Wed Nov 20 02:09:16 UTC 2024 I: starting to build molds/unstable/armhf on jenkins on '2024-11-20 02:09'
Wed Nov 20 02:09:16 UTC 2024 I: The jenkins build log is/was available at https://jenkins.debian.net/userContent/reproducible/debian/build_service/armhf_17/10533/console.log
Wed Nov 20 02:09:16 UTC 2024 I: Downloading source for unstable/molds=0.3.1-2
--2024-11-20 02:09:17-- http://deb.debian.org/debian/pool/main/m/molds/molds_0.3.1-2.dsc
Connecting to 46.16.76.132:3128... connected.
Proxy request sent, awaiting response... 200 OK
Length: 2070 (2.0K) [text/prs.lines.tag]
Saving to: ‘molds_0.3.1-2.dsc’
0K .. 100% 344M=0s
2024-11-20 02:09:17 (344 MB/s) - ‘molds_0.3.1-2.dsc’ saved [2070/2070]
Wed Nov 20 02:09:17 UTC 2024 I: molds_0.3.1-2.dsc
-----BEGIN PGP SIGNED MESSAGE-----
Hash: SHA512
Format: 3.0 (quilt)
Source: molds
Binary: molds
Architecture: any
Version: 0.3.1-2
Maintainer: Debichem Team <debichem-devel@lists.alioth.debian.org>
Uploaders: Michael Banck <mbanck@debian.org>
Homepage: https://osdn.net/projects/molds/
Standards-Version: 4.7.0
Vcs-Browser: https://salsa.debian.org/debichem-team/molds
Vcs-Git: https://salsa.debian.org/debichem-team/molds.git
Build-Depends: debhelper-compat (= 13), ruby, gawk, libopenblas-dev, liblapacke-dev, libblas-dev, libboost-dev, libboost-mpi-dev, libboost-serialization-dev, libboost-thread-dev, mpi-default-bin, mpi-default-dev
Package-List:
molds deb science optional arch=any
Checksums-Sha1:
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4c9979c7bf09d41c246432b24d3ff2e30bdb77e745feadb9a979c173eae841fc 5276 molds_0.3.1-2.debian.tar.xz
Files:
5b74e912bcda313c0b0c76930dd6a500 1048977 molds_0.3.1.orig.tar.gz
84a021c259d38fe52f0b54e3609d3184 5276 molds_0.3.1-2.debian.tar.xz
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Wed Nov 20 02:09:17 UTC 2024 I: Checking whether the package is not for us
Wed Nov 20 02:09:17 UTC 2024 I: Starting 1st build on remote node virt32b-armhf-rb.debian.net.
Wed Nov 20 02:09:17 UTC 2024 I: Preparing to do remote build '1' on virt32b-armhf-rb.debian.net.
Wed Nov 20 02:21:00 UTC 2024 I: Deleting $TMPDIR on virt32b-armhf-rb.debian.net.
I: pbuilder: network access will be disabled during build
I: Current time: Tue Nov 19 14:09:24 -12 2024
I: pbuilder-time-stamp: 1732068564
I: Building the build Environment
I: extracting base tarball [/var/cache/pbuilder/unstable-reproducible-base.tgz]
I: copying local configuration
W: --override-config is not set; not updating apt.conf Read the manpage for details.
I: mounting /proc filesystem
I: mounting /sys filesystem
I: creating /{dev,run}/shm
I: mounting /dev/pts filesystem
I: redirecting /dev/ptmx to /dev/pts/ptmx
I: policy-rc.d already exists
I: Copying source file
I: copying [molds_0.3.1-2.dsc]
I: copying [./molds_0.3.1.orig.tar.gz]
I: copying [./molds_0.3.1-2.debian.tar.xz]
I: Extracting source
gpgv: Signature made Sat Nov 9 16:56:50 2024
gpgv: using RSA key F1F007320A035541F0A663CA578A0494D1C646D1
gpgv: issuer "tille@debian.org"
gpgv: Can't check signature: No public key
dpkg-source: warning: cannot verify inline signature for ./molds_0.3.1-2.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_0.3.1-2.debian.tar.xz
dpkg-source: info: using patch list from debian/patches/series
dpkg-source: info: applying makefile_flags.patch
dpkg-source: info: applying testsuite_output.patch
dpkg-source: info: applying fix-ftbfs-with-GCC-4.9.patch
I: Not using root during the build.
I: Installing the build-deps
I: user script /srv/workspace/pbuilder/9927/tmp/hooks/D02_print_environment starting
I: set
BUILDDIR='/build/reproducible-path'
BUILDUSERGECOS='first user,first room,first work-phone,first home-phone,first other'
BUILDUSERNAME='pbuilder1'
BUILD_ARCH='armhf'
DEBIAN_FRONTEND='noninteractive'
DEB_BUILD_OPTIONS='buildinfo=+all reproducible=+all parallel=3 '
DISTRIBUTION='unstable'
HOME='/root'
HOST_ARCH='armhf'
IFS='
'
INVOCATION_ID='5611bf0a0d514e3a87ffb0154cf1baa0'
LANG='C'
LANGUAGE='en_US:en'
LC_ALL='C'
MAIL='/var/mail/root'
OPTIND='1'
PATH='/usr/sbin:/usr/bin:/sbin:/bin:/usr/games'
PBCURRENTCOMMANDLINEOPERATION='build'
PBUILDER_OPERATION='build'
PBUILDER_PKGDATADIR='/usr/share/pbuilder'
PBUILDER_PKGLIBDIR='/usr/lib/pbuilder'
PBUILDER_SYSCONFDIR='/etc'
PPID='9927'
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.bavU0MTR/pbuilderrc_TbbY --distribution unstable --hookdir /etc/pbuilder/first-build-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/unstable-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/r-b-build.bavU0MTR/b1 --logfile b1/build.log molds_0.3.1-2.dsc'
SUDO_GID='112'
SUDO_UID='106'
SUDO_USER='jenkins'
TERM='unknown'
TZ='/usr/share/zoneinfo/Etc/GMT+12'
USER='root'
_='/usr/bin/systemd-run'
http_proxy='http://10.0.0.15:3142/'
I: uname -a
Linux virt32b 6.1.0-27-armmp-lpae #1 SMP Debian 6.1.115-1 (2024-11-01) armv7l GNU/Linux
I: ls -l /bin
lrwxrwxrwx 1 root root 7 Aug 4 21:30 /bin -> usr/bin
I: user script /srv/workspace/pbuilder/9927/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: armhf
Maintainer: Debian Pbuilder Team <pbuilder-maint@lists.alioth.debian.org>
Description: Dummy package to satisfy dependencies with aptitude - created by pbuilder
This package was created automatically by pbuilder to satisfy the
build-dependencies of the package being currently built.
Depends: debhelper-compat (= 13), ruby, gawk, libopenblas-dev, liblapacke-dev, libblas-dev, libboost-dev, libboost-mpi-dev, libboost-serialization-dev, libboost-thread-dev, mpi-default-bin, mpi-default-dev
dpkg-deb: building package 'pbuilder-satisfydepends-dummy' in '/tmp/satisfydepends-aptitude/pbuilder-satisfydepends-dummy.deb'.
Selecting previously unselected package pbuilder-satisfydepends-dummy.
(Reading database ... 19686 files and directories currently installed.)
Preparing to unpack .../pbuilder-satisfydepends-dummy.deb ...
Unpacking pbuilder-satisfydepends-dummy (0.invalid.0) ...
dpkg: pbuilder-satisfydepends-dummy: dependency problems, but configuring anyway as you requested:
pbuilder-satisfydepends-dummy depends on debhelper-compat (= 13); however:
Package debhelper-compat is not installed.
pbuilder-satisfydepends-dummy depends on ruby; however:
Package ruby is not installed.
pbuilder-satisfydepends-dummy depends on gawk; however:
Package gawk is not installed.
pbuilder-satisfydepends-dummy depends on libopenblas-dev; however:
Package libopenblas-dev is not installed.
pbuilder-satisfydepends-dummy depends on liblapacke-dev; however:
Package liblapacke-dev is not installed.
pbuilder-satisfydepends-dummy depends on libblas-dev; however:
Package libblas-dev is not installed.
pbuilder-satisfydepends-dummy depends on libboost-dev; however:
Package libboost-dev is not installed.
pbuilder-satisfydepends-dummy depends on libboost-mpi-dev; however:
Package libboost-mpi-dev is not installed.
pbuilder-satisfydepends-dummy depends on libboost-serialization-dev; however:
Package libboost-serialization-dev is not installed.
pbuilder-satisfydepends-dummy depends on libboost-thread-dev; however:
Package libboost-thread-dev is not installed.
pbuilder-satisfydepends-dummy depends on mpi-default-bin; however:
Package mpi-default-bin is not installed.
pbuilder-satisfydepends-dummy depends on mpi-default-dev; however:
Package mpi-default-dev is not installed.
Setting up pbuilder-satisfydepends-dummy (0.invalid.0) ...
Reading package lists...
Building dependency tree...
Reading state information...
Initializing package states...
Writing extended state information...
Building tag database...
pbuilder-satisfydepends-dummy is already installed at the requested version (0.invalid.0)
pbuilder-satisfydepends-dummy is already installed at the requested version (0.invalid.0)
The following NEW packages will be installed:
autoconf{a} automake{a} autopoint{a} autotools-dev{a} bsdextrautils{a} ca-certificates{a} debhelper{a} dh-autoreconf{a} dh-strip-nondeterminism{a} dwz{a} file{a} gawk{a} gettext{a} gettext-base{a} gfortran-14{a} gfortran-14-arm-linux-gnueabihf{a} groff-base{a} hwloc-nox{a} intltool-debian{a} libarchive-zip-perl{a} libblas-dev{a} libblas3{a} libboost-atomic1.83-dev{a} libboost-atomic1.83.0{a} libboost-chrono1.83-dev{a} libboost-chrono1.83.0t64{a} libboost-date-time1.83-dev{a} libboost-date-time1.83.0{a} libboost-dev{a} libboost-mpi-dev{a} libboost-mpi1.83-dev{a} libboost-mpi1.83.0{a} libboost-serialization-dev{a} libboost-serialization1.83-dev{a} libboost-serialization1.83.0{a} libboost-system1.83-dev{a} libboost-system1.83.0{a} libboost-thread-dev{a} libboost-thread1.83-dev{a} libboost-thread1.83.0{a} libboost1.83-dev{a} libdebhelper-perl{a} libedit2{a} libelf1t64{a} libfile-stripnondeterminism-perl{a} libgfortran-14-dev{a} libgfortran5{a} libhwloc-dev{a} libhwloc15{a} libicu72{a} liblapacke{a} liblapacke-dev{a} libltdl-dev{a} libltdl7{a} libmagic-mgc{a} libmagic1t64{a} libmpich-dev{a} libmpich12{a} libncurses6{a} libnuma-dev{a} libnuma1{a} libopenblas-dev{a} libopenblas-pthread-dev{a} libopenblas0{a} libopenblas0-pthread{a} libpipeline1{a} libreadline8t64{a} libruby{a} libruby3.1t64{a} libsigsegv2{a} libslurm41t64{a} libtmglib-dev{a} libtmglib3{a} libtool{a} libuchardet0{a} libxml2{a} libyaml-0-2{a} m4{a} man-db{a} mpi-default-bin{a} mpi-default-dev{a} mpich{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}
The following packages are RECOMMENDED but will NOT be installed:
curl fonts-lato libarchive-cpio-perl libgpm2 libhwloc-plugins libjs-jquery libmail-sendmail-perl lynx wget zip
0 packages upgraded, 95 newly installed, 0 to remove and 0 not upgraded.
Need to get 63.3 MB of archives. After unpacking 374 MB will be used.
Writing extended state information...
