mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Cndo2.o cndo/Cndo2.cpp -g -Wall -fopenmp -O2 -fopenmp -c 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::size_type' {aka 'long unsigned int'} [-Wsign-compare] for(int j=0; jenableAtomTypes.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] 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] 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=] 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=] }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=] 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] 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=] 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=] 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=] 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=] 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=] catch(MolDSException ex){ ^~ 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] bool isSymmetricOverlapAOs = false; ^~~~~~~~~~~~~~~~~~~~~ cndo/Cndo2.cpp:3858:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 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=] catch(MolDSException ex){ ^~ cndo/Cndo2.cpp:3877:31: warning: unused variable 'rhsElectronicStructure' [-Wunused-variable] 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=] 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=] 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:289:84: required from here cndo/../base/MallocerFreer.h:77:7: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 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:303:84: required from here cndo/../base/MallocerFreer.h:122:7: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 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:1446:113: required from here cndo/../mpi/AsyncCommunicator.h:62:10: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] catch(MolDS_base::MolDSException ex){ ^~~~~ cndo/../mpi/AsyncCommunicator.h:32:11: warning: unused variable 'mpiRank' [-Wunused-variable] 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:1522:74: required from here 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::size_type' {aka 'long unsigned int'} [-Wsign-compare] for(molds_mpi_int i=0; i::size_type' {aka 'long unsigned int'} [-Wsign-compare] for(molds_mpi_int i=0; i::size_type' {aka 'long unsigned int'} [-Wsign-compare] for(molds_mpi_int i=0; i&, int, T*, MolDS_mpi::molds_mpi_int) const [with T = double; MolDS_mpi::molds_mpi_int = long int]': cndo/../mpi/MpiProcess.h:68:7: required from '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:1522:74: required from here cndo/../mpi/MpiProcess.h:177:16: warning: narrowing conversion of 'num' from 'MolDS_mpi::molds_mpi_int' {aka 'long int'} to 'int' inside { } [-Wnarrowing] Chunk chunk = {origianlTag, 0, num}; ^~~~~ cndo/../mpi/MpiProcess.h: In instantiation of 'void MolDS_mpi::MpiProcess::SplitMessage2Chunks(std::vector&, int, T*, MolDS_mpi::molds_mpi_int) const [with T = const double; MolDS_mpi::molds_mpi_int = long int]': cndo/../mpi/MpiProcess.h:39:7: 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]' cndo/../mpi/AsyncCommunicator.h:38:16: required from 'void MolDS_mpi::AsyncCommunicator::Run() [with T = double]' cndo/Cndo2.cpp:1446:113: required from here cndo/../mpi/MpiProcess.h:177:16: warning: narrowing conversion of 'num' from 'MolDS_mpi::molds_mpi_int' {aka 'long int'} to 'int' inside { } [-Wnarrowing] 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:2201:21: warning: 'piDirection' may be used uninitialized in this function [-Wmaybe-uninitialized] CartesianType piDirection; ^~~~~~~~~~~ cndo/Cndo2.cpp:2225:21: warning: 'piDirectionA' may be used uninitialized in this function [-Wmaybe-uninitialized] CartesianType piDirectionA; ^~~~~~~~~~~~ cndo/Cndo2.cpp:2249:21: warning: 'piDirectionB' may be used uninitialized in this function [-Wmaybe-uninitialized] CartesianType piDirectionB; ^~~~~~~~~~~~ cndo/Cndo2.cpp:3631:47: warning: 'anotherAxis' may be used uninitialized in this function [-Wmaybe-uninitialized] value *= -8.0*gauMultAB*dxyz[anotherAxis] ~~~~~~~~~~~~~~~~^ cndo/Cndo2.cpp:3103:94: warning: 'anotherAxis2' may be used uninitialized in this function [-Wmaybe-uninitialized] value *= -8.0*(gaussianExponentB*gaussianExponentB)*gaussianExponentA*dxyz[anotherAxis2]/(gauPlusAB*gauPlusAB*gauPlusAB); ~~~~~~~~~~~~~~~~~^ cndo/Cndo2.cpp:3102:46: warning: 'anotherAxis1' may be used uninitialized in this function [-Wmaybe-uninitialized] value = 0.5-gauMultAB*dxyz[anotherAxis1]*dxyz[anotherAxis1]/gauPlusAB; ~~~~~~~~~~~~~~~~~^ cndo/Cndo2.cpp:3052:93: warning: 'anotherAxis2' may be used uninitialized in this function [-Wmaybe-uninitialized] value *= 8.0*(gaussianExponentA*gaussianExponentA)*gaussianExponentB*dxyz[anotherAxis2]/(gauPlusAB*gauPlusAB*gauPlusAB); ~~~~~~~~~~~~~~~~~^ cndo/Cndo2.cpp:3051:46: warning: 'anotherAxis1' may be used uninitialized in this function [-Wmaybe-uninitialized] value = 0.5-gauMultAB*dxyz[anotherAxis1]*dxyz[anotherAxis1]/gauPlusAB; ~~~~~~~~~~~~~~~~~^ cndo/Cndo2.cpp:2882:44: warning: 'anotherAxis' may be used uninitialized in this function [-Wmaybe-uninitialized] *dxyz[axis]*(dxyz[anotherAxis]*dxyz[anotherAxis])/gauPlusAB; ~~~~~~~~~~~~~~~~^ cndo/Cndo2.cpp:2596:55: warning: 'dOrbital' may be used uninitialized in this function [-Wmaybe-uninitialized] double overlapAOs2 = this->GetGaussianOverlapAOs(atomTypeA, ~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~ valenceOrbitalA, ~~~~~~~~~~~~~~~~ gaussianExponentA, ~~~~~~~~~~~~~~~~~~ atomTypeB, ~~~~~~~~~~ dOrbital, ~~~~~~~~~ gaussianExponentB, ~~~~~~~~~~~~~~~~~~ dxyz[XAxis], ~~~~~~~~~~~~ dxyz[YAxis], ~~~~~~~~~~~~ dxyz[ZAxis], ~~~~~~~~~~~~ rAB, ~~~~ overlapSASB); ~~~~~~~~~~~~ cndo/Cndo2.cpp:2528:55: warning: 'dOrbital' may be used uninitialized in this function [-Wmaybe-uninitialized] double overlapAOs2 = this->GetGaussianOverlapAOs(atomTypeA, ~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~ dOrbital, ~~~~~~~~~ gaussianExponentA, ~~~~~~~~~~~~~~~~~~ atomTypeB, ~~~~~~~~~~ valenceOrbitalB, ~~~~~~~~~~~~~~~~ gaussianExponentB, ~~~~~~~~~~~~~~~~~~ dxyz[XAxis], ~~~~~~~~~~~~ dxyz[YAxis], ~~~~~~~~~~~~ dxyz[ZAxis], ~~~~~~~~~~~~ rAB, ~~~~ overlapSASB); ~~~~~~~~~~~~ cndo/Cndo2.cpp:2470:52: warning: 'anotherAxis2' may be used uninitialized in this function [-Wmaybe-uninitialized] value *= dxyz[anotherAxis1]*dxyz[anotherAxis2]; ~~~~~~~~~~~~~~~~~^ cndo/Cndo2.cpp:2470:33: warning: 'anotherAxis1' may be used uninitialized in this function [-Wmaybe-uninitialized] value *= dxyz[anotherAxis1]*dxyz[anotherAxis2]; ~~~~~~~~~~~~~~~~~^ cndo/Cndo2.cpp:2435:52: warning: 'anotherAxis2' may be used uninitialized in this function [-Wmaybe-uninitialized] value *= dxyz[anotherAxis1]*dxyz[anotherAxis2]; ~~~~~~~~~~~~~~~~~^ cndo/Cndo2.cpp:2435:33: warning: 'anotherAxis1' may be used uninitialized in this function [-Wmaybe-uninitialized] value *= dxyz[anotherAxis1]*dxyz[anotherAxis2]; ~~~~~~~~~~~~~~~~~^ cndo/Cndo2.cpp:2399:32: warning: 'anotherAxis' may be used uninitialized in this function [-Wmaybe-uninitialized] *dxyz[anotherAxis]*overlapSASB/(gauPlusAB*gauPlusAB*gauPlusAB); ~~~~~~~~~~~~~~~~^ cndo/Cndo2.cpp:2348:50: warning: 'anotherAxis' may be used uninitialized in this function [-Wmaybe-uninitialized] *gaussianExponentB*dxyz[anotherAxis]*overlapSASB/(gauPlusAB*gauPlusAB*gauPlusAB); ~~~~~~~~~~~~~~~~^ cndo/Cndo2.cpp:2169:55: warning: 'pOrbital' may be used uninitialized in this function [-Wmaybe-uninitialized] double overlapAOs2 = this->GetGaussianOverlapAOs(atomTypeA, ~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~ valenceOrbitalA, ~~~~~~~~~~~~~~~~ gaussianExponentA, ~~~~~~~~~~~~~~~~~~ atomTypeB, ~~~~~~~~~~ pOrbital, ~~~~~~~~~ gaussianExponentB, ~~~~~~~~~~~~~~~~~~ dxyz[XAxis], ~~~~~~~~~~~~ dxyz[YAxis], ~~~~~~~~~~~~ dxyz[ZAxis], ~~~~~~~~~~~~ rAB, ~~~~ overlapSASB); ~~~~~~~~~~~~ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Indo.o indo/Indo.cpp -g -Wall -fopenmp -O2 -fopenmp -c 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] Atom* atomA; ^~~~~ indo/Indo.cpp:198:10: warning: unused variable 'atomB' [-Wunused-variable] Atom* atomB;; ^~~~~ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/ZindoS.o zindo/ZindoS.cpp -g -Wall -fopenmp -O2 -fopenmp -c 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] double rAB = molecule.GetDistanceAtoms(atomA, atomB); ^~~ 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=] 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=] 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=] catch(MolDSException ex){ ^~ zindo/ZindoS.cpp:898:31: warning: unused variable 'rhsElectronicStructure' [-Wunused-variable] 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=] catch(MolDSException ex){ ^~ zindo/ZindoS.cpp:1095:8: warning: unused variable 'numberOcc' [-Wunused-variable] int numberOcc = this->molecule->GetTotalNumberValenceElectrons()/2; ^~~~~~~~~ zindo/ZindoS.cpp:1096:8: warning: unused variable 'numberActiveOcc' [-Wunused-variable] int numberActiveOcc = Parameters::GetInstance()->GetActiveOccCIS(); ^~~~~~~~~~~~~~~ zindo/ZindoS.cpp:1097:8: warning: unused variable 'numberActiveVir' [-Wunused-variable] 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=] catch(MolDSException ex){ ^~ zindo/ZindoS.cpp:1490:34: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] catch(MolDSException ex){ ^~ zindo/ZindoS.cpp:1528:34: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] catch(MolDSException ex){ ^~ zindo/ZindoS.cpp:1568:34: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] catch(MolDSException ex){ ^~ 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::size_type' {aka 'long unsigned int'} [-Wsign-compare] for(int k=0; ksize(); k++){ ~^~~~~~~~~~~~~~~~~~~ zindo/ZindoS.cpp:1685:31: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 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::size_type' {aka 'long unsigned int'} [-Wsign-compare] for(int k=0; ksize(); k++){ ~^~~~~~~~~~~~~~~~~~~ zindo/ZindoS.cpp:1728:31: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 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::size_type' {aka 'long unsigned int'} [-Wsign-compare] for(int k=0; ksize(); k++){ ~^~~~~~~~~~~~~~~~~~~ zindo/ZindoS.cpp:1780:31: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] catch(MolDSException ex){ ^~ zindo/ZindoS.cpp: In member function 'virtual void MolDS_zindo::ZindoS::OutputCISResults() const': zindo/ZindoS.cpp:1793:8: warning: unused variable 'numberActiveOcc' [-Wunused-variable] int numberActiveOcc = Parameters::GetInstance()->GetActiveOccCIS(); ^~~~~~~~~~~~~~~ zindo/ZindoS.cpp:1794:8: warning: unused variable 'numberActiveVir' [-Wunused-variable] int numberActiveVir = Parameters::GetInstance()->GetActiveVirCIS(); ^~~~~~~~~~~~~~~ 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::size_type' {aka 'long unsigned int'} [-Wsign-compare] for(int k=0; ksize(); 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::size_type' {aka 'long unsigned int'} [-Wsign-compare] for(int k=0; ksize(); k++){ ~^~~~~~~~~~~~~~~~~~~ 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=] catch(MolDSException ex){ ^~ 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=] catch(MolDSException ex){ ^~ zindo/ZindoS.cpp:2304:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] catch(MolDSException ex){ ^~ zindo/ZindoS.cpp:2133:8: warning: unused variable 'numberOcc' [-Wunused-variable] int numberOcc = Parameters::GetInstance()->GetActiveOccCIS(); ^~~~~~~~~ zindo/ZindoS.cpp:2134:8: warning: unused variable 'numberVir' [-Wunused-variable] 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=] catch(MolDSException ex){ ^~ zindo/ZindoS.cpp: In member function 'void MolDS_zindo::ZindoS::CalcEtaMatrixForce(const std::vector&)': zindo/ZindoS.cpp:2730:21: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] for(int n=0; n&)': zindo/ZindoS.cpp:2814:21: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] for(int n=0; n&, const std::vector&, int, int) const': zindo/ZindoS.cpp:2893:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] for(int i=0; i::size_type' {aka 'long unsigned int'} [-Wsign-compare] for(int i=0; i&, const std::vector&) const': zindo/ZindoS.cpp:3050:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] for(int i=0; i::size_type' {aka 'long unsigned int'} [-Wsign-compare] for(int i=0; imolecule->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=] catch(MolDSException ex){ ^~ zindo/ZindoS.cpp:3268:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] catch(MolDSException ex){ ^~ zindo/ZindoS.cpp: In member function 'void MolDS_zindo::ZindoS::CalcAuxiliaryVector(double*, const double*, const double* const*, const std::vector&, const std::vector&) const': zindo/ZindoS.cpp:3296:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] for(int