Fri Jun 9 21:49:23 UTC 2023 I: starting to build molds/bookworm/i386 on jenkins on '2023-06-09 21:49'
Fri Jun 9 21:49:23 UTC 2023 I: The jenkins build log is/was available at https://jenkins.debian.net/userContent/reproducible/debian/build_service/i386_6/769/console.log
Fri Jun 9 21:49:23 UTC 2023 I: Downloading source for bookworm/molds=0.3.1-1
--2023-06-09 21:49:23-- http://cdn-fastly.deb.debian.org/debian/pool/main/m/molds/molds_0.3.1-1.dsc
Connecting to 78.137.99.97:3128... connected.
Proxy request sent, awaiting response... 200 OK
Length: 2044 (2.0K) [text/prs.lines.tag]
Saving to: ‘molds_0.3.1-1.dsc’
0K . 100% 151M=0s
2023-06-09 21:49:23 (151 MB/s) - ‘molds_0.3.1-1.dsc’ saved [2044/2044]
Fri Jun 9 21:49:23 UTC 2023 I: molds_0.3.1-1.dsc
-----BEGIN PGP SIGNED MESSAGE-----
Hash: SHA1
Format: 3.0 (quilt)
Source: molds
Binary: molds
Architecture: any
Version: 0.3.1-1
Maintainer: Debichem Team <debichem-devel@lists.alioth.debian.org>
Uploaders: Michael Banck <mbanck@debian.org>
Homepage: http://en.sourceforge.jp/projects/molds/
Standards-Version: 3.9.6
Vcs-Browser: http://svn.debian.org/wsvn/debichem/unstable/molds/
Vcs-Svn: svn://svn.debian.org/svn/debichem/unstable/molds/
Build-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
Package-List:
molds deb science optional arch=any
Checksums-Sha1:
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de982b75023caeb6d9b344c2865d363e74b6a11b 4956 molds_0.3.1-1.debian.tar.xz
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7c0000486ca9ea89f84b8d3f85583990368a0bda02902959de530a8c0fe3cd22 4956 molds_0.3.1-1.debian.tar.xz
Files:
5b74e912bcda313c0b0c76930dd6a500 1048977 molds_0.3.1.orig.tar.gz
99ef53af3990e8113f8b5da7aeec4b34 4956 molds_0.3.1-1.debian.tar.xz
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Fri Jun 9 21:49:23 UTC 2023 I: Checking whether the package is not for us
Fri Jun 9 21:49:23 UTC 2023 I: Starting 1st build on remote node ionos6-i386.debian.net.
Fri Jun 9 21:49:23 UTC 2023 I: Preparing to do remote build '1' on ionos6-i386.debian.net.
Fri Jun 9 22:02:33 UTC 2023 I: Deleting $TMPDIR on ionos6-i386.debian.net.
I: pbuilder: network access will be disabled during build
I: Current time: Thu Jul 11 16:12:24 -12 2024
I: pbuilder-time-stamp: 1720757544
I: Building the build Environment
I: extracting base tarball [/var/cache/pbuilder/bookworm-reproducible-base.tgz]
I: copying local configuration
W: --override-config is not set; not updating apt.conf Read the manpage for details.
I: mounting /proc filesystem
I: mounting /sys filesystem
I: creating /{dev,run}/shm
I: mounting /dev/pts filesystem
I: redirecting /dev/ptmx to /dev/pts/ptmx
I: policy-rc.d already exists
I: using eatmydata during job
I: Copying source file
I: copying [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: 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: cannot verify inline signature for ./molds_0.3.1-1.dsc: no acceptable signature found
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/105513/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='i386'
DEBIAN_FRONTEND='noninteractive'
DEB_BUILD_OPTIONS='buildinfo=+all reproducible=+all parallel=16 '
DISTRIBUTION='bookworm'
HOME='/root'
HOST_ARCH='i386'
IFS='
'
INVOCATION_ID='87e2908aae3f46c0bdddbdacff5cd8a5'
LANG='C'
LANGUAGE='en_US:en'
LC_ALL='C'
LD_LIBRARY_PATH='/usr/lib/libeatmydata'
LD_PRELOAD='libeatmydata.so'
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='105513'
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/r-b-build.iyG6eHgX/pbuilderrc_0YvF --distribution bookworm --hookdir /etc/pbuilder/first-build-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/bookworm-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/r-b-build.iyG6eHgX/b1 --logfile b1/build.log molds_0.3.1-1.dsc'
SUDO_GID='112'
SUDO_UID='107'
SUDO_USER='jenkins'
TERM='unknown'
TZ='/usr/share/zoneinfo/Etc/GMT+12'
USER='root'
_='/usr/bin/systemd-run'
http_proxy='http://85.184.249.68:3128'
I: uname -a
Linux ionos6-i386 5.10.0-23-amd64 #1 SMP Debian 5.10.179-1 (2023-05-12) x86_64 GNU/Linux
I: ls -l /bin
total 6036
-rwxr-xr-x 1 root root 1408088 Apr 23 2023 bash
-rwxr-xr-x 3 root root 38404 Sep 18 2022 bunzip2
-rwxr-xr-x 3 root root 38404 Sep 18 2022 bzcat
lrwxrwxrwx 1 root root 6 Sep 18 2022 bzcmp -> bzdiff
-rwxr-xr-x 1 root root 2225 Sep 18 2022 bzdiff
lrwxrwxrwx 1 root root 6 Sep 18 2022 bzegrep -> bzgrep
-rwxr-xr-x 1 root root 4893 Nov 27 2021 bzexe
lrwxrwxrwx 1 root root 6 Sep 18 2022 bzfgrep -> bzgrep
-rwxr-xr-x 1 root root 3775 Sep 18 2022 bzgrep
-rwxr-xr-x 3 root root 38404 Sep 18 2022 bzip2
-rwxr-xr-x 1 root root 17892 Sep 18 2022 bzip2recover
lrwxrwxrwx 1 root root 6 Sep 18 2022 bzless -> bzmore
-rwxr-xr-x 1 root root 1297 Sep 18 2022 bzmore
-rwxr-xr-x 1 root root 42920 Sep 20 2022 cat
-rwxr-xr-x 1 root root 79816 Sep 20 2022 chgrp
-rwxr-xr-x 1 root root 67496 Sep 20 2022 chmod
-rwxr-xr-x 1 root root 79816 Sep 20 2022 chown
-rwxr-xr-x 1 root root 162024 Sep 20 2022 cp
-rwxr-xr-x 1 root root 136916 Jan 5 2023 dash
-rwxr-xr-x 1 root root 137160 Sep 20 2022 date
-rwxr-xr-x 1 root root 100364 Sep 20 2022 dd
-rwxr-xr-x 1 root root 108940 Sep 20 2022 df
-rwxr-xr-x 1 root root 162152 Sep 20 2022 dir
-rwxr-xr-x 1 root root 87760 Mar 22 2023 dmesg
lrwxrwxrwx 1 root root 8 Dec 19 2022 dnsdomainname -> hostname
lrwxrwxrwx 1 root root 8 Dec 19 2022 domainname -> hostname
-rwxr-xr-x 1 root root 38760 Sep 20 2022 echo
-rwxr-xr-x 1 root root 41 Jan 24 2023 egrep
-rwxr-xr-x 1 root root 34664 Sep 20 2022 false
-rwxr-xr-x 1 root root 41 Jan 24 2023 fgrep
-rwxr-xr-x 1 root root 84272 Mar 22 2023 findmnt
-rwsr-xr-x 1 root root 30240 Mar 22 2023 fusermount
-rwxr-xr-x 1 root root 218680 Jan 24 2023 grep
-rwxr-xr-x 2 root root 2346 Apr 9 2022 gunzip
-rwxr-xr-x 1 root root 6447 Apr 9 2022 gzexe
-rwxr-xr-x 1 root root 100952 Apr 9 2022 gzip
-rwxr-xr-x 1 root root 21916 Dec 19 2022 hostname
-rwxr-xr-x 1 root root 75756 Sep 20 2022 ln
-rwxr-xr-x 1 root root 55600 Mar 22 2023 login
-rwxr-xr-x 1 root root 162152 Sep 20 2022 ls
-rwxr-xr-x 1 root root 214568 Mar 22 2023 lsblk
-rwxr-xr-x 1 root root 96328 Sep 20 2022 mkdir
-rwxr-xr-x 1 root root 84008 Sep 20 2022 mknod
-rwxr-xr-x 1 root root 38792 Sep 20 2022 mktemp
-rwxr-xr-x 1 root root 63016 Mar 22 2023 more
-rwsr-xr-x 1 root root 58912 Mar 22 2023 mount
-rwxr-xr-x 1 root root 13856 Mar 22 2023 mountpoint
-rwxr-xr-x 1 root root 157932 Sep 20 2022 mv
lrwxrwxrwx 1 root root 8 Dec 19 2022 nisdomainname -> hostname
lrwxrwxrwx 1 root root 14 Apr 2 2023 pidof -> /sbin/killall5
-rwxr-xr-x 1 root root 38792 Sep 20 2022 pwd
lrwxrwxrwx 1 root root 4 Apr 23 2023 rbash -> bash
-rwxr-xr-x 1 root root 51080 Sep 20 2022 readlink
-rwxr-xr-x 1 root root 75720 Sep 20 2022 rm
-rwxr-xr-x 1 root root 51080 Sep 20 2022 rmdir
-rwxr-xr-x 1 root root 22308 Nov 2 2022 run-parts
-rwxr-xr-x 1 root root 133224 Jan 5 2023 sed
lrwxrwxrwx 1 root root 4 Jan 5 2023 sh -> dash
-rwxr-xr-x 1 root root 38760 Sep 20 2022 sleep
-rwxr-xr-x 1 root root 87976 Sep 20 2022 stty
-rwsr-xr-x 1 root root 83492 Mar 22 2023 su
-rwxr-xr-x 1 root root 38792 Sep 20 2022 sync
-rwxr-xr-x 1 root root 598456 Apr 6 2023 tar
-rwxr-xr-x 1 root root 13860 Nov 2 2022 tempfile
-rwxr-xr-x 1 root root 120776 Sep 20 2022 touch
-rwxr-xr-x 1 root root 34664 Sep 20 2022 true
-rwxr-xr-x 1 root root 17892 Mar 22 2023 ulockmgr_server
-rwsr-xr-x 1 root root 30236 Mar 22 2023 umount
-rwxr-xr-x 1 root root 38760 Sep 20 2022 uname
-rwxr-xr-x 2 root root 2346 Apr 9 2022 uncompress
-rwxr-xr-x 1 root root 162152 Sep 20 2022 vdir
-rwxr-xr-x 1 root root 71216 Mar 22 2023 wdctl
lrwxrwxrwx 1 root root 8 Dec 19 2022 ypdomainname -> hostname
-rwxr-xr-x 1 root root 1984 Apr 9 2022 zcat
-rwxr-xr-x 1 root root 1678 Apr 9 2022 zcmp
-rwxr-xr-x 1 root root 6460 Apr 9 2022 zdiff
-rwxr-xr-x 1 root root 29 Apr 9 2022 zegrep
-rwxr-xr-x 1 root root 29 Apr 9 2022 zfgrep
-rwxr-xr-x 1 root root 2081 Apr 9 2022 zforce
-rwxr-xr-x 1 root root 8103 Apr 9 2022 zgrep
-rwxr-xr-x 1 root root 2206 Apr 9 2022 zless
-rwxr-xr-x 1 root root 1842 Apr 9 2022 zmore
-rwxr-xr-x 1 root root 4577 Apr 9 2022 znew
I: user script /srv/workspace/pbuilder/105513/tmp/hooks/D02_print_environment finished
-> Attempting to satisfy build-dependencies
-> Creating pbuilder-satisfydepends-dummy package
Package: pbuilder-satisfydepends-dummy
Version: 0.invalid.0
Architecture: i386
Maintainer: Debian Pbuilder Team <pbuilder-maint@lists.alioth.debian.org>
Description: Dummy package to satisfy dependencies with aptitude - created by pbuilder
This package was created automatically by pbuilder to satisfy the
build-dependencies of the package being currently built.
Depends: debhelper (>= 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 ... 19599 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} bsdextrautils{a} ca-certificates{a} debhelper{a} dh-autoreconf{a} dh-strip-nondeterminism{a} dwz{a} file{a} gawk{a} gettext{a} gettext-base{a} gfortran-12{a} groff-base{a} ibverbs-providers{a} intltool-debian{a} libarchive-zip-perl{a} libblas-dev{a} libblas3{a} libboost-atomic1.74-dev{a} libboost-atomic1.74.0{a} libboost-chrono1.74-dev{a} libboost-chrono1.74.0{a} libboost-date-time1.74-dev{a} libboost-date-time1.74.0{a} libboost-dev{a} libboost-mpi-dev{a} libboost-mpi1.74-dev{a} libboost-mpi1.74.0{a} libboost-serialization-dev{a} libboost-serialization1.74-dev{a} libboost-serialization1.74.0{a} libboost-system1.74-dev{a} libboost-system1.74.0{a} libboost-thread-dev{a} libboost-thread1.74-dev{a} libboost-thread1.74.0{a} libboost1.74-dev{a} libbsd0{a} libcbor0.8{a} libdebhelper-perl{a} libedit2{a} libelf1{a} libevent-2.1-7{a} libevent-core-2.1-7{a} libevent-dev{a} libevent-extra-2.1-7{a} libevent-openssl-2.1-7{a} libevent-pthreads-2.1-7{a} libfabric1{a} libfido2-1{a} libfile-stripnondeterminism-perl{a} libgfortran-12-dev{a} libgfortran5{a} libhwloc-dev{a} libhwloc-plugins{a} libhwloc15{a} libibverbs-dev{a} libibverbs1{a} libicu72{a} libjs-jquery{a} libjs-jquery-ui{a} liblapacke{a} liblapacke-dev{a} libltdl-dev{a} libltdl7{a} libmagic-mgc{a} libmagic1{a} libmunge2{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-dev{a} libopenblas-pthread-dev{a} libopenblas0{a} libopenblas0-pthread{a} libopenmpi-dev{a} libopenmpi3{a} libpciaccess0{a} libpipeline1{a} libpmix-dev{a} libpmix2{a} libpsm-infinipath1{a} librdmacm1{a} libreadline8{a} libruby{a} libruby3.1{a} libsigsegv2{a} libsub-override-perl{a} libtmglib-dev{a} libtmglib3{a} libtool{a} libuchardet0{a} libx11-6{a} libx11-data{a} libxau6{a} libxcb1{a} libxdmcp6{a} libxext6{a} libxml2{a} libxnvctrl0{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-net-telnet{a} ruby-rubygems{a} ruby-sdbm{a} ruby-webrick{a} ruby-xmlrpc{a} ruby3.1{a} rubygems-integration{a} sensible-utils{a} zlib1g-dev{a}
The following packages are RECOMMENDED but will NOT be installed:
curl fonts-lato javascript-common libarchive-cpio-perl libcoarrays-openmpi-dev libgpm2 libmail-sendmail-perl lynx wget xauth zip
0 packages upgraded, 130 newly installed, 0 to remove and 0 not upgraded.
Need to get 77.2 MB of archives. After unpacking 457 MB will be used.
Writing extended state information...
Get: 1 http://deb.debian.org/debian bookworm/main i386 readline-common all 8.2-1.3 [69.0 kB]
Get: 2 http://deb.debian.org/debian bookworm/main i386 libreadline8 i386 8.2-1.3 [171 kB]
Get: 3 http://deb.debian.org/debian bookworm/main i386 libsigsegv2 i386 2.14-1 [37.5 kB]
Get: 4 http://deb.debian.org/debian bookworm/main i386 gawk i386 1:5.2.1-2 [680 kB]
Get: 5 http://deb.debian.org/debian bookworm/main i386 sensible-utils all 0.0.17+nmu1 [19.0 kB]
Get: 6 http://deb.debian.org/debian bookworm/main i386 openssl i386 3.0.9-1 [1420 kB]
Get: 7 http://deb.debian.org/debian bookworm/main i386 ca-certificates all 20230311 [153 kB]
Get: 8 http://deb.debian.org/debian bookworm/main i386 libmagic-mgc i386 1:5.44-3 [305 kB]
Get: 9 http://deb.debian.org/debian bookworm/main i386 libmagic1 i386 1:5.44-3 [114 kB]
Get: 10 http://deb.debian.org/debian bookworm/main i386 file i386 1:5.44-3 [42.5 kB]
Get: 11 http://deb.debian.org/debian bookworm/main i386 gettext-base i386 0.21-12 [162 kB]
Get: 12 http://deb.debian.org/debian bookworm/main i386 libuchardet0 i386 0.0.7-1 [67.9 kB]
Get: 13 http://deb.debian.org/debian bookworm/main i386 groff-base i386 1.22.4-10 [932 kB]
Get: 14 http://deb.debian.org/debian bookworm/main i386 bsdextrautils i386 2.38.1-5+b1 [90.3 kB]
Get: 15 http://deb.debian.org/debian bookworm/main i386 libpipeline1 i386 1.5.7-1 [40.0 kB]
Get: 16 http://deb.debian.org/debian bookworm/main i386 man-db i386 2.11.2-2 [1397 kB]
Get: 17 http://deb.debian.org/debian bookworm/main i386 libbsd0 i386 0.11.7-2 [121 kB]
Get: 18 http://deb.debian.org/debian bookworm/main i386 libedit2 i386 3.1-20221030-2 [97.2 kB]
Get: 19 http://deb.debian.org/debian bookworm/main i386 libcbor0.8 i386 0.8.0-2+b1 [29.8 kB]
Get: 20 http://deb.debian.org/debian bookworm/main i386 libfido2-1 i386 1.12.0-2+b1 [87.0 kB]
Get: 21 http://deb.debian.org/debian bookworm/main i386 openssh-client i386 1:9.2p1-2 [1004 kB]
Get: 22 http://deb.debian.org/debian bookworm/main i386 m4 i386 1.4.19-3 [294 kB]
Get: 23 http://deb.debian.org/debian bookworm/main i386 autoconf all 2.71-3 [332 kB]
Get: 24 http://deb.debian.org/debian bookworm/main i386 autotools-dev all 20220109.1 [51.6 kB]
Get: 25 http://deb.debian.org/debian bookworm/main i386 automake all 1:1.16.5-1.3 [823 kB]
Get: 26 http://deb.debian.org/debian bookworm/main i386 autopoint all 0.21-12 [495 kB]
Get: 27 http://deb.debian.org/debian bookworm/main i386 libdebhelper-perl all 13.11.4 [81.2 kB]
Get: 28 http://deb.debian.org/debian bookworm/main i386 libtool all 2.4.7-5 [517 kB]
Get: 29 http://deb.debian.org/debian bookworm/main i386 dh-autoreconf all 20 [17.1 kB]
Get: 30 http://deb.debian.org/debian bookworm/main i386 libarchive-zip-perl all 1.68-1 [104 kB]
Get: 31 http://deb.debian.org/debian bookworm/main i386 libsub-override-perl all 0.09-4 [9304 B]
Get: 32 http://deb.debian.org/debian bookworm/main i386 libfile-stripnondeterminism-perl all 1.13.1-1 [19.4 kB]
Get: 33 http://deb.debian.org/debian bookworm/main i386 dh-strip-nondeterminism all 1.13.1-1 [8620 B]
Get: 34 http://deb.debian.org/debian bookworm/main i386 libelf1 i386 0.188-2.1 [179 kB]
Get: 35 http://deb.debian.org/debian bookworm/main i386 dwz i386 0.15-1 [118 kB]
Get: 36 http://deb.debian.org/debian bookworm/main i386 libicu72 i386 72.1-3 [9541 kB]
Get: 37 http://deb.debian.org/debian bookworm/main i386 libxml2 i386 2.9.14+dfsg-1.2 [720 kB]
Get: 38 http://deb.debian.org/debian bookworm/main i386 gettext i386 0.21-12 [1311 kB]
Get: 39 http://deb.debian.org/debian bookworm/main i386 intltool-debian all 0.35.0+20060710.6 [22.9 kB]
Get: 40 http://deb.debian.org/debian bookworm/main i386 po-debconf all 1.0.21+nmu1 [248 kB]
Get: 41 http://deb.debian.org/debian bookworm/main i386 debhelper all 13.11.4 [942 kB]
Get: 42 http://deb.debian.org/debian bookworm/main i386 libgfortran5 i386 12.2.0-14 [698 kB]
Get: 43 http://deb.debian.org/debian bookworm/main i386 libgfortran-12-dev i386 12.2.0-14 [761 kB]
Get: 44 http://deb.debian.org/debian bookworm/main i386 gfortran-12 i386 12.2.0-14 [10.5 MB]
Get: 45 http://deb.debian.org/debian bookworm/main i386 libnl-3-200 i386 3.7.0-0.2+b1 [66.2 kB]
Get: 46 http://deb.debian.org/debian bookworm/main i386 libnl-route-3-200 i386 3.7.0-0.2+b1 [196 kB]
Get: 47 http://deb.debian.org/debian bookworm/main i386 libibverbs1 i386 44.0-2 [65.8 kB]
Get: 48 http://deb.debian.org/debian bookworm/main i386 ibverbs-providers i386 44.0-2 [368 kB]
Get: 49 http://deb.debian.org/debian bookworm/main i386 libblas3 i386 3.11.0-2 [139 kB]
Get: 50 http://deb.debian.org/debian bookworm/main i386 libblas-dev i386 3.11.0-2 [151 kB]
Get: 51 http://deb.debian.org/debian bookworm/main i386 libboost1.74-dev i386 1.74.0+ds1-21 [9508 kB]
Get: 52 http://deb.debian.org/debian bookworm/main i386 libboost-atomic1.74.0 i386 1.74.0+ds1-21 [221 kB]
Get: 53 http://deb.debian.org/debian bookworm/main i386 libboost-atomic1.74-dev i386 1.74.0+ds1-21 [222 kB]
Get: 54 http://deb.debian.org/debian bookworm/main i386 libboost-chrono1.74.0 i386 1.74.0+ds1-21 [230 kB]
Get: 55 http://deb.debian.org/debian bookworm/main i386 libboost-chrono1.74-dev i386 1.74.0+ds1-21 [237 kB]
Get: 56 http://deb.debian.org/debian bookworm/main i386 libboost-date-time1.74.0 i386 1.74.0+ds1-21 [218 kB]
Get: 57 http://deb.debian.org/debian bookworm/main i386 libboost-serialization1.74.0 i386 1.74.0+ds1-21 [325 kB]
Get: 58 http://deb.debian.org/debian bookworm/main i386 libboost-serialization1.74-dev i386 1.74.0+ds1-21 [368 kB]
Get: 59 http://deb.debian.org/debian bookworm/main i386 libboost-date-time1.74-dev i386 1.74.0+ds1-21 [226 kB]
Get: 60 http://deb.debian.org/debian bookworm/main i386 libboost-dev i386 1.74.0.3 [4548 B]
Get: 61 http://deb.debian.org/debian bookworm/main i386 libevent-core-2.1-7 i386 2.1.12-stable-8 [139 kB]
Get: 62 http://deb.debian.org/debian bookworm/main i386 libevent-pthreads-2.1-7 i386 2.1.12-stable-8 [53.7 kB]