Get: 1 http://deb.debian.org/debian unstable/main armhf readline-common all 8.2-5 [69.3 kB]
Get: 2 http://deb.debian.org/debian unstable/main armhf libreadline8t64 armhf 8.2-5 [146 kB]
Get: 3 http://deb.debian.org/debian unstable/main armhf libsigsegv2 armhf 2.14-1+b2 [33.6 kB]
Get: 4 http://deb.debian.org/debian unstable/main armhf gawk armhf 1:5.2.1-2+b2 [630 kB]
Get: 5 http://deb.debian.org/debian unstable/main armhf sensible-utils all 0.0.24 [24.8 kB]
Get: 6 http://deb.debian.org/debian unstable/main armhf openssl armhf 3.3.2-2 [1348 kB]
Get: 7 http://deb.debian.org/debian unstable/main armhf ca-certificates all 20240203 [158 kB]
Get: 8 http://deb.debian.org/debian unstable/main armhf libmagic-mgc armhf 1:5.45-3+b1 [314 kB]
Get: 9 http://deb.debian.org/debian unstable/main armhf libmagic1t64 armhf 1:5.45-3+b1 [98.5 kB]
Get: 10 http://deb.debian.org/debian unstable/main armhf file armhf 1:5.45-3+b1 [42.3 kB]
Get: 11 http://deb.debian.org/debian unstable/main armhf gettext-base armhf 0.22.5-2 [195 kB]
Get: 12 http://deb.debian.org/debian unstable/main armhf libuchardet0 armhf 0.0.8-1+b2 [65.6 kB]
Get: 13 http://deb.debian.org/debian unstable/main armhf groff-base armhf 1.23.0-5 [1091 kB]
Get: 14 http://deb.debian.org/debian unstable/main armhf bsdextrautils armhf 2.40.2-11 [83.6 kB]
Get: 15 http://deb.debian.org/debian unstable/main armhf libpipeline1 armhf 1.5.8-1 [35.0 kB]
Get: 16 http://deb.debian.org/debian unstable/main armhf man-db armhf 2.13.0-1 [1382 kB]
Get: 17 http://deb.debian.org/debian unstable/main armhf m4 armhf 1.4.19-4 [264 kB]
Get: 18 http://deb.debian.org/debian unstable/main armhf autoconf all 2.72-3 [493 kB]
Get: 19 http://deb.debian.org/debian unstable/main armhf autotools-dev all 20220109.1 [51.6 kB]
Get: 20 http://deb.debian.org/debian unstable/main armhf automake all 1:1.16.5-1.3 [823 kB]
Get: 21 http://deb.debian.org/debian unstable/main armhf autopoint all 0.22.5-2 [723 kB]
Get: 22 http://deb.debian.org/debian unstable/main armhf libdebhelper-perl all 13.20 [89.7 kB]
Get: 23 http://deb.debian.org/debian unstable/main armhf libtool all 2.4.7-8 [517 kB]
Get: 24 http://deb.debian.org/debian unstable/main armhf dh-autoreconf all 20 [17.1 kB]
Get: 25 http://deb.debian.org/debian unstable/main armhf libarchive-zip-perl all 1.68-1 [104 kB]
Get: 26 http://deb.debian.org/debian unstable/main armhf libfile-stripnondeterminism-perl all 1.14.0-1 [19.5 kB]
Get: 27 http://deb.debian.org/debian unstable/main armhf dh-strip-nondeterminism all 1.14.0-1 [8448 B]
Get: 28 http://deb.debian.org/debian unstable/main armhf libelf1t64 armhf 0.192-4 [184 kB]
Get: 29 http://deb.debian.org/debian unstable/main armhf dwz armhf 0.15-1+b2 [106 kB]
Get: 30 http://deb.debian.org/debian unstable/main armhf libicu72 armhf 72.1-5+b1 [9088 kB]
Get: 31 http://deb.debian.org/debian unstable/main armhf libxml2 armhf 2.12.7+dfsg+really2.9.14-0.2+b1 [605 kB]
Get: 32 http://deb.debian.org/debian unstable/main armhf gettext armhf 0.22.5-2 [1485 kB]
Get: 33 http://deb.debian.org/debian unstable/main armhf intltool-debian all 0.35.0+20060710.6 [22.9 kB]
Get: 34 http://deb.debian.org/debian unstable/main armhf po-debconf all 1.0.21+nmu1 [248 kB]
Get: 35 http://deb.debian.org/debian unstable/main armhf debhelper all 13.20 [915 kB]
Get: 36 http://deb.debian.org/debian unstable/main armhf libgfortran5 armhf 14.2.0-8 [263 kB]
Get: 37 http://deb.debian.org/debian unstable/main armhf libgfortran-14-dev armhf 14.2.0-8 [315 kB]
Get: 38 http://deb.debian.org/debian unstable/main armhf gfortran-14-arm-linux-gnueabihf armhf 14.2.0-8 [8724 kB]
Get: 39 http://deb.debian.org/debian unstable/main armhf gfortran-14 armhf 14.2.0-8 [12.2 kB]
Get: 40 http://deb.debian.org/debian unstable/main armhf libhwloc15 armhf 2.11.2-1 [134 kB]
Get: 41 http://deb.debian.org/debian unstable/main armhf hwloc-nox armhf 2.11.2-1 [201 kB]
Get: 42 http://deb.debian.org/debian unstable/main armhf libblas3 armhf 3.12.0-3+b1 [111 kB]
Get: 43 http://deb.debian.org/debian unstable/main armhf libblas-dev armhf 3.12.0-3+b1 [121 kB]
Get: 44 http://deb.debian.org/debian unstable/main armhf libboost1.83-dev armhf 1.83.0-3.2+b1 [10.6 MB]
Get: 45 http://deb.debian.org/debian unstable/main armhf libboost-atomic1.83.0 armhf 1.83.0-3.2+b1 [233 kB]
Get: 46 http://deb.debian.org/debian unstable/main armhf libboost-atomic1.83-dev armhf 1.83.0-3.2+b1 [234 kB]
Get: 47 http://deb.debian.org/debian unstable/main armhf libboost-chrono1.83.0t64 armhf 1.83.0-3.2+b1 [238 kB]
Get: 48 http://deb.debian.org/debian unstable/main armhf libboost-chrono1.83-dev armhf 1.83.0-3.2+b1 [244 kB]
Get: 49 http://deb.debian.org/debian unstable/main armhf libboost-date-time1.83.0 armhf 1.83.0-3.2+b1 [230 kB]
Get: 50 http://deb.debian.org/debian unstable/main armhf libboost-serialization1.83.0 armhf 1.83.0-3.2+b1 [317 kB]
Get: 51 http://deb.debian.org/debian unstable/main armhf libboost-serialization1.83-dev armhf 1.83.0-3.2+b1 [384 kB]
Get: 52 http://deb.debian.org/debian unstable/main armhf libboost-date-time1.83-dev armhf 1.83.0-3.2+b1 [239 kB]
Get: 53 http://deb.debian.org/debian unstable/main armhf libboost-dev armhf 1.83.0.2+b2 [3832 B]
Get: 54 http://deb.debian.org/debian unstable/main armhf libmpich12 armhf 4.2.0-14 [1498 kB]
Get: 55 http://deb.debian.org/debian unstable/main armhf libboost-mpi1.83.0 armhf 1.83.0-3.2+b1 [264 kB]
Get: 56 http://deb.debian.org/debian unstable/main armhf libnuma1 armhf 2.0.18-1+b1 [18.9 kB]
Get: 57 http://deb.debian.org/debian unstable/main armhf libnuma-dev armhf 2.0.18-1+b1 [34.6 kB]
Get: 58 http://deb.debian.org/debian unstable/main armhf libltdl7 armhf 2.4.7-8 [390 kB]
Get: 59 http://deb.debian.org/debian unstable/main armhf libltdl-dev armhf 2.4.7-8 [162 kB]
Get: 60 http://deb.debian.org/debian unstable/main armhf libhwloc-dev armhf 2.11.2-1 [226 kB]
Get: 61 http://deb.debian.org/debian unstable/main armhf libslurm41t64 armhf 24.05.4-1 [683 kB]
Get: 62 http://deb.debian.org/debian unstable/main armhf mpich armhf 4.2.0-14 [223 kB]
Get: 63 http://deb.debian.org/debian unstable/main armhf libmpich-dev armhf 4.2.0-14 [2410 kB]
Get: 64 http://deb.debian.org/debian unstable/main armhf mpi-default-dev armhf 1.17 [3148 B]
Get: 65 http://deb.debian.org/debian unstable/main armhf libboost-mpi1.83-dev armhf 1.83.0-3.2+b1 [289 kB]
Get: 66 http://deb.debian.org/debian unstable/main armhf libboost-mpi-dev armhf 1.83.0.2+b2 [3668 B]
Get: 67 http://deb.debian.org/debian unstable/main armhf libboost-serialization-dev armhf 1.83.0.2+b2 [3816 B]
Get: 68 http://deb.debian.org/debian unstable/main armhf libboost-system1.83.0 armhf 1.83.0-3.2+b1 [230 kB]
Get: 69 http://deb.debian.org/debian unstable/main armhf libboost-system1.83-dev armhf 1.83.0-3.2+b1 [232 kB]
Get: 70 http://deb.debian.org/debian unstable/main armhf libboost-thread1.83.0 armhf 1.83.0-3.2+b1 [262 kB]
Get: 71 http://deb.debian.org/debian unstable/main armhf libboost-thread1.83-dev armhf 1.83.0-3.2+b1 [275 kB]
Get: 72 http://deb.debian.org/debian unstable/main armhf libboost-thread-dev armhf 1.83.0.2+b2 [3612 B]
Get: 73 http://deb.debian.org/debian unstable/main armhf libedit2 armhf 3.1-20240808-1 [77.9 kB]
Get: 74 http://deb.debian.org/debian unstable/main armhf libopenblas0-pthread armhf 0.3.28+ds-3 [2443 kB]
Get: 75 http://deb.debian.org/debian unstable/main armhf libtmglib3 armhf 3.12.0-3+b1 [90.4 kB]
Get: 76 http://deb.debian.org/debian unstable/main armhf liblapacke armhf 3.12.0-3+b1 [306 kB]
Get: 77 http://deb.debian.org/debian unstable/main armhf libopenblas-pthread-dev armhf 0.3.28+ds-3 [2282 kB]
Get: 78 http://deb.debian.org/debian unstable/main armhf libtmglib-dev armhf 3.12.0-3+b1 [93.6 kB]
Get: 79 http://deb.debian.org/debian unstable/main armhf liblapacke-dev armhf 3.12.0-3+b1 [294 kB]
Get: 80 http://deb.debian.org/debian unstable/main armhf libncurses6 armhf 6.5-2+b1 [82.3 kB]
Get: 81 http://deb.debian.org/debian unstable/main armhf libopenblas0 armhf 0.3.28+ds-3 [41.0 kB]
Get: 82 http://deb.debian.org/debian unstable/main armhf libopenblas-dev armhf 0.3.28+ds-3 [54.4 kB]
Get: 83 http://deb.debian.org/debian unstable/main armhf rubygems-integration all 1.18 [6704 B]
Get: 84 http://deb.debian.org/debian unstable/main armhf ruby3.1 armhf 3.1.2-8.4 [664 kB]
Get: 85 http://deb.debian.org/debian unstable/main armhf ruby-rubygems all 3.4.20-1 [309 kB]
Get: 86 http://deb.debian.org/debian unstable/main armhf ruby armhf 1:3.1+nmu1 [5584 B]
Get: 87 http://deb.debian.org/debian unstable/main armhf rake all 13.2.1-1 [65.2 kB]
Get: 88 http://deb.debian.org/debian unstable/main armhf ruby-net-telnet all 0.2.0-1 [13.1 kB]
Get: 89 http://deb.debian.org/debian unstable/main armhf ruby-webrick all 1.8.1-1 [51.4 kB]
Get: 90 http://deb.debian.org/debian unstable/main armhf ruby-xmlrpc all 0.3.3-2 [24.4 kB]
Get: 91 http://deb.debian.org/debian unstable/main armhf ruby-sdbm armhf 1.0.0-5+b5 [13.3 kB]
Get: 92 http://deb.debian.org/debian unstable/main armhf libyaml-0-2 armhf 0.2.5-1+b2 [45.4 kB]
Get: 93 http://deb.debian.org/debian unstable/main armhf libruby3.1t64 armhf 3.1.2-8.4 [5081 kB]
Get: 94 http://deb.debian.org/debian unstable/main armhf libruby armhf 1:3.1+nmu1 [4664 B]
Get: 95 http://deb.debian.org/debian unstable/main armhf mpi-default-bin armhf 1.17 [2368 B]
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update-alternatives: using /usr/lib/arm-linux-gnueabihf/openblas-pthread/libopenblas.so.0 to provide /usr/lib/arm-linux-gnueabihf/libopenblas.so.0 (libopenblas.so.0-arm-linux-gnueabihf) in auto mode
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I: Building the package
I: Running cd /build/reproducible-path/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_0.3.1-2_source.changes
dpkg-buildpackage: info: source package molds
dpkg-buildpackage: info: source version 0.3.1-2
dpkg-buildpackage: info: source distribution unstable
dpkg-buildpackage: info: source changed by Andreas Tille <tille@debian.org>
dpkg-source --before-build .
dpkg-buildpackage: info: host architecture armhf
debian/rules clean
dh clean
debian/rules override_dh_auto_clean
make[1]: Entering directory '/build/reproducible-path/molds-0.3.1'
mkdir -p src/obj
dh_auto_clean --sourcedirectory=src -- -f Makefile_GNU clean
cd src && make -j3 clean -f Makefile_GNU clean
make[2]: Entering directory '/build/reproducible-path/molds-0.3.1/src'
rm -f obj/Enums.o obj/PrintController.o obj/MolDSException.o obj/MallocerFreer.o obj/MpiProcess.o obj/AsyncCommunicator.o obj/Blas.o obj/Lapack.o obj/Utilities.o obj/MathUtilities.o obj/EularAngle.o obj/Parameters.o obj/Atom.o obj/Hatom.o obj/Liatom.o obj/Catom.o obj/Natom.o obj/Oatom.o obj/Satom.o obj/EnvironmentalPointCharge.o obj/AtomFactory.o obj/Molecule.o obj/InputParser.o obj/GTOExpansionSTO.o obj/RealSphericalHarmonicsIndex.o obj/MOLogger.o obj/DensityLogger.o obj/HoleDensityLogger.o obj/ParticleDensityLogger.o obj/Cndo2.o obj/Indo.o obj/ZindoS.o obj/Mndo.o obj/Am1.o obj/Am1D.o obj/Pm3.o obj/Pm3D.o obj/Pm3Pddg.o obj/ElectronicStructureFactory.o obj/MD.o obj/MC.o obj/RPMD.o obj/NASCO.o obj/Optimizer.o obj/ConjugateGradient.o obj/SteepestDescent.o obj/BFGS.o obj/GEDIIS.o obj/OptimizerFactory.o obj/MolDS.o obj/Main.o molds obj/objfile.dep
make[2]: Nothing to be done for 'clean'.
make[2]: Leaving directory '/build/reproducible-path/molds-0.3.1/src'
rm -rf test/temp.dat src/obj
make[1]: Leaving directory '/build/reproducible-path/molds-0.3.1'
dh_clean
debian/rules binary
dh binary
dh_update_autotools_config
dh_autoreconf
debian/rules override_dh_auto_build
make[1]: Entering directory '/build/reproducible-path/molds-0.3.1'
mkdir -p src/obj
dh_auto_build --sourcedirectory=src -- -f Makefile_GNU
cd src && make -j3 "INSTALL=install --strip-program=true" -f Makefile_GNU
make[2]: Entering directory '/build/reproducible-path/molds-0.3.1/src'
mpicxx -MM base/Enums.cpp base/PrintController.cpp base/MolDSException.cpp base/MallocerFreer.cpp mpi/MpiProcess.cpp mpi/AsyncCommunicator.cpp wrappers/Blas.cpp wrappers/Lapack.cpp base/Utilities.cpp base/MathUtilities.cpp base/EularAngle.cpp base/Parameters.cpp base/atoms/Atom.cpp base/atoms/Hatom.cpp base/atoms/Liatom.cpp base/atoms/Catom.cpp base/atoms/Natom.cpp base/atoms/Oatom.cpp base/atoms/Satom.cpp base/atoms/mm/EnvironmentalPointCharge.cpp base/factories/AtomFactory.cpp base/Molecule.cpp base/InputParser.cpp base/GTOExpansionSTO.cpp base/RealSphericalHarmonicsIndex.cpp base/loggers/MOLogger.cpp base/loggers/DensityLogger.cpp base/loggers/HoleDensityLogger.cpp base/loggers/ParticleDensityLogger.cpp cndo/Cndo2.cpp indo/Indo.cpp zindo/ZindoS.cpp mndo/Mndo.cpp am1/Am1.cpp am1/Am1D.cpp pm3/Pm3.cpp pm3/Pm3D.cpp pm3/Pm3Pddg.cpp base/factories/ElectronicStructureFactory.cpp md/MD.cpp mc/MC.cpp rpmd/RPMD.cpp nasco/NASCO.cpp optimization/Optimizer.cpp optimization/ConjugateGradient.cpp optimization/SteepestDescent.cpp optimization/BFGS.cpp optimization/GEDIIS.cpp base/factories/OptimizerFactory.cpp base/MolDS.cpp Main.cpp -I/usr/include/mpi -I/usr/lib/openblas-base//include/ | sed 's/^\([^ ]\)/obj\/\1/g' | sed 's/\($*\)\.o[ :]*/\1.o : /g' > obj/objfile.dep
mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Enums.o base/Enums.cpp -g -Wall -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fopenmp -c
mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/PrintController.o base/PrintController.cpp -g -Wall -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fopenmp -c
mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/MolDSException.o base/MolDSException.cpp -g -Wall -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fopenmp -c
mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/MallocerFreer.o base/MallocerFreer.cpp -g -Wall -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fopenmp -c
In file included from base/MallocerFreer.cpp:36:
base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat]
64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;}
| ^~~~~~~~
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]'
116 | t.serialize(ar, file_version);
| ~~~~~~~~~~~^~~~~~~~~~~~~~~~~~
/usr/include/boost/serialization/serialization.hpp:59:22: required from 'void boost::serialization::serialize(Archive&, T&, unsigned int) [with Archive = boost::archive::text_oarchive; T = MolDS_base::MolDSException]'
59 | access::serialize(ar, t, static_cast<unsigned int>(file_version));
| ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
/usr/include/boost/serialization/serialization.hpp:109:14: required from 'void boost::serialization::serialize_adl(Archive&, T&, unsigned int) [with Archive = boost::archive::text_oarchive; T = MolDS_base::MolDSException]'
109 | serialize(ar, t, v);
| ~~~~~~~~~^~~~~~~~~~
/usr/include/boost/archive/detail/oserializer.hpp:155:40: required from 'void boost::archive::detail::oserializer<Archive, T>::save_object_data(boost::archive::detail::basic_oarchive&, const void*) const [with Archive = boost::archive::text_oarchive; T = MolDS_base::MolDSException]'
155 | boost::serialization::serialize_adl(
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^
156 | boost::serialization::smart_cast_reference<Archive &>(ar),
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
157 | * static_cast<T *>(const_cast<void *>(x)),
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
158 | version()
| ~~~~~~~~~
159 | );
| ~
/usr/include/boost/archive/detail/oserializer.hpp:107:7: [ skipping 2 instantiation contexts, use -ftemplate-backtrace-limit=0 to disable ]
/usr/include/boost/archive/detail/oserializer.hpp:317:22: required from 'static void boost::archive::detail::save_non_pointer_type<Archive>::invoke(Archive&, const T&) [with T = MolDS_base::MolDSException; Archive = boost::archive::text_oarchive]'
317 | typex::invoke(ar, t);
| ~~~~~~~~~~~~~^~~~~~~
/usr/include/boost/archive/detail/oserializer.hpp:541:18: required from 'void boost::archive::save(Archive&, T&) [with Archive = text_oarchive; T = const MolDS_base::MolDSException]'
541 | typex::invoke(ar, t);
| ~~~~~~~~~~~~~^~~~~~~
/usr/include/boost/archive/detail/common_oarchive.hpp:71:22: required from 'void boost::archive::detail::common_oarchive<Archive>::save_override(T&) [with T = const MolDS_base::MolDSException; Archive = boost::archive::text_oarchive]'
71 | archive::save(* this->This(), t);
| ~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~
/usr/include/boost/archive/basic_text_oarchive.hpp:83:52: required from 'void boost::archive::basic_text_oarchive<Archive>::save_override(T&) [with T = const MolDS_base::MolDSException; Archive = boost::archive::text_oarchive]'
83 | this->detail_common_oarchive::save_override(t);
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~
/usr/include/boost/archive/detail/interface_oarchive.hpp:70:36: required from 'Archive& boost::archive::detail::interface_oarchive<Archive>::operator<<(const T&) [with T = MolDS_base::MolDSException; Archive = boost::archive::text_oarchive]'
70 | this->This()->save_override(t);
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~
base/MolDSException.cpp:164:16: required from here
164 | oa << (*this);
| ^
base/MolDSException.cpp:136:21: warning: comparison of integer expressions of different signedness: 'int' and 'size_t' {aka 'unsigned int'} [-Wsign-compare]
136 | for(int i = 0; i < this->backtraceSize; i++){
| ~~^~~~~~~~~~~~~~~~~~~~~
base/MolDSException.cpp: In instantiation of 'void MolDS_base::MolDSException::serialize(Archive&, unsigned int) [with Archive = boost::archive::text_iarchive]':
/usr/include/boost/serialization/access.hpp:116:20: required from 'static void boost::serialization::access::serialize(Archive&, T&, unsigned int) [with Archive = boost::archive::text_iarchive; T = MolDS_base::MolDSException]'
116 | t.serialize(ar, file_version);
| ~~~~~~~~~~~^~~~~~~~~~~~~~~~~~
/usr/include/boost/serialization/serialization.hpp:59:22: required from 'void boost::serialization::serialize(Archive&, T&, unsigned int) [with Archive = boost::archive::text_iarchive; T = MolDS_base::MolDSException]'