i=0; i&) const': zindo/ZindoS.cpp:3342:34: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] catch(MolDSException ex){ ^~ zindo/ZindoS.cpp: In member function 'void MolDS_zindo::ZindoS::CalcKRDagerGammaRInvMatrix(double**, const std::vector&, const std::vector&) const': zindo/ZindoS.cpp:3403:34: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] catch(MolDSException ex){ ^~ zindo/ZindoS.cpp: In member function 'virtual void MolDS_zindo::ZindoS::CalcForce(const std::vector&)': zindo/ZindoS.cpp:3753:33: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] for(int n=0; n::size_type' {aka 'long unsigned int'} [-Wsign-compare] for(int n=0; nmolecule->GetDistanceAtoms(atomA, atomB); ^~~ zindo/ZindoS.cpp:3819:31: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] catch(MolDSException ex){ ^~ 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:97:65: required from here zindo/../base/MallocerFreer.h:183:10: warning: unused variable 'p1d' [-Wunused-variable] T *p1d=NULL, **p2d=NULL, ***p3d=NULL,****p4d=NULL; ^~~ zindo/../base/MallocerFreer.h:183:22: warning: unused variable 'p2d' [-Wunused-variable] 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:143:67: required from here zindo/../base/MallocerFreer.h:168:7: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 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:837:85: required from here zindo/../base/MallocerFreer.h:77:7: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 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:1104:119: required from here zindo/../base/MallocerFreer.h:122:7: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 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:1267:131: required from here 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::size_type' {aka 'long unsigned int'} [-Wsign-compare] for(molds_mpi_int i=0; i::size_type' {aka 'long unsigned int'} [-Wsign-compare] for(molds_mpi_int i=0; i::size_type' {aka 'long unsigned int'} [-Wsign-compare] for(molds_mpi_int i=0; iGetRank(); ^~~~~~~ In file included from zindo/ZindoS.cpp:39: 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; MolDS_mpi::molds_mpi_int = long int]': zindo/ZindoS.cpp:3843:116: required from here zindo/../mpi/MpiProcess.h:110:7: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] catch(MolDS_base::MolDSException ex){ ^~~~~ In file included from zindo/ZindoS.cpp:39: zindo/../mpi/MpiProcess.h: In instantiation of 'void MolDS_mpi::MpiProcess::SplitMessage2Chunks(std::vector&, int, T*, MolDS_mpi::molds_mpi_int) const [with T = double; MolDS_mpi::molds_mpi_int = long int]': zindo/../mpi/MpiProcess.h:53:7: 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]' zindo/ZindoS.cpp:1267:131: required from here zindo/../mpi/MpiProcess.h:177:16: warning: narrowing conversion of 'num' from 'MolDS_mpi::molds_mpi_int' {aka 'long int'} to 'int' inside { } [-Wnarrowing] Chunk chunk = {origianlTag, 0, num}; ^~~~~ zindo/../mpi/MpiProcess.h: In instantiation of 'void MolDS_mpi::MpiProcess::SplitMessage2Chunks(std::vector&, int, T*, MolDS_mpi::molds_mpi_int) const [with T = const double; MolDS_mpi::molds_mpi_int = long int]': zindo/../mpi/MpiProcess.h:39:7: 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]' zindo/ZindoS.cpp:1276:129: required from here zindo/../mpi/MpiProcess.h:177:16: warning: narrowing conversion of 'num' from 'MolDS_mpi::molds_mpi_int' {aka 'long int'} to 'int' inside { } [-Wnarrowing] In file included from zindo/ZindoS.cpp:39: 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; MolDS_mpi::molds_mpi_int = long int]': zindo/../mpi/MpiProcess.h:105:10: required from 'void MolDS_mpi::MpiProcess::AllReduce(T*, MolDS_mpi::molds_mpi_int, Op) [with T = double; Op = std::plus; MolDS_mpi::molds_mpi_int = long int]' zindo/ZindoS.cpp:3843:116: required from here 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::size_type' {aka 'long unsigned int'} [-Wsign-compare] for(molds_mpi_int i=0; i::size_type' {aka 'long unsigned int'} [-Wsign-compare] for(int k=0; k&, const std::vector&) const': mndo/Mndo.cpp:2090:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] catch(MolDSException ex){ ^~ mndo/Mndo.cpp: In member function 'void MolDS_mndo::Mndo::CalcStaticFirstOrderFocks(double**, const std::vector&, const std::vector&) const': mndo/Mndo.cpp:2114:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] catch(MolDSException ex){ ^~ mndo/Mndo.cpp: In member function 'void MolDS_mndo::Mndo::CalcStaticFirstOrderFock(double*, const std::vector&, const std::vector&, int, MolDS_base::CartesianType) const': mndo/Mndo.cpp:2192:27: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] for(int i=0; i::size_type' {aka 'long unsigned int'} [-Wsign-compare] if(i&, const std::vector&) const': mndo/Mndo.cpp:2393:17: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] if(i::size_type' {aka 'long unsigned int'} [-Wsign-compare] for(int i=0; i::size_type' {aka 'long unsigned int'} [-Wsign-compare] for(int j=0; j::size_type' {aka 'long unsigned int'} [-Wsign-compare] for(int j=0; j&)': mndo/Mndo.cpp:2757:33: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] for(int n=0; n::size_type' {aka 'long unsigned int'} [-Wsign-compare] for(int n=0; nGetHeadRank(); ^~~~~~~~~~~ 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=] catch(MolDSException ex){ ^~ mndo/Mndo.cpp:3693:8: warning: unused variable 'mpiHeadRank' [-Wunused-variable] int mpiHeadRank = MolDS_mpi::MpiProcess::GetInstance()->GetHeadRank(); ^~~~~~~~~~~ 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=] 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=] catch(MolDSException ex){ ^~ 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:99:54: required from here mndo/../base/MallocerFreer.h:183:10: warning: unused variable 'p1d' [-Wunused-variable] T *p1d=NULL, **p2d=NULL, ***p3d=NULL,****p4d=NULL; ^~~ mndo/../base/MallocerFreer.h:183:22: warning: unused variable 'p2d' [-Wunused-variable] T *p1d=NULL, **p2d=NULL, ***p3d=NULL,****p4d=NULL; ^~~ In file included from mndo/Mndo.cpp:34: 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:121:61: required from here mndo/../base/MallocerFreer.h:263:7: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] catch(MolDSException ex){ ^~~~~ In file included from mndo/Mndo.cpp:34: 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:134:56: required from here