Get: 63 http://deb.debian.org/debian bookworm/main i386 libpsm-infinipath1 i386 3.3+20.604758e7-6.2 [177 kB]
Get: 64 http://deb.debian.org/debian bookworm/main i386 librdmacm1 i386 44.0-2 [74.6 kB]
Get: 65 http://deb.debian.org/debian bookworm/main i386 libfabric1 i386 1.17.0-3 [538 kB]
Get: 66 http://deb.debian.org/debian bookworm/main i386 libhwloc15 i386 2.9.0-1 [168 kB]
Get: 67 http://deb.debian.org/debian bookworm/main i386 libmunge2 i386 0.5.15-2 [20.3 kB]
Get: 68 http://deb.debian.org/debian bookworm/main i386 libpciaccess0 i386 0.17-2 [53.4 kB]
Get: 69 http://deb.debian.org/debian bookworm/main i386 libxau6 i386 1:1.0.9-1 [20.0 kB]
Get: 70 http://deb.debian.org/debian bookworm/main i386 libxdmcp6 i386 1:1.1.2-3 [26.7 kB]
Get: 71 http://deb.debian.org/debian bookworm/main i386 libxcb1 i386 1.15-1 [148 kB]
Get: 72 http://deb.debian.org/debian bookworm/main i386 libx11-data all 2:1.8.4-2 [292 kB]
Get: 73 http://deb.debian.org/debian bookworm/main i386 libx11-6 i386 2:1.8.4-2 [782 kB]
Get: 74 http://deb.debian.org/debian bookworm/main i386 libxext6 i386 2:1.3.4-1+b1 [55.3 kB]
Get: 75 http://deb.debian.org/debian bookworm/main i386 libxnvctrl0 i386 525.85.05-1 [13.3 kB]
Get: 76 http://deb.debian.org/debian bookworm/main i386 ocl-icd-libopencl1 i386 2.3.1-1 [45.4 kB]
Get: 77 http://deb.debian.org/debian bookworm/main i386 libhwloc-plugins i386 2.9.0-1 [17.8 kB]
Get: 78 http://deb.debian.org/debian bookworm/main i386 libpmix2 i386 4.2.2-1+b1 [652 kB]
Get: 79 http://deb.debian.org/debian bookworm/main i386 libopenmpi3 i386 4.1.4-3+b1 [2183 kB]
Get: 80 http://deb.debian.org/debian bookworm/main i386 libboost-mpi1.74.0 i386 1.74.0+ds1-21 [260 kB]
Get: 81 http://deb.debian.org/debian bookworm/main i386 openmpi-common all 4.1.4-3 [167 kB]
Get: 82 http://deb.debian.org/debian bookworm/main i386 libnl-3-dev i386 3.7.0-0.2+b1 [109 kB]
Get: 83 http://deb.debian.org/debian bookworm/main i386 libnl-route-3-dev i386 3.7.0-0.2+b1 [226 kB]
Get: 84 http://deb.debian.org/debian bookworm/main i386 libibverbs-dev i386 44.0-2 [683 kB]
Get: 85 http://deb.debian.org/debian bookworm/main i386 libnuma1 i386 2.0.16-1 [22.7 kB]
Get: 86 http://deb.debian.org/debian bookworm/main i386 libnuma-dev i386 2.0.16-1 [37.3 kB]
Get: 87 http://deb.debian.org/debian bookworm/main i386 libltdl7 i386 2.4.7-5 [394 kB]
Get: 88 http://deb.debian.org/debian bookworm/main i386 libltdl-dev i386 2.4.7-5 [167 kB]
Get: 89 http://deb.debian.org/debian bookworm/main i386 libhwloc-dev i386 2.9.0-1 [259 kB]
Get: 90 http://deb.debian.org/debian bookworm/main i386 libevent-2.1-7 i386 2.1.12-stable-8 [194 kB]
Get: 91 http://deb.debian.org/debian bookworm/main i386 libevent-extra-2.1-7 i386 2.1.12-stable-8 [112 kB]
Get: 92 http://deb.debian.org/debian bookworm/main i386 libevent-openssl-2.1-7 i386 2.1.12-stable-8 [61.5 kB]
Get: 93 http://deb.debian.org/debian bookworm/main i386 libevent-dev i386 2.1.12-stable-8 [325 kB]
Get: 94 http://deb.debian.org/debian bookworm/main i386 zlib1g-dev i386 1:1.2.13.dfsg-1 [913 kB]
Get: 95 http://deb.debian.org/debian bookworm/main i386 libpmix-dev i386 4.2.2-1+b1 [975 kB]
Get: 96 http://deb.debian.org/debian bookworm/main i386 libjs-jquery all 3.6.1+dfsg+~3.5.14-1 [326 kB]
Get: 97 http://deb.debian.org/debian bookworm/main i386 libjs-jquery-ui all 1.13.2+dfsg-1 [250 kB]
Get: 98 http://deb.debian.org/debian bookworm/main i386 openmpi-bin i386 4.1.4-3+b1 [196 kB]
Get: 99 http://deb.debian.org/debian bookworm/main i386 libopenmpi-dev i386 4.1.4-3+b1 [920 kB]
Get: 100 http://deb.debian.org/debian bookworm/main i386 mpi-default-dev i386 1.14 [5552 B]
Get: 101 http://deb.debian.org/debian bookworm/main i386 libboost-mpi1.74-dev i386 1.74.0+ds1-21 [281 kB]
Get: 102 http://deb.debian.org/debian bookworm/main i386 libboost-mpi-dev i386 1.74.0.3 [4420 B]
Get: 103 http://deb.debian.org/debian bookworm/main i386 libboost-serialization-dev i386 1.74.0.3 [4560 B]
Get: 104 http://deb.debian.org/debian bookworm/main i386 libboost-system1.74.0 i386 1.74.0+ds1-21 [218 kB]
Get: 105 http://deb.debian.org/debian bookworm/main i386 libboost-system1.74-dev i386 1.74.0+ds1-21 [219 kB]
Get: 106 http://deb.debian.org/debian bookworm/main i386 libboost-thread1.74.0 i386 1.74.0+ds1-21 [259 kB]
Get: 107 http://deb.debian.org/debian bookworm/main i386 libboost-thread1.74-dev i386 1.74.0+ds1-21 [270 kB]
Get: 108 http://deb.debian.org/debian bookworm/main i386 libboost-thread-dev i386 1.74.0.3 [4356 B]
Get: 109 http://deb.debian.org/debian bookworm/main i386 libopenblas0-pthread i386 0.3.21+ds-4 [5148 kB]
Get: 110 http://deb.debian.org/debian bookworm/main i386 libtmglib3 i386 3.11.0-2 [123 kB]
Get: 111 http://deb.debian.org/debian bookworm/main i386 liblapacke i386 3.11.0-2 [366 kB]
Get: 112 http://deb.debian.org/debian bookworm/main i386 libopenblas-pthread-dev i386 0.3.21+ds-4 [3447 kB]
Get: 113 http://deb.debian.org/debian bookworm/main i386 libtmglib-dev i386 3.11.0-2 [129 kB]
Get: 114 http://deb.debian.org/debian bookworm/main i386 liblapacke-dev i386 3.11.0-2 [342 kB]
Get: 115 http://deb.debian.org/debian bookworm/main i386 libncurses6 i386 6.4-4 [111 kB]
Get: 116 http://deb.debian.org/debian bookworm/main i386 libopenblas0 i386 0.3.21+ds-4 [32.6 kB]
Get: 117 http://deb.debian.org/debian bookworm/main i386 libopenblas-dev i386 0.3.21+ds-4 [44.9 kB]
Get: 118 http://deb.debian.org/debian bookworm/main i386 rubygems-integration all 1.18 [6704 B]
Get: 119 http://deb.debian.org/debian bookworm/main i386 ruby3.1 i386 3.1.2-7 [663 kB]
Get: 120 http://deb.debian.org/debian bookworm/main i386 ruby-rubygems all 3.3.15-2 [293 kB]
Get: 121 http://deb.debian.org/debian bookworm/main i386 ruby i386 1:3.1 [5872 B]
Get: 122 http://deb.debian.org/debian bookworm/main i386 rake all 13.0.6-3 [83.9 kB]
Get: 123 http://deb.debian.org/debian bookworm/main i386 ruby-net-telnet all 0.2.0-1 [13.1 kB]
Get: 124 http://deb.debian.org/debian bookworm/main i386 ruby-webrick all 1.8.1-1 [51.4 kB]
Get: 125 http://deb.debian.org/debian bookworm/main i386 ruby-xmlrpc all 0.3.2-2 [24.4 kB]
Get: 126 http://deb.debian.org/debian bookworm/main i386 ruby-sdbm i386 1.0.0-5+b1 [16.7 kB]
Get: 127 http://deb.debian.org/debian bookworm/main i386 libyaml-0-2 i386 0.2.5-1 [55.9 kB]
Get: 128 http://deb.debian.org/debian bookworm/main i386 libruby3.1 i386 3.1.2-7 [5459 kB]
Get: 129 http://deb.debian.org/debian bookworm/main i386 libruby i386 1:3.1 [4968 B]
Get: 130 http://deb.debian.org/debian bookworm/main i386 mpi-default-bin i386 1.14 [4752 B]
Fetched 77.2 MB in 2s (31.6 MB/s)
debconf: delaying package configuration, since apt-utils is not installed
Selecting previously unselected package readline-common.
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Preparing to unpack .../readline-common_8.2-1.3_all.deb ...
Unpacking readline-common (8.2-1.3) ...
Selecting previously unselected package libreadline8:i386.
Preparing to unpack .../libreadline8_8.2-1.3_i386.deb ...
Unpacking libreadline8:i386 (8.2-1.3) ...
Selecting previously unselected package libsigsegv2:i386.
Preparing to unpack .../libsigsegv2_2.14-1_i386.deb ...
Unpacking libsigsegv2:i386 (2.14-1) ...
Setting up readline-common (8.2-1.3) ...
Setting up libreadline8:i386 (8.2-1.3) ...
Setting up libsigsegv2:i386 (2.14-1) ...
Selecting previously unselected package gawk.
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(Reading database ... 19632 files and directories currently installed.)
Preparing to unpack .../000-gawk_1%3a5.2.1-2_i386.deb ...
Unpacking gawk (1:5.2.1-2) ...
Selecting previously unselected package sensible-utils.
Preparing to unpack .../001-sensible-utils_0.0.17+nmu1_all.deb ...
Unpacking sensible-utils (0.0.17+nmu1) ...
Selecting previously unselected package openssl.
Preparing to unpack .../002-openssl_3.0.9-1_i386.deb ...
Unpacking openssl (3.0.9-1) ...
Selecting previously unselected package ca-certificates.
Preparing to unpack .../003-ca-certificates_20230311_all.deb ...
Unpacking ca-certificates (20230311) ...
Selecting previously unselected package libmagic-mgc.
Preparing to unpack .../004-libmagic-mgc_1%3a5.44-3_i386.deb ...
Unpacking libmagic-mgc (1:5.44-3) ...
Selecting previously unselected package libmagic1:i386.
Preparing to unpack .../005-libmagic1_1%3a5.44-3_i386.deb ...
Unpacking libmagic1:i386 (1:5.44-3) ...
Selecting previously unselected package file.
Preparing to unpack .../006-file_1%3a5.44-3_i386.deb ...
Unpacking file (1:5.44-3) ...
Selecting previously unselected package gettext-base.
Preparing to unpack .../007-gettext-base_0.21-12_i386.deb ...
Unpacking gettext-base (0.21-12) ...
Selecting previously unselected package libuchardet0:i386.
Preparing to unpack .../008-libuchardet0_0.0.7-1_i386.deb ...
Unpacking libuchardet0:i386 (0.0.7-1) ...
Selecting previously unselected package groff-base.
Preparing to unpack .../009-groff-base_1.22.4-10_i386.deb ...
Unpacking groff-base (1.22.4-10) ...
Selecting previously unselected package bsdextrautils.
Preparing to unpack .../010-bsdextrautils_2.38.1-5+b1_i386.deb ...
Unpacking bsdextrautils (2.38.1-5+b1) ...
Selecting previously unselected package libpipeline1:i386.
Preparing to unpack .../011-libpipeline1_1.5.7-1_i386.deb ...
Unpacking libpipeline1:i386 (1.5.7-1) ...
Selecting previously unselected package man-db.
Preparing to unpack .../012-man-db_2.11.2-2_i386.deb ...
Unpacking man-db (2.11.2-2) ...
Selecting previously unselected package libbsd0:i386.
Preparing to unpack .../013-libbsd0_0.11.7-2_i386.deb ...
Unpacking libbsd0:i386 (0.11.7-2) ...
Selecting previously unselected package libedit2:i386.
Preparing to unpack .../014-libedit2_3.1-20221030-2_i386.deb ...
Unpacking libedit2:i386 (3.1-20221030-2) ...
Selecting previously unselected package libcbor0.8:i386.
Preparing to unpack .../015-libcbor0.8_0.8.0-2+b1_i386.deb ...
Unpacking libcbor0.8:i386 (0.8.0-2+b1) ...
Selecting previously unselected package libfido2-1:i386.
Preparing to unpack .../016-libfido2-1_1.12.0-2+b1_i386.deb ...
Unpacking libfido2-1:i386 (1.12.0-2+b1) ...
Selecting previously unselected package openssh-client.
Preparing to unpack .../017-openssh-client_1%3a9.2p1-2_i386.deb ...
Unpacking openssh-client (1:9.2p1-2) ...
Selecting previously unselected package m4.
Preparing to unpack .../018-m4_1.4.19-3_i386.deb ...
Unpacking m4 (1.4.19-3) ...
Selecting previously unselected package autoconf.
Preparing to unpack .../019-autoconf_2.71-3_all.deb ...
Unpacking autoconf (2.71-3) ...
Selecting previously unselected package autotools-dev.
Preparing to unpack .../020-autotools-dev_20220109.1_all.deb ...
Unpacking autotools-dev (20220109.1) ...
Selecting previously unselected package automake.
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Unpacking automake (1:1.16.5-1.3) ...
Selecting previously unselected package autopoint.
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Unpacking autopoint (0.21-12) ...
Selecting previously unselected package libdebhelper-perl.
Preparing to unpack .../023-libdebhelper-perl_13.11.4_all.deb ...
Unpacking libdebhelper-perl (13.11.4) ...
Selecting previously unselected package libtool.
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Unpacking libtool (2.4.7-5) ...
Selecting previously unselected package dh-autoreconf.
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Unpacking dh-autoreconf (20) ...
Selecting previously unselected package libarchive-zip-perl.
Preparing to unpack .../026-libarchive-zip-perl_1.68-1_all.deb ...
Unpacking libarchive-zip-perl (1.68-1) ...
Selecting previously unselected package libsub-override-perl.
Preparing to unpack .../027-libsub-override-perl_0.09-4_all.deb ...
Unpacking libsub-override-perl (0.09-4) ...
Selecting previously unselected package libfile-stripnondeterminism-perl.
Preparing to unpack .../028-libfile-stripnondeterminism-perl_1.13.1-1_all.deb ...
Unpacking libfile-stripnondeterminism-perl (1.13.1-1) ...
Selecting previously unselected package dh-strip-nondeterminism.
Preparing to unpack .../029-dh-strip-nondeterminism_1.13.1-1_all.deb ...
Unpacking dh-strip-nondeterminism (1.13.1-1) ...
Selecting previously unselected package libelf1:i386.
Preparing to unpack .../030-libelf1_0.188-2.1_i386.deb ...
Unpacking libelf1:i386 (0.188-2.1) ...
Selecting previously unselected package dwz.
Preparing to unpack .../031-dwz_0.15-1_i386.deb ...
Unpacking dwz (0.15-1) ...
Selecting previously unselected package libicu72:i386.
Preparing to unpack .../032-libicu72_72.1-3_i386.deb ...
Unpacking libicu72:i386 (72.1-3) ...
Selecting previously unselected package libxml2:i386.
Preparing to unpack .../033-libxml2_2.9.14+dfsg-1.2_i386.deb ...
Unpacking libxml2:i386 (2.9.14+dfsg-1.2) ...
Selecting previously unselected package gettext.
Preparing to unpack .../034-gettext_0.21-12_i386.deb ...
Unpacking gettext (0.21-12) ...
Selecting previously unselected package intltool-debian.
Preparing to unpack .../035-intltool-debian_0.35.0+20060710.6_all.deb ...
Unpacking intltool-debian (0.35.0+20060710.6) ...
Selecting previously unselected package po-debconf.
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Unpacking po-debconf (1.0.21+nmu1) ...
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Unpacking debhelper (13.11.4) ...
Selecting previously unselected package libgfortran5:i386.
Preparing to unpack .../038-libgfortran5_12.2.0-14_i386.deb ...
Unpacking libgfortran5:i386 (12.2.0-14) ...
Selecting previously unselected package libgfortran-12-dev:i386.
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Unpacking libgfortran-12-dev:i386 (12.2.0-14) ...
Selecting previously unselected package gfortran-12.
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Unpacking gfortran-12 (12.2.0-14) ...
Selecting previously unselected package libnl-3-200:i386.
Preparing to unpack .../041-libnl-3-200_3.7.0-0.2+b1_i386.deb ...
Unpacking libnl-3-200:i386 (3.7.0-0.2+b1) ...
Selecting previously unselected package libnl-route-3-200:i386.
Preparing to unpack .../042-libnl-route-3-200_3.7.0-0.2+b1_i386.deb ...
Unpacking libnl-route-3-200:i386 (3.7.0-0.2+b1) ...
Selecting previously unselected package libibverbs1:i386.
Preparing to unpack .../043-libibverbs1_44.0-2_i386.deb ...
Unpacking libibverbs1:i386 (44.0-2) ...
Selecting previously unselected package ibverbs-providers:i386.
Preparing to unpack .../044-ibverbs-providers_44.0-2_i386.deb ...
Unpacking ibverbs-providers:i386 (44.0-2) ...
Selecting previously unselected package libblas3:i386.
Preparing to unpack .../045-libblas3_3.11.0-2_i386.deb ...
Unpacking libblas3:i386 (3.11.0-2) ...
Selecting previously unselected package libblas-dev:i386.
Preparing to unpack .../046-libblas-dev_3.11.0-2_i386.deb ...
Unpacking libblas-dev:i386 (3.11.0-2) ...
Selecting previously unselected package libboost1.74-dev:i386.
Preparing to unpack .../047-libboost1.74-dev_1.74.0+ds1-21_i386.deb ...
Unpacking libboost1.74-dev:i386 (1.74.0+ds1-21) ...
Selecting previously unselected package libboost-atomic1.74.0:i386.
Preparing to unpack .../048-libboost-atomic1.74.0_1.74.0+ds1-21_i386.deb ...
Unpacking libboost-atomic1.74.0:i386 (1.74.0+ds1-21) ...
Selecting previously unselected package libboost-atomic1.74-dev:i386.
Preparing to unpack .../049-libboost-atomic1.74-dev_1.74.0+ds1-21_i386.deb ...
Unpacking libboost-atomic1.74-dev:i386 (1.74.0+ds1-21) ...
Selecting previously unselected package libboost-chrono1.74.0:i386.
Preparing to unpack .../050-libboost-chrono1.74.0_1.74.0+ds1-21_i386.deb ...
Unpacking libboost-chrono1.74.0:i386 (1.74.0+ds1-21) ...
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update-alternatives: using /usr/lib/i386-linux-gnu/openblas-pthread/liblapack.so to provide /usr/lib/i386-linux-gnu/liblapack.so (liblapack.so-i386-linux-gnu) in auto mode
update-alternatives: using /usr/lib/i386-linux-gnu/openblas-pthread/libopenblas.so to provide /usr/lib/i386-linux-gnu/libopenblas.so (libopenblas.so-i386-linux-gnu) in auto mode
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Setting up librdmacm1:i386 (44.0-2) ...
Setting up debhelper (13.11.4) ...
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Setting up libpmix-dev:i386 (4.2.2-1+b1) ...
Setting up openmpi-bin (4.1.4-3+b1) ...
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 mpi-default-bin (1.14) ...
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update-alternatives: using /usr/lib/i386-linux-gnu/openmpi/include to provide /usr/include/i386-linux-gnu/mpi (mpi-i386-linux-gnu) in auto mode
Setting up mpi-default-dev (1.14) ...
Setting up libboost-mpi1.74-dev (1.74.0+ds1-21) ...
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done.
Reading package lists...
Building dependency tree...
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Initializing package states...
Writing extended state information...
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-> Finished parsing the build-deps
Reading package lists...
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Reading state information...
fakeroot is already the newest version (1.31-1.2).