59 | access::serialize(ar, t, static_cast<unsigned int>(file_version));
| ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
/usr/include/boost/serialization/serialization.hpp:109:14: required from 'void boost::serialization::serialize_adl(Archive&, T&, unsigned int) [with Archive = boost::archive::text_iarchive; T = MolDS_base::MolDSException]'
109 | serialize(ar, t, v);
| ~~~~~~~~~^~~~~~~~~~
/usr/include/boost/archive/detail/iserializer.hpp:189:40: required from 'void boost::archive::detail::iserializer<Archive, T>::load_object_data(boost::archive::detail::basic_iarchive&, void*, unsigned int) const [with Archive = boost::archive::text_iarchive; T = MolDS_base::MolDSException]'
189 | boost::serialization::serialize_adl(
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^
190 | boost::serialization::smart_cast_reference<Archive &>(ar),
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
191 | * static_cast<T *>(x),
| ~~~~~~~~~~~~~~~~~~~~~~
192 | file_version
| ~~~~~~~~~~~~
193 | );
| ~
/usr/include/boost/archive/detail/iserializer.hpp:122:7: required from 'class boost::archive::detail::iserializer<boost::archive::text_iarchive, MolDS_base::MolDSException>'
122 | class iserializer : public basic_iserializer
| ^~~~~~~~~~~
/usr/include/boost/archive/detail/iserializer.hpp:370:31: [ skipping 8 instantiation contexts, use -ftemplate-backtrace-limit=0 to disable ]
/usr/include/boost/archive/detail/iserializer.hpp:626:18: required from 'void boost::archive::load(Archive&, T&) [with Archive = text_iarchive; T = MolDS_base::MolDSException*]'
626 | typex::invoke(ar, t);
| ~~~~~~~~~~~~~^~~~~~~
/usr/include/boost/archive/detail/common_iarchive.hpp:67:22: required from 'void boost::archive::detail::common_iarchive<Archive>::load_override(T&) [with T = MolDS_base::MolDSException*; Archive = boost::archive::text_iarchive]'
67 | archive::load(* this->This(), t);
| ~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~
/usr/include/boost/archive/basic_text_iarchive.hpp:70:52: required from 'void boost::archive::basic_text_iarchive<Archive>::load_override(T&) [with T = MolDS_base::MolDSException*; Archive = boost::archive::text_iarchive]'
70 | this->detail_common_iarchive::load_override(t);
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~
/usr/include/boost/archive/text_iarchive.hpp:82:52: required from 'void boost::archive::text_iarchive_impl<Archive>::load_override(T&) [with T = MolDS_base::MolDSException*; Archive = boost::archive::text_iarchive]'
82 | basic_text_iarchive<Archive>::load_override(t);
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~
/usr/include/boost/archive/detail/interface_iarchive.hpp:68:36: required from 'Archive& boost::archive::detail::interface_iarchive<Archive>::operator>>(T&) [with T = MolDS_base::MolDSException*; Archive = boost::archive::text_iarchive]'
68 | this->This()->load_override(t);
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~
base/MolDSException.cpp:171:10: required from here
171 | ia >> p;
| ^
base/MolDSException.cpp:136:21: warning: comparison of integer expressions of different signedness: 'int' and 'size_t' {aka 'unsigned int'} [-Wsign-compare]
136 | for(int i = 0; i < this->backtraceSize; i++){
| ~~^~~~~~~~~~~~~~~~~~~~~
mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/MpiProcess.o mpi/MpiProcess.cpp -g -Wall -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fopenmp -c
mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/AsyncCommunicator.o mpi/AsyncCommunicator.cpp -g -Wall -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fopenmp -c
mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Blas.o wrappers/Blas.cpp -g -Wall -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fopenmp -c
mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Lapack.o wrappers/Lapack.cpp -g -Wall -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -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
440 | MallocerFreer::GetInstance()->Malloc<double>(&matrixBC, k, n);
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~
wrappers/../base/MallocerFreer.h:77:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
77 | catch(MolDSException ex){
| ^~
mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Utilities.o base/Utilities.cpp -g -Wall -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fopenmp -c
In file included from /usr/include/boost/smart_ptr/detail/requires_cxx11.hpp:9,
from /usr/include/boost/smart_ptr/shared_ptr.hpp:17,
from /usr/include/boost/shared_ptr.hpp:17,
from /usr/include/boost/format/alt_sstream.hpp:22,
from /usr/include/boost/format/internals.hpp:24,
from /usr/include/boost/format.hpp:38,
from mpi/AsyncCommunicator.cpp:26:
/usr/include/boost/bind.hpp:36:1: note: '#pragma message: The practice of declaring the Bind placeholders (_1, _2, ...) in the global namespace is deprecated. Please use <boost/bind/bind.hpp> + using namespace boost::placeholders, or define BOOST_BIND_GLOBAL_PLACEHOLDERS to retain the current behavior.'
36 | BOOST_PRAGMA_MESSAGE(
| ^~~~~~~~~~~~~~~~~~~~
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
119 | MallocerFreer::GetInstance()->Malloc<double>(&tmpMatrix, size, size);
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~
wrappers/../base/MallocerFreer.h:77:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
77 | catch(MolDSException ex){
| ^~
mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/MathUtilities.o base/MathUtilities.cpp -g -Wall -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -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/EularAngle.o base/EularAngle.cpp -g -Wall -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fopenmp -c
mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Parameters.o base/Parameters.cpp -g -Wall -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fopenmp -c
mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Atom.o base/atoms/Atom.cpp -g -Wall -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fopenmp -c
In file included from base/Parameters.cpp:39:
base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat]
64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;}
| ^~~~~~~~
mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Hatom.o base/atoms/Hatom.cpp -g -Wall -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fopenmp -c
In file included from base/atoms/Hatom.cpp:35:
base/atoms/../Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat]
64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;}
| ^~~~~~~~
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/Liatom.o base/atoms/Liatom.cpp -g -Wall -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fopenmp -c
In file included from base/atoms/Liatom.cpp:34:
base/atoms/../Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat]
64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;}
| ^~~~~~~~
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/Catom.o base/atoms/Catom.cpp -g -Wall -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -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++){
| ~^~~~~~~~~~~~~~~~~~~~~
In file included from base/atoms/Catom.cpp:34:
base/atoms/../Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat]
64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;}
| ^~~~~~~~
mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Natom.o base/atoms/Natom.cpp -g -Wall -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fopenmp -c
mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Oatom.o base/atoms/Oatom.cpp -g -Wall -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fopenmp -c
In file included from base/atoms/Natom.cpp:34:
base/atoms/../Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat]
64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;}
| ^~~~~~~~
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++){
| ~^~~~~~~~~~~~~~~~~~~~~
In file included from base/atoms/Oatom.cpp:34:
base/atoms/../Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat]
64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;}
| ^~~~~~~~
mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Satom.o base/atoms/Satom.cpp -g -Wall -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -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++){
| ~^~~~~~~~~~~~~~~~~~~~~
In file included from base/atoms/Satom.cpp:34:
base/atoms/../Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat]
64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;}
| ^~~~~~~~
mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/EnvironmentalPointCharge.o base/atoms/mm/EnvironmentalPointCharge.cpp -g -Wall -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -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/AtomFactory.o base/factories/AtomFactory.cpp -g -Wall -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fopenmp -c
In file included from base/atoms/mm/EnvironmentalPointCharge.cpp:34:
base/atoms/mm/../../Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat]
64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;}
| ^~~~~~~~
base/atoms/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/Molecule.o base/Molecule.cpp -g -Wall -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -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++){
| ~^~~~~~~~~~~~~~~~~~~~~
In file included from base/Molecule.cpp:39:
base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat]
64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;}
| ^~~~~~~~
mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/InputParser.o base/InputParser.cpp -g -Wall -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fopenmp -c
In file included from base/InputParser.cpp:40:
base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat]
64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;}
| ^~~~~~~~
mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/GTOExpansionSTO.o base/GTOExpansionSTO.cpp -g -Wall -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -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
110 | MallocerFreer::GetInstance()->Malloc<double>(&this->distanceAtoms, atomNum, atomNum);
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
base/MallocerFreer.h:77:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
77 | catch(MolDSException ex){
| ^~
In file included from base/Molecule.cpp:35:
base/../mpi/MpiProcess.h: In instantiation of 'void MolDS_mpi::MpiProcess::Broadcast(T*, MolDS_mpi::molds_mpi_int, int) [with T = double; MolDS_mpi::molds_mpi_int = int]':
base/Molecule.cpp:878:54: required from here
878 | MolDS_mpi::MpiProcess::GetInstance()->Broadcast(tmp, numTransported, root);
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~
base/../mpi/MpiProcess.h:69:31: warning: comparison of integer expressions of different signedness: 'MolDS_mpi::molds_mpi_int' {aka '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++){
| ~^~~~~~~~~~~~~~
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/RealSphericalHarmonicsIndex.o base/RealSphericalHarmonicsIndex.cpp -g -Wall -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fopenmp -c
mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/MOLogger.o base/loggers/MOLogger.cpp -g -Wall -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fopenmp -c
In file included from base/loggers/MOLogger.cpp:41:
base/loggers/../Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat]
64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;}
| ^~~~~~~~
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 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fopenmp -c
In file included from base/loggers/DensityLogger.cpp:42:
base/loggers/../Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat]
64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;}
| ^~~~~~~~
base/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
216 | MallocerFreer::GetInstance()->Malloc<double>(activeOccMOs,
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~
217 | Parameters::GetInstance()->GetActiveOccCIS(),
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
218 | this->GetGridNumber()[XAxis],
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
219 | this->GetGridNumber()[YAxis],
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
220 | this->GetGridNumber()[ZAxis]);
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
base/loggers/../MallocerFreer.h:168:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
168 | catch(MolDSException ex){
| ^~
base/loggers/../MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Free(T*****, size_t, size_t, size_t, size_t) const [with T = double; size_t = unsigned int]':
base/loggers/DensityLogger.cpp:229:46: required from here
229 | MallocerFreer::GetInstance()->Free<double>(activeOccMOs,
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~
230 | Parameters::GetInstance()->GetActiveOccCIS(),
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
231 | this->GetGridNumber()[XAxis],
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
232 | this->GetGridNumber()[YAxis],
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
233 | this->GetGridNumber()[ZAxis]);
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
base/loggers/../MallocerFreer.h:183:10: warning: unused variable 'p1d' [-Wunused-variable]
183 | T *p1d=NULL, **p2d=NULL, ***p3d=NULL,****p4d=NULL;
| ^~~
base/loggers/../MallocerFreer.h:183:22: warning: unused variable 'p2d' [-Wunused-variable]
183 | T *p1d=NULL, **p2d=NULL, ***p3d=NULL,****p4d=NULL;
| ^~~
base/loggers/../MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T****, size_t, size_t, size_t) const [with T = double; size_t = 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]'
156 | this->Malloc<T>(&p3d, size1*size2, size3, size4);
| ~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
base/loggers/DensityLogger.cpp:216:48: required from here
216 | MallocerFreer::GetInstance()->Malloc<double>(activeOccMOs,
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~
217 | Parameters::GetInstance()->GetActiveOccCIS(),
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
218 | this->GetGridNumber()[XAxis],
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
219 | this->GetGridNumber()[YAxis],
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
220 | this->GetGridNumber()[ZAxis]);
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
base/loggers/../MallocerFreer.h:122:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
122 | catch(MolDSException ex){
| ^~
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]'
111 | this->Malloc<T>(&p2d, size1*size2, size3);
| ~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~
base/loggers/../MallocerFreer.h:156:25: required from 'void MolDS_base::MallocerFreer::Malloc(T*****, size_t, size_t, size_t, size_t) const [with T = double; size_t = unsigned int]'
156 | this->Malloc<T>(&p3d, size1*size2, size3, size4);
| ~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
base/loggers/DensityLogger.cpp:216:48: required from here
216 | MallocerFreer::GetInstance()->Malloc<double>(activeOccMOs,
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~
217 | Parameters::GetInstance()->GetActiveOccCIS(),
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
218 | this->GetGridNumber()[XAxis],
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
219 | this->GetGridNumber()[YAxis],
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
220 | this->GetGridNumber()[ZAxis]);
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
base/loggers/../MallocerFreer.h:77:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
77 | catch(MolDSException ex){
| ^~
mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/HoleDensityLogger.o base/loggers/HoleDensityLogger.cpp -g -Wall -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fopenmp -c
mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/ParticleDensityLogger.o base/loggers/ParticleDensityLogger.cpp -g -Wall -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fopenmp -c
In file included from base/loggers/HoleDensityLogger.cpp:40:
base/loggers/../Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat]
64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;}
| ^~~~~~~~
In file included from base/loggers/ParticleDensityLogger.cpp:40:
base/loggers/../Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat]
64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;}
| ^~~~~~~~
mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Cndo2.o cndo/Cndo2.cpp -g -Wall -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fopenmp -c
mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Indo.o indo/Indo.cpp -g -Wall -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fopenmp -c
mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/ZindoS.o zindo/ZindoS.cpp -g -Wall -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fopenmp -c
In file included from cndo/Cndo2.cpp:46:
cndo/../base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat]
64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;}
| ^~~~~~~~
In file included from zindo/ZindoS.cpp:45:
zindo/../base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat]
64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;}
| ^~~~~~~~
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;;
| ^~~~~
In file included from /usr/include/boost/smart_ptr/detail/requires_cxx11.hpp:9,
from /usr/include/boost/smart_ptr/shared_ptr.hpp:17,
from /usr/include/boost/shared_ptr.hpp:17,
from /usr/include/boost/format/alt_sstream.hpp:22,
from /usr/include/boost/format/internals.hpp:24,
from /usr/include/boost/format.hpp:38,
from cndo/Cndo2.cpp:30:
/usr/include/boost/bind.hpp:36:1: note: '#pragma message: The practice of declaring the Bind placeholders (_1, _2, ...) in the global namespace is deprecated. Please use <boost/bind/bind.hpp> + using namespace boost::placeholders, or define BOOST_BIND_GLOBAL_PLACEHOLDERS to retain the current behavior.'