mndo/../base/MallocerFreer.h:168:7: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] catch(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:144:93: required from here mndo/../base/MallocerFreer.h:77:7: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 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:988:104: required from here 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::size_type' {aka 'long unsigned int'} [-Wsign-compare] for(molds_mpi_int i=0; i::size_type' {aka 'long unsigned int'} [-Wsign-compare] for(molds_mpi_int i=0; i::size_type' {aka 'long unsigned int'} [-Wsign-compare] for(molds_mpi_int i=0; i; MolDS_mpi::molds_mpi_int = long int]': mndo/Mndo.cpp:2852:116: required from here mndo/../mpi/MpiProcess.h:110:7: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 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:3577:113: required from here mndo/../mpi/AsyncCommunicator.h:62:10: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] catch(MolDS_base::MolDSException ex){ ^~~~~ mndo/../mpi/AsyncCommunicator.h:32:11: warning: unused variable 'mpiRank' [-Wunused-variable] int mpiRank = MolDS_mpi::MpiProcess::GetInstance()->GetRank(); ^~~~~~~ In file included from mndo/Mndo.cpp:37: mndo/../mpi/MpiProcess.h: In instantiation of 'void MolDS_mpi::MpiProcess::SplitMessage2Chunks(std::vector&, int, T*, MolDS_mpi::molds_mpi_int) const [with T = double; MolDS_mpi::molds_mpi_int = long int]': mndo/../mpi/MpiProcess.h:53:7: 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]' mndo/Mndo.cpp:988:104: required from here mndo/../mpi/MpiProcess.h:177:16: warning: narrowing conversion of 'num' from 'MolDS_mpi::molds_mpi_int' {aka 'long int'} to 'int' inside { } [-Wnarrowing] Chunk chunk = {origianlTag, 0, num}; ^~~~~ mndo/../mpi/MpiProcess.h: In instantiation of 'void MolDS_mpi::MpiProcess::SplitMessage2Chunks(std::vector&, int, T*, MolDS_mpi::molds_mpi_int) const [with T = const double; MolDS_mpi::molds_mpi_int = long int]': mndo/../mpi/MpiProcess.h:39:7: 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]' mndo/Mndo.cpp:997:102: required from here mndo/../mpi/MpiProcess.h:177:16: warning: narrowing conversion of 'num' from 'MolDS_mpi::molds_mpi_int' {aka 'long int'} to 'int' inside { } [-Wnarrowing] In file included from mndo/Mndo.cpp:37: 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; MolDS_mpi::molds_mpi_int = long int]': mndo/../mpi/MpiProcess.h:105:10: required from 'void MolDS_mpi::MpiProcess::AllReduce(T*, MolDS_mpi::molds_mpi_int, Op) [with T = double; Op = std::plus; MolDS_mpi::molds_mpi_int = long int]' mndo/Mndo.cpp:2852:116: required from here 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::size_type' {aka 'long unsigned int'} [-Wsign-compare] for(molds_mpi_int i=0; itheory); ^~~~~~ am1/Am1.cpp:148:11: warning: unused variable 'alphaB' [-Wunused-variable] 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] double alphaA = atomA.GetNddoAlpha(this->theory); ^~~~~~ am1/Am1.cpp:180:11: warning: unused variable 'alphaB' [-Wunused-variable] 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] double alphaA = atomA.GetNddoAlpha(this->theory); ^~~~~~ am1/Am1.cpp:221:11: warning: unused variable 'alphaB' [-Wunused-variable] double alphaB = atomB.GetNddoAlpha(this->theory); ^~~~~~ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Am1D.o am1/Am1D.cpp -g -Wall -fopenmp -O2 -fopenmp -c mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Pm3.o pm3/Pm3.cpp -g -Wall -fopenmp -O2 -fopenmp -c mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Pm3D.o pm3/Pm3D.cpp -g -Wall -fopenmp -O2 -fopenmp -c mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Pm3Pddg.o pm3/Pm3Pddg.cpp -g -Wall -fopenmp -O2 -fopenmp -c 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] double pddgExponent = -10.0; ^~~~~~~~~~~~ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/ElectronicStructureFactory.o base/factories/ElectronicStructureFactory.cpp -g -Wall -fopenmp -O2 -fopenmp -c mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/MD.o md/MD.cpp -g -Wall -fopenmp -O2 -fopenmp -c md/MD.cpp: In member function 'void MolDS_md::MD::DoMD()': md/MD.cpp:81:11: warning: unused variable 'time' [-Wunused-variable] 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::size_type' {aka 'long unsigned int'} [-Wsign-compare] for(int i=0; ienableTheoryTypes.size();i++){ ~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/MC.o mc/MC.cpp -g -Wall -fopenmp -O2 -fopenmp -c mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/RPMD.o rpmd/RPMD.cpp -g -Wall -fopenmp -O2 -fopenmp -c 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] double kB = Parameters::GetInstance()->GetBoltzmann(); ^~ rpmd/RPMD.cpp:171:8: warning: unused variable 'numAtom' [-Wunused-variable] 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::size_type' {aka 'long unsigned int'} [-Wsign-compare] for(int i=0; ienableGroundStateTheoryTypes.size();i++){ ~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ rpmd/RPMD.cpp:355:21: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] for(int i=0; ienableExcitedStateTheoryTypes.size();i++){ ~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/NASCO.o nasco/NASCO.cpp -g -Wall -fopenmp -O2 -fopenmp -c 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=] catch(MolDSException ex){ ^~ nasco/NASCO.cpp:93:11: warning: unused variable 'time' [-Wunused-variable] 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::size_type' {aka 'long unsigned int'} [-Wsign-compare] for(int i=0; ienableTheoryTypes.