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 && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games" HOME="/nonexistent/first-build" dpkg-genchanges -S > ../molds_0.3.1-1_source.changes
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 <mbanck@debian.org>
dpkg-source --before-build .
dpkg-buildpackage: info: host architecture i386
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: warning: Compatibility levels before 10 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: warning: Compatibility levels before 10 are deprecated (level 7 in use)
debian/rules build
dh build
dh: warning: Compatibility levels before 10 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 'unsigned int'} and 'int' [-Wsign-compare]
61 | if(this->backtraceSize==bufsize){
| ~~~~~~~~~~~~~~~~~~~^~~~~~~~~
base/MolDSException.cpp: In member function 'virtual const char* MolDS_base::MolDSException::what() const':
base/MolDSException.cpp:113:24: warning: comparison of integer expressions of different signedness: 'int' and 'const size_t' {aka 'const unsigned int'} [-Wsign-compare]
113 | 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:116:20: 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:118:14: 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<Archive, T>::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:105:7: [ 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<Archive>::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 = 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<Archive>::save_override(T&) [with T = const MolDS_base::MolDSException; Archive = boost::archive::text_oarchive]'
/usr/include/boost/archive/basic_text_oarchive.hpp:83:52: required from 'void boost::archive::basic_text_oarchive<Archive>::save_override(T&) [with T = const MolDS_base::MolDSException; Archive = boost::archive::text_oarchive]'
/usr/include/boost/archive/detail/interface_oarchive.hpp:70:36: required from 'Archive& boost::archive::detail::interface_oarchive<Archive>::operator<<(const T&) [with T = MolDS_base::MolDSException; Archive = boost::archive::text_oarchive]'
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 'unsigned int'} [-Wsign-compare]
136 | for(int i = 0; i < this->backtraceSize; i++){
| ~~^~~~~~~~~~~~~~~~~~~~~
base/MolDSException.cpp: In instantiation of 'void MolDS_base::MolDSException::serialize(Archive&, unsigned int) [with Archive = boost::archive::text_iarchive]':
/usr/include/boost/serialization/access.hpp:116:20: required from 'static void boost::serialization::access::serialize(Archive&, T&, unsigned int) [with Archive = boost::archive::text_iarchive; T = MolDS_base::MolDSException]'
/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:118:14: 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:187:40: required from 'void boost::archive::detail::iserializer<Archive, T>::load_object_data(boost::archive::detail::basic_iarchive&, void*, unsigned int) const [with Archive = boost::archive::text_iarchive; T = MolDS_base::MolDSException]'
/usr/include/boost/archive/detail/iserializer.hpp:120:7: required from 'class boost::archive::detail::iserializer<boost::archive::text_iarchive, MolDS_base::MolDSException>'
/usr/include/boost/archive/detail/iserializer.hpp:368:31: [ skipping 8 instantiation contexts, use -ftemplate-backtrace-limit=0 to disable ]
/usr/include/boost/archive/detail/iserializer.hpp:624:18: required from 'void boost::archive::load(Archive&, T&) [with 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<Archive>::load_override(T&) [with T = MolDS_base::MolDSException*; Archive = boost::archive::text_iarchive]'
/usr/include/boost/archive/basic_text_iarchive.hpp:70:52: required from 'void boost::archive::basic_text_iarchive<Archive>::load_override(T&) [with T = MolDS_base::MolDSException*; Archive = boost::archive::text_iarchive]'
/usr/include/boost/archive/text_iarchive.hpp:82:52: required from 'void boost::archive::text_iarchive_impl<Archive>::load_override(T&) [with T = MolDS_base::MolDSException*; Archive = boost::archive::text_iarchive]'
/usr/include/boost/archive/detail/interface_iarchive.hpp:68:36: required from 'Archive& boost::archive::detail::interface_iarchive<Archive>::operator>>(T&) [with T = MolDS_base::MolDSException*; Archive = boost::archive::text_iarchive]'
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 '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
In file included from /usr/include/boost/smart_ptr/detail/sp_thread_sleep.hpp:22,
from /usr/include/boost/smart_ptr/detail/yield_k.hpp:23,
from /usr/include/boost/smart_ptr/detail/spinlock_gcc_atomic.hpp:14,
from /usr/include/boost/smart_ptr/detail/spinlock.hpp:42,
from /usr/include/boost/smart_ptr/detail/spinlock_pool.hpp:25,
from /usr/include/boost/smart_ptr/shared_ptr.hpp:29,
from /usr/include/boost/shared_ptr.hpp:17,
from /usr/include/boost/format/alt_sstream.hpp:22,
from /usr/include/boost/format/internals.hpp:24,
from /usr/include/boost/format.hpp:38,
from mpi/AsyncCommunicator.cpp:26:
/usr/include/boost/bind.hpp:36:1: note: '#pragma message: The practice of declaring the Bind placeholders (_1, _2, ...) in the global namespace is deprecated. Please use <boost/bind/bind.hpp> + using namespace boost::placeholders, or define BOOST_BIND_GLOBAL_PLACEHOLDERS to retain the current behavior.'
36 | BOOST_PRAGMA_MESSAGE(
| ^~~~~~~~~~~~~~~~~~~~
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]
203 | bool isColumnMajorMatrixA = false; // because, in general, C/C++ style is row-major.
| ^~~~~~~~~~~~~~~~~~~~
wrappers/Blas.cpp: In member function 'void MolDS_wrappers::Blas::Dgemmm(bool, bool, bool, MolDS_wrappers::molds_blas_int, MolDS_wrappers::molds_blas_int, MolDS_wrappers::molds_blas_int, MolDS_wrappers::molds_blas_int, double, const double* const*, const double* const*, const double* const*, double, double**) const':
wrappers/Blas.cpp:451:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
451 | catch(MolDSException ex){
| ^~
In file included from wrappers/Blas.cpp:32:
wrappers/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T***, size_t, size_t) const [with T = double; size_t = unsigned int]':
wrappers/Blas.cpp:440:51: required from here
wrappers/../base/MallocerFreer.h:77:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
77 | catch(MolDSException ex){
| ^~
mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/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=]
131 | catch(MolDSException ex){
| ^~
wrappers/Lapack.cpp: In member function 'MolDS_wrappers::molds_lapack_int MolDS_wrappers::Lapack::Dgetrs(double**, double**, MolDS_wrappers::molds_lapack_int, MolDS_wrappers::molds_lapack_int) const':
wrappers/Lapack.cpp:243:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
243 | catch(MolDSException ex){
| ^~
In file included from wrappers/Lapack.cpp:31:
wrappers/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T***, size_t, size_t) const [with T = double; size_t = unsigned int]':
wrappers/Lapack.cpp:119:51: required from here
wrappers/../base/MallocerFreer.h:77:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
77 | catch(MolDSException ex){
| ^~
mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Utilities.o base/Utilities.cpp -g -Wall -fopenmp -O2 -fopenmp -c
base/Utilities.cpp: In static member function 'static std::string MolDS_base::Utilities::TrimString(std::string)':
base/Utilities.cpp:89:21: warning: comparison of integer expressions of different signedness: 'int' and 'std::__cxx11::basic_string<char>::size_type' {aka 'unsigned int'} [-Wsign-compare]
89 | for(int n = 0; n < str.length(); n++ ){
| ~~^~~~~~~~~~~~~~
mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/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=]
53 | catch(exception ex){
| ^~
base/atoms/Atom.cpp: In member function 'double MolDS_base_atoms::Atom::GetAtomicBasisValue(double, double, double, int, MolDS_base::TheoryType) const':
base/atoms/Atom.cpp:181:27: warning: comparison of integer expressions of different signedness: 'std::vector<MolDS_base::OrbitalType>::size_type' {aka 'unsigned int'} and 'int' [-Wsign-compare]
181 | if(this->valence.size()<=valenceIndex){
| ~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~
mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/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<MolDS_base::OrbitalType>::size_type' {aka 'unsigned int'} [-Wsign-compare]
55 | for(int i=0; i<this->valence.size();i++){
| ~^~~~~~~~~~~~~~~~~~~~~
mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/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<MolDS_base::OrbitalType>::size_type' {aka 'unsigned int'} [-Wsign-compare]
56 | for(int i=0; i<this->valence.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<MolDS_base::OrbitalType>::size_type' {aka 'unsigned int'} [-Wsign-compare]
55 | for(int i=0; i<this->valence.size();i++){
| ~^~~~~~~~~~~~~~~~~~~~~
mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/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<MolDS_base::OrbitalType>::size_type' {aka 'unsigned int'} [-Wsign-compare]
55 | for(int i=0; i<this->valence.size();i++){
| ~^~~~~~~~~~~~~~~~~~~~~
mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/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<MolDS_base::OrbitalType>::size_type' {aka 'unsigned int'} [-Wsign-compare]
55 | for(int i=0; i<this->valence.size();i++){
| ~^~~~~~~~~~~~~~~~~~~~~
mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/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<MolDS_base::OrbitalType>::size_type' {aka 'unsigned int'} [-Wsign-compare]
63 | for(int i=0; i<this->valence.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<MolDS_base::OrbitalType>::size_type' {aka 'unsigned int'} [-Wsign-compare]
48 | for(int i=0; i<this->valence.size();i++){
| ~^~~~~~~~~~~~~~~~~~~~~
mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/AtomFactory.o base/factories/AtomFactory.cpp -g -Wall -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=]
167 | catch(exception ex){
| ^~
base/Molecule.cpp: In member function 'void MolDS_base::Molecule::CalcXyzCOM()':
base/Molecule.cpp:312:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<MolDS_base_atoms::Atom*>::size_type' {aka 'unsigned int'} [-Wsign-compare]
312 | for(int i=0; i<this->atomVect->size(); i++){
| ~^~~~~~~~~~~~~~~~~~~~~~~
base/Molecule.cpp: In member function 'void MolDS_base::Molecule::CalcXyzCOC()':
base/Molecule.cpp:338:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<MolDS_base_atoms::Atom*>::size_type' {aka 'unsigned int'} [-Wsign-compare]
338 | for(int i=0; i<this->atomVect->size(); i++){
| ~^~~~~~~~~~~~~~~~~~~~~~~
base/Molecule.cpp: In member function 'void MolDS_base::Molecule::CalcDistanceAtoms()':
base/Molecule.cpp:356:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<MolDS_base_atoms::Atom*>::size_type' {aka 'unsigned int'} [-Wsign-compare]
356 | for(int a=0; a<this->atomVect->size(); a++){
| ~^~~~~~~~~~~~~~~~~~~~~~~
base/Molecule.cpp:358:21: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<MolDS_base_atoms::Atom*>::size_type' {aka 'unsigned int'} [-Wsign-compare]
358 | for(int b=a; b<this->atomVect->size(); b++){
| ~^~~~~~~~~~~~~~~~~~~~~~~
base/Molecule.cpp: In member function 'void MolDS_base::Molecule::CalcDistanceEpcs()':
base/Molecule.cpp:375:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<MolDS_base_atoms::Atom*>::size_type' {aka 'unsigned int'} [-Wsign-compare]
375 | for(int a=0; a<this->epcVect->size(); a++){
| ~^~~~~~~~~~~~~~~~~~~~~~
base/Molecule.cpp:377:21: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<MolDS_base_atoms::Atom*>::size_type' {aka 'unsigned int'} [-Wsign-compare]
377 | for(int b=a; b<this->epcVect->size(); b++){
| ~^~~~~~~~~~~~~~~~~~~~~~
base/Molecule.cpp: In member function 'void MolDS_base::Molecule::CalcDistanceAtomsEpcs()':
base/Molecule.cpp:394:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<MolDS_base_atoms::Atom*>::size_type' {aka 'unsigned int'} [-Wsign-compare]
394 | for(int a=0; a<this->atomVect->size(); a++){
| ~^~~~~~~~~~~~~~~~~~~~~~~
base/Molecule.cpp:396:21: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<MolDS_base_atoms::Atom*>::size_type' {aka 'unsigned int'} [-Wsign-compare]
396 | for(int b=0; b<this->epcVect->size(); b++){
| ~^~~~~~~~~~~~~~~~~~~~~~
base/Molecule.cpp: In member function 'void MolDS_base::Molecule::CalcTotalNumberAOs()':
base/Molecule.cpp:424:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<MolDS_base_atoms::Atom*>::size_type' {aka 'unsigned int'} [-Wsign-compare]
424 | for(int i=0; i<this->atomVect->size(); i++){
| ~^~~~~~~~~~~~~~~~~~~~~~~
base/Molecule.cpp: In member function 'void MolDS_base::Molecule::CalcTotalNumberValenceElectrons()':
base/Molecule.cpp:432:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<MolDS_base_atoms::Atom*>::size_type' {aka 'unsigned int'} [-Wsign-compare]
432 | for(int i=0; i<this->atomVect->size(); i++){
| ~^~~~~~~~~~~~~~~~~~~~~~~
base/Molecule.cpp: In member function 'void MolDS_base::Molecule::CalcTotalCoreMass()':
base/Molecule.cpp:439:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<MolDS_base_atoms::Atom*>::size_type' {aka 'unsigned int'} [-Wsign-compare]
439 | for(int i=0; i<this->atomVect->size(); i++){
| ~^~~~~~~~~~~~~~~~~~~~~~~
base/Molecule.cpp: In member function 'void MolDS_base::Molecule::OutputConfiguration() const':
base/Molecule.cpp:449:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<MolDS_base_atoms::Atom*>::size_type' {aka 'unsigned int'} [-Wsign-compare]
449 | for(int a=0; a<this->atomVect->size(); a++){
| ~^~~~~~~~~~~~~~~~~~~~~~~
base/Molecule.cpp: In member function 'void MolDS_base::Molecule::OutputMomenta() const':
base/Molecule.cpp:471:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<MolDS_base_atoms::Atom*>::size_type' {aka 'unsigned int'} [-Wsign-compare]
471 | for(int a=0; a<this->atomVect->size(); a++){
| ~^~~~~~~~~~~~~~~~~~~~~~~
base/Molecule.cpp: In member function 'void MolDS_base::Molecule::OutputEpcs() const':
base/Molecule.cpp:492:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<MolDS_base_atoms::Atom*>::size_type' {aka 'unsigned int'} [-Wsign-compare]
492 | for(int a=0; a<this->epcVect->size(); a++){
| ~^~~~~~~~~~~~~~~~~~~~~~
base/Molecule.cpp: In member function 'void MolDS_base::Molecule::CalcPrincipalAxes()':
base/Molecule.cpp:606:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
606 | catch(MolDSException ex){
| ^~
base/Molecule.cpp: In member function 'void MolDS_base::Molecule::CalcInertiaTensor(double**, const double*)':
base/Molecule.cpp:620:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<MolDS_base_atoms::Atom*>::size_type' {aka 'unsigned int'} [-Wsign-compare]
620 | for(int a=0; a<this->atomVect->size(); a++){
| ~^~~~~~~~~~~~~~~~~~~~~~~
base/Molecule.cpp: In member function 'void MolDS_base::Molecule::Rotate(MolDS_base::EularAngle, const double*, MolDS_base::RotatedObjectType)':
base/Molecule.cpp:735:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<MolDS_base_atoms::Atom*>::size_type' {aka 'unsigned int'} [-Wsign-compare]
735 | for(int i=0; i<this->atomVect->size(); i++){
| ~^~~~~~~~~~~~~~~~~~~~~~~
base/Molecule.cpp: In member function 'void MolDS_base::Molecule::Translate()':
base/Molecule.cpp:807:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<MolDS_base_atoms::Atom*>::size_type' {aka 'unsigned int'} [-Wsign-compare]
807 | for(int i=0; i<this->atomVect->size(); i++){
| ~^~~~~~~~~~~~~~~~~~~~~~~
base/Molecule.cpp: In member function 'void MolDS_base::Molecule::BroadcastConfigurationToAllProcesses(int) const':
base/Molecule.cpp:886:37: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
886 | catch(MolDS_base::MolDSException ex){
| ^~
base/Molecule.cpp: In member function 'void MolDS_base::Molecule::BroadcastMomentaToAllProcesses(int) const':
base/Molecule.cpp:912:37: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
912 | catch(MolDS_base::MolDSException ex){
| ^~
base/Molecule.cpp: In member function 'void MolDS_base::Molecule::BroadcastPhaseSpacePointToAllProcesses(int) const':
base/Molecule.cpp:942:37: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
942 | catch(MolDS_base::MolDSException ex){
| ^~
In file included from base/Molecule.cpp:33:
base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T***, size_t, size_t) const [with T = double; size_t = unsigned int]':
base/Molecule.cpp:110:51: required from here
base/MallocerFreer.h:77:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
77 | catch(MolDSException ex){
| ^~
In file included from base/Molecule.cpp:35:
base/../mpi/MpiProcess.h: In instantiation of 'void MolDS_mpi::MpiProcess::Broadcast(T*, MolDS_mpi::molds_mpi_int, int) [with T = double; MolDS_mpi::molds_mpi_int = int]':
base/Molecule.cpp:878:54: required from here
base/../mpi/MpiProcess.h:69:31: warning: comparison of integer expressions of different signedness: 'MolDS_mpi::molds_mpi_int' {aka 'int'} and 'std::vector<MolDS_mpi::MpiProcess::Chunk>::size_type' {aka 'unsigned int'} [-Wsign-compare]
69 | for(molds_mpi_int i=0; i<chunks.size(); i++){
| ~^~~~~~~~~~~~~~
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::basic_string<char> >&, std::string) const':
base/InputParser.cpp:446:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::__cxx11::basic_string<char>::size_type' {aka 'unsigned int'} [-Wsign-compare]
446 | for(int i=0; i<str.length(); i++){
| ~^~~~~~~~~~~~~
base/InputParser.cpp: In member function 'void MolDS_base::InputParser::Parse(MolDS_base::Molecule*, int, char**) const':
base/InputParser.cpp:1187:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<std::__cxx11::basic_string<char> >::size_type' {aka 'unsigned int'} [-Wsign-compare]
1187 | for(int i=0; i<inputTerms.size();i++){
| ~^~~~~~~~~~~~~~~~~~
base/InputParser.cpp: In member function 'void MolDS_base::InputParser::OutputCisConditions() const':
base/InputParser.cpp:1692:21: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<int>::size_type' {aka 'unsigned int'} [-Wsign-compare]
1692 | for(int i=0; i<indeces->size(); i++){
| ~^~~~~~~~~~~~~~~~
base/InputParser.cpp: In member function 'void MolDS_base::InputParser::OutputMOPlotConditions() const':
base/InputParser.cpp:1825:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<int>::size_type' {aka 'unsigned int'} [-Wsign-compare]
1825 | for(int i=0; i<moIndeces->size(); i++){
| ~^~~~~~~~~~~~~~~~~~
base/InputParser.cpp: In member function 'void MolDS_base::InputParser::OutputHolePlotConditions() const':
base/InputParser.cpp:1849:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<int>::size_type' {aka 'unsigned int'} [-Wsign-compare]
1849 | for(int i=0; i<moIndeces->size(); i++){
| ~^~~~~~~~~~~~~~~~~~
base/InputParser.cpp: In member function 'void MolDS_base::InputParser::OutputParticlePlotConditions() const':
base/InputParser.cpp:1873:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<int>::size_type' {aka 'unsigned int'} [-Wsign-compare]
1873 | for(int i=0; i<moIndeces->size(); i++){
| ~^~~~~~~~~~~~~~~~~~
base/InputParser.cpp: In member function 'void MolDS_base::InputParser::OutputInputTerms(std::vector<std::__cxx11::basic_string<char> >) const':
base/InputParser.cpp:1897:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<std::__cxx11::basic_string<char> >::size_type' {aka 'unsigned int'} [-Wsign-compare]
1897 | for(int i=0; i<inputTerms.size();i++){
| ~^~~~~~~~~~~~~~~~~~
mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/GTOExpansionSTO.o base/GTOExpansionSTO.cpp -g -Wall -fopenmp -O2 -fopenmp -c
mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/RealSphericalHarmonicsIndex.o base/RealSphericalHarmonicsIndex.cpp -g -Wall -fopenmp -O2 -fopenmp -c
mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/MOLogger.o base/loggers/MOLogger.cpp -g -Wall -fopenmp -O2 -fopenmp -c
base/loggers/MOLogger.cpp: In member function 'void MolDS_base_loggers::MOLogger::DrawMO(std::vector<int>)':
base/loggers/MOLogger.cpp:96:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<int>::size_type' {aka 'unsigned int'} [-Wsign-compare]
96 | for(int i=0; i<moIndeces.size(); i++){
| ~^~~~~~~~~~~~~~~~~
base/loggers/MOLogger.cpp:135:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
135 | catch(MolDSException ex){
| ^~
mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/DensityLogger.o base/loggers/DensityLogger.cpp -g -Wall -fopenmp -O2 -fopenmp -c
base/loggers/DensityLogger.cpp: In member function 'void MolDS_base_loggers::DensityLogger::DrawDensity(std::vector<int>) const':
base/loggers/DensityLogger.cpp:111:21: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<int>::size_type' {aka 'unsigned int'} [-Wsign-compare]
111 | for(int n=0; n<elecStateIndeces.size(); n++){
| ~^~~~~~~~~~~~~~~~~~~~~~~~
base/loggers/DensityLogger.cpp:138:29: warning: unused variable 'z' [-Wunused-variable]
138 | double z = origin[ZAxis] + dz*static_cast<double>(iz);
| ^
base/loggers/DensityLogger.cpp:136:26: warning: unused variable 'y' [-Wunused-variable]
136 | double y = origin[YAxis] + dy*static_cast<double>(iy);
| ^
base/loggers/DensityLogger.cpp:134:23: warning: unused variable 'x' [-Wunused-variable]
134 | double x = origin[XAxis] + dx*static_cast<double>(ix);
| ^
base/loggers/DensityLogger.cpp:156:31: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
156 | catch(MolDSException ex){
| ^~
base/loggers/DensityLogger.cpp:166:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
166 | catch(MolDSException ex){
| ^~
In file included from base/loggers/DensityLogger.cpp:36:
base/loggers/../MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T*****, size_t, size_t, size_t, size_t) const [with T = double; size_t = unsigned int]':
base/loggers/DensityLogger.cpp:216:48: required from here
base/loggers/../MallocerFreer.h:168:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
168 | catch(MolDSException ex){
| ^~
base/loggers/../MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Free(T*****, size_t, size_t, size_t, size_t) const [with T = double; size_t = unsigned int]':
base/loggers/DensityLogger.cpp:229:46: required from here
base/loggers/../MallocerFreer.h:183:10: warning: unused variable 'p1d' [-Wunused-variable]
183 | T *p1d=NULL, **p2d=NULL, ***p3d=NULL,****p4d=NULL;
| ^~~
base/loggers/../MallocerFreer.h:183:22: warning: unused variable 'p2d' [-Wunused-variable]
183 | T *p1d=NULL, **p2d=NULL, ***p3d=NULL,****p4d=NULL;
| ^~~
base/loggers/../MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T****, size_t, size_t, size_t) const [with T = double; size_t = unsigned int]':
base/loggers/../MallocerFreer.h:156:25: required from 'void MolDS_base::MallocerFreer::Malloc(T*****, size_t, size_t, size_t, size_t) const [with T = double; size_t = unsigned int]'
base/loggers/DensityLogger.cpp:216:48: required from here
base/loggers/../MallocerFreer.h:122:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
122 | 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 = unsigned int]':
base/loggers/../MallocerFreer.h:111:25: required from 'void MolDS_base::MallocerFreer::Malloc(T****, size_t, size_t, size_t) const [with T = double; size_t = unsigned int]'
base/loggers/../MallocerFreer.h:156:25: required from 'void MolDS_base::MallocerFreer::Malloc(T*****, size_t, size_t, size_t, size_t) const [with T = double; size_t = unsigned int]'
base/loggers/DensityLogger.cpp:216:48: required from here
base/loggers/../MallocerFreer.h:77:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
77 | catch(MolDSException ex){
| ^~
mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/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
In file included from /usr/include/boost/smart_ptr/detail/sp_thread_sleep.hpp:22,
from /usr/include/boost/smart_ptr/detail/yield_k.hpp:23,
from /usr/include/boost/smart_ptr/detail/spinlock_gcc_atomic.hpp:14,
from /usr/include/boost/smart_ptr/detail/spinlock.hpp:42,
from /usr/include/boost/smart_ptr/detail/spinlock_pool.hpp:25,
from /usr/include/boost/smart_ptr/shared_ptr.hpp:29,
from /usr/include/boost/shared_ptr.hpp:17,
from /usr/include/boost/format/alt_sstream.hpp:22,
from /usr/include/boost/format/internals.hpp:24,
from /usr/include/boost/format.hpp:38,
from cndo/Cndo2.cpp:30:
/usr/include/boost/bind.hpp:36:1: note: '#pragma message: The practice of declaring the Bind placeholders (_1, _2, ...) in the global namespace is deprecated. Please use <boost/bind/bind.hpp> + using namespace boost::placeholders, or define BOOST_BIND_GLOBAL_PLACEHOLDERS to retain the current behavior.'