36 | BOOST_PRAGMA_MESSAGE(
| ^~~~~~~~~~~~~~~~~~~~
mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Mndo.o mndo/Mndo.cpp -g -Wall -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fopenmp -c
cndo/Cndo2.cpp: In member function 'void MolDS_cndo::Cndo2::CheckEnableAtomType(const MolDS_base::Molecule&) const':
cndo/Cndo2.cpp:333:21: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<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
287 | MallocerFreer::GetInstance()->Malloc<double>(&this->fockMatrix,
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~
288 | this->molecule->GetTotalNumberAOs(),
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
289 | this->molecule->GetTotalNumberAOs());
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
cndo/../base/MallocerFreer.h:77:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
77 | catch(MolDSException ex){
| ^~
cndo/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T****, size_t, size_t, size_t) const [with T = double; size_t = unsigned int]':
cndo/Cndo2.cpp:300:48: required from here
300 | MallocerFreer::GetInstance()->Malloc<double>(&this->cartesianMatrix,
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~
301 | CartesianType_end,
| ~~~~~~~~~~~~~~~~~~
302 | this->molecule->GetTotalNumberAOs(),
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
303 | this->molecule->GetTotalNumberAOs());
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
cndo/../base/MallocerFreer.h:122:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
122 | catch(MolDSException ex){
| ^~
In file included from cndo/Cndo2.cpp:40:
cndo/../mpi/AsyncCommunicator.h: In instantiation of 'void MolDS_mpi::AsyncCommunicator::Run() [with T = double]':
cndo/Cndo2.cpp:1446:50: required from here
1446 | boost::thread communicationThread( boost::bind(&MolDS_mpi::AsyncCommunicator::Run<double>, &asyncCommunicator) );
| ~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
cndo/../mpi/AsyncCommunicator.h:62:43: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
62 | catch(MolDS_base::MolDSException ex){
| ^~
cndo/../mpi/AsyncCommunicator.h:32:11: warning: unused variable 'mpiRank' [-Wunused-variable]
32 | int mpiRank = MolDS_mpi::MpiProcess::GetInstance()->GetRank();
| ^~~~~~~
In file included from cndo/Cndo2.cpp:39:
cndo/../mpi/MpiProcess.h: In instantiation of 'void MolDS_mpi::MpiProcess::Broadcast(T*, MolDS_mpi::molds_mpi_int, int) [with T = double; MolDS_mpi::molds_mpi_int = int]':
cndo/Cndo2.cpp:1522:51: required from here
1522 | MolDS_mpi::MpiProcess::GetInstance()->Broadcast(buff, num, mpiHeadRank);
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~
cndo/../mpi/MpiProcess.h:69:31: warning: comparison of integer expressions of different signedness: 'MolDS_mpi::molds_mpi_int' {aka '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]'
38 | MolDS_mpi::MpiProcess::GetInstance()->Send(mInfo.dest,
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~
39 | mInfo.tag,
| ~~~~~~~~~~
40 | reinterpret_cast<T*>(mInfo.vectorPtr),
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
41 | mInfo.num);
| ~~~~~~~~~~
cndo/Cndo2.cpp:1446:50: required from here
1446 | boost::thread communicationThread( boost::bind(&MolDS_mpi::AsyncCommunicator::Run<double>, &asyncCommunicator) );
| ~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
cndo/../mpi/MpiProcess.h:40:31: warning: comparison of integer expressions of different signedness: 'MolDS_mpi::molds_mpi_int' {aka '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]'
44 | MolDS_mpi::MpiProcess::GetInstance()->Recv(mInfo.source,
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~
45 | mInfo.tag,
| ~~~~~~~~~~
46 | reinterpret_cast<T*>(mInfo.vectorPtr),
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
47 | mInfo.num);
| ~~~~~~~~~~
cndo/Cndo2.cpp:1446:50: required from here
1446 | boost::thread communicationThread( boost::bind(&MolDS_mpi::AsyncCommunicator::Run<double>, &asyncCommunicator) );
| ~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
cndo/../mpi/MpiProcess.h:54:31: warning: comparison of integer expressions of different signedness: 'MolDS_mpi::molds_mpi_int' {aka '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++){
| ~^~~~~~~~~~~~~~
In file included from /usr/include/boost/smart_ptr/detail/requires_cxx11.hpp:9,
from /usr/include/boost/smart_ptr/shared_ptr.hpp:17,
from /usr/include/boost/shared_ptr.hpp:17,
from /usr/include/boost/format/alt_sstream.hpp:22,
from /usr/include/boost/format/internals.hpp:24,
from /usr/include/boost/format.hpp:38,
from zindo/ZindoS.cpp:30:
/usr/include/boost/bind.hpp:36:1: note: '#pragma message: The practice of declaring the Bind placeholders (_1, _2, ...) in the global namespace is deprecated. Please use <boost/bind/bind.hpp> + using namespace boost::placeholders, or define BOOST_BIND_GLOBAL_PLACEHOLDERS to retain the current behavior.'
36 | BOOST_PRAGMA_MESSAGE(
| ^~~~~~~~~~~~~~~~~~~~
In file included from mndo/Mndo.cpp:43:
mndo/../base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat]
64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;}
| ^~~~~~~~
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
93 | MallocerFreer::GetInstance()->Free<double>(&this->nishimotoMatagaMatrix,
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
94 | this->molecule->GetNumberAtoms(),
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
95 | OrbitalType_end,
| ~~~~~~~~~~~~~~~~
96 | this->molecule->GetNumberAtoms(),
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
97 | OrbitalType_end);
| ~~~~~~~~~~~~~~~~
zindo/../base/MallocerFreer.h:183:10: warning: unused variable 'p1d' [-Wunused-variable]
183 | T *p1d=NULL, **p2d=NULL, ***p3d=NULL,****p4d=NULL;
| ^~~
zindo/../base/MallocerFreer.h:183:22: warning: unused variable 'p2d' [-Wunused-variable]
183 | T *p1d=NULL, **p2d=NULL, ***p3d=NULL,****p4d=NULL;
| ^~~
zindo/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T*****, size_t, size_t, size_t, size_t) const [with T = double; size_t = unsigned int]':
zindo/ZindoS.cpp:139:51: required from here
139 | MallocerFreer::GetInstance()->Malloc<double>(&this->nishimotoMatagaMatrix,
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
140 | this->molecule->GetNumberAtoms(),
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
141 | OrbitalType_end,
| ~~~~~~~~~~~~~~~~
142 | this->molecule->GetNumberAtoms(),
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
143 | OrbitalType_end);
| ~~~~~~~~~~~~~~~~
zindo/../base/MallocerFreer.h:168:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
168 | catch(MolDSException ex){
| ^~
zindo/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T***, size_t, size_t) const [with T = double; size_t = unsigned int]':
zindo/ZindoS.cpp:837:51: required from here
837 | MallocerFreer::GetInstance()->Malloc<double>(&tmpMatrix1, numberOcc, numberOcc);
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
zindo/../base/MallocerFreer.h:77:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
77 | catch(MolDSException ex){
| ^~
zindo/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T****, size_t, size_t, size_t) const [with T = double; size_t = unsigned int]':
zindo/ZindoS.cpp:1104:51: required from here
1104 | MallocerFreer::GetInstance()->Malloc<double>(&dipoleMOs, CartesianType_end, totalNumberAOs, totalNumberAOs);
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
zindo/../base/MallocerFreer.h:122:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
122 | catch(MolDSException ex){
| ^~
In file included from zindo/ZindoS.cpp:39:
zindo/../mpi/MpiProcess.h: In instantiation of 'void MolDS_mpi::MpiProcess::Recv(int, int, T*, MolDS_mpi::molds_mpi_int) [with T = double; MolDS_mpi::molds_mpi_int = int]':
zindo/ZindoS.cpp:1267:52: required from here
1267 | MolDS_mpi::MpiProcess::GetInstance()->Recv(source, tag, &this->electronicTransitionDipoleMoments[k][0][0], numTransported);
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
zindo/../mpi/MpiProcess.h:54:31: warning: comparison of integer expressions of different signedness: 'MolDS_mpi::molds_mpi_int' {aka '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
1276 | MolDS_mpi::MpiProcess::GetInstance()->Send(dest, tag, &this->electronicTransitionDipoleMoments[k][0][0], numTransported);
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
zindo/../mpi/MpiProcess.h:40:31: warning: comparison of integer expressions of different signedness: 'MolDS_mpi::molds_mpi_int' {aka '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
1294 | MolDS_mpi::MpiProcess::GetInstance()->Broadcast(&this->electronicTransitionDipoleMoments[0][0][0], numTransported, root);
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
zindo/../mpi/MpiProcess.h:69:31: warning: comparison of integer expressions of different signedness: 'MolDS_mpi::molds_mpi_int' {aka '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
2360 | boost::thread communicationThread( boost::bind(&MolDS_mpi::AsyncCommunicator::Run<double>, &asyncCommunicator) );
| ~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
zindo/../mpi/AsyncCommunicator.h:62:43: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
62 | catch(MolDS_base::MolDSException ex){
| ^~
zindo/../mpi/AsyncCommunicator.h:32:11: warning: unused variable 'mpiRank' [-Wunused-variable]
32 | int mpiRank = MolDS_mpi::MpiProcess::GetInstance()->GetRank();
| ^~~~~~~
zindo/../mpi/MpiProcess.h: In instantiation of 'void MolDS_mpi::MpiProcess::AllReduce(T*, MolDS_mpi::molds_mpi_int, Op) [with T = double; Op = std::plus<double>; MolDS_mpi::molds_mpi_int = int]':
zindo/ZindoS.cpp:3843:51: required from here
3843 | MolDS_mpi::MpiProcess::GetInstance()->AllReduce(&this->matrixForce[0][0][0], numTransported, std::plus<double>());
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
zindo/../mpi/MpiProcess.h:110:40: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
110 | catch(MolDS_base::MolDSException ex){
| ^~
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]'
105 | this->AllReduce(values, num, tmpValues, op);
| ~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~
zindo/ZindoS.cpp:3843:51: required from here
3843 | MolDS_mpi::MpiProcess::GetInstance()->AllReduce(&this->matrixForce[0][0][0], numTransported, std::plus<double>());
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
zindo/../mpi/MpiProcess.h:92:31: warning: comparison of integer expressions of different signedness: 'MolDS_mpi::molds_mpi_int' {aka '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++){
| ~^~~~~~~~~~~~~~
In file included from /usr/include/boost/smart_ptr/detail/requires_cxx11.hpp:9,
from /usr/include/boost/smart_ptr/shared_ptr.hpp:17,
from /usr/include/boost/shared_ptr.hpp:17,
from /usr/include/boost/format/alt_sstream.hpp:22,
from /usr/include/boost/format/internals.hpp:24,
from /usr/include/boost/format.hpp:38,
from mndo/Mndo.cpp:28:
/usr/include/boost/bind.hpp:36:1: note: '#pragma message: The practice of declaring the Bind placeholders (_1, _2, ...) in the global namespace is deprecated. Please use <boost/bind/bind.hpp> + using namespace boost::placeholders, or define BOOST_BIND_GLOBAL_PLACEHOLDERS to retain the current behavior.'
36 | BOOST_PRAGMA_MESSAGE(
| ^~~~~~~~~~~~~~~~~~~~
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
95 | MallocerFreer::GetInstance()->Free<double>(&this->twoElecsTwoAtomCoresMpiBuff,
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
96 | this->molecule->GetNumberAtoms(),
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
97 | this->molecule->GetNumberAtoms(),
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
98 | numBuff,
| ~~~~~~~~
99 | numBuff);
| ~~~~~~~~
mndo/../base/MallocerFreer.h:183:10: warning: unused variable 'p1d' [-Wunused-variable]
183 | T *p1d=NULL, **p2d=NULL, ***p3d=NULL,****p4d=NULL;
| ^~~
mndo/../base/MallocerFreer.h:183:22: warning: unused variable 'p2d' [-Wunused-variable]
183 | T *p1d=NULL, **p2d=NULL, ***p3d=NULL,****p4d=NULL;
| ^~~
mndo/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T*******, size_t, size_t, size_t, size_t, size_t, size_t) const [with T = double; size_t = unsigned int]':
mndo/Mndo.cpp:115:48: required from here
115 | MallocerFreer::GetInstance()->Malloc<double>(&this->twoElecsTwoAtomCores,
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~
116 | molecule->GetNumberAtoms(),
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~
117 | molecule->GetNumberAtoms(),
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~
118 | twoElecLimit,
| ~~~~~~~~~~~~~
119 | twoElecLimit,
| ~~~~~~~~~~~~~
120 | twoElecLimit,
| ~~~~~~~~~~~~~
121 | twoElecLimit);
| ~~~~~~~~~~~~~
mndo/../base/MallocerFreer.h:263:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
263 | catch(MolDSException ex){
| ^~
mndo/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T*****, size_t, size_t, size_t, size_t) const [with T = double; size_t = unsigned int]':
mndo/Mndo.cpp:130:48: required from here
130 | MallocerFreer::GetInstance()->Malloc<double>(&this->twoElecsTwoAtomCoresMpiBuff,
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
131 | this->molecule->GetNumberAtoms(),
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
132 | this->molecule->GetNumberAtoms(),
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
133 | numBuff,
| ~~~~~~~~
134 | numBuff);
| ~~~~~~~~
mndo/../base/MallocerFreer.h:168:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
168 | catch(MolDSException ex){
| ^~
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
142 | MallocerFreer::GetInstance()->Malloc<double>(&this->normalModes,
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~
143 | CartesianType_end*molecule->GetNumberAtoms(),
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
144 | CartesianType_end*molecule->GetNumberAtoms());
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
mndo/../base/MallocerFreer.h:77:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
77 | catch(MolDSException ex){
| ^~
In file included from mndo/Mndo.cpp:37:
mndo/../mpi/MpiProcess.h: In instantiation of 'void MolDS_mpi::MpiProcess::Recv(int, int, T*, MolDS_mpi::molds_mpi_int) [with T = double; MolDS_mpi::molds_mpi_int = int]':
mndo/Mndo.cpp:988:52: required from here
988 | MolDS_mpi::MpiProcess::GetInstance()->Recv(source, tag, matrixCIS[k], this->matrixCISdimension);
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
mndo/../mpi/MpiProcess.h:54:31: warning: comparison of integer expressions of different signedness: 'MolDS_mpi::molds_mpi_int' {aka '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
997 | MolDS_mpi::MpiProcess::GetInstance()->Send(dest, tag, matrixCIS[k], this->matrixCISdimension);
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
mndo/../mpi/MpiProcess.h:40:31: warning: comparison of integer expressions of different signedness: 'MolDS_mpi::molds_mpi_int' {aka '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
1002 | MolDS_mpi::MpiProcess::GetInstance()->Broadcast(&matrixCIS[0][0], this->matrixCISdimension*this->matrixCISdimension, root);
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
mndo/../mpi/MpiProcess.h:69:31: warning: comparison of integer expressions of different signedness: 'MolDS_mpi::molds_mpi_int' {aka '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