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:340:103: required from here nasco/../base/MallocerFreer.h:77:7: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] catch(MolDSException ex){ ^~~~~ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Optimizer.o optimization/Optimizer.cpp -g -Wall -fopenmp -O2 -fopenmp -c 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::size_type' {aka 'long unsigned int'} [-Wsign-compare] for(int i=0; ienableTheoryTypes.size();i++){ ~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/ConjugateGradient.o optimization/ConjugateGradient.cpp -g -Wall -fopenmp -O2 -fopenmp -c optimization/ConjugateGradient.cpp: In member function 'virtual void MolDS_optimization::ConjugateGradient::SearchMinimum(boost::shared_ptr, MolDS_base::Molecule&, double*, bool*) const': optimization/ConjugateGradient.cpp:122:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 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:91:113: required from here optimization/../base/MallocerFreer.h:77:7: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] catch(MolDSException ex){ ^~~~~ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/SteepestDescent.o optimization/SteepestDescent.cpp -g -Wall -fopenmp -O2 -fopenmp -c mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/BFGS.o optimization/BFGS.cpp -g -Wall -fopenmp -O2 -fopenmp -c optimization/BFGS.cpp: In member function 'virtual void MolDS_optimization::BFGS::SearchMinimum(boost::shared_ptr, MolDS_base::Molecule&, double*, bool*) const': optimization/BFGS.cpp:215:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] catch(MolDSException ex){ ^~ optimization/BFGS.cpp:123:13: warning: unused variable 'vectorOldCoordinates' [-Wunused-variable] 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=] 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=] 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=] 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:130:80: required from here optimization/../base/MallocerFreer.h:77:7: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] catch(MolDSException ex){ ^~~~~ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/GEDIIS.o optimization/GEDIIS.cpp -g -Wall -fopenmp -O2 -fopenmp -c optimization/GEDIIS.cpp: In member function 'virtual void MolDS_optimization::GEDIIS::SearchMinimum(boost::shared_ptr, MolDS_base::Molecule&, double*, bool*) const': optimization/GEDIIS.cpp:153:31: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] catch(MolDSException ex){ ^~ optimization/GEDIIS.cpp:237:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] catch(MolDSException ex){ ^~ optimization/GEDIIS.cpp:98:13: warning: unused variable 'vectorOldCoordinates' [-Wunused-variable] 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::size_type' {aka 'long unsigned int'} and 'const int' [-Wsign-compare] 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] double energy; ^~~~~~ optimization/GEDIIS.h:60:19: warning: 'int MolDS_optimization::GEDIIS::GEDIISHistory::Entry::numAtoms' [-Wreorder] int numAtoms; ^~~~~~~~ optimization/GEDIIS.cpp:287:1: warning: when initialized here [-Wreorder] 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=] 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:109:80: required from here optimization/../base/MallocerFreer.h:77:7: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] catch(MolDSException ex){ ^~~~~ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/OptimizerFactory.o base/factories/OptimizerFactory.cpp -g -Wall -fopenmp -O2 -fopenmp -c mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/MolDS.o base/MolDS.cpp -g -Wall -fopenmp -O2 -fopenmp -c 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=] 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=] 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=] 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=] 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=] 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=] 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=] 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=] 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=] 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=] catch(MolDSException ex){ ^~ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Main.o Main.cpp -g -Wall -fopenmp -O2 -fopenmp -c mpicxx -o molds -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 -lstdc++ -lm -lpthread -lgomp -L/usr/lib/lapack/ -llapacke -lmpi -lmpi_cxx -lboost_serialization -lboost_mpi -lboost_thread -lboost_system -lopenblas make[2]: Leaving directory '/build/molds-0.3.1/src' make[1]: Leaving directory '/build/molds-0.3.1' debian/rules override_dh_auto_test make[1]: Entering directory '/build/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: bbdddb73fd2d3b8af6010b398e9cb14a ../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 ^[\<\>] 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 ^[\<\>] 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 ^[\<\>] ------------------------------------------- ---------- 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: 3.074803e-10 8.367031e-09 > Error: 3.074732e-10 8.366837e-09 < Error: 2.730806e-09 7.430960e-08 > Error: 2.730813e-09 7.430980e-08 < Error: 4.810836e-09 1.309106e-07 > Error: 4.810868e-09 1.309114e-07 < Error: 7.500400e-09 2.040979e-07 > Error: 7.500393e-09 2.040977e-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: 3.074803e-10 8.367031e-09 > Error: 3.074945e-10 8.367417e-09 < Error: 1.227439e-09 3.340060e-08 > Error: 1.227454e-09 3.340098e-08 < Error: 2.730806e-09 7.430960e-08 > Error: 2.730827e-09 7.431018e-08 < Error: 4.810836e-09 1.309106e-07 > Error: 4.810875e-09 1.309116e-07 < Error: 7.500400e-09 2.040979e-07 > Error: 7.500393e-09 2.040977e-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: 3.074803e-10 8.367031e-09 > Error: 3.074732e-10 8.366837e-09 < Error: 2.730806e-09 7.430960e-08 > Error: 2.730813e-09 7.430980e-08 < Error: 4.810836e-09 1.309106e-07 > Error: 4.810854e-09 1.309110e-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: 2.668210e-07 7.260626e-06 > Error: 2.668210e-07 7.260627e-06 < Error: 2.675361e-07 7.280087e-06 > Error: 2.675362e-07 7.280088e-06 < Error: 2.198940e-07 5.983667e-06 > Error: 2.198940e-07 5.983668e-06 < Error: 2.970235e-07 8.082486e-06 > Error: 2.970235e-07 8.082487e-06 < Error: 2.892434e-07 7.870777e-06 > Error: 2.892435e-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: 2.675371e-07 7.280113e-06 > Error: 2.675371e-07 7.280114e-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 7.260633e-06 < Error: 2.675371e-07 7.280113e-06 > Error: 2.675371e-07 7.280114e-06 < Error: 2.198960e-07 5.983723e-06 > Error: 2.198961e-07 5.983724e-06 < Error: 2.970267e-07 8.082573e-06 > Error: 2.970267e-07 8.082574e-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: 2.675371e-07 7.280113e-06 > Error: 2.675371e-07 7.280114e-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: 3.499121e-10 9.521669e-09 < Error: 1.411196e-09 3.840092e-08 > Error: 1.409402e-09 3.835210e-08 < Error: 3.134435e-09 8.529300e-08 > Error: 3.128907e-09 8.514257e-08 < Error: 5.520974e-09 1.502345e-07 > Error: 5.521127e-09 