36 | BOOST_PRAGMA_MESSAGE(
| ^~~~~~~~~~~~~~~~~~~~
cndo/Cndo2.cpp: In member function 'void MolDS_cndo::Cndo2::CheckEnableAtomType(const MolDS_base::Molecule&) const':
cndo/Cndo2.cpp:333:21: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<MolDS_base::AtomType>::size_type' {aka 'unsigned int'} [-Wsign-compare]
333 | for(int j=0; j<this->enableAtomTypes.size(); j++){
| ~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~
cndo/Cndo2.cpp: In member function 'virtual double MolDS_cndo::Cndo2::GetDiatomVdWCorrection1stDerivative(int, int, MolDS_base::CartesianType) const':
cndo/Cndo2.cpp:467:11: warning: unused variable 'dampingFactor' [-Wunused-variable]
467 | double dampingFactor = Parameters::GetInstance()->GetVdWDampingFactorSCF();
| ^~~~~~~~~~~~~
cndo/Cndo2.cpp: In member function 'virtual double MolDS_cndo::Cndo2::GetDiatomVdWCorrection2ndDerivative(int, int, MolDS_base::CartesianType, MolDS_base::CartesianType) const':
cndo/Cndo2.cpp:496:11: warning: unused variable 'dampingFactor' [-Wunused-variable]
496 | double dampingFactor = Parameters::GetInstance()->GetVdWDampingFactorSCF();
| ^~~~~~~~~~~~~
cndo/Cndo2.cpp: In member function 'virtual void MolDS_cndo::Cndo2::DoSCF(bool)':
cndo/Cndo2.cpp:643:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
643 | catch(MolDSException ex){
| ^~
cndo/Cndo2.cpp: In member function 'void MolDS_cndo::Cndo2::DoDIIS(double**, const double* const*, double***, double***, double**, double**, double*, double&, bool&, int, const MolDS_base::Molecule&, int) const':
cndo/Cndo2.cpp:929:32: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
929 | }catch(MolDSException ex){
| ^~
cndo/Cndo2.cpp: In member function 'void MolDS_cndo::Cndo2::DoDamp(double, bool&, double**, const double* const*, const MolDS_base::Molecule&) const':
cndo/Cndo2.cpp:976:31: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
976 | catch(MolDSException ex){
| ^~
cndo/Cndo2.cpp: In member function 'void MolDS_cndo::Cndo2::OutputNormalModes(const double* const*, const double*, const MolDS_base::Molecule&) const':
cndo/Cndo2.cpp:1153:23: warning: unused variable 'sqrtCoreMass' [-Wunused-variable]
1153 | const double sqrtCoreMass = sqrt(molecule.GetAtom(a)->GetCoreMass());
| ^~~~~~~~~~~~
cndo/Cndo2.cpp: In member function 'void MolDS_cndo::Cndo2::CalcElecSCFEnergy(double*, const MolDS_base::Molecule&, const double*, const double* const*, const double* const*, double, double, double) const':
cndo/Cndo2.cpp:1285:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
1285 | catch(MolDSException ex){
| ^~
cndo/Cndo2.cpp: In member function 'bool MolDS_cndo::Cndo2::SatisfyConvergenceCriterion(const double* const*, const double* const*, int, double*, int, double, bool, bool) const':
cndo/Cndo2.cpp:1393:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
1393 | catch(MolDSException ex){
| ^~
cndo/Cndo2.cpp: In member function 'void MolDS_cndo::Cndo2::CalcFockMatrix(double**, const MolDS_base::Molecule&, const double* const*, const double* const*, const double* const*, const double*, const double* const* const* const* const* const*, bool) const':
cndo/Cndo2.cpp:1494:37: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
1494 | catch(MolDSException ex){
| ^~
cndo/Cndo2.cpp: In member function 'virtual void MolDS_cndo::Cndo2::CalcGammaAB(double**, const MolDS_base::Molecule&) const':
cndo/Cndo2.cpp:1717:34: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
1717 | catch(MolDSException ex){
| ^~
cndo/Cndo2.cpp: In member function 'void MolDS_cndo::Cndo2::CalcCartesianMatrixByGTOExpansion(double***, const MolDS_base::Molecule&, MolDS_base::STOnGType) const':
cndo/Cndo2.cpp:1876:37: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
1876 | catch(MolDSException ex){
| ^~
cndo/Cndo2.cpp: In member function 'virtual void MolDS_cndo::Cndo2::CalcOverlapAOsWithAnotherConfiguration(double**, const MolDS_base::Molecule&) const':
cndo/Cndo2.cpp:3841:15: warning: unused variable 'isSymmetricOverlapAOs' [-Wunused-variable]
3841 | bool isSymmetricOverlapAOs = false;
| ^~~~~~~~~~~~~~~~~~~~~
cndo/Cndo2.cpp:3858:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
3858 | catch(MolDSException ex){
| ^~
cndo/Cndo2.cpp: In member function 'virtual void MolDS_cndo::Cndo2::CalcOverlapMOsWithAnotherElectronicStructure(double**, const double* const*, const MolDS_base::ElectronicStructure&) const':
cndo/Cndo2.cpp:3905:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
3905 | catch(MolDSException ex){
| ^~
cndo/Cndo2.cpp:3877:31: warning: unused variable 'rhsElectronicStructure' [-Wunused-variable]
3877 | const ElectronicStructure* rhsElectronicStructure = this;
| ^~~~~~~~~~~~~~~~~~~~~~
cndo/Cndo2.cpp: In member function 'void MolDS_cndo::Cndo2::CalcOverlapAOs(double**, const MolDS_base::Molecule&) const':
cndo/Cndo2.cpp:3995:34: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
3995 | catch(MolDSException ex){
| ^~
cndo/Cndo2.cpp: In member function 'void MolDS_cndo::Cndo2::CalcOverlapAOsByGTOExpansion(double**, const MolDS_base::Molecule&, MolDS_base::STOnGType) const':
cndo/Cndo2.cpp:4389:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
4389 | catch(MolDSException ex){
| ^~
In file included from cndo/Cndo2.cpp:36:
cndo/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T***, size_t, size_t) const [with T = double; size_t = unsigned int]':
cndo/Cndo2.cpp:287:48: required from here
cndo/../base/MallocerFreer.h:77:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
77 | catch(MolDSException ex){
| ^~
cndo/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T****, size_t, size_t, size_t) const [with T = double; size_t = unsigned int]':
cndo/Cndo2.cpp:300:48: required from here
cndo/../base/MallocerFreer.h:122:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
122 | catch(MolDSException ex){
| ^~
In file included from cndo/Cndo2.cpp:40:
cndo/../mpi/AsyncCommunicator.h: In instantiation of 'void MolDS_mpi::AsyncCommunicator::Run() [with T = double]':
cndo/Cndo2.cpp:1446:50: required from here
cndo/../mpi/AsyncCommunicator.h:62:43: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
62 | catch(MolDS_base::MolDSException ex){
| ^~
cndo/../mpi/AsyncCommunicator.h:32:11: warning: unused variable 'mpiRank' [-Wunused-variable]
32 | int mpiRank = MolDS_mpi::MpiProcess::GetInstance()->GetRank();
| ^~~~~~~
In file included from cndo/Cndo2.cpp:39:
cndo/../mpi/MpiProcess.h: In instantiation of 'void MolDS_mpi::MpiProcess::Broadcast(T*, MolDS_mpi::molds_mpi_int, int) [with T = double; MolDS_mpi::molds_mpi_int = int]':
cndo/Cndo2.cpp:1522:51: required from here
cndo/../mpi/MpiProcess.h:69:31: warning: comparison of integer expressions of different signedness: 'MolDS_mpi::molds_mpi_int' {aka 'int'} and 'std::vector<MolDS_mpi::MpiProcess::Chunk>::size_type' {aka 'unsigned int'} [-Wsign-compare]
69 | for(molds_mpi_int i=0; i<chunks.size(); i++){
| ~^~~~~~~~~~~~~~
cndo/../mpi/MpiProcess.h: In instantiation of 'void MolDS_mpi::MpiProcess::Send(int, int, const T*, MolDS_mpi::molds_mpi_int) [with T = double; MolDS_mpi::molds_mpi_int = int]':
cndo/../mpi/AsyncCommunicator.h:38:58: required from 'void MolDS_mpi::AsyncCommunicator::Run() [with T = double]'
cndo/Cndo2.cpp:1446:50: required from here
cndo/../mpi/MpiProcess.h:40:31: warning: comparison of integer expressions of different signedness: 'MolDS_mpi::molds_mpi_int' {aka 'int'} and 'std::vector<MolDS_mpi::MpiProcess::Chunk>::size_type' {aka 'unsigned int'} [-Wsign-compare]
40 | for(molds_mpi_int i=0; i<chunks.size(); i++){
| ~^~~~~~~~~~~~~~
cndo/../mpi/MpiProcess.h: In instantiation of 'void MolDS_mpi::MpiProcess::Recv(int, int, T*, MolDS_mpi::molds_mpi_int) [with T = double; MolDS_mpi::molds_mpi_int = int]':
cndo/../mpi/AsyncCommunicator.h:44:58: required from 'void MolDS_mpi::AsyncCommunicator::Run() [with T = double]'
cndo/Cndo2.cpp:1446:50: required from here
cndo/../mpi/MpiProcess.h:54:31: warning: comparison of integer expressions of different signedness: 'MolDS_mpi::molds_mpi_int' {aka 'int'} and 'std::vector<MolDS_mpi::MpiProcess::Chunk>::size_type' {aka 'unsigned int'} [-Wsign-compare]
54 | for(molds_mpi_int i=0; i<chunks.size(); i++){
| ~^~~~~~~~~~~~~~
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:2211:56: warning: 'piDirection' may be used uninitialized [-Wmaybe-uninitialized]
2211 | double temp1 = gaussianExponentA*xyzA[piDirection] - gaussianExponentA*xyzB[piDirection];
| ^
cndo/Cndo2.cpp:2201:21: note: 'piDirection' was declared here
2201 | CartesianType piDirection;
| ^~~~~~~~~~~
cndo/Cndo2.cpp:2238:51: warning: 'piDirectionA' may be used uninitialized [-Wmaybe-uninitialized]
2238 | value *= gaussianExponentB*xyzA[piDirectionA] - gaussianExponentB*xyzB[piDirectionA];
| ^
cndo/Cndo2.cpp:2225:21: note: 'piDirectionA' was declared here
2225 | CartesianType piDirectionA;
| ^~~~~~~~~~~~
cndo/Cndo2.cpp:3631:36: warning: 'anotherAxis' may be used uninitialized [-Wmaybe-uninitialized]
3631 | value *= -8.0*gauMultAB*dxyz[anotherAxis]
| ^~~~~~~~~~~
cndo/Cndo2.cpp:3605:21: note: 'anotherAxis' was declared here
3605 | CartesianType anotherAxis;
| ^~~~~~~~~~~
cndo/Cndo2.cpp:3479:35: warning: 'anotherAxis' may be used uninitialized [-Wmaybe-uninitialized]
3479 | value *= 8.0*gauMultAB*dxyz[anotherAxis]/(sqrt(3.0)*gauPlusAB*gauPlusAB*gauPlusAB);
| ^~~~~~~~~~~
cndo/Cndo2.cpp:3453:21: note: 'anotherAxis' was declared here
3453 | CartesianType anotherAxis;
| ^~~~~~~~~~~
cndo/Cndo2.cpp:3103:82: warning: 'anotherAxis2' may be used uninitialized [-Wmaybe-uninitialized]
3103 | value *= -8.0*(gaussianExponentB*gaussianExponentB)*gaussianExponentA*dxyz[anotherAxis2]/(gauPlusAB*gauPlusAB*gauPlusAB);
| ^~~~~~~~~~~~
cndo/Cndo2.cpp:3064:21: note: 'anotherAxis2' was declared here
3064 | CartesianType anotherAxis2;
| ^~~~~~~~~~~~
cndo/Cndo2.cpp:3102:34: warning: 'anotherAxis1' may be used uninitialized [-Wmaybe-uninitialized]
3102 | value = 0.5-gauMultAB*dxyz[anotherAxis1]*dxyz[anotherAxis1]/gauPlusAB;
| ^~~~~~~~~~~~
cndo/Cndo2.cpp:3063:21: note: 'anotherAxis1' was declared here
3063 | CartesianType anotherAxis1;
| ^~~~~~~~~~~~
cndo/Cndo2.cpp:3052:81: warning: 'anotherAxis2' may be used uninitialized [-Wmaybe-uninitialized]
3052 | value *= 8.0*(gaussianExponentA*gaussianExponentA)*gaussianExponentB*dxyz[anotherAxis2]/(gauPlusAB*gauPlusAB*gauPlusAB);
| ^~~~~~~~~~~~
cndo/Cndo2.cpp:3014:21: note: 'anotherAxis2' was declared here
3014 | CartesianType anotherAxis2;
| ^~~~~~~~~~~~
cndo/Cndo2.cpp:3051:34: warning: 'anotherAxis1' may be used uninitialized [-Wmaybe-uninitialized]
3051 | value = 0.5-gauMultAB*dxyz[anotherAxis1]*dxyz[anotherAxis1]/gauPlusAB;
| ^~~~~~~~~~~~
cndo/Cndo2.cpp:3013:21: note: 'anotherAxis1' was declared here
3013 | CartesianType anotherAxis1;
| ^~~~~~~~~~~~
cndo/Cndo2.cpp:2882:33: warning: 'anotherAxis' may be used uninitialized [-Wmaybe-uninitialized]
2882 | *dxyz[axis]*(dxyz[anotherAxis]*dxyz[anotherAxis])/gauPlusAB;
| ^~~~~~~~~~~
cndo/Cndo2.cpp:2842:21: note: 'anotherAxis' was declared here
2842 | CartesianType anotherAxis;
| ^~~~~~~~~~~
cndo/Cndo2.cpp:2470:40: warning: 'anotherAxis2' may be used uninitialized [-Wmaybe-uninitialized]
2470 | value *= dxyz[anotherAxis1]*dxyz[anotherAxis2];
| ^~~~~~~~~~~~
cndo/Cndo2.cpp:2443:21: note: 'anotherAxis2' was declared here
2443 | CartesianType anotherAxis2;
| ^~~~~~~~~~~~
cndo/Cndo2.cpp:2470:21: warning: 'anotherAxis1' may be used uninitialized [-Wmaybe-uninitialized]
2470 | value *= dxyz[anotherAxis1]*dxyz[anotherAxis2];
| ^~~~~~~~~~~~
cndo/Cndo2.cpp:2442:21: note: 'anotherAxis1' was declared here
2442 | CartesianType anotherAxis1;
| ^~~~~~~~~~~~
cndo/Cndo2.cpp:2435:40: warning: 'anotherAxis2' may be used uninitialized [-Wmaybe-uninitialized]
2435 | value *= dxyz[anotherAxis1]*dxyz[anotherAxis2];
| ^~~~~~~~~~~~
cndo/Cndo2.cpp:2407:21: note: 'anotherAxis2' was declared here
2407 | CartesianType anotherAxis2;
| ^~~~~~~~~~~~
cndo/Cndo2.cpp:2435:21: warning: 'anotherAxis1' may be used uninitialized [-Wmaybe-uninitialized]
2435 | value *= dxyz[anotherAxis1]*dxyz[anotherAxis2];
| ^~~~~~~~~~~~
cndo/Cndo2.cpp:2406:21: note: 'anotherAxis1' was declared here
2406 | CartesianType anotherAxis1;
| ^~~~~~~~~~~~
cndo/Cndo2.cpp:2399:21: warning: 'anotherAxis' may be used uninitialized [-Wmaybe-uninitialized]
2399 | *dxyz[anotherAxis]*overlapSASB/(gauPlusAB*gauPlusAB*gauPlusAB);
| ^~~~~~~~~~~
cndo/Cndo2.cpp:2358:21: note: 'anotherAxis' was declared here
2358 | CartesianType anotherAxis;
| ^~~~~~~~~~~
cndo/Cndo2.cpp:2293:57: warning: 'piDirectionA' may be used uninitialized [-Wmaybe-uninitialized]
2293 | double temp1 = gaussianExponentB*xyzA[piDirectionA] - gaussianExponentB*xyzB[piDirectionA];
| ^
cndo/Cndo2.cpp:2273:21: note: 'piDirectionA' was declared here
2273 | CartesianType piDirectionA;
| ^~~~~~~~~~~~
cndo/Cndo2.cpp:2169:55: warning: 'pOrbital' may be used uninitialized [-Wmaybe-uninitialized]
2169 | double overlapAOs2 = this->GetGaussianOverlapAOs(atomTypeA,
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~
2170 | valenceOrbitalA,
| ~~~~~~~~~~~~~~~~
2171 | gaussianExponentA,
| ~~~~~~~~~~~~~~~~~~
2172 | atomTypeB,
| ~~~~~~~~~~
2173 | pOrbital,
| ~~~~~~~~~
2174 | gaussianExponentB,
| ~~~~~~~~~~~~~~~~~~
2175 | dxyz[XAxis],
| ~~~~~~~~~~~~
2176 | dxyz[YAxis],
| ~~~~~~~~~~~~
2177 | dxyz[ZAxis],
| ~~~~~~~~~~~~
2178 | rAB,
| ~~~~
2179 | overlapSASB);
| ~~~~~~~~~~~~
cndo/Cndo2.cpp:2148:19: note: 'pOrbital' was declared here
2148 | OrbitalType pOrbital;
| ^~~~~~~~
mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/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]
197 | Atom* atomA;
| ^~~~~
indo/Indo.cpp:198:10: warning: unused variable 'atomB' [-Wunused-variable]
198 | 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
In file included from /usr/include/boost/smart_ptr/detail/sp_thread_sleep.hpp:22,
from /usr/include/boost/smart_ptr/detail/yield_k.hpp:23,
from /usr/include/boost/smart_ptr/detail/spinlock_gcc_atomic.hpp:14,
from /usr/include/boost/smart_ptr/detail/spinlock.hpp:42,
from /usr/include/boost/smart_ptr/detail/spinlock_pool.hpp:25,
from /usr/include/boost/smart_ptr/shared_ptr.hpp:29,
from /usr/include/boost/shared_ptr.hpp:17,
from /usr/include/boost/format/alt_sstream.hpp:22,
from /usr/include/boost/format/internals.hpp:24,
from /usr/include/boost/format.hpp:38,
from zindo/ZindoS.cpp:30:
/usr/include/boost/bind.hpp:36:1: note: '#pragma message: The practice of declaring the Bind placeholders (_1, _2, ...) in the global namespace is deprecated. Please use <boost/bind/bind.hpp> + using namespace boost::placeholders, or define BOOST_BIND_GLOBAL_PLACEHOLDERS to retain the current behavior.'