1080 | MallocerFreer::GetInstance()->Malloc<double>(diatomicOverlapAOs2ndDerivs,
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~
1081 | this->molecule->GetNumberAtoms(),
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
1082 | OrbitalType_end,
| ~~~~~~~~~~~~~~~~
1083 | OrbitalType_end,
| ~~~~~~~~~~~~~~~~
1084 | CartesianType_end,
| ~~~~~~~~~~~~~~~~~~
1085 | CartesianType_end);
| ~~~~~~~~~~~~~~~~~~
mndo/../base/MallocerFreer.h:215:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
215 | catch(MolDSException ex){
| ^~
mndo/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T********, size_t, size_t, size_t, size_t, size_t, size_t, size_t) const [with T = double; size_t = unsigned int]':
mndo/Mndo.cpp:1093:48: required from here
1093 | MallocerFreer::GetInstance()->Malloc<double>(diatomicTwoElecsTwoCores2ndDerivs,
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
1094 | this->molecule->GetNumberAtoms(),
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
1095 | dxy,
| ~~~~
1096 | dxy,
| ~~~~
1097 | dxy,
| ~~~~
1098 | dxy,
| ~~~~
1099 | CartesianType_end,
| ~~~~~~~~~~~~~~~~~~
1100 | CartesianType_end);
| ~~~~~~~~~~~~~~~~~~
mndo/../base/MallocerFreer.h:312:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
312 | catch(MolDSException ex){
| ^~
mndo/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T****, size_t, size_t, size_t) const [with T = double; size_t = unsigned int]':
mndo/Mndo.cpp:1107:48: required from here
1107 | MallocerFreer::GetInstance()->Malloc<double>(tmpRotMat1stDerivs,
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~
1108 | OrbitalType_end,
| ~~~~~~~~~~~~~~~~
1109 | OrbitalType_end,
| ~~~~~~~~~~~~~~~~
1110 | CartesianType_end);
| ~~~~~~~~~~~~~~~~~~
mndo/../base/MallocerFreer.h:122:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
122 | catch(MolDSException ex){
| ^~
mndo/../mpi/MpiProcess.h: In instantiation of 'void MolDS_mpi::MpiProcess::AllReduce(T*, MolDS_mpi::molds_mpi_int, Op) [with T = double; Op = std::plus<double>; MolDS_mpi::molds_mpi_int = int]':
mndo/Mndo.cpp:2852:51: required from here
2852 | MolDS_mpi::MpiProcess::GetInstance()->AllReduce(&this->matrixForce[0][0][0], numTransported, std::plus<double>());
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
mndo/../mpi/MpiProcess.h:110:40: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
110 | catch(MolDS_base::MolDSException ex){
| ^~
In file included from mndo/Mndo.cpp:38:
mndo/../mpi/AsyncCommunicator.h: In instantiation of 'void MolDS_mpi::AsyncCommunicator::Run() [with T = double]':
mndo/Mndo.cpp:3577:50: required from here
3577 | boost::thread communicationThread( boost::bind(&MolDS_mpi::AsyncCommunicator::Run<double>, &asyncCommunicator) );
| ~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
mndo/../mpi/AsyncCommunicator.h:62:43: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
62 | catch(MolDS_base::MolDSException ex){
| ^~
mndo/../mpi/AsyncCommunicator.h:32:11: warning: unused variable 'mpiRank' [-Wunused-variable]
32 | int mpiRank = MolDS_mpi::MpiProcess::GetInstance()->GetRank();
| ^~~~~~~
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]'
105 | this->AllReduce(values, num, tmpValues, op);
| ~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~
mndo/Mndo.cpp:2852:51: required from here
2852 | MolDS_mpi::MpiProcess::GetInstance()->AllReduce(&this->matrixForce[0][0][0], numTransported, std::plus<double>());
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
mndo/../mpi/MpiProcess.h:92:31: warning: comparison of integer expressions of different signedness: 'MolDS_mpi::molds_mpi_int' {aka '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++){
| ~^~~~~~~~~~~~~~
In file included from /usr/include/c++/14/bits/stl_algo.h:61,
from /usr/include/c++/14/algorithm:61,
from zindo/ZindoS.cpp:28:
/usr/include/c++/14/bits/stl_heap.h: In function 'void std::__adjust_heap(_RandomAccessIterator, _Distance, _Distance, _Tp, _Compare) [with _RandomAccessIterator = __gnu_cxx::__normal_iterator<MolDS_cndo::Cndo2::MoEnergyGap*, vector<MolDS_cndo::Cndo2::MoEnergyGap> >; _Distance = int; _Tp = MolDS_cndo::Cndo2::MoEnergyGap; _Compare = __gnu_cxx::__ops::_Iter_comp_iter<MolDS_cndo::Cndo2::LessMoEnergyGap>]':
/usr/include/c++/14/bits/stl_heap.h:224:5: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator<MolDS_cndo::Cndo2::MoEnergyGap*, std::vector<MolDS_cndo::Cndo2::MoEnergyGap> >' changed in GCC 7.1
224 | __adjust_heap(_RandomAccessIterator __first, _Distance __holeIndex,
| ^~~~~~~~~~~~~
/usr/include/c++/14/bits/stl_heap.h: In function 'void std::__adjust_heap(_RandomAccessIterator, _Distance, _Distance, _Tp, _Compare) [with _RandomAccessIterator = __gnu_cxx::__normal_iterator<MolDS_cndo::Cndo2::CISEigenVectorCoefficient*, vector<MolDS_cndo::Cndo2::CISEigenVectorCoefficient> >; _Distance = int; _Tp = MolDS_cndo::Cndo2::CISEigenVectorCoefficient; _Compare = __gnu_cxx::__ops::_Iter_comp_iter<MolDS_cndo::Cndo2::MoreCISEigenVectorCoefficient>]':
/usr/include/c++/14/bits/stl_heap.h:224:5: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator<MolDS_cndo::Cndo2::CISEigenVectorCoefficient*, std::vector<MolDS_cndo::Cndo2::CISEigenVectorCoefficient> >' changed in GCC 7.1
/usr/include/c++/14/bits/stl_algo.h: In function 'void std::__unguarded_linear_insert(_RandomAccessIterator, _Compare) [with _RandomAccessIterator = __gnu_cxx::__normal_iterator<MolDS_cndo::Cndo2::MoEnergyGap*, vector<MolDS_cndo::Cndo2::MoEnergyGap> >; _Compare = __gnu_cxx::__ops::_Val_comp_iter<MolDS_cndo::Cndo2::LessMoEnergyGap>]':
/usr/include/c++/14/bits/stl_algo.h:1750:5: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator<MolDS_cndo::Cndo2::MoEnergyGap*, std::vector<MolDS_cndo::Cndo2::MoEnergyGap> >' changed in GCC 7.1
1750 | __unguarded_linear_insert(_RandomAccessIterator __last,
| ^~~~~~~~~~~~~~~~~~~~~~~~~
/usr/include/c++/14/bits/stl_algo.h: In function 'void std::__unguarded_linear_insert(_RandomAccessIterator, _Compare) [with _RandomAccessIterator = __gnu_cxx::__normal_iterator<MolDS_cndo::Cndo2::CISEigenVectorCoefficient*, vector<MolDS_cndo::Cndo2::CISEigenVectorCoefficient> >; _Compare = __gnu_cxx::__ops::_Val_comp_iter<MolDS_cndo::Cndo2::MoreCISEigenVectorCoefficient>]':
/usr/include/c++/14/bits/stl_algo.h:1750:5: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator<MolDS_cndo::Cndo2::CISEigenVectorCoefficient*, std::vector<MolDS_cndo::Cndo2::CISEigenVectorCoefficient> >' changed in GCC 7.1
/usr/include/c++/14/bits/stl_algo.h: In function 'void std::__insertion_sort(_RandomAccessIterator, _RandomAccessIterator, _Compare) [with _RandomAccessIterator = __gnu_cxx::__normal_iterator<MolDS_cndo::Cndo2::MoEnergyGap*, vector<MolDS_cndo::Cndo2::MoEnergyGap> >; _Compare = __gnu_cxx::__ops::_Iter_comp_iter<MolDS_cndo::Cndo2::LessMoEnergyGap>]':
/usr/include/c++/14/bits/stl_algo.h:1770:5: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator<MolDS_cndo::Cndo2::MoEnergyGap*, std::vector<MolDS_cndo::Cndo2::MoEnergyGap> >' changed in GCC 7.1
1770 | __insertion_sort(_RandomAccessIterator __first,
| ^~~~~~~~~~~~~~~~
/usr/include/c++/14/bits/stl_algo.h:1770:5: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator<MolDS_cndo::Cndo2::MoEnergyGap*, std::vector<MolDS_cndo::Cndo2::MoEnergyGap> >' changed in GCC 7.1
/usr/include/c++/14/bits/stl_algo.h: In function 'void std::__insertion_sort(_RandomAccessIterator, _RandomAccessIterator, _Compare) [with _RandomAccessIterator = __gnu_cxx::__normal_iterator<MolDS_cndo::Cndo2::CISEigenVectorCoefficient*, vector<MolDS_cndo::Cndo2::CISEigenVectorCoefficient> >; _Compare = __gnu_cxx::__ops::_Iter_comp_iter<MolDS_cndo::Cndo2::MoreCISEigenVectorCoefficient>]':
/usr/include/c++/14/bits/stl_algo.h:1770:5: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator<MolDS_cndo::Cndo2::CISEigenVectorCoefficient*, std::vector<MolDS_cndo::Cndo2::CISEigenVectorCoefficient> >' changed in GCC 7.1
/usr/include/c++/14/bits/stl_algo.h:1770:5: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator<MolDS_cndo::Cndo2::CISEigenVectorCoefficient*, std::vector<MolDS_cndo::Cndo2::CISEigenVectorCoefficient> >' changed in GCC 7.1
cndo/Cndo2.cpp: In member function 'double MolDS_cndo::Cndo2::GetGaussianCartesianMatrix(MolDS_base::AtomType, MolDS_base::OrbitalType, double, const double*, MolDS_base::AtomType, MolDS_base::OrbitalType, double, const double*, double, double, MolDS_base::CartesianType) const':
cndo/Cndo2.cpp:3631:36: warning: 'anotherAxis' may be used uninitialized [-Wmaybe-uninitialized]
3631 | value *= -8.0*gauMultAB*dxyz[anotherAxis]
| ^~~~~~~~~~~
cndo/Cndo2.cpp:3605:21: note: 'anotherAxis' was declared here
3605 | CartesianType anotherAxis;
| ^~~~~~~~~~~
cndo/Cndo2.cpp:3479:35: warning: 'anotherAxis' may be used uninitialized [-Wmaybe-uninitialized]
3479 | value *= 8.0*gauMultAB*dxyz[anotherAxis]/(sqrt(3.0)*gauPlusAB*gauPlusAB*gauPlusAB);
| ^~~~~~~~~~~
cndo/Cndo2.cpp:3453:21: note: 'anotherAxis' was declared here
3453 | CartesianType anotherAxis;
| ^~~~~~~~~~~
cndo/Cndo2.cpp:3102:34: warning: 'anotherAxis1' may be used uninitialized [-Wmaybe-uninitialized]
3102 | value = 0.5-gauMultAB*dxyz[anotherAxis1]*dxyz[anotherAxis1]/gauPlusAB;
| ^~~~~~~~~~~~
cndo/Cndo2.cpp:3063:21: note: 'anotherAxis1' was declared here
3063 | CartesianType anotherAxis1;
| ^~~~~~~~~~~~
cndo/Cndo2.cpp:3103:82: warning: 'anotherAxis2' may be used uninitialized [-Wmaybe-uninitialized]
3103 | value *= -8.0*(gaussianExponentB*gaussianExponentB)*gaussianExponentA*dxyz[anotherAxis2]/(gauPlusAB*gauPlusAB*gauPlusAB);
| ^~~~~~~~~~~~
cndo/Cndo2.cpp:3064:21: note: 'anotherAxis2' was declared here
3064 | CartesianType anotherAxis2;
| ^~~~~~~~~~~~
cndo/Cndo2.cpp:3051:34: warning: 'anotherAxis1' may be used uninitialized [-Wmaybe-uninitialized]
3051 | value = 0.5-gauMultAB*dxyz[anotherAxis1]*dxyz[anotherAxis1]/gauPlusAB;
| ^~~~~~~~~~~~
cndo/Cndo2.cpp:3013:21: note: 'anotherAxis1' was declared here
3013 | CartesianType anotherAxis1;
| ^~~~~~~~~~~~
cndo/Cndo2.cpp:3052:81: warning: 'anotherAxis2' may be used uninitialized [-Wmaybe-uninitialized]
3052 | value *= 8.0*(gaussianExponentA*gaussianExponentA)*gaussianExponentB*dxyz[anotherAxis2]/(gauPlusAB*gauPlusAB*gauPlusAB);
| ^~~~~~~~~~~~
cndo/Cndo2.cpp:3014:21: note: 'anotherAxis2' was declared here
3014 | CartesianType anotherAxis2;
| ^~~~~~~~~~~~
cndo/Cndo2.cpp:2882:33: warning: 'anotherAxis' may be used uninitialized [-Wmaybe-uninitialized]
2882 | *dxyz[axis]*(dxyz[anotherAxis]*dxyz[anotherAxis])/gauPlusAB;
| ^~~~~~~~~~~
cndo/Cndo2.cpp:2842:21: note: 'anotherAxis' was declared here
2842 | CartesianType anotherAxis;
| ^~~~~~~~~~~
cndo/Cndo2.cpp:2596:55: warning: 'dOrbital' may be used uninitialized [-Wmaybe-uninitialized]
2596 | double overlapAOs2 = this->GetGaussianOverlapAOs(atomTypeA,
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~
2597 | valenceOrbitalA,
| ~~~~~~~~~~~~~~~~
2598 | gaussianExponentA,
| ~~~~~~~~~~~~~~~~~~
2599 | atomTypeB,
| ~~~~~~~~~~
2600 | dOrbital,
| ~~~~~~~~~
2601 | gaussianExponentB,
| ~~~~~~~~~~~~~~~~~~
2602 | dxyz[XAxis],
| ~~~~~~~~~~~~
2603 | dxyz[YAxis],
| ~~~~~~~~~~~~
2604 | dxyz[ZAxis],
| ~~~~~~~~~~~~
2605 | rAB,
| ~~~~
2606 | overlapSASB);
| ~~~~~~~~~~~~
cndo/Cndo2.cpp:2572:19: note: 'dOrbital' was declared here
2572 | OrbitalType dOrbital;
| ^~~~~~~~
cndo/Cndo2.cpp:2528:55: warning: 'dOrbital' may be used uninitialized [-Wmaybe-uninitialized]
2528 | double overlapAOs2 = this->GetGaussianOverlapAOs(atomTypeA,
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~
2529 | dOrbital,
| ~~~~~~~~~
2530 | gaussianExponentA,
| ~~~~~~~~~~~~~~~~~~
2531 | atomTypeB,
| ~~~~~~~~~~
2532 | valenceOrbitalB,
| ~~~~~~~~~~~~~~~~
2533 | gaussianExponentB,
| ~~~~~~~~~~~~~~~~~~
2534 | dxyz[XAxis],
| ~~~~~~~~~~~~
2535 | dxyz[YAxis],
| ~~~~~~~~~~~~
2536 | dxyz[ZAxis],
| ~~~~~~~~~~~~
2537 | rAB,
| ~~~~
2538 | overlapSASB);
| ~~~~~~~~~~~~
cndo/Cndo2.cpp:2504:19: note: 'dOrbital' was declared here
2504 | OrbitalType dOrbital;
| ^~~~~~~~
cndo/Cndo2.cpp:2470:21: warning: 'anotherAxis1' may be used uninitialized [-Wmaybe-uninitialized]
2470 | value *= dxyz[anotherAxis1]*dxyz[anotherAxis2];
| ^~~~~~~~~~~~
cndo/Cndo2.cpp:2442:21: note: 'anotherAxis1' was declared here
2442 | CartesianType anotherAxis1;
| ^~~~~~~~~~~~
cndo/Cndo2.cpp:2470:40: warning: 'anotherAxis2' may be used uninitialized [-Wmaybe-uninitialized]
2470 | value *= dxyz[anotherAxis1]*dxyz[anotherAxis2];
| ^~~~~~~~~~~~
cndo/Cndo2.cpp:2443:21: note: 'anotherAxis2' was declared here
2443 | CartesianType anotherAxis2;
| ^~~~~~~~~~~~
cndo/Cndo2.cpp:2435:21: warning: 'anotherAxis1' may be used uninitialized [-Wmaybe-uninitialized]
2435 | value *= dxyz[anotherAxis1]*dxyz[anotherAxis2];
| ^~~~~~~~~~~~
cndo/Cndo2.cpp:2406:21: note: 'anotherAxis1' was declared here
2406 | CartesianType anotherAxis1;
| ^~~~~~~~~~~~
cndo/Cndo2.cpp:2435:40: warning: 'anotherAxis2' may be used uninitialized [-Wmaybe-uninitialized]
2435 | value *= dxyz[anotherAxis1]*dxyz[anotherAxis2];
| ^~~~~~~~~~~~
cndo/Cndo2.cpp:2407:21: note: 'anotherAxis2' was declared here
2407 | CartesianType anotherAxis2;
| ^~~~~~~~~~~~
cndo/Cndo2.cpp:2399:21: warning: 'anotherAxis' may be used uninitialized [-Wmaybe-uninitialized]
2399 | *dxyz[anotherAxis]*overlapSASB/(gauPlusAB*gauPlusAB*gauPlusAB);
| ^~~~~~~~~~~
cndo/Cndo2.cpp:2358:21: note: 'anotherAxis' was declared here
2358 | CartesianType anotherAxis;
| ^~~~~~~~~~~
cndo/Cndo2.cpp:2293:57: 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;
| ^~~~~~~~
/usr/include/c++/14/bits/stl_algo.h: In function 'void std::__introsort_loop(_RandomAccessIterator, _RandomAccessIterator, _Size, _Compare) [with _RandomAccessIterator = __gnu_cxx::__normal_iterator<MolDS_cndo::Cndo2::CISEigenVectorCoefficient*, vector<MolDS_cndo::Cndo2::CISEigenVectorCoefficient> >; _Size = int; _Compare = __gnu_cxx::__ops::_Iter_comp_iter<MolDS_cndo::Cndo2::MoreCISEigenVectorCoefficient>]':
/usr/include/c++/14/bits/stl_algo.h:1876:5: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator<MolDS_cndo::Cndo2::CISEigenVectorCoefficient*, std::vector<MolDS_cndo::Cndo2::CISEigenVectorCoefficient> >' changed in GCC 7.1
1876 | __introsort_loop(_RandomAccessIterator __first,
| ^~~~~~~~~~~~~~~~
/usr/include/c++/14/bits/stl_algo.h:1876:5: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator<MolDS_cndo::Cndo2::CISEigenVectorCoefficient*, std::vector<MolDS_cndo::Cndo2::CISEigenVectorCoefficient> >' changed in GCC 7.1
/usr/include/c++/14/bits/stl_algo.h:1890:32: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator<MolDS_cndo::Cndo2::CISEigenVectorCoefficient*, std::vector<MolDS_cndo::Cndo2::CISEigenVectorCoefficient> >' changed in GCC 7.1
1890 | std::__introsort_loop(__cut, __last, __depth_limit, __comp);
| ~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
In function 'void std::__sort(_RandomAccessIterator, _RandomAccessIterator, _Compare) [with _RandomAccessIterator = __gnu_cxx::__normal_iterator<MolDS_cndo::Cndo2::CISEigenVectorCoefficient*, vector<MolDS_cndo::Cndo2::CISEigenVectorCoefficient> >; _Compare = __gnu_cxx::__ops::_Iter_comp_iter<MolDS_cndo::Cndo2::MoreCISEigenVectorCoefficient>]',