1.502387e-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: 3.499121e-10 9.521669e-09 < Error: 1.411196e-09 3.840092e-08 > Error: 1.409395e-09 3.835190e-08 < Error: 3.134435e-09 8.529300e-08 > Error: 3.128907e-09 8.514257e-08 < Error: 5.520974e-09 1.502345e-07 > Error: 5.521112e-09 1.502383e-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: 3.499121e-10 9.521669e-09 < Error: 1.411196e-09 3.840092e-08 > Error: 1.409402e-09 3.835210e-08 < Error: 3.134435e-09 8.529300e-08 > Error: 3.128907e-09 8.514257e-08 < Error: 5.520974e-09 1.502345e-07 > Error: 5.521127e-09 1.502387e-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 < 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 1.792337e-04 -6.882499e-02 3.475501e-03 6.891292e-02 4.555668e-04 -1.749357e-01 8.833845e-03 1.751592e-01 < Error: 2.983714e-07 8.119164e-06 > Error: 2.983701e-07 8.119129e-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 8.017068e-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 6.237060e-06 < Total dipole moment: 7 -9.047348e-03 -3.118647e-02 -1.320478e-02 3.505448e-02 -2.299607e-02 -7.926811e-02 -3.356322e-02 8.909962e-02 > Total dipole moment: 7 -9.047349e-03 -3.118647e-02 -1.320478e-02 3.505448e-02 -2.299607e-02 -7.926811e-02 -3.356322e-02 8.909962e-02 < 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 8.302222e-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 3.930854e-05 1.932643e-02 -1.337968e-02 2.350592e-02 9.991237e-05 4.912290e-02 -3.400776e-02 5.974610e-02 < Error: 3.309167e-07 9.004774e-06 > Error: 3.309147e-07 9.004720e-06 < Total dipole moment: 12 1.668113e-03 -2.884029e-02 -2.594543e-02 3.882925e-02 4.239922e-03 -7.330473e-02 -6.594671e-02 9.869412e-02 > Total dipole moment: 12 1.668114e-03 -2.884029e-02 -2.594543e-02 3.882925e-02 4.239922e-03 -7.330473e-02 -6.594671e-02 9.869412e-02 < Total dipole moment: 35 2.200351e-04 1.941082e-02 -1.339465e-02 2.358485e-02 5.592735e-04 4.933740e-02 -3.404581e-02 5.994672e-02 > Total dipole moment: 35 2.200351e-04 1.941082e-02 -1.339465e-02 2.358485e-02 5.592736e-04 4.933740e-02 -3.404581e-02 5.994672e-02 < Total dipole moment: 40 4.528449e-02 -1.231365e-02 3.753600e-02 6.009378e-02 1.151017e-01 -3.129819e-02 9.540701e-02 1.527432e-01 > Total dipole moment: 40 4.528449e-02 -1.231365e-02 3.753600e-02 6.009378e-02 1.151017e-01 -3.129820e-02 9.540701e-02 1.527432e-01 < Electronic dipole moment: 39 5.755827e-03 -7.312945e-02 -1.290452e-01 1.484376e-01 1.462985e-02 -1.858766e-01 -3.280003e-01 3.772908e-01 > Electronic dipole moment: 39 5.755827e-03 -7.312945e-02 -1.290452e-01 1.484376e-01 1.462986e-02 -1.858766e-01 -3.280003e-01 3.772908e-01 < 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 -> 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: 3.183601e-07 8.663089e-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 < 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 1.792337e-04 -6.882499e-02 3.475501e-03 6.891292e-02 4.555668e-04 -1.749357e-01 8.833845e-03 1.751592e-01 < Error: 2.983714e-07 8.119164e-06 > Error: 2.983701e-07 8.119129e-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 6.237060e-06 < Total dipole moment: 7 -9.047348e-03 -3.118647e-02 -1.320478e-02 3.505448e-02 -2.299607e-02 -7.926811e-02 -3.356322e-02 8.909962e-02 > Total dipole moment: 7 -9.047349e-03 -3.118647e-02 -1.320478e-02 3.505448e-02 -2.299607e-02 -7.926811e-02 -3.356322e-02 8.909962e-02 < 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 8.302222e-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 3.930854e-05 1.932643e-02 -1.337968e-02 2.350592e-02 9.991237e-05 4.912290e-02 -3.400776e-02 5.974610e-02 < Error: 3.309167e-07 9.004774e-06 > Error: 3.309147e-07 9.004720e-06 < Total dipole moment: 12 1.668113e-03 -2.884029e-02 -2.594543e-02 3.882925e-02 4.239922e-03 -7.330473e-02 -6.594671e-02 9.869412e-02 > Total dipole moment: 12 1.668114e-03 -2.884029e-02 -2.594543e-02 3.882925e-02 4.239922e-03 -7.330473e-02 -6.594671e-02 9.869412e-02 < Total dipole moment: 35 2.200351e-04 1.941082e-02 -1.339465e-02 2.358485e-02 5.592735e-04 4.933740e-02 -3.404581e-02 5.994672e-02 > Total dipole moment: 35 2.200351e-04 1.941082e-02 -1.339465e-02 2.358485e-02 5.592736e-04 4.933740e-02 -3.404581e-02 5.994672e-02 < Total dipole moment: 40 4.528449e-02 -1.231365e-02 3.753600e-02 6.009378e-02 1.151017e-01 -3.129819e-02 9.540701e-02 1.527432e-01 > Total dipole moment: 40 4.528449e-02 -1.231365e-02 3.753600e-02 6.009378e-02 1.151017e-01 -3.129820e-02 9.540701e-02 1.527432e-01 < Electronic dipole moment: 39 5.755827e-03 -7.312945e-02 -1.290452e-01 1.484376e-01 1.462985e-02 -1.858766e-01 -3.280003e-01 3.772908e-01 > Electronic dipole moment: 39 5.755827e-03 -7.312945e-02 -1.290452e-01 1.484376e-01 1.462986e-02 -1.858766e-01 -3.280003e-01 3.772908e-01 < 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 -> 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: 3.183601e-07 8.663089e-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 < 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 1.792337e-04 -6.882499e-02 3.475501e-03 6.891292e-02 4.555668e-04 -1.749357e-01 8.833845e-03 1.751592e-01 < Error: 2.983714e-07 8.119164e-06 > Error: 2.983701e-07 8.119129e-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 8.017068e-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 6.237060e-06 < Total dipole moment: 7 -9.047348e-03 -3.118647e-02 -1.320478e-02 3.505448e-02 -2.299607e-02 -7.926811e-02 -3.356322e-02 8.909962e-02 > Total dipole moment: 7 -9.047349e-03 -3.118647e-02 -1.320478e-02 3.505448e-02 -2.299607e-02 -7.926811e-02 -3.356322e-02 8.909962e-02 < 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 8.302222e-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 3.930854e-05 1.932643e-02 -1.337968e-02 2.350592e-02 9.991237e-05 4.912290e-02 -3.400776e-02 5.974610e-02 < Error: 3.309167e-07 9.004774e-06 > Error: 3.309147e-07 9.004720e-06 < Total dipole moment: 12 1.668113e-03 -2.884029e-02 -2.594543e-02 3.882925e-02 4.239922e-03 -7.330473e-02 -6.594671e-02 9.869412e-02 > Total dipole moment: 12 1.668114e-03 -2.884029e-02 -2.594543e-02 3.882925e-02 4.239922e-03 -7.330473e-02 -6.594671e-02 9.869412e-02 < Total dipole moment: 35 2.200351e-04 1.941082e-02 -1.339465e-02 2.358485e-02 5.592735e-04 4.933740e-02 -3.404581e-02 5.994672e-02 > Total dipole moment: 35 2.200351e-04 1.941082e-02 -1.339465e-02 2.358485e-02 5.592736e-04 4.933740e-02 -3.404581e-02 5.994672e-02 < Total dipole moment: 40 4.528449e-02 -1.231365e-02 3.753600e-02 6.009378e-02 1.151017e-01 -3.129819e-02 9.540701e-02 1.527432e-01 > Total dipole moment: 40 4.528449e-02 -1.231365e-02 3.753600e-02 6.009378e-02 1.151017e-01 -3.129820e-02 9.540701e-02 1.527432e-01 < Electronic dipole moment: 39 5.755827e-03 -7.312945e-02 -1.290452e-01 1.484376e-01 1.462985e-02 -1.858766e-01 -3.280003e-01 3.772908e-01 > Electronic dipole moment: 39 5.755827e-03 -7.312945e-02 -1.290452e-01 1.484376e-01 1.462986e-02 -1.858766e-01 -3.280003e-01 3.772908e-01 < 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 -> 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: 3.183601e-07 8.663089e-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 8.119215e-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 6.236777e-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 8.119215e-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 6.236777e-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: 8.029915e-10 2.185068e-08 < Error: 1.819158e-09 4.950221e-08 > Error: 1.819084e-09 4.950018e-08 < Error: 3.230431e-09 8.790521e-08 > Error: 3.230417e-09 8.790482e-08 < Error: 5.011284e-09 1.363651e-07 > Error: 5.011255e-09 1.363643e-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: 2.012115e-10 5.475287e-09 < Error: 8.029879e-10 2.185059e-08 > Error: 8.029915e-10 2.185068e-08 < Error: 1.819158e-09 4.950221e-08 > Error: 1.819076e-09 4.949999e-08 < Error: 3.230431e-09 8.790521e-08 > Error: 3.230396e-09 8.790424e-08 < Error: 5.011284e-09 1.363651e-07 > Error: 5.011227e-09 1.363635e-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: 8.029915e-10 2.185068e-08 < Error: 1.819158e-09 4.950221e-08 > Error: 1.819084e-09 4.950018e-08 < Error: 3.230431e-09 8.790521e-08 > Error: 3.230417e-09 8.790482e-08 < Error: 5.011284e-09 1.363651e-07 > Error: 5.011255e-09 1.363643e-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: -1.943717e-07 -5.289165e-06 > Error: -1.943717e-07 -5.289164e-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: -1.493673e-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: -1.943717e-07 -5.289165e-06 > Error: -1.943717e-07 -5.289164e-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: 1.802380e-10 4.904566e-09 < Error: 7.215366e-10 1.963417e-08 > Error: 7.214229e-10 1.963107e-08 < Error: 1.636071e-09 4.452011e-08 > Error: 1.635993e-09 4.451798e-08 < Error: 2.906285e-09 7.908467e-08 > Error: 2.906182e-09 7.908187e-08 < Error: 4.507811e-09 1.226648e-07 > Error: 4.507712e-09 1.226621e-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: 1.802594e-10 4.905146e-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: 2.906175e-09 7.908168e-08 < Error: 4.507811e-09 1.226648e-07 > Error: 4.507733e-09 1.226626e-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: 1.802380e-10 4.904566e-09 < Error: 7.215366e-10 1.963417e-08 > Error: 7.214300e-10 1.963127e-08 < Error: 1.636071e-09 4.452011e-08 > Error: 1.635986e-09 4.451779e-08 < Error: 2.906285e-09 7.908467e-08 > Error: 2.906182e-09 7.908187e-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: -1.381871e-07 -3.760292e-06 < Error: -1.536693e-07 -4.181588e-06 > Error: -1.536695e-07 -4.181592e-06 < Error: -1.159956e-07 -3.156427e-06 > Error: -1.159958e-07 -3.156431e-06 < Error: -1.324453e-07 -3.604048e-06 > Error: -1.324453e-07 -3.604050e-06 < Error: -1.510670e-07 -4.110776e-06 > Error: -1.510671e-07 -4.110777e-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: -1.381871e-07 -3.760292e-06 < Error: -1.536693e-07 -4.181588e-06 > Error: -1.536694e-07 -4.181592e-06 < Error: -1.159956e-07 -3.156427e-06 > Error: -1.159958e-07 -3.156431e-06 < Error: -1.324453e-07 -3.604048e-06 > Error: -1.324453e-07 -3.604049e-06 < Error: -1.510670e-07 -4.110776e-06 > Error: -1.510671e-07 -4.110777e-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: -1.381871e-07 -3.760292e-06 < Error: -1.536693e-07 -4.181588e-06 > Error: -1.536695e-07 -4.181592e-06 < Error: -1.159956e-07 -3.156427e-06 > Error: -1.159958e-07 -3.156431e-06 < Error: -1.324453e-07 -3.604048e-06 > Error: -1.324453e-07 -3.604050e-06 < Error: -1.510670e-07 -4.110776e-06 > Error: -1.510671e-07 -4.110777e-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: -1.324459e-07 -3.604065e-06 > Error: -1.324459e-07 -3.604066e-06 < Error: -1.510680e-07 -4.110801e-06 > Error: -1.510680e-07 -4.110802e-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: -1.324459e-07 -3.604065e-06 > Error: -1.324459e-07 -3.604066e-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: -1.324459e-07 -3.604065e-06 > Error: -1.324459e-07 -3.604066e-06 < Error: -1.510680e-07 -4.110801e-06 > Error: -1.510680e-07 -4.110802e-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 < 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 < Energy difference: -9.285132e-07 [a.u.] > Energy difference: -9.285131e-07 [a.u.] 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 < Energy difference: -1.431517e-06 [a.u.] > Energy difference: -1.431516e-06 [a.u.] < Energy difference: -9.285132e-07 [a.u.] > Energy difference: -9.285131e-07 [a.u.] 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 ------------------------------------------------ ---- 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 = -6.340348e-07 < Energy difference: -6.340346e-07 [a.u.] > Energy difference: -6.340348e-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 < actual/expected energy change = 1.400875 > actual/expected energy change = 1.400874 < actual energy change = -9.018689e-07 > actual energy change = -9.018688e-07 < actual/expected energy change = 1.389589 > actual/expected energy change = 1.389588 < Energy difference: -9.018689e-07 [a.u.] > Energy difference: -9.018688e-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 < actual/expected energy change = 1.400728 > actual/expected energy change = 1.400729 < 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.] --------------------------------------------------- --------- 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 5.539533e-10 1.507396e-08 < Error 2.215110e-09 6.027669e-08 > Error 2.215074e-09 6.027572e-08 < Error 4.979285e-09 1.354943e-07 > Error 4.979242e-09 1.354932e-07 < Error 8.839990e-09 2.405503e-07 > Error 8.839997e-09 2.405505e-07 < Error 1.378834e-08 3.752030e-07 > Error 1.378832e-08 3.752024e-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 