36 | BOOST_PRAGMA_MESSAGE(
| ^~~~~~~~~~~~~~~~~~~~
zindo/ZindoS.cpp: In member function 'virtual double MolDS_zindo::ZindoS::GetFockDiagElement(const MolDS_base_atoms::Atom&, int, int, const MolDS_base::Molecule&, const double* const*, const double* const*, const double*, const double* const* const* const* const* const*, bool) const':
zindo/ZindoS.cpp:265:20: warning: unused variable 'rAB' [-Wunused-variable]
265 | double rAB = molecule.GetDistanceAtoms(atomA, atomB);
| ^~~
zindo/ZindoS.cpp: In member function 'void MolDS_zindo::ZindoS::CalcNishimotoMatagaMatrix(double****, const MolDS_base::Molecule&) const':
zindo/ZindoS.cpp:764:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
764 | catch(MolDSException ex){
| ^~
zindo/ZindoS.cpp: In member function 'virtual void MolDS_zindo::ZindoS::CalcOverlapSingletSDsWithAnotherElectronicStructure(double**, const double* const*) const':
zindo/ZindoS.cpp:878:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
878 | catch(MolDSException ex){
| ^~
zindo/ZindoS.cpp: In member function 'virtual void MolDS_zindo::ZindoS::CalcOverlapESsWithAnotherElectronicStructure(double**, const double* const*, const MolDS_base::ElectronicStructure&) const':
zindo/ZindoS.cpp:939:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
939 | catch(MolDSException ex){
| ^~
zindo/ZindoS.cpp:898:31: warning: unused variable 'rhsElectronicStructure' [-Wunused-variable]
898 | const ElectronicStructure* rhsElectronicStructure = this;
| ^~~~~~~~~~~~~~~~~~~~~~
zindo/ZindoS.cpp: In member function 'virtual void MolDS_zindo::ZindoS::CalcCISProperties()':
zindo/ZindoS.cpp:1248:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
1248 | catch(MolDSException ex){
| ^~
zindo/ZindoS.cpp:1095:8: warning: unused variable 'numberOcc' [-Wunused-variable]
1095 | int numberOcc = this->molecule->GetTotalNumberValenceElectrons()/2;
| ^~~~~~~~~
zindo/ZindoS.cpp:1096:8: warning: unused variable 'numberActiveOcc' [-Wunused-variable]
1096 | int numberActiveOcc = Parameters::GetInstance()->GetActiveOccCIS();
| ^~~~~~~~~~~~~~~
zindo/ZindoS.cpp:1097:8: warning: unused variable 'numberActiveVir' [-Wunused-variable]
1097 | int numberActiveVir = Parameters::GetInstance()->GetActiveVirCIS();
| ^~~~~~~~~~~~~~~
zindo/ZindoS.cpp: In member function 'virtual void MolDS_zindo::ZindoS::CalcElectronicTransitionDipoleMoment(double*, int, int, const double* const*, const double* const*, const double* const* const*, const MolDS_base::Molecule&, const double* const*, const double* const*, const double*) const':
zindo/ZindoS.cpp:1452:34: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
1452 | catch(MolDSException ex){
| ^~
zindo/ZindoS.cpp:1490:34: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
1490 | catch(MolDSException ex){
| ^~
zindo/ZindoS.cpp:1528:34: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
1528 | catch(MolDSException ex){
| ^~
zindo/ZindoS.cpp:1568:34: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
1568 | catch(MolDSException ex){
| ^~
zindo/ZindoS.cpp: In member function 'void MolDS_zindo::ZindoS::CalcOrbitalElectronPopulationCIS(double****, const double* const*, const MolDS_base::Molecule&, const double* const*, const double* const*) const':
zindo/ZindoS.cpp:1652:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<int>::size_type' {aka 'unsigned int'} [-Wsign-compare]
1652 | for(int k=0; k<elecStates->size(); k++){
| ~^~~~~~~~~~~~~~~~~~~
zindo/ZindoS.cpp:1685:31: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
1685 | catch(MolDSException ex){
| ^~
zindo/ZindoS.cpp: In member function 'void MolDS_zindo::ZindoS::CalcAtomicElectronPopulationCIS(double***, const double* const* const*, const MolDS_base::Molecule&) const':
zindo/ZindoS.cpp:1717:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<int>::size_type' {aka 'unsigned int'} [-Wsign-compare]
1717 | for(int k=0; k<elecStates->size(); k++){
| ~^~~~~~~~~~~~~~~~~~~
zindo/ZindoS.cpp:1728:31: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
1728 | catch(MolDSException ex){
| ^~
zindo/ZindoS.cpp: In member function 'void MolDS_zindo::ZindoS::CalcAtomicUnpairedPopulationCIS(double***, const double* const* const*, const MolDS_base::Molecule&) const':
zindo/ZindoS.cpp:1763:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<int>::size_type' {aka 'unsigned int'} [-Wsign-compare]
1763 | for(int k=0; k<elecStates->size(); k++){
| ~^~~~~~~~~~~~~~~~~~~
zindo/ZindoS.cpp:1780:31: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
1780 | catch(MolDSException ex){
| ^~
zindo/ZindoS.cpp: In member function 'virtual void MolDS_zindo::ZindoS::OutputCISResults() const':
zindo/ZindoS.cpp:1793:8: warning: unused variable 'numberActiveOcc' [-Wunused-variable]
1793 | int numberActiveOcc = Parameters::GetInstance()->GetActiveOccCIS();
| ^~~~~~~~~~~~~~~
zindo/ZindoS.cpp:1794:8: warning: unused variable 'numberActiveVir' [-Wunused-variable]
1794 | int numberActiveVir = Parameters::GetInstance()->GetActiveVirCIS();
| ^~~~~~~~~~~~~~~
zindo/ZindoS.cpp: In member function 'void MolDS_zindo::ZindoS::OutputCISMulliken() const':
zindo/ZindoS.cpp:1963:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<int>::size_type' {aka 'unsigned int'} [-Wsign-compare]
1963 | for(int k=0; k<elecStates->size(); k++){
| ~^~~~~~~~~~~~~~~~~~~
zindo/ZindoS.cpp: In member function 'void MolDS_zindo::ZindoS::OutputCISUnpairedPop() const':
zindo/ZindoS.cpp:1987:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<int>::size_type' {aka 'unsigned int'} [-Wsign-compare]
1987 | for(int k=0; k<elecStates->size(); 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=]
2120 | 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=]
2268 | catch(MolDSException ex){
| ^~
zindo/ZindoS.cpp:2304:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
2304 | catch(MolDSException ex){
| ^~
zindo/ZindoS.cpp:2133:8: warning: unused variable 'numberOcc' [-Wunused-variable]
2133 | int numberOcc = Parameters::GetInstance()->GetActiveOccCIS();
| ^~~~~~~~~
zindo/ZindoS.cpp:2134:8: warning: unused variable 'numberVir' [-Wunused-variable]
2134 | int numberVir = Parameters::GetInstance()->GetActiveVirCIS();
| ^~~~~~~~~
zindo/ZindoS.cpp: In member function 'virtual void MolDS_zindo::ZindoS::CalcCISMatrix(double**) const':
zindo/ZindoS.cpp:2402:34: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
2402 | catch(MolDSException ex){
| ^~
zindo/ZindoS.cpp: In member function 'void MolDS_zindo::ZindoS::CalcEtaMatrixForce(const std::vector<int>&)':
zindo/ZindoS.cpp:2730:21: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<int>::size_type' {aka 'unsigned int'} [-Wsign-compare]
2730 | for(int n=0; n<elecStates.size(); n++){
| ~^~~~~~~~~~~~~~~~~~
zindo/ZindoS.cpp:2753:37: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
2753 | catch(MolDSException ex){
| ^~
zindo/ZindoS.cpp:2766:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
2766 | catch(MolDSException ex){
| ^~
zindo/ZindoS.cpp: In member function 'void MolDS_zindo::ZindoS::CalcZMatrixForce(const std::vector<int>&)':
zindo/ZindoS.cpp:2814:21: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<int>::size_type' {aka 'unsigned int'} [-Wsign-compare]
2814 | for(int n=0; n<elecStates.size(); n++){
| ~^~~~~~~~~~~~~~~~~~
zindo/ZindoS.cpp:2847:34: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
2847 | catch(MolDSException ex){
| ^~
zindo/ZindoS.cpp:2858:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
2858 | catch(MolDSException ex){
| ^~
zindo/ZindoS.cpp: In member function 'double MolDS_zindo::ZindoS::GetZMatrixForceElement(const double*, const double*, const double* const*, const std::vector<MoIndexPair>&, const std::vector<MoIndexPair>&, int, int) const':
zindo/ZindoS.cpp:2893:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<MolDS_zindo::ZindoS::MoIndexPair>::size_type' {aka 'unsigned int'} [-Wsign-compare]
2893 | for(int i=0; i<nonRedundantQIndeces.size(); i++){
| ~^~~~~~~~~~~~~~~~~~~~~~~~~~~~
zindo/ZindoS.cpp:2900:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<MolDS_zindo::ZindoS::MoIndexPair>::size_type' {aka 'unsigned int'} [-Wsign-compare]
2900 | for(int i=0; i<redundantQIndeces.size(); i++){
| ~^~~~~~~~~~~~~~~~~~~~~~~~~
zindo/ZindoS.cpp: In member function 'void MolDS_zindo::ZindoS::CalcDeltaVector(double*, int) const':
zindo/ZindoS.cpp:2990:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
2990 | catch(MolDSException ex){
| ^~
zindo/ZindoS.cpp: In member function 'void MolDS_zindo::ZindoS::CalcQVector(double*, const double*, const double* const*, const double* const*, const double* const*, const std::vector<MoIndexPair>&, const std::vector<MoIndexPair>&) const':
zindo/ZindoS.cpp:3050:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<MolDS_zindo::ZindoS::MoIndexPair>::size_type' {aka 'unsigned int'} [-Wsign-compare]
3050 | for(int i=0; i<nonRedundantQIndeces.size(); i++){
| ~^~~~~~~~~~~~~~~~~~~~~~~~~~~~
zindo/ZindoS.cpp:3070:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
3070 | catch(MolDSException ex){
| ^~
zindo/ZindoS.cpp:3080:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<MolDS_zindo::ZindoS::MoIndexPair>::size_type' {aka 'unsigned int'} [-Wsign-compare]
3080 | for(int i=0; i<redundantQIndeces.size(); i++){
| ~^~~~~~~~~~~~~~~~~~~~~~~~~
zindo/ZindoS.cpp:3094:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
3094 | catch(MolDSException ex){
| ^~
zindo/ZindoS.cpp: In member function 'virtual double MolDS_zindo::ZindoS::GetSmallQElement(int, int, const double* const*, const double* const*, const double* const*) const':
zindo/ZindoS.cpp:3135:20: warning: unused variable 'rAB' [-Wunused-variable]
3135 | double rAB = this->molecule->GetDistanceAtoms(atomA, atomB);
| ^~~
zindo/ZindoS.cpp: In member function 'void MolDS_zindo::ZindoS::CalcXiMatrices(double**, double**, int, const double* const*) const':
zindo/ZindoS.cpp:3246:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
3246 | catch(MolDSException ex){
| ^~
zindo/ZindoS.cpp:3268:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
3268 | catch(MolDSException ex){
| ^~
zindo/ZindoS.cpp: In member function 'void MolDS_zindo::ZindoS::CalcAuxiliaryVector(double*, const double*, const double* const*, const std::vector<MoIndexPair>&, const std::vector<MoIndexPair>&) const':
zindo/ZindoS.cpp:3296:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<MolDS_zindo::ZindoS::MoIndexPair>::size_type' {aka 'unsigned int'} [-Wsign-compare]
3296 | for(int i=0; i<nonRedundantQIndeces.size(); i++){
| ~^~~~~~~~~~~~~~~~~~~~~~~~~~~~
zindo/ZindoS.cpp:3304:31: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
3304 | catch(MolDSException ex){
| ^~
zindo/ZindoS.cpp: In member function 'void MolDS_zindo::ZindoS::CalcGammaNRMinusKNRMatrix(double**, const std::vector<MoIndexPair>&) const':
zindo/ZindoS.cpp:3342:34: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
3342 | catch(MolDSException ex){
| ^~
zindo/ZindoS.cpp: In member function 'void MolDS_zindo::ZindoS::CalcKRDagerGammaRInvMatrix(double**, const std::vector<MoIndexPair>&, const std::vector<MoIndexPair>&) const':
zindo/ZindoS.cpp:3403:34: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
3403 | catch(MolDSException ex){
| ^~
zindo/ZindoS.cpp: In member function 'virtual void MolDS_zindo::ZindoS::CalcForce(const std::vector<int>&)':
zindo/ZindoS.cpp:3753:33: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<int>::size_type' {aka 'unsigned int'} [-Wsign-compare]
3753 | for(int n=0; n<elecStates.size(); n++){
| ~^~~~~~~~~~~~~~~~~~
zindo/ZindoS.cpp:3763:30: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<int>::size_type' {aka 'unsigned int'} [-Wsign-compare]
3763 | for(int n=0; n<elecStates.size(); n++){
| ~^~~~~~~~~~~~~~~~~~
zindo/ZindoS.cpp:3697:23: warning: unused variable 'rAB' [-Wunused-variable]
3697 | double rAB = this->molecule->GetDistanceAtoms(atomA, atomB);
| ^~~
zindo/ZindoS.cpp:3819:31: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
3819 | catch(MolDSException ex){
| ^~
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 = unsigned int]':
zindo/ZindoS.cpp:93:49: required from here
zindo/../base/MallocerFreer.h:183:10: warning: unused variable 'p1d' [-Wunused-variable]
183 | T *p1d=NULL, **p2d=NULL, ***p3d=NULL,****p4d=NULL;
| ^~~
zindo/../base/MallocerFreer.h:183:22: warning: unused variable 'p2d' [-Wunused-variable]
183 | T *p1d=NULL, **p2d=NULL, ***p3d=NULL,****p4d=NULL;
| ^~~
zindo/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T*****, size_t, size_t, size_t, size_t) const [with T = double; size_t = unsigned int]':
zindo/ZindoS.cpp:139:51: required from here
zindo/../base/MallocerFreer.h:168:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
168 | catch(MolDSException ex){
| ^~
zindo/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T***, size_t, size_t) const [with T = double; size_t = unsigned int]':
zindo/ZindoS.cpp:837:51: required from here
zindo/../base/MallocerFreer.h:77:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
77 | catch(MolDSException ex){
| ^~
zindo/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T****, size_t, size_t, size_t) const [with T = double; size_t = unsigned int]':
zindo/ZindoS.cpp:1104:51: required from here
zindo/../base/MallocerFreer.h:122:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
122 | catch(MolDSException ex){
| ^~
In file included from zindo/ZindoS.cpp:39:
zindo/../mpi/MpiProcess.h: In instantiation of 'void MolDS_mpi::MpiProcess::Recv(int, int, T*, MolDS_mpi::molds_mpi_int) [with T = double; MolDS_mpi::molds_mpi_int = int]':
zindo/ZindoS.cpp:1267:52: required from here
zindo/../mpi/MpiProcess.h:54:31: warning: comparison of integer expressions of different signedness: 'MolDS_mpi::molds_mpi_int' {aka 'int'} and 'std::vector<MolDS_mpi::MpiProcess::Chunk>::size_type' {aka 'unsigned int'} [-Wsign-compare]
54 | for(molds_mpi_int i=0; i<chunks.size(); i++){
| ~^~~~~~~~~~~~~~
zindo/../mpi/MpiProcess.h: In instantiation of 'void MolDS_mpi::MpiProcess::Send(int, int, const T*, MolDS_mpi::molds_mpi_int) [with T = double; MolDS_mpi::molds_mpi_int = int]':
zindo/ZindoS.cpp:1276:52: required from here
zindo/../mpi/MpiProcess.h:40:31: warning: comparison of integer expressions of different signedness: 'MolDS_mpi::molds_mpi_int' {aka 'int'} and 'std::vector<MolDS_mpi::MpiProcess::Chunk>::size_type' {aka 'unsigned int'} [-Wsign-compare]
40 | for(molds_mpi_int i=0; i<chunks.size(); i++){
| ~^~~~~~~~~~~~~~
zindo/../mpi/MpiProcess.h: In instantiation of 'void MolDS_mpi::MpiProcess::Broadcast(T*, MolDS_mpi::molds_mpi_int, int) [with T = double; MolDS_mpi::molds_mpi_int = int]':
zindo/ZindoS.cpp:1294:51: required from here
zindo/../mpi/MpiProcess.h:69:31: warning: comparison of integer expressions of different signedness: 'MolDS_mpi::molds_mpi_int' {aka 'int'} and 'std::vector<MolDS_mpi::MpiProcess::Chunk>::size_type' {aka 'unsigned int'} [-Wsign-compare]
69 | for(molds_mpi_int i=0; i<chunks.size(); i++){
| ~^~~~~~~~~~~~~~
In file included from zindo/ZindoS.cpp:40:
zindo/../mpi/AsyncCommunicator.h: In instantiation of 'void MolDS_mpi::AsyncCommunicator::Run() [with T = double]':
zindo/ZindoS.cpp:2360:50: required from here
zindo/../mpi/AsyncCommunicator.h:62:43: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
62 | catch(MolDS_base::MolDSException ex){
| ^~
zindo/../mpi/AsyncCommunicator.h:32:11: warning: unused variable 'mpiRank' [-Wunused-variable]
32 | int mpiRank = MolDS_mpi::MpiProcess::GetInstance()->GetRank();
| ^~~~~~~
zindo/../mpi/MpiProcess.h: In instantiation of 'void MolDS_mpi::MpiProcess::AllReduce(T*, MolDS_mpi::molds_mpi_int, Op) [with T = double; Op = std::plus<double>; MolDS_mpi::molds_mpi_int = int]':
zindo/ZindoS.cpp:3843:51: required from here
zindo/../mpi/MpiProcess.h:110:40: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
110 | catch(MolDS_base::MolDSException ex){
| ^~
zindo/../mpi/MpiProcess.h: In instantiation of 'void MolDS_mpi::MpiProcess::AllReduce(const T*, MolDS_mpi::molds_mpi_int, T*, Op) [with T = double; Op = std::plus<double>; MolDS_mpi::molds_mpi_int = int]':
zindo/../mpi/MpiProcess.h:105:25: required from 'void MolDS_mpi::MpiProcess::AllReduce(T*, MolDS_mpi::molds_mpi_int, Op) [with T = double; Op = std::plus<double>; MolDS_mpi::molds_mpi_int = int]'
zindo/ZindoS.cpp:3843:51: required from here
zindo/../mpi/MpiProcess.h:92:31: warning: comparison of integer expressions of different signedness: 'MolDS_mpi::molds_mpi_int' {aka 'int'} and 'std::vector<MolDS_mpi::MpiProcess::Chunk>::size_type' {aka 'unsigned int'} [-Wsign-compare]
92 | for(molds_mpi_int i=0; i<chunks.size(); i++){
| ~^~~~~~~~~~~~~~
mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Mndo.o mndo/Mndo.cpp -g -Wall -fopenmp -O2 -fopenmp -c
In file included from /usr/include/boost/smart_ptr/detail/sp_thread_sleep.hpp:22,
from /usr/include/boost/smart_ptr/detail/yield_k.hpp:23,
from /usr/include/boost/smart_ptr/detail/spinlock_gcc_atomic.hpp:14,
from /usr/include/boost/smart_ptr/detail/spinlock.hpp:42,
from /usr/include/boost/smart_ptr/detail/spinlock_pool.hpp:25,
from /usr/include/boost/smart_ptr/shared_ptr.hpp:29,
from /usr/include/boost/shared_ptr.hpp:17,
from /usr/include/boost/format/alt_sstream.hpp:22,
from /usr/include/boost/format/internals.hpp:24,
from /usr/include/boost/format.hpp:38,
from mndo/Mndo.cpp:28:
/usr/include/boost/bind.hpp:36:1: note: '#pragma message: The practice of declaring the Bind placeholders (_1, _2, ...) in the global namespace is deprecated. Please use <boost/bind/bind.hpp> + using namespace boost::placeholders, or define BOOST_BIND_GLOBAL_PLACEHOLDERS to retain the current behavior.'