inlined from 'void std::sort(_RAIter, _RAIter, _Compare) [with _RAIter = __gnu_cxx::__normal_iterator<MolDS_cndo::Cndo2::CISEigenVectorCoefficient*, vector<MolDS_cndo::Cndo2::CISEigenVectorCoefficient> >; _Compare = MolDS_cndo::Cndo2::MoreCISEigenVectorCoefficient]' at /usr/include/c++/14/bits/stl_algo.h:4804:18,
inlined from 'void MolDS_zindo::ZindoS::SortCISEigenVectorCoefficients(std::vector<MolDS_cndo::Cndo2::CISEigenVectorCoefficient>*, double*) const' at zindo/ZindoS.cpp:2009:8:
/usr/include/c++/14/bits/stl_algo.h:1905:32: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator<MolDS_cndo::Cndo2::CISEigenVectorCoefficient*, std::vector<MolDS_cndo::Cndo2::CISEigenVectorCoefficient> >' changed in GCC 7.1
1905 | std::__introsort_loop(__first, __last,
| ~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~
1906 | std::__lg(__last - __first) * 2,
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
1907 | __comp);
| ~~~~~~~
In function 'void std::__final_insertion_sort(_RandomAccessIterator, _RandomAccessIterator, _Compare) [with _RandomAccessIterator = __gnu_cxx::__normal_iterator<MolDS_cndo::Cndo2::CISEigenVectorCoefficient*, vector<MolDS_cndo::Cndo2::CISEigenVectorCoefficient> >; _Compare = __gnu_cxx::__ops::_Iter_comp_iter<MolDS_cndo::Cndo2::MoreCISEigenVectorCoefficient>]',
inlined from 'void std::__sort(_RandomAccessIterator, _RandomAccessIterator, _Compare) [with _RandomAccessIterator = __gnu_cxx::__normal_iterator<MolDS_cndo::Cndo2::CISEigenVectorCoefficient*, vector<MolDS_cndo::Cndo2::CISEigenVectorCoefficient> >; _Compare = __gnu_cxx::__ops::_Iter_comp_iter<MolDS_cndo::Cndo2::MoreCISEigenVectorCoefficient>]' at /usr/include/c++/14/bits/stl_algo.h:1908:31,
inlined from 'void std::sort(_RAIter, _RAIter, _Compare) [with _RAIter = __gnu_cxx::__normal_iterator<MolDS_cndo::Cndo2::CISEigenVectorCoefficient*, vector<MolDS_cndo::Cndo2::CISEigenVectorCoefficient> >; _Compare = MolDS_cndo::Cndo2::MoreCISEigenVectorCoefficient]' at /usr/include/c++/14/bits/stl_algo.h:4804:18,
inlined from 'void MolDS_zindo::ZindoS::SortCISEigenVectorCoefficients(std::vector<MolDS_cndo::Cndo2::CISEigenVectorCoefficient>*, double*) const' at zindo/ZindoS.cpp:2009:8:
/usr/include/c++/14/bits/stl_algo.h:1817:32: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator<MolDS_cndo::Cndo2::CISEigenVectorCoefficient*, std::vector<MolDS_cndo::Cndo2::CISEigenVectorCoefficient> >' changed in GCC 7.1
1817 | std::__insertion_sort(__first, __first + int(_S_threshold), __comp);
| ~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
/usr/include/c++/14/bits/stl_algo.h:1822:30: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator<MolDS_cndo::Cndo2::CISEigenVectorCoefficient*, std::vector<MolDS_cndo::Cndo2::CISEigenVectorCoefficient> >' changed in GCC 7.1
1822 | std::__insertion_sort(__first, __last, __comp);
| ~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~
/usr/include/c++/14/bits/stl_algo.h: In function 'void std::__introsort_loop(_RandomAccessIterator, _RandomAccessIterator, _Size, _Compare) [with _RandomAccessIterator = __gnu_cxx::__normal_iterator<MolDS_cndo::Cndo2::MoEnergyGap*, vector<MolDS_cndo::Cndo2::MoEnergyGap> >; _Size = int; _Compare = __gnu_cxx::__ops::_Iter_comp_iter<MolDS_cndo::Cndo2::LessMoEnergyGap>]':
/usr/include/c++/14/bits/stl_algo.h:1876:5: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator<MolDS_cndo::Cndo2::MoEnergyGap*, std::vector<MolDS_cndo::Cndo2::MoEnergyGap> >' changed in GCC 7.1
1876 | __introsort_loop(_RandomAccessIterator __first,
| ^~~~~~~~~~~~~~~~
/usr/include/c++/14/bits/stl_algo.h:1876:5: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator<MolDS_cndo::Cndo2::MoEnergyGap*, std::vector<MolDS_cndo::Cndo2::MoEnergyGap> >' changed in GCC 7.1
/usr/include/c++/14/bits/stl_algo.h:1890:32: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator<MolDS_cndo::Cndo2::MoEnergyGap*, std::vector<MolDS_cndo::Cndo2::MoEnergyGap> >' changed in GCC 7.1
1890 | std::__introsort_loop(__cut, __last, __depth_limit, __comp);
| ~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
In function 'void std::__sort(_RandomAccessIterator, _RandomAccessIterator, _Compare) [with _RandomAccessIterator = __gnu_cxx::__normal_iterator<MolDS_cndo::Cndo2::MoEnergyGap*, vector<MolDS_cndo::Cndo2::MoEnergyGap> >; _Compare = __gnu_cxx::__ops::_Iter_comp_iter<MolDS_cndo::Cndo2::LessMoEnergyGap>]',
inlined from 'void std::sort(_RAIter, _RAIter, _Compare) [with _RAIter = __gnu_cxx::__normal_iterator<MolDS_cndo::Cndo2::MoEnergyGap*, vector<MolDS_cndo::Cndo2::MoEnergyGap> >; _Compare = MolDS_cndo::Cndo2::LessMoEnergyGap]' at /usr/include/c++/14/bits/stl_algo.h:4804:18,
inlined from 'void MolDS_zindo::ZindoS::SortSingleExcitationSlaterDeterminants(std::vector<MolDS_cndo::Cndo2::MoEnergyGap>*) const' at zindo/ZindoS.cpp:2022:8:
/usr/include/c++/14/bits/stl_algo.h:1905:32: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator<MolDS_cndo::Cndo2::MoEnergyGap*, std::vector<MolDS_cndo::Cndo2::MoEnergyGap> >' changed in GCC 7.1
1905 | std::__introsort_loop(__first, __last,
| ~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~
1906 | std::__lg(__last - __first) * 2,
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
1907 | __comp);
| ~~~~~~~
In function 'void std::__final_insertion_sort(_RandomAccessIterator, _RandomAccessIterator, _Compare) [with _RandomAccessIterator = __gnu_cxx::__normal_iterator<MolDS_cndo::Cndo2::MoEnergyGap*, vector<MolDS_cndo::Cndo2::MoEnergyGap> >; _Compare = __gnu_cxx::__ops::_Iter_comp_iter<MolDS_cndo::Cndo2::LessMoEnergyGap>]',
inlined from 'void std::__sort(_RandomAccessIterator, _RandomAccessIterator, _Compare) [with _RandomAccessIterator = __gnu_cxx::__normal_iterator<MolDS_cndo::Cndo2::MoEnergyGap*, vector<MolDS_cndo::Cndo2::MoEnergyGap> >; _Compare = __gnu_cxx::__ops::_Iter_comp_iter<MolDS_cndo::Cndo2::LessMoEnergyGap>]' at /usr/include/c++/14/bits/stl_algo.h:1908:31,
inlined from 'void std::sort(_RAIter, _RAIter, _Compare) [with _RAIter = __gnu_cxx::__normal_iterator<MolDS_cndo::Cndo2::MoEnergyGap*, vector<MolDS_cndo::Cndo2::MoEnergyGap> >; _Compare = MolDS_cndo::Cndo2::LessMoEnergyGap]' at /usr/include/c++/14/bits/stl_algo.h:4804:18,
inlined from 'void MolDS_zindo::ZindoS::SortSingleExcitationSlaterDeterminants(std::vector<MolDS_cndo::Cndo2::MoEnergyGap>*) const' at zindo/ZindoS.cpp:2022:8:
/usr/include/c++/14/bits/stl_algo.h:1817:32: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator<MolDS_cndo::Cndo2::MoEnergyGap*, std::vector<MolDS_cndo::Cndo2::MoEnergyGap> >' changed in GCC 7.1
1817 | std::__insertion_sort(__first, __first + int(_S_threshold), __comp);
| ~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
/usr/include/c++/14/bits/stl_algo.h:1822:30: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator<MolDS_cndo::Cndo2::MoEnergyGap*, std::vector<MolDS_cndo::Cndo2::MoEnergyGap> >' changed in GCC 7.1
1822 | std::__insertion_sort(__first, __last, __comp);
| ~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~
mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Am1.o am1/Am1.cpp -g -Wall -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fopenmp -c
mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Am1D.o am1/Am1D.cpp -g -Wall -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fopenmp -c
In file included from am1/Am1.cpp:35:
am1/../base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat]
64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;}
| ^~~~~~~~
In file included from am1/Am1D.cpp:35:
am1/../base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat]
64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;}
| ^~~~~~~~
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/Pm3.o pm3/Pm3.cpp -g -Wall -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fopenmp -c
mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Pm3D.o pm3/Pm3D.cpp -g -Wall -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fopenmp -c
In file included from pm3/Pm3.cpp:35:
pm3/../base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat]
64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;}
| ^~~~~~~~
In file included from pm3/Pm3D.cpp:35:
pm3/../base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat]
64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;}
| ^~~~~~~~
mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Pm3Pddg.o pm3/Pm3Pddg.cpp -g -Wall -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fopenmp -c
mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/ElectronicStructureFactory.o base/factories/ElectronicStructureFactory.cpp -g -Wall -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fopenmp -c
In file included from pm3/Pm3Pddg.cpp:35:
pm3/../base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat]
64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;}
| ^~~~~~~~
In file included from base/factories/ElectronicStructureFactory.cpp:35:
base/factories/../Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat]
64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;}
| ^~~~~~~~
mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/MD.o md/MD.cpp -g -Wall -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -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;
| ^~~~~~~~~~~~
In file included from md/MD.cpp:38:
md/../base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat]
64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;}
| ^~~~~~~~
mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/MC.o mc/MC.cpp -g -Wall -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fopenmp -c
mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/RPMD.o rpmd/RPMD.cpp -g -Wall -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fopenmp -c
In file included from mc/MC.cpp:38:
mc/../base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat]
64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;}
| ^~~~~~~~
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++){
| ~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
In file included from rpmd/RPMD.cpp:38:
rpmd/../base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat]
64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;}
| ^~~~~~~~
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 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fopenmp -c
In file included from nasco/NASCO.cpp:38:
nasco/../base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat]
64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;}
| ^~~~~~~~
mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Optimizer.o optimization/Optimizer.cpp -g -Wall -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fopenmp -c
In file included from optimization/Optimizer.cpp:39:
optimization/../base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat]
64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;}
| ^~~~~~~~
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++){
| ~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/ConjugateGradient.o optimization/ConjugateGradient.cpp -g -Wall -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fopenmp -c
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
340 | MallocerFreer::GetInstance()->Malloc<double>(overlapAOs, dimOverlapAOs, dimOverlapAOs);
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
nasco/../base/MallocerFreer.h:77:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
77 | catch(MolDSException ex){
| ^~
In file included from optimization/ConjugateGradient.cpp:38:
optimization/../base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat]
64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;}
| ^~~~~~~~
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++){
| ~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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
91 | MallocerFreer::GetInstance()->Malloc<double>(&oldMatrixForce, molecule.GetNumberAtoms(), CartesianType_end);
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
optimization/../base/MallocerFreer.h:77:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
77 | catch(MolDSException ex){
| ^~
mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/SteepestDescent.o optimization/SteepestDescent.cpp -g -Wall -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fopenmp -c
In file included from optimization/SteepestDescent.cpp:38:
optimization/../base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat]
64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;}
| ^~~~~~~~
mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/BFGS.o optimization/BFGS.cpp -g -Wall -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fopenmp -c
mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/GEDIIS.o optimization/GEDIIS.cpp -g -Wall -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fopenmp -c
In file included from optimization/BFGS.cpp:43:
optimization/../base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat]
64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;}
| ^~~~~~~~
In file included from optimization/GEDIIS.cpp:42:
optimization/../base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat]
64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;}
| ^~~~~~~~
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
130 | MallocerFreer::GetInstance()->Malloc(&matrixHessian, dimension, dimension);
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
optimization/../base/MallocerFreer.h:77:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
77 | catch(MolDSException ex){
| ^~
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
109 | MallocerFreer::GetInstance()->Malloc(&matrixHessian, dimension, dimension);
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
optimization/../base/MallocerFreer.h:77:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
77 | catch(MolDSException ex){
| ^~
mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/OptimizerFactory.o base/factories/OptimizerFactory.cpp -g -Wall -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fopenmp -c
In file included from base/factories/OptimizerFactory.cpp:36:
base/factories/../Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat]
64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;}
| ^~~~~~~~
mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/MolDS.o base/MolDS.cpp -g -Wall -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fopenmp -c
mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Main.o Main.cpp -g -Wall -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fopenmp -c
In file included from base/MolDS.cpp:44:
base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat]
64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;}
| ^~~~~~~~
base/MolDS.cpp: In member function 'void MolDS_base::MolDS::Run(int, char**)':
base/MolDS.cpp:73:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
73 | catch(MolDSException ex){
| ^~
base/MolDS.cpp: In member function 'void MolDS_base::MolDS::CalculateElectronicStructureOnce(MolDS_base::Molecule*, bool*) const':
base/MolDS.cpp:167:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
167 | catch(MolDSException ex){
| ^~
base/MolDS.cpp: In member function 'void MolDS_base::MolDS::DoMC(MolDS_base::Molecule*, bool*) const':
base/MolDS.cpp:179:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