5.539107e-10 1.507280e-08 < Error 2.215110e-09 6.027669e-08 > Error 2.215074e-09 6.027572e-08 < Error 4.979285e-09 1.354943e-07 > Error 4.979206e-09 1.354922e-07 < Error 8.839990e-09 2.405503e-07 > Error 8.840018e-09 2.405511e-07 < Error 1.378834e-08 3.752030e-07 > Error 1.378830e-08 3.752018e-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 5.539533e-10 1.507396e-08 < Error 2.215110e-09 6.027669e-08 > Error 2.215074e-09 6.027572e-08 < Error 4.979285e-09 1.354943e-07 > Error 4.979242e-09 1.354932e-07 < Error 8.839990e-09 2.405503e-07 > Error 8.839997e-09 2.405505e-07 < Error 1.378834e-08 3.752030e-07 > Error 1.378832e-08 3.752024e-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 1.352873e-11 3.681385e-10 < Error 6.147616e-11 1.672865e-09 > Error 6.144774e-11 1.672091e-09 < Error 1.656701e-10 4.508150e-09 > Error 1.656488e-10 4.507570e-09 < Error 3.619363e-10 9.848866e-09 > Error 3.619078e-10 9.848092e-09 < Error 6.995009e-10 1.903454e-08 > Error 6.995222e-10 1.903512e-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 1.348610e-11 3.669784e-10 < Error 6.147616e-11 1.672865e-09 > Error 6.144063e-11 1.671898e-09 < Error 1.656701e-10 4.508150e-09 > Error 1.656275e-10 4.506990e-09 < Error 3.619363e-10 9.848866e-09 > Error 3.619007e-10 9.847899e-09 < Error 6.995009e-10 1.903454e-08 > Error 6.994867e-10 1.903415e-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 1.352873e-11 3.681385e-10 < Error 6.147616e-11 1.672865e-09 > Error 6.144774e-11 1.672091e-09 < Error 1.656701e-10 4.508150e-09 > Error 1.656488e-10 4.507570e-09 < Error 3.619363e-10 9.848866e-09 > Error 3.619078e-10 9.848092e-09 < Error 6.995009e-10 1.903454e-08 > Error 6.995222e-10 1.903512e-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: 7.976393e-10 2.170504e-08 < Error: 1.806463e-09 4.915674e-08 > Error: 1.806633e-09 4.916138e-08 < Error: 3.207925e-09 8.729277e-08 > Error: 3.207889e-09 8.729180e-08 < Error: 4.976553e-09 1.354200e-07 > Error: 4.976563e-09 1.354203e-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: 1.999094e-10 5.439856e-09 < Error: 7.976322e-10 2.170485e-08 > Error: 7.976393e-10 2.170504e-08 < Error: 1.806463e-09 4.915674e-08 > Error: 1.806612e-09 4.916080e-08 < Error: 3.207925e-09 8.729277e-08 > Error: 3.207896e-09 8.729200e-08 < Error: 4.976553e-09 1.354200e-07 > Error: 4.976556e-09 1.354201e-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: 7.976393e-10 2.170504e-08 < Error: 1.806463e-09 4.915674e-08 > Error: 1.806633e-09 4.916138e-08 < Error: 3.207925e-09 8.729277e-08 > Error: 3.207889e-09 8.729180e-08 < Error: 4.976553e-09 1.354200e-07 > Error: 4.976563e-09 1.354203e-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 ^[\<\>] 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 ^[\<\>] ------------------------------------------- ----- 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(+0x2adc4) [0xaaaac6f7cdc4] > ../src/molds(+0x2af64) [0xaaaac6f7cf64] > ../src/molds(+0x33508) [0xaaaac6f85508] > ../src/molds(+0x72760) [0xaaaac6fc4760] > ../src/molds(+0xb3ab4) [0xaaaac7005ab4] > ../src/molds(+0xb3d1c) [0xaaaac7005d1c] > ../src/molds(+0xb35e0) [0xaaaac70055e0] > ../src/molds(+0xb8708) [0xaaaac700a708] > ../src/molds(+0xcba04) [0xaaaac701da04] > ../src/molds(+0xcc660) [0xaaaac701e660] > ../src/molds(+0x27274) [0xaaaac6f79274] > /lib/aarch64-linux-gnu/libc.so.6(__libc_start_main+0xe4) [0xffff8ccd0d24] > ../src/molds(+0x27430) [0xaaaac6f79430] 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(+0x2adc4) [0xaaaad758edc4] > ../src/molds(+0x2af64) [0xaaaad758ef64] > ../src/molds(+0x33508) [0xaaaad7597508] > ../src/molds(+0x72760) [0xaaaad75d6760] > ../src/molds(+0xb3ab4) [0xaaaad7617ab4] > ../src/molds(+0xb3d1c) [0xaaaad7617d1c] > ../src/molds(+0xb35e0) [0xaaaad76175e0] > ../src/molds(+0xb8708) [0xaaaad761c708] > ../src/molds(+0xcba04) [0xaaaad762fa04] > ../src/molds(+0xcc660) [0xaaaad7630660] > ../src/molds(+0x27274) [0xaaaad758b274] > /lib/aarch64-linux-gnu/libc.so.6(__libc_start_main+0xe4) [0xffffb3260d24] > ../src/molds(+0x27430) [0xaaaad758b430] make[1]: Leaving directory '/build/molds-0.3.1' fakeroot debian/rules binary dh binary dh: Compatibility levels before 9 are deprecated (level 7 in use) dh_testroot dh_prep dh_install dh_install: Compatibility levels before 9 are deprecated (level 7 in use) dh_installdocs dh_installdocs: Compatibility levels before 9 are deprecated (level 7 in use) dh_installchangelogs dh_installchangelogs: Compatibility levels before 9 are deprecated (level 7 in use) dh_installexamples dh_installexamples: Compatibility levels before 9 are deprecated (level 7 in use) dh_lintian dh_lintian: Compatibility levels before 9 are deprecated (level 7 in use) dh_perl dh_link dh_link: Compatibility levels before 9 are deprecated (level 7 in use) dh_strip_nondeterminism dh_compress dh_compress: Compatibility levels before 9 are deprecated (level 7 in use) dh_fixperms dh_missing dh_missing: Compatibility levels before 9 are deprecated (level 7 in use) dh_strip dh_strip: Compatibility levels before 9 are deprecated (level 7 in use) dh_makeshlibs dh_shlibdeps dh_shlibdeps: Compatibility levels before 9 are deprecated (level 7 in use) dh_installdeb dh_installdeb: Compatibility levels before 9 are deprecated (level 7 in use) dh_gencontrol dpkg-gencontrol: warning: unknown information field 'Dm-Upload-Allowed' in input data in general section of control info file dpkg-gencontrol: warning: unknown information field 'Dm-Upload-Allowed' in input data in general section of control info file dh_md5sums dh_builddeb dpkg-deb: building package 'molds-dbgsym' in '../molds-dbgsym_0.3.1-1_arm64.deb'. dpkg-deb: building package 'molds' in '../molds_0.3.1-1_arm64.deb'. dpkg-genbuildinfo --build=binary dpkg-genchanges --build=binary >../molds_0.3.1-1_arm64.changes dpkg-genchanges: warning: unknown information field 'Dm-Upload-Allowed' in input data in general section of control info file dpkg-genchanges: info: binary-only upload (no source code included) dpkg-source --after-build . dpkg-source: warning: unknown information field 'Dm-Upload-Allowed' in input data in general section of control info file dpkg-buildpackage: info: binary-only upload (no source included) I: copying local configuration 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/20700 and its subdirectories I: Current time: Sun Jul 19 18:20:02 -12 2020 I: pbuilder-time-stamp: 1595226002