36 | BOOST_PRAGMA_MESSAGE(
| ^~~~~~~~~~~~~~~~~~~~
mndo/Mndo.cpp: In member function 'virtual double MolDS_mndo::Mndo::GetMolecularIntegralElement(int, int, int, int, const MolDS_base::Molecule&, const double* const*, const double* const*) const':
mndo/Mndo.cpp:730:37: warning: unused variable 'orbitalSigma' [-Wunused-variable]
730 | OrbitalType orbitalSigma = atomB.GetValence(sigma-firstAOIndexB);
| ^~~~~~~~~~~~
mndo/Mndo.cpp: In member function 'virtual void MolDS_mndo::Mndo::CalcCISMatrix(double**) const':
mndo/Mndo.cpp:885:46: warning: unused variable 'orbitalSigma' [-Wunused-variable]
885 | OrbitalType orbitalSigma = atomB.GetValence(sigma-firstAOIndexB);
| ^~~~~~~~~~~~
mndo/Mndo.cpp:969:31: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
969 | catch(MolDSException ex){
| ^~
mndo/Mndo.cpp: In member function 'void MolDS_mndo::Mndo::CalcHessianSCF(double**, bool) const':
mndo/Mndo.cpp:1839:20: warning: unused variable 'firstAOIndexA' [-Wunused-variable]
1839 | int firstAOIndexA = atomA.GetFirstAOIndex();
| ^~~~~~~~~~~~~
mndo/Mndo.cpp:1840:20: warning: unused variable 'lastAOIndexA' [-Wunused-variable]
1840 | int lastAOIndexA = atomA.GetLastAOIndex();
| ^~~~~~~~~~~~
mndo/Mndo.cpp:1932:31: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
1932 | catch(MolDSException ex){
| ^~
mndo/Mndo.cpp:1962:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
1962 | catch(MolDSException ex){
| ^~
mndo/Mndo.cpp: In member function 'void MolDS_mndo::Mndo::CalcOrbitalElectronPopulation1stDerivatives(double****) const':
mndo/Mndo.cpp:2022:36: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<MolDS_zindo::ZindoS::MoIndexPair>::size_type' {aka 'unsigned int'} [-Wsign-compare]
2022 | for(int k=0; k<nonRedundantQIndeces.size(); k++){
| ~^~~~~~~~~~~~~~~~~~~~~~~~~~~~
mndo/Mndo.cpp:2038:31: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
2038 | catch(MolDSException ex){
| ^~
mndo/Mndo.cpp:2063:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
2063 | catch(MolDSException ex){
| ^~
mndo/Mndo.cpp: In member function 'void MolDS_mndo::Mndo::SolveCPHF(double**, const std::vector<MolDS_zindo::ZindoS::MoIndexPair>&, const std::vector<MolDS_zindo::ZindoS::MoIndexPair>&) const':
mndo/Mndo.cpp:2090:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
2090 | catch(MolDSException ex){
| ^~
mndo/Mndo.cpp: In member function 'void MolDS_mndo::Mndo::CalcStaticFirstOrderFocks(double**, const std::vector<MolDS_zindo::ZindoS::MoIndexPair>&, const std::vector<MolDS_zindo::ZindoS::MoIndexPair>&) const':
mndo/Mndo.cpp:2114:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
2114 | catch(MolDSException ex){
| ^~
mndo/Mndo.cpp: In member function 'void MolDS_mndo::Mndo::CalcStaticFirstOrderFock(double*, const std::vector<MolDS_zindo::ZindoS::MoIndexPair>&, const std::vector<MolDS_zindo::ZindoS::MoIndexPair>&, int, MolDS_base::CartesianType) const':
mndo/Mndo.cpp:2192:27: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<MolDS_zindo::ZindoS::MoIndexPair>::size_type' {aka 'unsigned int'} [-Wsign-compare]
2192 | for(int i=0; i<nonRedundantQIndeces.size()+redundantQIndeces.size();i++){
| ~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
mndo/Mndo.cpp:2194:20: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<MolDS_zindo::ZindoS::MoIndexPair>::size_type' {aka 'unsigned int'} [-Wsign-compare]
2194 | if(i<nonRedundantQIndeces.size()){
| ~^~~~~~~~~~~~~~~~~~~~~~~~~~~~
mndo/Mndo.cpp:2280:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
2280 | catch(MolDSException ex){
| ^~
mndo/Mndo.cpp: In member function 'void MolDS_mndo::Mndo::CalcMatrixCPHF(double**, const std::vector<MolDS_zindo::ZindoS::MoIndexPair>&, const std::vector<MolDS_zindo::ZindoS::MoIndexPair>&) const':
mndo/Mndo.cpp:2393:17: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<MolDS_zindo::ZindoS::MoIndexPair>::size_type' {aka 'unsigned int'} [-Wsign-compare]
2393 | if(i<nonRedundantQIndeces.size()){
| ~^~~~~~~~~~~~~~~~~~~~~~~~~~~~
mndo/Mndo.cpp:2407:24: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<MolDS_zindo::ZindoS::MoIndexPair>::size_type' {aka 'unsigned int'} [-Wsign-compare]
2407 | for(int i=0; i<nonRedundantQIndeces.size(); i++){
| ~^~~~~~~~~~~~~~~~~~~~~~~~~~~~
mndo/Mndo.cpp:2410:27: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<MolDS_zindo::ZindoS::MoIndexPair>::size_type' {aka 'unsigned int'} [-Wsign-compare]
2410 | for(int j=0; j<nonRedundantQIndeces.size(); j++){
| ~^~~~~~~~~~~~~~~~~~~~~~~~~~~~
mndo/Mndo.cpp:2422:27: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<MolDS_zindo::ZindoS::MoIndexPair>::size_type' {aka 'unsigned int'} [-Wsign-compare]
2422 | for(int j=0; j<nonRedundantQIndeces.size(); j++){
| ~^~~~~~~~~~~~~~~~~~~~~~~~~~~~
mndo/Mndo.cpp:2436:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
2436 | catch(MolDSException ex){
| ^~
mndo/Mndo.cpp: In member function 'virtual void MolDS_mndo::Mndo::CalcForce(const std::vector<int>&)':
mndo/Mndo.cpp:2757:33: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<int>::size_type' {aka 'unsigned int'} [-Wsign-compare]
2757 | for(int n=0; n<elecStates.size(); n++){
| ~^~~~~~~~~~~~~~~~~~
mndo/Mndo.cpp:2770:30: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<int>::size_type' {aka 'unsigned int'} [-Wsign-compare]
2770 | for(int n=0; n<elecStates.size(); n++){
| ~^~~~~~~~~~~~~~~~~~
mndo/Mndo.cpp:2703:20: warning: unused variable 'firstAOIndexB' [-Wunused-variable]
2703 | int firstAOIndexB = atomB.GetFirstAOIndex();
| ^~~~~~~~~~~~~
mndo/Mndo.cpp:2704:20: warning: unused variable 'lastAOIndexB' [-Wunused-variable]
2704 | int lastAOIndexB = atomB.GetLastAOIndex();
| ^~~~~~~~~~~~
mndo/Mndo.cpp:2827:31: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
2827 | catch(MolDSException ex){
| ^~
mndo/Mndo.cpp:2667:11: warning: unused variable 'firstAOIndexA' [-Wunused-variable]
2667 | int firstAOIndexA = atomA.GetFirstAOIndex();
| ^~~~~~~~~~~~~
mndo/Mndo.cpp:2668:11: warning: unused variable 'lastAOIndexA' [-Wunused-variable]
2668 | int lastAOIndexA = atomA.GetLastAOIndex();
| ^~~~~~~~~~~~
mndo/Mndo.cpp: In member function 'void MolDS_mndo::Mndo::CalcTwoElecsTwoAtomCores(double******, const MolDS_base::Molecule&) const':
mndo/Mndo.cpp:3620:34: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
3620 | catch(MolDSException ex){
| ^~
mndo/Mndo.cpp:3574:8: warning: unused variable 'mpiHeadRank' [-Wunused-variable]
3574 | int mpiHeadRank = MolDS_mpi::MpiProcess::GetInstance()->GetHeadRank();
| ^~~~~~~~~~~
mndo/Mndo.cpp: In member function 'void MolDS_mndo::Mndo::CalcTwoElecsAtomEpcCores(double******, const MolDS_base::Molecule&) const':
mndo/Mndo.cpp:3742:34: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
3742 | catch(MolDSException ex){
| ^~
mndo/Mndo.cpp:3693:8: warning: unused variable 'mpiHeadRank' [-Wunused-variable]
3693 | int mpiHeadRank = MolDS_mpi::MpiProcess::GetInstance()->GetHeadRank();
| ^~~~~~~~~~~
mndo/Mndo.cpp: In member function 'void MolDS_mndo::Mndo::RotateDiatomicTwoElecsTwoCores1stDerivativesToSpaceFrame(double*****, const double* const* const* const*, const double* const*, const double* const* const*) const':
mndo/Mndo.cpp:4284:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
4284 | catch(MolDSException ex){
| ^~
mndo/Mndo.cpp: In member function 'void MolDS_mndo::Mndo::RotateDiatomicTwoElecsTwoCores2ndDerivativesToSpaceFrame(double******, const double* const* const* const*, const double* const* const* const* const*, const double* const*, const double* const* const*, const double* const* const* const*) const':
mndo/Mndo.cpp:4538:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
4538 | catch(MolDSException ex){
| ^~
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 = unsigned int]':
mndo/Mndo.cpp:95:46: required from here
mndo/../base/MallocerFreer.h:183:10: warning: unused variable 'p1d' [-Wunused-variable]
183 | T *p1d=NULL, **p2d=NULL, ***p3d=NULL,****p4d=NULL;
| ^~~
mndo/../base/MallocerFreer.h:183:22: warning: unused variable 'p2d' [-Wunused-variable]
183 | T *p1d=NULL, **p2d=NULL, ***p3d=NULL,****p4d=NULL;
| ^~~
mndo/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T*******, size_t, size_t, size_t, size_t, size_t, size_t) const [with T = double; size_t = unsigned int]':
mndo/Mndo.cpp:115:48: required from here
mndo/../base/MallocerFreer.h:263:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
263 | catch(MolDSException ex){
| ^~
mndo/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T*****, size_t, size_t, size_t, size_t) const [with T = double; size_t = unsigned int]':
mndo/Mndo.cpp:130:48: required from here
mndo/../base/MallocerFreer.h:168:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
168 | 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 = unsigned int]':
mndo/Mndo.cpp:142:48: required from here
mndo/../base/MallocerFreer.h:77:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
77 | catch(MolDSException ex){
| ^~
In file included from mndo/Mndo.cpp:37:
mndo/../mpi/MpiProcess.h: In instantiation of 'void MolDS_mpi::MpiProcess::Recv(int, int, T*, MolDS_mpi::molds_mpi_int) [with T = double; MolDS_mpi::molds_mpi_int = int]':
mndo/Mndo.cpp:988:52: required from here
mndo/../mpi/MpiProcess.h:54:31: warning: comparison of integer expressions of different signedness: 'MolDS_mpi::molds_mpi_int' {aka 'int'} and 'std::vector<MolDS_mpi::MpiProcess::Chunk>::size_type' {aka 'unsigned int'} [-Wsign-compare]
54 | for(molds_mpi_int i=0; i<chunks.size(); i++){
| ~^~~~~~~~~~~~~~
mndo/../mpi/MpiProcess.h: In instantiation of 'void MolDS_mpi::MpiProcess::Send(int, int, const T*, MolDS_mpi::molds_mpi_int) [with T = double; MolDS_mpi::molds_mpi_int = int]':
mndo/Mndo.cpp:997:52: required from here
mndo/../mpi/MpiProcess.h:40:31: warning: comparison of integer expressions of different signedness: 'MolDS_mpi::molds_mpi_int' {aka 'int'} and 'std::vector<MolDS_mpi::MpiProcess::Chunk>::size_type' {aka 'unsigned int'} [-Wsign-compare]
40 | for(molds_mpi_int i=0; i<chunks.size(); i++){
| ~^~~~~~~~~~~~~~
mndo/../mpi/MpiProcess.h: In instantiation of 'void MolDS_mpi::MpiProcess::Broadcast(T*, MolDS_mpi::molds_mpi_int, int) [with T = double; MolDS_mpi::molds_mpi_int = int]':
mndo/Mndo.cpp:1002:51: required from here
mndo/../mpi/MpiProcess.h:69:31: warning: comparison of integer expressions of different signedness: 'MolDS_mpi::molds_mpi_int' {aka 'int'} and 'std::vector<MolDS_mpi::MpiProcess::Chunk>::size_type' {aka 'unsigned int'} [-Wsign-compare]
69 | for(molds_mpi_int i=0; i<chunks.size(); i++){
| ~^~~~~~~~~~~~~~
mndo/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T******, size_t, size_t, size_t, size_t, size_t) const [with T = double; size_t = unsigned int]':
mndo/Mndo.cpp:1080:48: required from here
mndo/../base/MallocerFreer.h:215:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
215 | catch(MolDSException ex){
| ^~
mndo/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T********, size_t, size_t, size_t, size_t, size_t, size_t, size_t) const [with T = double; size_t = unsigned int]':
mndo/Mndo.cpp:1093:48: required from here
mndo/../base/MallocerFreer.h:312:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
312 | catch(MolDSException ex){
| ^~
mndo/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T****, size_t, size_t, size_t) const [with T = double; size_t = unsigned int]':
mndo/Mndo.cpp:1107:48: required from here
mndo/../base/MallocerFreer.h:122:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
122 | catch(MolDSException ex){
| ^~
mndo/../mpi/MpiProcess.h: In instantiation of 'void MolDS_mpi::MpiProcess::AllReduce(T*, MolDS_mpi::molds_mpi_int, Op) [with T = double; Op = std::plus<double>; MolDS_mpi::molds_mpi_int = int]':
mndo/Mndo.cpp:2852:51: required from here
mndo/../mpi/MpiProcess.h:110:40: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
110 | catch(MolDS_base::MolDSException ex){
| ^~
In file included from mndo/Mndo.cpp:38:
mndo/../mpi/AsyncCommunicator.h: In instantiation of 'void MolDS_mpi::AsyncCommunicator::Run() [with T = double]':
mndo/Mndo.cpp:3577:50: required from here
mndo/../mpi/AsyncCommunicator.h:62:43: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
62 | catch(MolDS_base::MolDSException ex){
| ^~
mndo/../mpi/AsyncCommunicator.h:32:11: warning: unused variable 'mpiRank' [-Wunused-variable]
32 | int mpiRank = MolDS_mpi::MpiProcess::GetInstance()->GetRank();
| ^~~~~~~
mndo/../mpi/MpiProcess.h: In instantiation of 'void MolDS_mpi::MpiProcess::AllReduce(const T*, MolDS_mpi::molds_mpi_int, T*, Op) [with T = double; Op = std::plus<double>; MolDS_mpi::molds_mpi_int = int]':
mndo/../mpi/MpiProcess.h:105:25: required from 'void MolDS_mpi::MpiProcess::AllReduce(T*, MolDS_mpi::molds_mpi_int, Op) [with T = double; Op = std::plus<double>; MolDS_mpi::molds_mpi_int = int]'
mndo/Mndo.cpp:2852:51: required from here
mndo/../mpi/MpiProcess.h:92:31: warning: comparison of integer expressions of different signedness: 'MolDS_mpi::molds_mpi_int' {aka 'int'} and 'std::vector<MolDS_mpi::MpiProcess::Chunk>::size_type' {aka 'unsigned int'} [-Wsign-compare]
92 | for(molds_mpi_int i=0; i<chunks.size(); i++){
| ~^~~~~~~~~~~~~~
mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Am1.o am1/Am1.cpp -g -Wall -fopenmp -O2 -fopenmp -c
am1/Am1.cpp: In member function 'virtual double MolDS_am1::Am1::GetDiatomCoreRepulsionEnergy(int, int) const':
am1/Am1.cpp:147:11: warning: unused variable 'alphaA' [-Wunused-variable]
147 | double alphaA = atomA.GetNddoAlpha(this->theory);
| ^~~~~~
am1/Am1.cpp:148:11: warning: unused variable 'alphaB' [-Wunused-variable]
148 | double alphaB = atomB.GetNddoAlpha(this->theory);
| ^~~~~~
am1/Am1.cpp: In member function 'virtual double MolDS_am1::Am1::GetDiatomCoreRepulsion1stDerivative(int, int, MolDS_base::CartesianType) const':
am1/Am1.cpp:179:11: warning: unused variable 'alphaA' [-Wunused-variable]
179 | double alphaA = atomA.GetNddoAlpha(this->theory);
| ^~~~~~
am1/Am1.cpp:180:11: warning: unused variable 'alphaB' [-Wunused-variable]
180 | double alphaB = atomB.GetNddoAlpha(this->theory);
| ^~~~~~
am1/Am1.cpp: In member function 'virtual double MolDS_am1::Am1::GetDiatomCoreRepulsion2ndDerivative(int, int, MolDS_base::CartesianType, MolDS_base::CartesianType) const':
am1/Am1.cpp:220:11: warning: unused variable 'alphaA' [-Wunused-variable]
220 | double alphaA = atomA.GetNddoAlpha(this->theory);
| ^~~~~~
am1/Am1.cpp:221:11: warning: unused variable 'alphaB' [-Wunused-variable]
221 | double alphaB = atomB.GetNddoAlpha(this->theory);
| ^~~~~~
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]
213 | 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]
81 | double time = 0.0;
| ^~~~
md/MD.cpp: In member function 'void MolDS_md::MD::CheckEnableTheoryType(MolDS_base::TheoryType)':
md/MD.cpp:244:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<MolDS_base::TheoryType>::size_type' {aka 'unsigned int'} [-Wsign-compare]
244 | for(int i=0; i<this->enableTheoryTypes.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]
169 | double kB = Parameters::GetInstance()->GetBoltzmann();
| ^~
rpmd/RPMD.cpp:171:8: warning: unused variable 'numAtom' [-Wunused-variable]
171 | int numAtom = refferenceMolecule.GetNumberAtoms();
| ^~~~~~~
rpmd/RPMD.cpp: In member function 'void MolDS_rpmd::RPMD::CheckEnableTheoryType(MolDS_base::TheoryType, int)':
rpmd/RPMD.cpp:347:21: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<MolDS_base::TheoryType>::size_type' {aka 'unsigned int'} [-Wsign-compare]
347 | for(int i=0; i<this->enableGroundStateTheoryTypes.size();i++){
| ~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
rpmd/RPMD.cpp:355:21: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<MolDS_base::TheoryType>::size_type' {aka 'unsigned int'} [-Wsign-compare]
355 | for(int i=0; i<this->enableExcitedStateTheoryTypes.size();i++){
| ~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/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=]
169 | catch(MolDSException ex){
| ^~
nasco/NASCO.cpp:93:11: warning: unused variable 'time' [-Wunused-variable]
93 | double time = 0.0;
| ^~~~
nasco/NASCO.cpp: In member function 'void MolDS_nasco::NASCO::CheckEnableTheoryType(MolDS_base::TheoryType)':
nasco/NASCO.cpp:315:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<MolDS_base::TheoryType>::size_type' {aka 'unsigned int'} [-Wsign-compare]
315 | for(int i=0; i<this->enableTheoryTypes.size();i++){
| ~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
In file included from nasco/NASCO.cpp:34:
nasco/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T***, size_t, size_t) const [with T = double; size_t = unsigned int]':
nasco/NASCO.cpp:340:48: required from here
nasco/../base/MallocerFreer.h:77:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
77 | catch(MolDSException ex){
| ^~
mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/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<MolDS_base::TheoryType>::size_type' {aka 'unsigned int'} [-Wsign-compare]
118 | for(int i=0; i<this->enableTheoryTypes.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::ElectronicStructure>, MolDS_base::Molecule&, double*, bool*) const':
optimization/ConjugateGradient.cpp:122:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
122 | catch(MolDSException ex){
| ^~
In file included from optimization/ConjugateGradient.cpp:34:
optimization/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T***, size_t, size_t) const [with T = double; size_t = unsigned int]':
optimization/ConjugateGradient.cpp:91:51: required from here
optimization/../base/MallocerFreer.h:77:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
77 | catch(MolDSException ex){
| ^~
mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/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::ElectronicStructure>, MolDS_base::Molecule&, double*, bool*) const':
optimization/BFGS.cpp:215:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
215 | catch(MolDSException ex){
| ^~
optimization/BFGS.cpp:123:13: warning: unused variable 'vectorOldCoordinates' [-Wunused-variable]
123 | double* vectorOldCoordinates = NULL;
| ^~~~~~~~~~~~~~~~~~~~
optimization/BFGS.cpp: In member function 'void MolDS_optimization::BFGS::CalcRFOStep(double*, const double* const*, const double*, double, int) const':
optimization/BFGS.cpp:302:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
302 | catch(MolDSException ex){
| ^~
optimization/BFGS.cpp: In member function 'void MolDS_optimization::BFGS::UpdateHessian(double**, int, const double*, const double*, const double*) const':
optimization/BFGS.cpp:344:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
344 | catch(MolDSException ex){
| ^~
optimization/BFGS.cpp: In member function 'void MolDS_optimization::BFGS::ShiftHessianRedundantMode(double**, const MolDS_base::Molecule&) const':
optimization/BFGS.cpp:476:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
476 | catch(MolDSException ex)
| ^~
In file included from optimization/BFGS.cpp:37:
optimization/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T***, size_t, size_t) const [with T = double; size_t = unsigned int]':
optimization/BFGS.cpp:130:43: required from here
optimization/../base/MallocerFreer.h:77:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
77 | catch(MolDSException ex){
| ^~
mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/GEDIIS.o optimization/GEDIIS.cpp -g -Wall -fopenmp -O2 -fopenmp -c
optimization/GEDIIS.cpp: In member function 'virtual void MolDS_optimization::GEDIIS::SearchMinimum(boost::shared_ptr<MolDS_base::ElectronicStructure>, MolDS_base::Molecule&, double*, bool*) const':
optimization/GEDIIS.cpp:153:31: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
153 | catch(MolDSException ex){
| ^~
optimization/GEDIIS.cpp:237:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
237 | catch(MolDSException ex){
| ^~
optimization/GEDIIS.cpp:98:13: warning: unused variable 'vectorOldCoordinates' [-Wunused-variable]
98 | double* vectorOldCoordinates = NULL;
| ^~~~~~~~~~~~~~~~~~~~
optimization/GEDIIS.cpp: In member function 'void MolDS_optimization::GEDIIS::GEDIISHistory::AddEntry(double, const MolDS_base::Molecule&, const double* const*)':
optimization/GEDIIS.cpp:277:30: warning: comparison of integer expressions of different signedness: 'std::__cxx11::list<const MolDS_optimization::GEDIIS::GEDIISHistory::Entry*>::size_type' {aka 'unsigned int'} and 'const int' [-Wsign-compare]
277 | if(this->entryList.size() > this->maxEntryCount){
| ~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~
In file included from optimization/GEDIIS.cpp:49:
optimization/GEDIIS.h: In constructor 'MolDS_optimization::GEDIIS::GEDIISHistory::Entry::Entry(double, const MolDS_base::Molecule&, const double* const*)':
optimization/GEDIIS.h:61:19: warning: 'MolDS_optimization::GEDIIS::GEDIISHistory::Entry::energy' will be initialized after [-Wreorder]
61 | double energy;
| ^~~~~~
optimization/GEDIIS.h:60:19: warning: 'int MolDS_optimization::GEDIIS::GEDIISHistory::Entry::numAtoms' [-Wreorder]
60 | int numAtoms;
| ^~~~~~~~
optimization/GEDIIS.cpp:287:1: warning: when initialized here [-Wreorder]
287 | GEDIIS::GEDIISHistory::Entry::Entry(double energy,
| ^~~~~~
optimization/GEDIIS.cpp: In member function 'void MolDS_optimization::GEDIIS::GEDIISHistory::SolveGEDIISEquation(double*, double**, double**)':
optimization/GEDIIS.cpp:367:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
367 | catch(MolDSException ex){
| ^~
In file included from optimization/GEDIIS.cpp:36:
optimization/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T***, size_t, size_t) const [with T = double; size_t = unsigned int]':
optimization/GEDIIS.cpp:109:43: required from here
optimization/../base/MallocerFreer.h:77:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
77 | catch(MolDSException ex){
| ^~
mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/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=]
73 | catch(MolDSException ex){
| ^~
base/MolDS.cpp: In member function 'void MolDS_base::MolDS::CalculateElectronicStructureOnce(MolDS_base::Molecule*, bool*) const':