179 | catch(MolDSException ex){
| ^~
base/MolDS.cpp: In member function 'void MolDS_base::MolDS::DoMD(MolDS_base::Molecule*, bool*) const':
base/MolDS.cpp:191:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
191 | catch(MolDSException ex){
| ^~
base/MolDS.cpp: In member function 'void MolDS_base::MolDS::DoRPMD(MolDS_base::Molecule*, bool*) const':
base/MolDS.cpp:202:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
202 | catch(MolDSException ex){
| ^~
base/MolDS.cpp: In member function 'void MolDS_base::MolDS::DoNASCO(MolDS_base::Molecule*, bool*) const':
base/MolDS.cpp:213:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
213 | catch(MolDSException ex){
| ^~
base/MolDS.cpp: In member function 'void MolDS_base::MolDS::OptimizeGeometry(MolDS_base::Molecule*, bool*) const':
base/MolDS.cpp:224:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
224 | catch(MolDSException ex){
| ^~
base/MolDS.cpp: In member function 'void MolDS_base::MolDS::DiagonalizePrincipalAxes(MolDS_base::Molecule*, bool*) const':
base/MolDS.cpp:234:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
234 | catch(MolDSException ex){
| ^~
base/MolDS.cpp: In member function 'void MolDS_base::MolDS::TranslateMolecule(MolDS_base::Molecule*, bool*) const':
base/MolDS.cpp:244:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
244 | catch(MolDSException ex){
| ^~
base/MolDS.cpp: In member function 'void MolDS_base::MolDS::RotateMolecule(MolDS_base::Molecule*, bool*) const':
base/MolDS.cpp:254:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
254 | catch(MolDSException ex){
| ^~
mpicxx -o molds -Wl,-z,relro -Wl,-z,now -Wl,-rpath=/usr//lib/ -Wl,-rpath=/usr/lib/openblas-base obj/Enums.o obj/PrintController.o obj/MolDSException.o obj/MallocerFreer.o obj/MpiProcess.o obj/AsyncCommunicator.o obj/Blas.o obj/Lapack.o obj/Utilities.o obj/MathUtilities.o obj/EularAngle.o obj/Parameters.o obj/Atom.o obj/Hatom.o obj/Liatom.o obj/Catom.o obj/Natom.o obj/Oatom.o obj/Satom.o obj/EnvironmentalPointCharge.o obj/AtomFactory.o obj/Molecule.o obj/InputParser.o obj/GTOExpansionSTO.o obj/RealSphericalHarmonicsIndex.o obj/MOLogger.o obj/DensityLogger.o obj/HoleDensityLogger.o obj/ParticleDensityLogger.o obj/Cndo2.o obj/Indo.o obj/ZindoS.o obj/Mndo.o obj/Am1.o obj/Am1D.o obj/Pm3.o obj/Pm3D.o obj/Pm3Pddg.o obj/ElectronicStructureFactory.o obj/MD.o obj/MC.o obj/RPMD.o obj/NASCO.o obj/Optimizer.o obj/ConjugateGradient.o obj/SteepestDescent.o obj/BFGS.o obj/GEDIIS.o obj/OptimizerFactory.o obj/MolDS.o obj/Main.o -L/usr//lib/ -L/usr/lib/openblas-base -lpthread -lgomp -llapacke -lboost_serialization -lboost_mpi -lboost_thread -lboost_system -lopenblas
make[2]: Leaving directory '/build/reproducible-path/molds-0.3.1/src'
make[1]: Leaving directory '/build/reproducible-path/molds-0.3.1'
debian/rules override_dh_auto_test
make[1]: Entering directory '/build/reproducible-path/molds-0.3.1'
cd test; ruby Test_Of_MolDS.rb 2>&1 | grep -v Detect.OpenMP.Loop
*****************************************
*** ***
*** ***
*** Start Test for MolDS ***
*** ***
*** Powered by Ruby ***
*****************************************
MD5 sum of the molds to be tested:
40d665d517982f6cae4d26204caea2a7 ../src/molds
---------------------------------------------------
----------- Test of principal axes --------------
---------------------------------------------------
>>> F8BT <<<
MPI processes: 1
MKL_NUM_THREADS:1
OMP_NUM_THREADS:1
command: ../src/molds < FNC1_principal.in > temp.dat
command: diff FNC1_principal.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
---------------------------------------------------
----------- Test of rotate ----------------------
---------------------------------------------------
>>> F8BT <<<
MPI processes: 1
MKL_NUM_THREADS:1
OMP_NUM_THREADS:1
command: ../src/molds < FNC1_rot120.in > temp.dat
command: diff FNC1_rot120.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
---------------------------------------------------
----------- Test of translate -------------------
---------------------------------------------------
>>> F8BT <<<
MPI processes: 1
MKL_NUM_THREADS:1
OMP_NUM_THREADS:1
command: ../src/molds < FNC1_translate.in > temp.dat
command: diff FNC1_translate.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
-------------------------------------------
---------- Test of CNDO2/HF ---------
-------------------------------------------
>>> CH4 <<<
MPI processes: 1
MKL_NUM_THREADS:1
OMP_NUM_THREADS:1
command: ../src/molds < ch4_cndo2.in > temp.dat
command: diff ch4_cndo2.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 1
MKL_NUM_THREADS:2
OMP_NUM_THREADS:2
command: ../src/molds < ch4_cndo2.in > temp.dat
command: diff ch4_cndo2.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 2
MKL_NUM_THREADS:4
OMP_NUM_THREADS:2
command: mpirun -np 2 ../src/molds ch4_cndo2.in > temp.dat
command: diff ch4_cndo2.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
>>> C2H6 <<<
MPI processes: 1
MKL_NUM_THREADS:1
OMP_NUM_THREADS:1
command: ../src/molds < c2h6_cndo2.in > temp.dat
command: diff c2h6_cndo2.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 1
MKL_NUM_THREADS:2
OMP_NUM_THREADS:2
command: ../src/molds < c2h6_cndo2.in > temp.dat
command: diff c2h6_cndo2.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 2
MKL_NUM_THREADS:4
OMP_NUM_THREADS:2
command: mpirun -np 2 ../src/molds c2h6_cndo2.in > temp.dat
command: diff c2h6_cndo2.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
>>> H2S <<<
MPI processes: 1
MKL_NUM_THREADS:1
OMP_NUM_THREADS:1
command: ../src/molds < h2s_cndo2.in > temp.dat
command: diff h2s_cndo2.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 1
MKL_NUM_THREADS:2
OMP_NUM_THREADS:2
command: ../src/molds < h2s_cndo2.in > temp.dat
command: diff h2s_cndo2.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 2
MKL_NUM_THREADS:4
OMP_NUM_THREADS:2
command: mpirun -np 2 ../src/molds h2s_cndo2.in > temp.dat
command: diff h2s_cndo2.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
-------------------------------------------
---------- Test of INDO/HF -----------
-------------------------------------------
>>> CH4 <<<
MPI processes: 1
MKL_NUM_THREADS:1
OMP_NUM_THREADS:1
command: ../src/molds < ch4_indo.in > temp.dat
command: diff ch4_indo.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 1
MKL_NUM_THREADS:2
OMP_NUM_THREADS:2
command: ../src/molds < ch4_indo.in > temp.dat
command: diff ch4_indo.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 2
MKL_NUM_THREADS:4
OMP_NUM_THREADS:2
command: mpirun -np 2 ../src/molds ch4_indo.in > temp.dat
command: diff ch4_indo.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
>>> C2H6 <<<
MPI processes: 1
MKL_NUM_THREADS:1
OMP_NUM_THREADS:1
command: ../src/molds < c2h6_indo.in > temp.dat
command: diff c2h6_indo.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 1
MKL_NUM_THREADS:2
OMP_NUM_THREADS:2
command: ../src/molds < c2h6_indo.in > temp.dat
command: diff c2h6_indo.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 2
MKL_NUM_THREADS:4
OMP_NUM_THREADS:2
command: mpirun -np 2 ../src/molds c2h6_indo.in > temp.dat
command: diff c2h6_indo.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
---------------------------------------------------
---------- Test of ZINDO/CIS-singlet ---------
---------- Without Davidson for the CIS ---------
---------------------------------------------------
>>> CH4 <<<
MPI processes: 1
MKL_NUM_THREADS:1
OMP_NUM_THREADS:1
command: ../src/molds < ch4_zindos_directCIS_singlet.in > temp.dat
command: diff ch4_zindos_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 1
MKL_NUM_THREADS:2
OMP_NUM_THREADS:2
command: ../src/molds < ch4_zindos_directCIS_singlet.in > temp.dat
command: diff ch4_zindos_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 2
MKL_NUM_THREADS:4
OMP_NUM_THREADS:2
command: mpirun -np 2 ../src/molds ch4_zindos_directCIS_singlet.in > temp.dat
command: diff ch4_zindos_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
>>> C2H6 <<<
MPI processes: 1
MKL_NUM_THREADS:1
OMP_NUM_THREADS:1
command: ../src/molds < c2h6_zindos_directCIS_singlet.in > temp.dat
command: diff c2h6_zindos_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 1
MKL_NUM_THREADS:2
OMP_NUM_THREADS:2
command: ../src/molds < c2h6_zindos_directCIS_singlet.in > temp.dat
command: diff c2h6_zindos_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 2
MKL_NUM_THREADS:4
OMP_NUM_THREADS:2
command: mpirun -np 2 ../src/molds c2h6_zindos_directCIS_singlet.in > temp.dat
command: diff c2h6_zindos_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
>>> H2S <<<
MPI processes: 1
MKL_NUM_THREADS:1
OMP_NUM_THREADS:1
command: ../src/molds < h2s_zindos_directCIS_singlet.in > temp.dat
command: diff h2s_zindos_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 1
MKL_NUM_THREADS:2
OMP_NUM_THREADS:2
command: ../src/molds < h2s_zindos_directCIS_singlet.in > temp.dat
command: diff h2s_zindos_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 2
MKL_NUM_THREADS:4
OMP_NUM_THREADS:2
command: mpirun -np 2 ../src/molds h2s_zindos_directCIS_singlet.in > temp.dat
command: diff h2s_zindos_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
>>> H2O <<<
MPI processes: 1
MKL_NUM_THREADS:1
OMP_NUM_THREADS:1
command: ../src/molds < h2o_zindos_directCIS_singlet.in > temp.dat
command: diff h2o_zindos_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 1
MKL_NUM_THREADS:2
OMP_NUM_THREADS:2
command: ../src/molds < h2o_zindos_directCIS_singlet.in > temp.dat
command: diff h2o_zindos_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 2
MKL_NUM_THREADS:4
OMP_NUM_THREADS:2
command: mpirun -np 2 ../src/molds h2o_zindos_directCIS_singlet.in > temp.dat
command: diff h2o_zindos_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
>>> C4H4S(Thiophene) <<<
MPI processes: 1
MKL_NUM_THREADS:1
OMP_NUM_THREADS:1
command: ../src/molds < c4h4s_zindos_directCIS_singlet.in > temp.dat
command: diff c4h4s_zindos_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 1
MKL_NUM_THREADS:2
OMP_NUM_THREADS:2
command: ../src/molds < c4h4s_zindos_directCIS_singlet.in > temp.dat
command: diff c4h4s_zindos_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 2
MKL_NUM_THREADS:4
OMP_NUM_THREADS:2
command: mpirun -np 2 ../src/molds c4h4s_zindos_directCIS_singlet.in > temp.dat
command: diff c4h4s_zindos_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
------------------------------------------------
---------- Test of ZINDO/CIS-singlet ---------
---------- With Davidson for the CIS ---------
------------------------------------------------
>>> CH4 <<<
MPI processes: 1
MKL_NUM_THREADS:1
OMP_NUM_THREADS:1
command: ../src/molds < ch4_zindos_davidsonCIS_singlet.in > temp.dat
command: diff ch4_zindos_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 1
MKL_NUM_THREADS:2
OMP_NUM_THREADS:2
command: ../src/molds < ch4_zindos_davidsonCIS_singlet.in > temp.dat
command: diff ch4_zindos_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 2
MKL_NUM_THREADS:4
OMP_NUM_THREADS:2
command: mpirun -np 2 ../src/molds ch4_zindos_davidsonCIS_singlet.in > temp.dat
command: diff ch4_zindos_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
>>> C2H6 <<<
MPI processes: 1
MKL_NUM_THREADS:1
OMP_NUM_THREADS:1
command: ../src/molds < c2h6_zindos_davidsonCIS_singlet.in > temp.dat
command: diff c2h6_zindos_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 1
MKL_NUM_THREADS:2
OMP_NUM_THREADS:2
command: ../src/molds < c2h6_zindos_davidsonCIS_singlet.in > temp.dat
command: diff c2h6_zindos_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 2
MKL_NUM_THREADS:4
OMP_NUM_THREADS:2
command: mpirun -np 2 ../src/molds c2h6_zindos_davidsonCIS_singlet.in > temp.dat
command: diff c2h6_zindos_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
>>> H2S <<<
MPI processes: 1
MKL_NUM_THREADS:1
OMP_NUM_THREADS:1
command: ../src/molds < h2s_zindos_davidsonCIS_singlet.in > temp.dat
command: diff h2s_zindos_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 1
MKL_NUM_THREADS:2
OMP_NUM_THREADS:2
command: ../src/molds < h2s_zindos_davidsonCIS_singlet.in > temp.dat
command: diff h2s_zindos_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 2
MKL_NUM_THREADS:4
OMP_NUM_THREADS:2
command: mpirun -np 2 ../src/molds h2s_zindos_davidsonCIS_singlet.in > temp.dat
command: diff h2s_zindos_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
------------------------------------------------
---------- Test of ZINDO/HF-Force ------------
------------------------------------------------
>>> C2H6 <<<
MPI processes: 1
MKL_NUM_THREADS:1
OMP_NUM_THREADS:1
command: ../src/molds < c2h6_zindos_force.in > temp.dat
command: diff c2h6_zindos_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 1
MKL_NUM_THREADS:2
OMP_NUM_THREADS:2
command: ../src/molds < c2h6_zindos_force.in > temp.dat
command: diff c2h6_zindos_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 2
MKL_NUM_THREADS:4
OMP_NUM_THREADS:2
command: mpirun -np 2 ../src/molds c2h6_zindos_force.in > temp.dat
command: diff c2h6_zindos_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
---------------------------------------------------
---------- Test of ZINDO/CIS-singlet-force --------
---------- Without Davidson for the CIS --------
---------------------------------------------------
>>> C2H6 <<<
MPI processes: 1
MKL_NUM_THREADS:1
OMP_NUM_THREADS:1
command: ../src/molds < c2h6_zindos_directCIS_singlet_force.in > temp.dat
command: diff c2h6_zindos_directCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 1
MKL_NUM_THREADS:2
OMP_NUM_THREADS:2
command: ../src/molds < c2h6_zindos_directCIS_singlet_force.in > temp.dat
command: diff c2h6_zindos_directCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 2
MKL_NUM_THREADS:4
OMP_NUM_THREADS:2
command: mpirun -np 2 ../src/molds c2h6_zindos_directCIS_singlet_force.in > temp.dat
command: diff c2h6_zindos_directCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
-------------------------------------------
---------- Test of MNDO/HF ----------
-------------------------------------------
>>> CH4 <<<
MPI processes: 1
MKL_NUM_THREADS:1
OMP_NUM_THREADS:1
command: ../src/molds < ch4_mndo.in > temp.dat
command: diff ch4_mndo.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 1
MKL_NUM_THREADS:2
OMP_NUM_THREADS:2
command: ../src/molds < ch4_mndo.in > temp.dat
command: diff ch4_mndo.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 2
MKL_NUM_THREADS:4
OMP_NUM_THREADS:2
command: mpirun -np 2 ../src/molds ch4_mndo.in > temp.dat
command: diff ch4_mndo.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
>>> C2H6 <<<
MPI processes: 1
MKL_NUM_THREADS:1
OMP_NUM_THREADS:1
command: ../src/molds < c2h6_mndo.in > temp.dat
command: diff c2h6_mndo.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 1
MKL_NUM_THREADS:2
OMP_NUM_THREADS:2
command: ../src/molds < c2h6_mndo.in > temp.dat
command: diff c2h6_mndo.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 2
MKL_NUM_THREADS:4
OMP_NUM_THREADS:2
command: mpirun -np 2 ../src/molds c2h6_mndo.in > temp.dat
command: diff c2h6_mndo.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
---------------------------------------------------
---------- Test of MNDO/CIS-singlet ---------
---------- Without Davidson for the CIS ---------