base/MolDS.cpp:167:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
167 | catch(MolDSException ex){
| ^~
base/MolDS.cpp: In member function 'void MolDS_base::MolDS::DoMC(MolDS_base::Molecule*, bool*) const':
base/MolDS.cpp:179:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
179 | catch(MolDSException ex){
| ^~
base/MolDS.cpp: In member function 'void MolDS_base::MolDS::DoMD(MolDS_base::Molecule*, bool*) const':
base/MolDS.cpp:191:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
191 | catch(MolDSException ex){
| ^~
base/MolDS.cpp: In member function 'void MolDS_base::MolDS::DoRPMD(MolDS_base::Molecule*, bool*) const':
base/MolDS.cpp:202:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
202 | catch(MolDSException ex){
| ^~
base/MolDS.cpp: In member function 'void MolDS_base::MolDS::DoNASCO(MolDS_base::Molecule*, bool*) const':
base/MolDS.cpp:213:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
213 | catch(MolDSException ex){
| ^~
base/MolDS.cpp: In member function 'void MolDS_base::MolDS::OptimizeGeometry(MolDS_base::Molecule*, bool*) const':
base/MolDS.cpp:224:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
224 | catch(MolDSException ex){
| ^~
base/MolDS.cpp: In member function 'void MolDS_base::MolDS::DiagonalizePrincipalAxes(MolDS_base::Molecule*, bool*) const':
base/MolDS.cpp:234:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
234 | catch(MolDSException ex){
| ^~
base/MolDS.cpp: In member function 'void MolDS_base::MolDS::TranslateMolecule(MolDS_base::Molecule*, bool*) const':
base/MolDS.cpp:244:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
244 | catch(MolDSException ex){
| ^~
base/MolDS.cpp: In member function 'void MolDS_base::MolDS::RotateMolecule(MolDS_base::Molecule*, bool*) const':
base/MolDS.cpp:254:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
254 | catch(MolDSException ex){
| ^~
mpicxx -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:
b17779de980583a0470b6ca73c7ce923 ../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 ^[\<\>]
< Core Dipole moment: 3.552714e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.030099e-15 -2.389595e-06 2.389595e-01 2.389595e-01
> Core Dipole moment: 3.663736e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.312290e-15 -2.389595e-06 2.389595e-01 2.389595e-01
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 ^[\<\>]
< Core Dipole moment: 3.552714e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.030099e-15 -2.389595e-06 2.389595e-01 2.389595e-01
> Core Dipole moment: 3.663736e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.312290e-15 -2.389595e-06 2.389595e-01 2.389595e-01
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 ^[\<\>]
< Core Dipole moment: 3.552714e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.030099e-15 -2.389595e-06 2.389595e-01 2.389595e-01
> Core Dipole moment: 3.663736e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.312290e-15 -2.389595e-06 2.389595e-01 2.389595e-01
>>> 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 ^[\<\>]
< Core Dipole moment: 3.552714e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.030099e-15 -2.389595e-06 2.389595e-01 2.389595e-01
> Core Dipole moment: 3.663736e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.312290e-15 -2.389595e-06 2.389595e-01 2.389595e-01
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 ^[\<\>]
< Core Dipole moment: 3.552714e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.030099e-15 -2.389595e-06 2.389595e-01 2.389595e-01
> Core Dipole moment: 3.663736e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.312290e-15 -2.389595e-06 2.389595e-01 2.389595e-01
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 ^[\<\>]
< Core Dipole moment: 3.552714e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.030099e-15 -2.389595e-06 2.389595e-01 2.389595e-01
> Core Dipole moment: 3.663736e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.312290e-15 -2.389595e-06 2.389595e-01 2.389595e-01
>>> C2H6 <<<
MPI processes: 1
MKL_NUM_THREADS:1
OMP_NUM_THREADS:1
command: ../src/molds < c2h6_zindos_davidsonCIS_singlet.in > temp.dat
command: diff c2h6_zindos_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 1
MKL_NUM_THREADS:2
OMP_NUM_THREADS:2
command: ../src/molds < c2h6_zindos_davidsonCIS_singlet.in > temp.dat
command: diff c2h6_zindos_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 2
MKL_NUM_THREADS:4
OMP_NUM_THREADS:2
command: mpirun -np 2 ../src/molds c2h6_zindos_davidsonCIS_singlet.in > temp.dat
command: diff c2h6_zindos_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
>>> H2S <<<
MPI processes: 1
MKL_NUM_THREADS:1
OMP_NUM_THREADS:1
command: ../src/molds < h2s_zindos_davidsonCIS_singlet.in > temp.dat
command: diff h2s_zindos_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 1
MKL_NUM_THREADS:2
OMP_NUM_THREADS:2
command: ../src/molds < h2s_zindos_davidsonCIS_singlet.in > temp.dat
command: diff h2s_zindos_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 2
MKL_NUM_THREADS:4
OMP_NUM_THREADS:2
command: mpirun -np 2 ../src/molds h2s_zindos_davidsonCIS_singlet.in > temp.dat
command: diff h2s_zindos_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
------------------------------------------------
---------- Test of ZINDO/HF-Force ------------
------------------------------------------------
>>> C2H6 <<<
MPI processes: 1
MKL_NUM_THREADS:1
OMP_NUM_THREADS:1
command: ../src/molds < c2h6_zindos_force.in > temp.dat
command: diff c2h6_zindos_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 1
MKL_NUM_THREADS:2
OMP_NUM_THREADS:2
command: ../src/molds < c2h6_zindos_force.in > temp.dat
command: diff c2h6_zindos_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 2
MKL_NUM_THREADS:4
OMP_NUM_THREADS:2
command: mpirun -np 2 ../src/molds c2h6_zindos_force.in > temp.dat
command: diff c2h6_zindos_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
---------------------------------------------------
---------- Test of ZINDO/CIS-singlet-force --------
---------- Without Davidson for the CIS --------
---------------------------------------------------
>>> C2H6 <<<
MPI processes: 1
MKL_NUM_THREADS:1
OMP_NUM_THREADS:1
command: ../src/molds < c2h6_zindos_directCIS_singlet_force.in > temp.dat
command: diff c2h6_zindos_directCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
< Total dipole moment: 32 1.920828e-01 -3.846657e-02 -6.746100e-03 1.960128e-01 4.882259e-01 -9.777228e-02 -1.714688e-02 4.982148e-01
> Total dipole moment: 32 1.920828e-01 -3.846657e-02 -6.746100e-03 1.960128e-01 4.882260e-01 -9.777228e-02 -1.714688e-02 4.982148e-01
MPI processes: 1
MKL_NUM_THREADS:2
OMP_NUM_THREADS:2
command: ../src/molds < c2h6_zindos_directCIS_singlet_force.in > temp.dat
command: diff c2h6_zindos_directCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
< Total dipole moment: 32 1.920828e-01 -3.846657e-02 -6.746100e-03 1.960128e-01 4.882259e-01 -9.777228e-02 -1.714688e-02 4.982148e-01
> Total dipole moment: 32 1.920828e-01 -3.846657e-02 -6.746100e-03 1.960128e-01 4.882260e-01 -9.777228e-02 -1.714688e-02 4.982148e-01
MPI processes: 2
MKL_NUM_THREADS:4
OMP_NUM_THREADS:2
command: mpirun -np 2 ../src/molds c2h6_zindos_directCIS_singlet_force.in > temp.dat
command: diff c2h6_zindos_directCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
< Total dipole moment: 32 1.920828e-01 -3.846657e-02 -6.746100e-03 1.960128e-01 4.882259e-01 -9.777228e-02 -1.714688e-02 4.982148e-01
> Total dipole moment: 32 1.920828e-01 -3.846657e-02 -6.746100e-03 1.960128e-01 4.882260e-01 -9.777228e-02 -1.714688e-02 4.982148e-01
-------------------------------------------
---------- Test of MNDO/HF ----------
-------------------------------------------
>>> CH4 <<<
MPI processes: 1
MKL_NUM_THREADS:1
OMP_NUM_THREADS:1
command: ../src/molds < ch4_mndo.in > temp.dat
command: diff ch4_mndo.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 1
MKL_NUM_THREADS:2
OMP_NUM_THREADS:2
command: ../src/molds < ch4_mndo.in > temp.dat
command: diff ch4_mndo.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 2
MKL_NUM_THREADS:4
OMP_NUM_THREADS:2
command: mpirun -np 2 ../src/molds ch4_mndo.in > temp.dat
command: diff ch4_mndo.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
>>> C2H6 <<<
MPI processes: 1
MKL_NUM_THREADS:1
OMP_NUM_THREADS:1
command: ../src/molds < c2h6_mndo.in > temp.dat
command: diff c2h6_mndo.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 1
MKL_NUM_THREADS:2
OMP_NUM_THREADS:2
command: ../src/molds < c2h6_mndo.in > temp.dat
command: diff c2h6_mndo.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 2
MKL_NUM_THREADS:4
OMP_NUM_THREADS:2
command: mpirun -np 2 ../src/molds c2h6_mndo.in > temp.dat
command: diff c2h6_mndo.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
---------------------------------------------------
---------- Test of MNDO/CIS-singlet ---------
---------- Without Davidson for the CIS ---------
---------------------------------------------------
>>> CH4 <<<
MPI processes: 1
MKL_NUM_THREADS:1
OMP_NUM_THREADS:1
command: ../src/molds < ch4_mndo_directCIS_singlet.in > temp.dat
command: diff ch4_mndo_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
< Core Dipole moment: 3.552714e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.030099e-15 -2.389595e-06 2.389595e-01 2.389595e-01
> Core Dipole moment: 3.663736e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.312290e-15 -2.389595e-06 2.389595e-01 2.389595e-01
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 ^[\<\>]
< Core Dipole moment: 3.552714e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.030099e-15 -2.389595e-06 2.389595e-01 2.389595e-01
> Core Dipole moment: 3.663736e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.312290e-15 -2.389595e-06 2.389595e-01 2.389595e-01
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 ^[\<\>]
< Core Dipole moment: 3.552714e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.030099e-15 -2.389595e-06 2.389595e-01 2.389595e-01
> Core Dipole moment: 3.663736e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.312290e-15 -2.389595e-06 2.389595e-01 2.389595e-01
>>> 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 ^[\<\>]
< Core Dipole moment: 3.552714e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.030099e-15 -2.389595e-06 2.389595e-01 2.389595e-01
> Core Dipole moment: 3.663736e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.312290e-15 -2.389595e-06 2.389595e-01 2.389595e-01
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 ^[\<\>]
< Core Dipole moment: 3.552714e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.030099e-15 -2.389595e-06 2.389595e-01 2.389595e-01
> Core Dipole moment: 3.663736e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.312290e-15 -2.389595e-06 2.389595e-01 2.389595e-01
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 ^[\<\>]
< Core Dipole moment: 3.552714e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.030099e-15 -2.389595e-06 2.389595e-01 2.389595e-01
> Core Dipole moment: 3.663736e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.312290e-15 -2.389595e-06 2.389595e-01 2.389595e-01
>>> 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: 3.074661e-10 8.366644e-09
< Error: 1.227439e-09 3.340060e-08
> Error: 1.227408e-09 3.339973e-08
< Error: 2.730806e-09 7.430960e-08
> Error: 2.730809e-09 7.430970e-08
< Error: 4.810836e-09 1.309106e-07
> Error: 4.810829e-09 1.309104e-07
< Error: 7.500400e-09 2.040979e-07
> Error: 7.500372e-09 2.040971e-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: 3.074661e-10 8.366644e-09
< Error: 1.227439e-09 3.340060e-08
> Error: 1.227408e-09 3.339973e-08
< Error: 2.730806e-09 7.430960e-08
> Error: 2.730816e-09 7.430989e-08
< Error: 4.810836e-09 1.309106e-07
> Error: 4.810829e-09 1.309104e-07
< Error: 7.500400e-09 2.040979e-07
> Error: 7.500365e-09 2.040969e-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: 3.074661e-10 8.366644e-09
< Error: 1.227439e-09 3.340060e-08
> Error: 1.227408e-09 3.339973e-08
< Error: 2.730806e-09 7.430960e-08
> Error: 2.730816e-09 7.430989e-08
< Error: 4.810836e-09 1.309106e-07
> Error: 4.810829e-09 1.309104e-07
< Error: 7.500400e-09 2.040979e-07
> Error: 7.500365e-09 2.040969e-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: 2.668210e-07 7.260626e-06
> Error: 2.668210e-07 7.260627e-06
< Error: 2.198940e-07 5.983667e-06
> Error: 2.198940e-07 5.983668e-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: 2.198940e-07 5.983667e-06
> Error: 2.198940e-07 5.983668e-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: 2.668210e-07 7.260626e-06
> Error: 2.668210e-07 7.260627e-06
< Error: 2.198940e-07 5.983667e-06
> Error: 2.198940e-07 5.983668e-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: 2.198960e-07 5.983723e-06
> Error: 2.198960e-07 5.983724e-06
< Error: 2.892472e-07 7.870879e-06
> Error: 2.892472e-07 7.870880e-06
MPI processes: 1
MKL_NUM_THREADS:2
OMP_NUM_THREADS:2
command: ../src/molds < c2h6_mndo_davidsonCIS_singlet_force.in > temp.dat
command: diff c2h6_mndo_davidsonCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
< Error: 2.668212e-07 7.260631e-06
> Error: 2.668212e-07 7.260632e-06
< Error: 2.892472e-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: 2.892472e-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 ^[\<\>]
< Core Dipole moment: 3.552714e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.030099e-15 -2.389595e-06 2.389595e-01 2.389595e-01
> Core Dipole moment: 3.663736e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.312290e-15 -2.389595e-06 2.389595e-01 2.389595e-01
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 ^[\<\>]
< Core Dipole moment: 3.552714e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.030099e-15 -2.389595e-06 2.389595e-01 2.389595e-01
> Core Dipole moment: 3.663736e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.312290e-15 -2.389595e-06 2.389595e-01 2.389595e-01
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 ^[\<\>]
< Core Dipole moment: 3.552714e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.030099e-15 -2.389595e-06 2.389595e-01 2.389595e-01
> Core Dipole moment: 3.663736e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.312290e-15 -2.389595e-06 2.389595e-01 2.389595e-01
>>> 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
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
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
---------------------------------------------------
---------- 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 ^[\<\>]
< Core Dipole moment: 3.552714e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.030099e-15 -2.389595e-06 2.389595e-01 2.389595e-01
> Core Dipole moment: 3.663736e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.312290e-15 -2.389595e-06 2.389595e-01 2.389595e-01
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 ^[\<\>]
< Core Dipole moment: 3.552714e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.030099e-15 -2.389595e-06 2.389595e-01 2.389595e-01
> Core Dipole moment: 3.663736e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.312290e-15 -2.389595e-06 2.389595e-01 2.389595e-01
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 ^[\<\>]
< Core Dipole moment: 3.552714e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.030099e-15 -2.389595e-06 2.389595e-01 2.389595e-01
> Core Dipole moment: 3.663736e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.312290e-15 -2.389595e-06 2.389595e-01 2.389595e-01
>>> 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: 3.533760e-10 9.615927e-09
< Error: 1.411196e-09 3.840092e-08
> Error: 1.407654e-09 3.830453e-08
< Error: 3.134435e-09 8.529300e-08
> Error: 3.134044e-09 8.528236e-08
< Error: 5.520974e-09 1.502345e-07
> Error: 5.521091e-09 1.502377e-07
< Error: 8.608080e-09 2.342396e-07
> Error: 8.609938e-09 2.342902e-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: 3.533760e-10 9.615927e-09
< Error: 1.411196e-09 3.840092e-08
> Error: 1.407662e-09 3.830473e-08
< Error: 3.134435e-09 8.529300e-08
> Error: 3.134051e-09 8.528256e-08
< Error: 5.520974e-09 1.502345e-07
> Error: 5.521098e-09 1.502379e-07
< Error: 8.608080e-09 2.342396e-07
> Error: 8.609952e-09 2.342906e-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: 3.533760e-10 9.615927e-09
< Error: 1.411196e-09 3.840092e-08
> Error: 1.407662e-09 3.830473e-08
< Error: 3.134435e-09 8.529300e-08
> Error: 3.134051e-09 8.528256e-08
< Error: 5.520974e-09 1.502345e-07
> Error: 5.521098e-09 1.502379e-07
< Error: 8.608080e-09 2.342396e-07
> Error: 8.609952e-09 2.342906e-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 1.792338e-04 -6.882499e-02 3.475501e-03 6.891292e-02 4.555670e-04 -1.749357e-01 8.833845e-03 1.751592e-01
> Transition dipole moment: 0 -> 10 1.792338e-04 -6.882499e-02 3.475501e-03 6.891292e-02 4.555669e-04 -1.749357e-01 8.833845e-03 1.751592e-01
< Error: 2.983714e-07 8.119164e-06
> Error: 2.983698e-07 8.119120e-06
< Transition dipole moment: 0 -> 10 2.001950e-04 -6.870956e-02 3.453658e-03 6.879659e-02 5.088450e-04 -1.746423e-01 8.778326e-03 1.748635e-01
> Transition dipole moment: 0 -> 10 2.001949e-04 -6.870956e-02 3.453658e-03 6.879659e-02 5.088449e-04 -1.746423e-01 8.778326e-03 1.748635e-01
< Error: 2.946238e-07 8.017187e-06
> Error: 2.946248e-07 8.017214e-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 -1.204093e-06 6.672750e-02 -9.898869e-02 -1.377204e-01 -3.060499e-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
< Transition dipole moment: 0 -> 10 2.335316e-04 -6.851517e-02 3.417653e-03 6.860075e-02 5.935782e-04 -1.741482e-01 8.686809e-03 1.743658e-01
> Transition dipole moment: 0 -> 10 2.335315e-04 -6.851517e-02 3.417653e-03 6.860075e-02 5.935781e-04 -1.741482e-01 8.686809e-03 1.743658e-01
< Error: 2.292038e-07 6.237002e-06
> Error: 2.292049e-07 6.237034e-06
< 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
< Transition dipole moment: 0 -> 10 2.810612e-04 -6.824413e-02 3.367232e-03 6.832773e-02 7.143865e-04 -1.734593e-01 8.558652e-03 1.736718e-01
> Transition dipole moment: 0 -> 10 2.810613e-04 -6.824413e-02 3.367232e-03 6.832773e-02 7.143866e-04 -1.734593e-01 8.558652e-03 1.736718e-01
< Error: 3.309167e-07 9.004774e-06
> Error: 3.309180e-07 9.004810e-06
< Error: 3.183561e-07 8.662979e-06
> Error: 3.183563e-07 8.662985e-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 1.792338e-04 -6.882499e-02 3.475501e-03 6.891292e-02 4.555670e-04 -1.749357e-01 8.833845e-03 1.751592e-01
> Transition dipole moment: 0 -> 10 1.792338e-04 -6.882499e-02 3.475501e-03 6.891292e-02 4.555669e-04 -1.749357e-01 8.833845e-03 1.751592e-01
< Error: 2.983714e-07 8.119164e-06
> Error: 2.983698e-07 8.119120e-06
< Transition dipole moment: 0 -> 10 2.001950e-04 -6.870956e-02 3.453658e-03 6.879659e-02 5.088450e-04 -1.746423e-01 8.778326e-03 1.748635e-01
> Transition dipole moment: 0 -> 10 2.001949e-04 -6.870956e-02 3.453658e-03 6.879659e-02 5.088449e-04 -1.746423e-01 8.778326e-03 1.748635e-01
< Error: 2.946238e-07 8.017187e-06
> Error: 2.946249e-07 8.017214e-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 -1.204093e-06 6.672750e-02 -9.898869e-02 -1.377204e-01 -3.060499e-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
< Transition dipole moment: 0 -> 10 2.335316e-04 -6.851517e-02 3.417653e-03 6.860075e-02 5.935782e-04 -1.741482e-01 8.686809e-03 1.743658e-01
> Transition dipole moment: 0 -> 10 2.335315e-04 -6.851517e-02 3.417653e-03 6.860075e-02 5.935781e-04 -1.741482e-01 8.686809e-03 1.743658e-01
< Error: 2.292038e-07 6.237002e-06
> Error: 2.292049e-07 6.237034e-06
< 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
< Transition dipole moment: 0 -> 10 2.810612e-04 -6.824413e-02 3.367232e-03 6.832773e-02 7.143865e-04 -1.734593e-01 8.558652e-03 1.736718e-01
> Transition dipole moment: 0 -> 10 2.810613e-04 -6.824413e-02 3.367232e-03 6.832773e-02 7.143866e-04 -1.734593e-01 8.558652e-03 1.736718e-01
< Error: 3.309167e-07 9.004774e-06
> Error: 3.309180e-07 9.004810e-06
< Error: 3.183561e-07 8.662979e-06
> Error: 3.183563e-07 8.662985e-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 1.792338e-04 -6.882499e-02 3.475501e-03 6.891292e-02 4.555670e-04 -1.749357e-01 8.833845e-03 1.751592e-01
> Transition dipole moment: 0 -> 10 1.792338e-04 -6.882499e-02 3.475501e-03 6.891292e-02 4.555669e-04 -1.749357e-01 8.833845e-03 1.751592e-01
< Error: 2.983714e-07 8.119164e-06
> Error: 2.983698e-07 8.119120e-06
< Transition dipole moment: 0 -> 10 2.001950e-04 -6.870956e-02 3.453658e-03 6.879659e-02 5.088450e-04 -1.746423e-01 8.778326e-03 1.748635e-01
> Transition dipole moment: 0 -> 10 2.001949e-04 -6.870956e-02 3.453658e-03 6.879659e-02 5.088449e-04 -1.746423e-01 8.778326e-03 1.748635e-01
< Error: 2.946238e-07 8.017187e-06
> Error: 2.946249e-07 8.017214e-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 -1.204093e-06 6.672750e-02 -9.898869e-02 -1.377204e-01 -3.060499e-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
< Transition dipole moment: 0 -> 10 2.335316e-04 -6.851517e-02 3.417653e-03 6.860075e-02 5.935782e-04 -1.741482e-01 8.686809e-03 1.743658e-01
> Transition dipole moment: 0 -> 10 2.335315e-04 -6.851517e-02 3.417653e-03 6.860075e-02 5.935781e-04 -1.741482e-01 8.686809e-03 1.743658e-01
< Error: 2.292038e-07 6.237002e-06
> Error: 2.292049e-07 6.237034e-06
< 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
< Transition dipole moment: 0 -> 10 2.810612e-04 -6.824413e-02 3.367232e-03 6.832773e-02 7.143865e-04 -1.734593e-01 8.558652e-03 1.736718e-01
> Transition dipole moment: 0 -> 10 2.810613e-04 -6.824413e-02 3.367232e-03 6.832773e-02 7.143866e-04 -1.734593e-01 8.558652e-03 1.736718e-01
< Error: 3.309167e-07 9.004774e-06
> Error: 3.309180e-07 9.004810e-06
< Error: 3.183561e-07 8.662979e-06
> Error: 3.183563e-07 8.662985e-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: 2.983687e-07 8.119091e-06
< Error: 2.946161e-07 8.016975e-06
> Error: 2.946192e-07 8.017061e-06
< Error: 2.291961e-07 6.236794e-06
> Error: 2.291985e-07 6.236859e-06
< Error: 3.309081e-07 9.004540e-06
> Error: 3.309049e-07 9.004451e-06
< Error: 3.183379e-07 8.662485e-06
> Error: 3.183374e-07 8.662471e-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: 2.983687e-07 8.119091e-06
< Error: 2.946161e-07 8.016975e-06
> Error: 2.946192e-07 8.017061e-06
< Error: 2.291961e-07 6.236794e-06
> Error: 2.291985e-07 6.236859e-06
< Error: 3.309081e-07 9.004540e-06
> Error: 3.309049e-07 9.004452e-06
< Error: 3.183379e-07 8.662485e-06
> Error: 3.183374e-07 8.662471e-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: 2.983687e-07 8.119091e-06
< Error: 2.946161e-07 8.016975e-06
> Error: 2.946192e-07 8.017061e-06
< Error: 2.291961e-07 6.236794e-06
> Error: 2.291985e-07 6.236859e-06
< Error: 3.309081e-07 9.004540e-06
> Error: 3.309049e-07 9.004452e-06
< Error: 3.183379e-07 8.662485e-06
> Error: 3.183374e-07 8.662471e-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 ^[\<\>]
< Core Dipole moment: 3.552714e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.030099e-15 -2.389595e-06 2.389595e-01 2.389595e-01
> Core Dipole moment: 3.663736e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.312290e-15 -2.389595e-06 2.389595e-01 2.389595e-01
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 ^[\<\>]
< Core Dipole moment: 3.552714e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.030099e-15 -2.389595e-06 2.389595e-01 2.389595e-01
> Core Dipole moment: 3.663736e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.312290e-15 -2.389595e-06 2.389595e-01 2.389595e-01
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 ^[\<\>]
< Core Dipole moment: 3.552714e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.030099e-15 -2.389595e-06 2.389595e-01 2.389595e-01
> Core Dipole moment: 3.663736e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.312290e-15 -2.389595e-06 2.389595e-01 2.389595e-01
>>> 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 ^[\<\>]
< Core Dipole moment: 3.552714e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.030099e-15 -2.389595e-06 2.389595e-01 2.389595e-01
> Core Dipole moment: 3.663736e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.312290e-15 -2.389595e-06 2.389595e-01 2.389595e-01
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 ^[\<\>]
< Core Dipole moment: 3.552714e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.030099e-15 -2.389595e-06 2.389595e-01 2.389595e-01
> Core Dipole moment: 3.663736e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.312290e-15 -2.389595e-06 2.389595e-01 2.389595e-01
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 ^[\<\>]
< Core Dipole moment: 3.552714e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.030099e-15 -2.389595e-06 2.389595e-01 2.389595e-01
> Core Dipole moment: 3.663736e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.312290e-15 -2.389595e-06 2.389595e-01 2.389595e-01
>>> 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: 2.011831e-10 5.474514e-09
< Error: 8.029879e-10 2.185059e-08
> Error: 8.029453e-10 2.184943e-08
< Error: 1.819158e-09 4.950221e-08
> Error: 1.819009e-09 4.949815e-08
< Error: 3.230431e-09 8.790521e-08
> Error: 3.230371e-09 8.790356e-08
< Error: 5.011284e-09 1.363651e-07
> Error: 5.011170e-09 1.363620e-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: 2.011831e-10 5.474514e-09
< Error: 8.029879e-10 2.185059e-08
> Error: 8.029382e-10 2.184923e-08
< Error: 1.819158e-09 4.950221e-08
> Error: 1.819002e-09 4.949796e-08
< Error: 3.230431e-09 8.790521e-08
> Error: 3.230371e-09 8.790356e-08
< Error: 5.011284e-09 1.363651e-07
> Error: 5.011170e-09 1.363620e-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: 2.011831e-10 5.474514e-09
< Error: 8.029879e-10 2.185059e-08
> Error: 8.029382e-10 2.184923e-08
< Error: 1.819158e-09 4.950221e-08
> Error: 1.819002e-09 4.949796e-08
< Error: 3.230431e-09 8.790521e-08
> Error: 3.230371e-09 8.790356e-08
< Error: 5.011284e-09 1.363651e-07
> Error: 5.011170e-09 1.363620e-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: -1.943718e-07 -5.289168e-06
< Error: -1.493673e-07 -4.064525e-06
> Error: -1.493674e-07 -4.064526e-06
< Error: -1.677722e-07 -4.565350e-06
> Error: -1.677723e-07 -4.565353e-06
< Error: -1.885110e-07 -5.129687e-06
> Error: -1.885111e-07 -5.129689e-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: -1.943717e-07 -5.289165e-06
> Error: -1.943718e-07 -5.289167e-06
< Error: -1.493673e-07 -4.064525e-06
> Error: -1.493674e-07 -4.064526e-06
< Error: -1.677722e-07 -4.565350e-06
> Error: -1.677723e-07 -4.565353e-06
< Error: -1.885110e-07 -5.129687e-06
> Error: -1.885111e-07 -5.129689e-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: -1.943718e-07 -5.289167e-06
< Error: -1.493673e-07 -4.064525e-06
> Error: -1.493674e-07 -4.064526e-06
< Error: -1.677722e-07 -4.565350e-06
> Error: -1.677723e-07 -4.565353e-06
< Error: -1.885110e-07 -5.129687e-06
> Error: -1.885111e-07 -5.129689e-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: -1.769129e-07 -4.814083e-06
< Error: -1.943798e-07 -5.289386e-06
> Error: -1.943798e-07 -5.289387e-06
< Error: -1.493853e-07 -4.065012e-06
> Error: -1.493853e-07 -4.065014e-06
< Error: -1.678035e-07 -4.566203e-06
> Error: -1.678036e-07 -4.566206e-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: -1.769129e-07 -4.814083e-06
< Error: -1.943798e-07 -5.289386e-06
> Error: -1.943798e-07 -5.289387e-06
< Error: -1.493853e-07 -4.065012e-06
> Error: -1.493853e-07 -4.065014e-06
< Error: -1.678035e-07 -4.566203e-06
> Error: -1.678036e-07 -4.566206e-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: -1.769129e-07 -4.814083e-06
< Error: -1.943798e-07 -5.289386e-06
> Error: -1.943798e-07 -5.289387e-06
< Error: -1.493853e-07 -4.065012e-06
> Error: -1.493853e-07 -4.065014e-06
< Error: -1.678035e-07 -4.566203e-06
> Error: -1.678036e-07 -4.566206e-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: 1.803588e-10 4.907853e-09
< Error: 7.215366e-10 1.963417e-08
> Error: 7.214620e-10 1.963214e-08
< Error: 1.636071e-09 4.452011e-08
> Error: 1.636117e-09 4.452137e-08
< Error: 2.906285e-09 7.908467e-08
> Error: 2.906335e-09 7.908603e-08
< Error: 4.507811e-09 1.226648e-07
> Error: 4.507825e-09 1.226651e-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: 1.803588e-10 4.907853e-09
< Error: 7.215366e-10 1.963417e-08
> Error: 7.214620e-10 1.963214e-08
< Error: 1.636071e-09 4.452011e-08
> Error: 1.636117e-09 4.452137e-08
< Error: 2.906285e-09 7.908467e-08
> Error: 2.906335e-09 7.908603e-08
< Error: 4.507811e-09 1.226648e-07
> Error: 4.507825e-09 1.226651e-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: 1.803588e-10 4.907853e-09
< Error: 7.215366e-10 1.963417e-08
> Error: 7.214620e-10 1.963214e-08
< Error: 1.636071e-09 4.452011e-08
> Error: 1.636117e-09 4.452137e-08
< Error: 2.906285e-09 7.908467e-08
> Error: 2.906335e-09 7.908603e-08
< Error: 4.507811e-09 1.226648e-07
> Error: 4.507825e-09 1.226651e-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: -1.536693e-07 -4.181588e-06
> Error: -1.536693e-07 -4.181589e-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: -1.536693e-07 -4.181588e-06
> Error: -1.536693e-07 -4.181589e-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: -1.536693e-07 -4.181588e-06
> Error: -1.536693e-07 -4.181589e-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 -3.760289e-06
< Error: -1.536696e-07 -4.181595e-06
> Error: -1.536695e-07 -4.181593e-06
< Error: -1.324459e-07 -3.604065e-06
> Error: -1.324458e-07 -3.604064e-06
< Error: -1.510680e-07 -4.110801e-06
> Error: -1.510679e-07 -4.110799e-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 -3.760289e-06
< Error: -1.536696e-07 -4.181595e-06
> Error: -1.536695e-07 -4.181593e-06
< Error: -1.324459e-07 -3.604065e-06
> Error: -1.324458e-07 -3.604064e-06
< Error: -1.510680e-07 -4.110801e-06
> Error: -1.510679e-07 -4.110799e-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 -3.760289e-06
< Error: -1.536696e-07 -4.181595e-06
> Error: -1.536695e-07 -4.181593e-06
< Error: -1.324459e-07 -3.604065e-06
> Error: -1.324458e-07 -3.604064e-06
< Error: -1.510680e-07 -4.110801e-06
> Error: -1.510679e-07 -4.110799e-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 -2.498002e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -6.349289e-16 7.174023e-01
< Core Dipole moment: -9.550199e-04 -1.913164e-02 3.905131e-04 1.915944e-02 -2.427419e-03 -4.862778e-02 9.925855e-04 4.869844e-02
> Core Dipole moment: -9.550199e-04 -1.913164e-02 3.905131e-04 1.915944e-02 -2.427419e-03 -4.862778e-02 9.925854e-04 4.869844e-02
MPI processes: 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 -2.498002e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -6.349289e-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: -9.285133e-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 -2.498002e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -6.349289e-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: -1.431517e-06 [a.u.]
> Energy difference: -1.431516e-06 [a.u.]
< Energy difference: -9.285132e-07 [a.u.]
> Energy difference: -9.285133e-07 [a.u.]
------------------------------------------------
---- Test of PM3/PDDG/Conjugate gradient ------
------------------------------------------------
>>> C2H6 <<<
MPI processes: 1
MKL_NUM_THREADS:1
OMP_NUM_THREADS:1
command: ../src/molds < c2h6_pm3pddg_opt_conjugate.in > temp.dat
command: diff c2h6_pm3pddg_opt_conjugate.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
< Core Dipole moment: -2.436649e-01 -1.424472e-01 -5.273559e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -1.340405e-15 7.174023e-01
> Core Dipole moment: -2.436649e-01 -1.424472e-01 -2.498002e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -6.349289e-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 -2.498002e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -6.349289e-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 -2.498002e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -6.349289e-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 -2.498002e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -6.349289e-16 7.174023e-01
< actual energy change = -6.340346e-07
> actual energy change = -6.340347e-07
< Energy difference: -6.340346e-07 [a.u.]
> Energy difference: -6.340347e-07 [a.u.]
MPI processes: 1
MKL_NUM_THREADS:2
OMP_NUM_THREADS:2
command: ../src/molds < c2h6_pm3pddg_opt_bfgs.in > temp.dat
command: diff c2h6_pm3pddg_opt_bfgs.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
> Initial trust radius: 0.300000
> Max size of the optimization step: 0.300000
< Core Dipole moment: -2.436649e-01 -1.424472e-01 -5.273559e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -1.340405e-15 7.174023e-01
> Core Dipole moment: -2.436649e-01 -1.424472e-01 -2.498002e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -6.349289e-16 7.174023e-01
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 -2.498002e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -6.349289e-16 7.174023e-01
------------------------------------------------
------ 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 -2.498002e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -6.349289e-16 7.174023e-01
< Core Dipole moment: 3.741490e-04 -5.709242e-02 1.743622e-02 5.969679e-02 9.509921e-04 -1.451145e-01 4.431846e-02 1.517341e-01
> Core Dipole moment: 3.741490e-04 -5.709242e-02 1.743622e-02 5.969679e-02 9.509922e-04 -1.451145e-01 4.431846e-02 1.517341e-01
< 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.]
< Current Heap(Leaked): 0.010752[MB].
> Current Heap(Leaked): 0.009408[MB].
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 -2.498002e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -6.349289e-16 7.174023e-01
< actual/expected energy change = 1.400875
> actual/expected energy change = 1.400874
< Current Heap(Leaked): 0.010752[MB].
> Current Heap(Leaked): 0.009408[MB].
---------------------------------------------------
--------- 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 5.541310e-10 1.507879e-08
< Error 2.215110e-09 6.027669e-08
> Error 2.215231e-09 6.027998e-08
< Error 4.979285e-09 1.354943e-07
> Error 4.979320e-09 1.354953e-07
< Error 8.839990e-09 2.405503e-07
> Error 8.840097e-09 2.405532e-07
< Error 1.378834e-08 3.752030e-07
> Error 1.378859e-08 3.752097e-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 5.541523e-10 1.507937e-08
< Error 2.215110e-09 6.027669e-08
> Error 2.215238e-09 6.028017e-08
< Error 4.979285e-09 1.354943e-07
> Error 4.979320e-09 1.354953e-07
< Error 8.839990e-09 2.405503e-07
> Error 8.840104e-09 2.405534e-07
< Error 1.378834e-08 3.752030e-07
> Error 1.378859e-08 3.752097e-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 5.541523e-10 1.507937e-08
< Error 2.215110e-09 6.027669e-08
> Error 2.215238e-09 6.028017e-08
< Error 4.979285e-09 1.354943e-07
> Error 4.979320e-09 1.354953e-07
< Error 8.839990e-09 2.405503e-07
> Error 8.840104e-09 2.405534e-07
< Error 1.378834e-08 3.752030e-07
> Error 1.378859e-08 3.752097e-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 1.357847e-11 3.694920e-10
< Error 6.147616e-11 1.672865e-09
> Error 6.140510e-11 1.670931e-09
< Error 1.656701e-10 4.508150e-09
> Error 1.655991e-10 4.506217e-09
< Error 3.619363e-10 9.848866e-09
> Error 3.618652e-10 9.846932e-09
< Error 6.995009e-10 1.903454e-08
> Error 6.995435e-10 1.903570e-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 1.357847e-11 3.694920e-10
< Error 6.147616e-11 1.672865e-09
> Error 6.139800e-11 1.670738e-09
< Error 1.656701e-10 4.508150e-09
> Error 1.655778e-10 4.505637e-09
< Error 3.619363e-10 9.848866e-09
> Error 3.618723e-10 9.847125e-09
< Error 6.995009e-10 1.903454e-08
> Error 6.995364e-10 1.903551e-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 1.357847e-11 3.694920e-10
< Error 6.147616e-11 1.672865e-09
> Error 6.139800e-11 1.670738e-09
< Error 1.656701e-10 4.508150e-09
> Error 1.655778e-10 4.505637e-09
< Error 3.619363e-10 9.848866e-09
> Error 3.618723e-10 9.847125e-09
< Error 6.995009e-10 1.903454e-08
> Error 6.995364e-10 1.903551e-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: 1.999414e-10 5.440726e-09
< Error: 7.976322e-10 2.170485e-08
> Error: 7.976393e-10 2.170504e-08
< Error: 1.806463e-09 4.915674e-08
> Error: 1.806477e-09 4.915713e-08
< Error: 3.207925e-09 8.729277e-08
> Error: 3.207861e-09 8.729103e-08
< Error: 4.976553e-09 1.354200e-07
> Error: 4.976542e-09 1.354197e-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: 1.999414e-10 5.440726e-09
< Error: 1.806463e-09 4.915674e-08
> Error: 1.806477e-09 4.915713e-08
< Error: 3.207925e-09 8.729277e-08
> Error: 3.207861e-09 8.729103e-08
< Error: 4.976553e-09 1.354200e-07
> Error: 4.976542e-09 1.354197e-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: 1.999414e-10 5.440726e-09
< Error: 1.806463e-09 4.915674e-08
> Error: 1.806477e-09 4.915713e-08
< Error: 3.207925e-09 8.729277e-08
> Error: 3.207861e-09 8.729103e-08
< Error: 4.976553e-09 1.354200e-07
> Error: 4.976542e-09 1.354197e-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(+0x27b8d) [0x56658b8d]
> ../src/molds(+0x27cd5) [0x56658cd5]
> ../src/molds(+0xc8b8) [0x5663d8b8]
> ../src/molds(+0x417e2) [0x566727e2]
> ../src/molds(+0x794dc) [0x566aa4dc]
> ../src/molds(+0x79795) [0x566aa795]
> ../src/molds(+0xd58a2) [0x567068a2]
> ../src/molds(+0xd5be0) [0x56706be0]
> ../src/molds(+0xd4fc7) [0x56705fc7]
> ../src/molds(+0xdbd80) [0x5670cd80]
> ../src/molds(+0xf2ab3) [0x56723ab3]
> ../src/molds(+0xf3086) [0x56724086]
> ../src/molds(+0x260b0) [0x566570b0]
> /lib/i386-linux-gnu/libc.so.6(+0x23295) [0xf619c295]
> /lib/i386-linux-gnu/libc.so.6(__libc_start_main+0x88) [0xf619c358]
> ../src/molds(+0x261c7) [0x566571c7]
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(+0x27b8d) [0x5664bb8d]
> ../src/molds(+0x27cd5) [0x5664bcd5]
> ../src/molds(+0xc8b8) [0x566308b8]
> ../src/molds(+0x417e2) [0x566657e2]
> ../src/molds(+0x794dc) [0x5669d4dc]
> ../src/molds(+0x79795) [0x5669d795]
> ../src/molds(+0xd58a2) [0x566f98a2]
> ../src/molds(+0xd5be0) [0x566f9be0]
> ../src/molds(+0xd4fc7) [0x566f8fc7]
> ../src/molds(+0xdbd80) [0x566ffd80]
> ../src/molds(+0xf2ab3) [0x56716ab3]
> ../src/molds(+0xf3086) [0x56717086]
> ../src/molds(+0x260b0) [0x5664a0b0]
> /lib/i386-linux-gnu/libc.so.6(+0x23295) [0xf6238295]
> /lib/i386-linux-gnu/libc.so.6(__libc_start_main+0x88) [0xf6238358]
> ../src/molds(+0x261c7) [0x5664a1c7]
make[1]: Leaving directory '/build/molds-0.3.1'
fakeroot debian/rules binary
dh binary
dh: warning: Compatibility levels before 10 are deprecated (level 7 in use)
dh_testroot
dh_prep
dh_auto_install --destdir=debian/molds/
dh_auto_install: warning: Compatibility levels before 10 are deprecated (level 7 in use)
dh_install
dh_install: warning: Compatibility levels before 10 are deprecated (level 7 in use)
dh_installdocs
dh_installdocs: warning: Compatibility levels before 10 are deprecated (level 7 in use)
dh_installchangelogs
dh_installchangelogs: warning: Compatibility levels before 10 are deprecated (level 7 in use)
dh_installexamples
dh_installexamples: warning: Compatibility levels before 10 are deprecated (level 7 in use)
dh_lintian
dh_lintian: warning: Compatibility levels before 10 are deprecated (level 7 in use)
dh_perl
dh_link
dh_link: warning: Compatibility levels before 10 are deprecated (level 7 in use)
dh_strip_nondeterminism
dh_compress
dh_compress: warning: Compatibility levels before 10 are deprecated (level 7 in use)
dh_fixperms
dh_missing
dh_missing: warning: Compatibility levels before 10 are deprecated (level 7 in use)
dh_strip
dh_strip: warning: Compatibility levels before 10 are deprecated (level 7 in use)
dh_makeshlibs
dh_makeshlibs: warning: Compatibility levels before 10 are deprecated (level 7 in use)
dh_shlibdeps
dh_shlibdeps: warning: Compatibility levels before 10 are deprecated (level 7 in use)
dh_installdeb
dh_installdeb: warning: Compatibility levels before 10 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' in '../molds_0.3.1-1_i386.deb'.
dpkg-deb: building package 'molds-dbgsym' in '../molds-dbgsym_0.3.1-1_i386.deb'.
dpkg-genbuildinfo --build=binary -O../molds_0.3.1-1_i386.buildinfo
dpkg-genchanges --build=binary -O../molds_0.3.1-1_i386.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)
dpkg-genchanges: warning: unknown information field 'Dm-Upload-Allowed' in input data in general section of control info file
dpkg-genchanges: info: including full source code in upload
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/105513 and its subdirectories
I: Current time: Thu Jul 11 16:25:27 -12 2024
I: pbuilder-time-stamp: 1720758327
Fri Jun 9 22:02:34 UTC 2023 I: 1st build successful. Starting 2nd build on remote node ionos12-i386.debian.net.
Fri Jun 9 22:02:34 UTC 2023 I: Preparing to do remote build '2' on ionos12-i386.debian.net.
Fri Jun 9 22:13:00 UTC 2023 I: Deleting $TMPDIR on ionos12-i386.debian.net.
Fri Jun 9 22:13:01 UTC 2023 I: molds_0.3.1-1_i386.changes:
Format: 1.8
Date: Sun, 26 Oct 2014 20:09:18 +0100
Source: molds
Binary: molds molds-dbgsym
Architecture: i386
Version: 0.3.1-1
Distribution: unstable
Urgency: medium
Maintainer: Debichem Team <debichem-devel@lists.alioth.debian.org>
Changed-By: Michael Banck <mbanck@debian.org>
Description:
molds - Semi-empirical electronic structure and molecular dynamics
Changes:
molds (0.3.1-1) unstable; urgency=medium
.
* New upstream release.
* Acknowledge NMU.
* debian/patches/makefile_flags.patch: Updated.
* debian/patches/testsuite_output.patch: Updated, one hunk applied upstream.
* debian/patches/testsuite_output.patch: Fixed patch to not filter out
everything.
* debian/control (Standards-Version): Bumped to 3.9.6.
Checksums-Sha1:
f58dd7ddfbd33655587d68e1f82a84acc33605c6 7901708 molds-dbgsym_0.3.1-1_i386.deb
5a5b8ad43c004e063616cdb9455519a885b43654 8357 molds_0.3.1-1_i386.buildinfo
8bab7cf4e6d09b469594582d3e873ec4a3bc869b 402564 molds_0.3.1-1_i386.deb
Checksums-Sha256:
c397a41b135d4a7c90bd1ab2dc9204c6653748060d6b211a72e8c28941a5d0e0 7901708 molds-dbgsym_0.3.1-1_i386.deb
e49a98550a743c83489f3e717ee9075a3fafed34696264c78ca041aa0b283a0c 8357 molds_0.3.1-1_i386.buildinfo
c23dddf847e50c368ade67207c08c44022a6ad480696cf2b5a08517473a62be5 402564 molds_0.3.1-1_i386.deb
Files:
ffe535d63279159ac962a2795cb262f4 7901708 debug optional molds-dbgsym_0.3.1-1_i386.deb
a977255c312e5dfb95b64fd81d1ba4d7 8357 science optional molds_0.3.1-1_i386.buildinfo
11e01bd9f718010e462cd2498e4559a6 402564 science optional molds_0.3.1-1_i386.deb
Fri Jun 9 22:13:02 UTC 2023 I: diffoscope 242 will be used to compare the two builds:
# Profiling output for: /usr/bin/diffoscope --timeout 7200 --html /srv/reproducible-results/rbuild-debian/r-b-build.iyG6eHgX/molds_0.3.1-1.diffoscope.html --text /srv/reproducible-results/rbuild-debian/r-b-build.iyG6eHgX/molds_0.3.1-1.diffoscope.txt --json /srv/reproducible-results/rbuild-debian/r-b-build.iyG6eHgX/molds_0.3.1-1.diffoscope.json --profile=- /srv/reproducible-results/rbuild-debian/r-b-build.iyG6eHgX/b1/molds_0.3.1-1_i386.changes /srv/reproducible-results/rbuild-debian/r-b-build.iyG6eHgX/b2/molds_0.3.1-1_i386.changes
## command (total time: 0.000s)
0.000s 1 call cmp (internal)
## has_same_content_as (total time: 0.000s)
0.000s 1 call abc.DotChangesFile
## main (total time: 0.464s)
0.464s 2 calls outputs
0.000s 1 call cleanup
## recognizes (total time: 0.120s)
0.119s 12 calls diffoscope.comparators.binary.FilesystemFile
0.000s 10 calls abc.DotChangesFile
## specialize (total time: 0.000s)
0.000s 1 call specialize
Fri Jun 9 22:13:03 UTC 2023 I: diffoscope 242 found no differences in the changes files, and a .buildinfo file also exists.
Fri Jun 9 22:13:03 UTC 2023 I: molds from bookworm built successfully and reproducibly on i386.
Fri Jun 9 22:13:04 UTC 2023 I: Submitting .buildinfo files to external archives:
Fri Jun 9 22:13:04 UTC 2023 I: Submitting 12K b1/molds_0.3.1-1_i386.buildinfo.asc
Fri Jun 9 22:13:06 UTC 2023 I: Submitting 12K b2/molds_0.3.1-1_i386.buildinfo.asc
Fri Jun 9 22:13:07 UTC 2023 I: Done submitting .buildinfo files to http://buildinfo.debian.net/api/submit.
Fri Jun 9 22:13:07 UTC 2023 I: Done submitting .buildinfo files.
Fri Jun 9 22:13:07 UTC 2023 I: Removing signed molds_0.3.1-1_i386.buildinfo.asc files:
removed './b1/molds_0.3.1-1_i386.buildinfo.asc'
removed './b2/molds_0.3.1-1_i386.buildinfo.asc'