---------------------------------------------------
>>> CH4 <<<
MPI processes: 1
MKL_NUM_THREADS:1
OMP_NUM_THREADS:1
command: ../src/molds < ch4_mndo_directCIS_singlet.in > temp.dat
command: diff ch4_mndo_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 1
MKL_NUM_THREADS:2
OMP_NUM_THREADS:2
command: ../src/molds < ch4_mndo_directCIS_singlet.in > temp.dat
command: diff ch4_mndo_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 2
MKL_NUM_THREADS:4
OMP_NUM_THREADS:2
command: mpirun -np 2 ../src/molds ch4_mndo_directCIS_singlet.in > temp.dat
command: diff ch4_mndo_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
>>> C2H6 <<<
MPI processes: 1
MKL_NUM_THREADS:1
OMP_NUM_THREADS:1
command: ../src/molds < c2h6_mndo_directCIS_singlet.in > temp.dat
command: diff c2h6_mndo_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 1
MKL_NUM_THREADS:2
OMP_NUM_THREADS:2
command: ../src/molds < c2h6_mndo_directCIS_singlet.in > temp.dat
command: diff c2h6_mndo_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 2
MKL_NUM_THREADS:4
OMP_NUM_THREADS:2
command: mpirun -np 2 ../src/molds c2h6_mndo_directCIS_singlet.in > temp.dat
command: diff c2h6_mndo_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
---------------------------------------------------
---------- Test of MNDO/CIS-singlet ---------
---------- With Davidson for the CIS ---------
---------------------------------------------------
>>> CH4 <<<
MPI processes: 1
MKL_NUM_THREADS:1
OMP_NUM_THREADS:1
command: ../src/molds < ch4_mndo_davidsonCIS_singlet.in > temp.dat
command: diff ch4_mndo_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 1
MKL_NUM_THREADS:2
OMP_NUM_THREADS:2
command: ../src/molds < ch4_mndo_davidsonCIS_singlet.in > temp.dat
command: diff ch4_mndo_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 2
MKL_NUM_THREADS:4
OMP_NUM_THREADS:2
command: mpirun -np 2 ../src/molds ch4_mndo_davidsonCIS_singlet.in > temp.dat
command: diff ch4_mndo_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
>>> C2H6 <<<
MPI processes: 1
MKL_NUM_THREADS:1
OMP_NUM_THREADS:1
command: ../src/molds < c2h6_mndo_davidsonCIS_singlet.in > temp.dat
command: diff c2h6_mndo_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 1
MKL_NUM_THREADS:2
OMP_NUM_THREADS:2
command: ../src/molds < c2h6_mndo_davidsonCIS_singlet.in > temp.dat
command: diff c2h6_mndo_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 2
MKL_NUM_THREADS:4
OMP_NUM_THREADS:2
command: mpirun -np 2 ../src/molds c2h6_mndo_davidsonCIS_singlet.in > temp.dat
command: diff c2h6_mndo_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
------------------------------------------------
---------- Test of MNDO/HF-Force ------------
------------------------------------------------
>>> C2H6 <<<
MPI processes: 1
MKL_NUM_THREADS:1
OMP_NUM_THREADS:1
command: ../src/molds < c2h6_mndo_force.in > temp.dat
command: diff c2h6_mndo_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
< Error: 3.074803e-10 8.367031e-09
> Error: 3.074945e-10 8.367417e-09
< Error: 2.730806e-09 7.430960e-08
> Error: 2.730813e-09 7.430980e-08
< Error: 4.810836e-09 1.309106e-07
> Error: 4.810861e-09 1.309112e-07
< Error: 7.500400e-09 2.040979e-07
> Error: 7.500393e-09 2.040977e-07
MPI processes: 1
MKL_NUM_THREADS:2
OMP_NUM_THREADS:2
command: ../src/molds < c2h6_mndo_force.in > temp.dat
command: diff c2h6_mndo_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
< Error: 3.074803e-10 8.367031e-09
> Error: 3.074945e-10 8.367417e-09
< Error: 2.730806e-09 7.430960e-08
> Error: 2.730813e-09 7.430980e-08
< Error: 4.810836e-09 1.309106e-07
> Error: 4.810861e-09 1.309112e-07
< Error: 7.500400e-09 2.040979e-07
> Error: 7.500393e-09 2.040977e-07
MPI processes: 2
MKL_NUM_THREADS:4
OMP_NUM_THREADS:2
command: mpirun -np 2 ../src/molds c2h6_mndo_force.in > temp.dat
command: diff c2h6_mndo_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
< Error: 3.074803e-10 8.367031e-09
> Error: 3.074945e-10 8.367417e-09
< Error: 2.730806e-09 7.430960e-08
> Error: 2.730813e-09 7.430980e-08
< Error: 4.810836e-09 1.309106e-07
> Error: 4.810861e-09 1.309112e-07
< Error: 7.500400e-09 2.040979e-07
> Error: 7.500393e-09 2.040977e-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
< Error: 2.892434e-07 7.870777e-06
> Error: 2.892434e-07 7.870778e-06
MPI processes: 1
MKL_NUM_THREADS:2
OMP_NUM_THREADS:2
command: ../src/molds < c2h6_mndo_directCIS_singlet_force.in > temp.dat
command: diff c2h6_mndo_directCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
< Error: 2.668210e-07 7.260626e-06
> Error: 2.668210e-07 7.260627e-06
< Error: 2.198940e-07 5.983667e-06
> Error: 2.198940e-07 5.983668e-06
< Error: 2.892434e-07 7.870777e-06
> Error: 2.892434e-07 7.870778e-06
MPI processes: 2
MKL_NUM_THREADS:4
OMP_NUM_THREADS:2
command: mpirun -np 2 ../src/molds c2h6_mndo_directCIS_singlet_force.in > temp.dat
command: diff c2h6_mndo_directCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
< Error: 2.668210e-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
< Error: 2.892434e-07 7.870777e-06
> Error: 2.892434e-07 7.870778e-06
---------------------------------------------------
---------- Test of MNDO/CIS-singlet-force --------
---------- With Davidson for the CIS --------
---------------------------------------------------
>>> C2H6 <<<
MPI processes: 1
MKL_NUM_THREADS:1
OMP_NUM_THREADS:1
command: ../src/molds < c2h6_mndo_davidsonCIS_singlet_force.in > temp.dat
command: diff c2h6_mndo_davidsonCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
< Error: 2.668212e-07 7.260631e-06
> Error: 2.668212e-07 7.260632e-06
< Error: 2.198960e-07 5.983723e-06
> Error: 2.198960e-07 5.983724e-06
< Error: 2.970267e-07 8.082573e-06
> Error: 2.970267e-07 8.082574e-06
< Error: 2.892472e-07 7.870879e-06
> Error: 2.892472e-07 7.870880e-06
MPI processes: 1
MKL_NUM_THREADS:2
OMP_NUM_THREADS:2
command: ../src/molds < c2h6_mndo_davidsonCIS_singlet_force.in > temp.dat
command: diff c2h6_mndo_davidsonCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
< Error: 2.668212e-07 7.260631e-06
> Error: 2.668212e-07 7.260632e-06
< Error: 2.198960e-07 5.983723e-06
> Error: 2.198960e-07 5.983724e-06
< Error: 2.970267e-07 8.082573e-06
> Error: 2.970267e-07 8.082574e-06
< Error: 2.892472e-07 7.870879e-06
> Error: 2.892472e-07 7.870880e-06
MPI processes: 2
MKL_NUM_THREADS:4
OMP_NUM_THREADS:2
command: mpirun -np 2 ../src/molds c2h6_mndo_davidsonCIS_singlet_force.in > temp.dat
command: diff c2h6_mndo_davidsonCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
< Error: 2.668212e-07 7.260631e-06
> Error: 2.668212e-07 7.260632e-06
< Error: 2.198960e-07 5.983723e-06
> Error: 2.198960e-07 5.983724e-06
< Error: 2.970267e-07 8.082573e-06
> Error: 2.970267e-07 8.082574e-06
< Error: 2.892472e-07 7.870879e-06
> Error: 2.892472e-07 7.870880e-06
-------------------------------------------
---------- Test of AM1/HF ------------
-------------------------------------------
>>> CH4 <<<
MPI processes: 1
MKL_NUM_THREADS:1
OMP_NUM_THREADS:1
command: ../src/molds < ch4_am1.in > temp.dat
command: diff ch4_am1.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 1
MKL_NUM_THREADS:2
OMP_NUM_THREADS:2
command: ../src/molds < ch4_am1.in > temp.dat
command: diff ch4_am1.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 2
MKL_NUM_THREADS:4
OMP_NUM_THREADS:2
command: mpirun -np 2 ../src/molds ch4_am1.in > temp.dat
command: diff ch4_am1.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
>>> C2H6 <<<
MPI processes: 1
MKL_NUM_THREADS:1
OMP_NUM_THREADS:1
command: ../src/molds < c2h6_am1.in > temp.dat
command: diff c2h6_am1.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 1
MKL_NUM_THREADS:2
OMP_NUM_THREADS:2
command: ../src/molds < c2h6_am1.in > temp.dat
command: diff c2h6_am1.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 2
MKL_NUM_THREADS:4
OMP_NUM_THREADS:2
command: mpirun -np 2 ../src/molds c2h6_am1.in > temp.dat
command: diff c2h6_am1.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
---------------------------------------------------
---------- Test of AM1/CIS-singlet ---------
---------- Without Davidson for the CIS ---------
---------------------------------------------------
>>> CH4 <<<
MPI processes: 1
MKL_NUM_THREADS:1
OMP_NUM_THREADS:1
command: ../src/molds < ch4_am1_directCIS_singlet.in > temp.dat
command: diff ch4_am1_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 1
MKL_NUM_THREADS:2
OMP_NUM_THREADS:2
command: ../src/molds < ch4_am1_directCIS_singlet.in > temp.dat
command: diff ch4_am1_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 2
MKL_NUM_THREADS:4
OMP_NUM_THREADS:2
command: mpirun -np 2 ../src/molds ch4_am1_directCIS_singlet.in > temp.dat
command: diff ch4_am1_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
>>> C2H6 <<<
MPI processes: 1
MKL_NUM_THREADS:1
OMP_NUM_THREADS:1
command: ../src/molds < c2h6_am1_directCIS_singlet.in > temp.dat
command: diff c2h6_am1_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
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 ^[\<\>]
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 ^[\<\>]
---------------------------------------------------
---------- Test of AM1/CIS-singlet ---------
---------- With Davidson for the CIS ---------
---------------------------------------------------
>>> CH4 <<<
MPI processes: 1
MKL_NUM_THREADS:1
OMP_NUM_THREADS:1
command: ../src/molds < ch4_am1_davidsonCIS_singlet.in > temp.dat
command: diff ch4_am1_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 1
MKL_NUM_THREADS:2
OMP_NUM_THREADS:2
command: ../src/molds < ch4_am1_davidsonCIS_singlet.in > temp.dat
command: diff ch4_am1_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 2
MKL_NUM_THREADS:4
OMP_NUM_THREADS:2
command: mpirun -np 2 ../src/molds ch4_am1_davidsonCIS_singlet.in > temp.dat
command: diff ch4_am1_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
>>> C2H6 <<<
MPI processes: 1
MKL_NUM_THREADS:1
OMP_NUM_THREADS:1
command: ../src/molds < c2h6_am1_davidsonCIS_singlet.in > temp.dat
command: diff c2h6_am1_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 1
MKL_NUM_THREADS:2
OMP_NUM_THREADS:2
command: ../src/molds < c2h6_am1_davidsonCIS_singlet.in > temp.dat
command: diff c2h6_am1_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 2
MKL_NUM_THREADS:4
OMP_NUM_THREADS:2
command: mpirun -np 2 ../src/molds c2h6_am1_davidsonCIS_singlet.in > temp.dat
command: diff c2h6_am1_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
------------------------------------------------
---------- Test of AM1/HF-Force ------------
------------------------------------------------
>>> C2H6 <<<
MPI processes: 1
MKL_NUM_THREADS:1
OMP_NUM_THREADS:1
command: ../src/molds < c2h6_am1_force.in > temp.dat
command: diff c2h6_am1_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
< Error: 3.502461e-10 9.530756e-09
> Error: 3.503171e-10 9.532690e-09
< Error: 1.411196e-09 3.840092e-08
> Error: 1.407150e-09 3.829081e-08
< Error: 3.134435e-09 8.529300e-08
> Error: 3.130520e-09 8.518646e-08
< Error: 5.520974e-09 1.502345e-07
> Error: 5.516902e-09 1.501238e-07
< Error: 8.608080e-09 2.342396e-07
> Error: 8.612318e-09 2.343550e-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: 3.503171e-10 9.532690e-09
< Error: 1.411196e-09 3.840092e-08
> Error: 1.407150e-09 3.829081e-08
< Error: 3.134435e-09 8.529300e-08
> Error: 3.130520e-09 8.518646e-08
< Error: 5.520974e-09 1.502345e-07
> Error: 5.516902e-09 1.501238e-07
< Error: 8.608080e-09 2.342396e-07
> Error: 8.612318e-09 2.343550e-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: 3.503171e-10 9.532690e-09
< Error: 1.411196e-09 3.840092e-08
> Error: 1.407150e-09 3.829081e-08
< Error: 3.134435e-09 8.529300e-08
> Error: 3.130520e-09 8.518646e-08
< Error: 5.520974e-09 1.502345e-07
> Error: 5.516902e-09 1.501238e-07
< Error: 8.608080e-09 2.342396e-07
> Error: 8.612318e-09 2.343550e-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 ^[\<\>]
< Error: 2.983714e-07 8.119164e-06
> Error: 2.983715e-07 8.119167e-06
< Total dipole moment: 11 -3.900869e-02 -5.422243e-02 -2.541452e-05 6.679634e-02 -9.915021e-02 -1.378197e-01 -6.459729e-05 1.697794e-01
> Total dipole moment: 11 -3.900869e-02 -5.422243e-02 -2.541453e-05 6.679634e-02 -9.915021e-02 -1.378197e-01 -6.459730e-05 1.697794e-01
< Electronic dipole moment: 2 -4.625435e-03 -7.342399e-02 6.681687e-02 9.938295e-02 -1.175669e-02 -1.866252e-01 1.698316e-01 2.526063e-01
> Electronic dipole moment: 2 -4.625435e-03 -7.342399e-02 6.681687e-02 9.938295e-02 -1.175668e-02 -1.866252e-01 1.698316e-01 2.526063e-01
< Electronic dipole moment: 18 -2.110262e-02 -6.907494e-02 -1.159345e-01 1.365924e-01 -5.363753e-02 -1.755710e-01 -2.946763e-01 3.471834e-01
> Electronic dipole moment: 18 -2.110263e-02 -6.907494e-02 -1.159345e-01 1.365924e-01 -5.363753e-02 -1.755710e-01 -2.946763e-01 3.471834e-01
< Error: 2.946238e-07 8.017187e-06
> Error: 2.946197e-07 8.017075e-06
< Total dipole moment: 11 -3.894514e-02 -5.418335e-02 -1.204092e-06 6.672750e-02 -9.898869e-02 -1.377204e-01 -3.060497e-06 1.696044e-01
> Total dipole moment: 11 -3.894514e-02 -5.418335e-02 -1.204087e-06 6.672750e-02 -9.898869e-02 -1.377204e-01 -3.060486e-06 1.696044e-01
< Electronic dipole moment: 8 7.464424e-04 -3.185396e-02 2.409892e-02 3.994984e-02 1.897268e-03 -8.096470e-02 6.125335e-02 1.015424e-01
> Electronic dipole moment: 8 7.464425e-04 -3.185396e-02 2.409892e-02 3.994984e-02 1.897268e-03 -8.096470e-02 6.125335e-02 1.015424e-01
< Electronic dipole moment: 39 6.082889e-03 -7.311324e-02 -1.289258e-01 1.483388e-01 1.546117e-02 -1.858354e-01 -3.276968e-01 3.770398e-01
> Electronic dipole moment: 39 6.082890e-03 -7.311324e-02 -1.289258e-01 1.483388e-01 1.546117e-02 -1.858354e-01 -3.276968e-01 3.770398e-01
< Error: 2.292038e-07 6.237002e-06
> Error: 2.292079e-07 6.237115e-06
< Error: 3.309167e-07 9.004774e-06
> Error: 3.309168e-07 9.004777e-06
< Total dipole moment: 12 1.668113e-03 -2.884029e-02 -2.594543e-02 3.882925e-02 4.239922e-03 -7.330473e-02 -6.594671e-02 9.869412e-02
> Total dipole moment: 12 1.668114e-03 -2.884029e-02 -2.594543e-02 3.882925e-02 4.239922e-03 -7.330473e-02 -6.594671e-02 9.869412e-02
< Total dipole moment: 35 2.200351e-04 1.941082e-02 -1.339465e-02 2.358485e-02 5.592735e-04 4.933740e-02 -3.404581e-02 5.994672e-02
> Total dipole moment: 35 2.200351e-04 1.941082e-02 -1.339465e-02 2.358485e-02 5.592736e-04 4.933740e-02 -3.404581e-02 5.994672e-02
< Total dipole moment: 40 4.528449e-02 -1.231365e-02 3.753600e-02 6.009378e-02 1.151017e-01 -3.129819e-02 9.540701e-02 1.527432e-01
> Total dipole moment: 40 4.528449e-02 -1.231365e-02 3.753600e-02 6.009378e-02 1.151017e-01 -3.129820e-02 9.540701e-02 1.527432e-01
< Electronic dipole moment: 39 5.755827e-03 -7.312945e-02 -1.290452e-01 1.484376e-01 1.462985e-02 -1.858766e-01 -3.280003e-01 3.772908e-01
> Electronic dipole moment: 39 5.755827e-03 -7.312945e-02 -1.290452e-01 1.484376e-01 1.462986e-02 -1.858766e-01 -3.280003e-01 3.772908e-01
< Error: 3.183561e-07 8.662979e-06
> Error: 3.183604e-07 8.663096e-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 ^[\<\>]
< Error: 2.983714e-07 8.119164e-06
> Error: 2.983715e-07 8.119167e-06
< Total dipole moment: 11 -3.900869e-02 -5.422243e-02 -2.541452e-05 6.679634e-02 -9.915021e-02 -1.378197e-01 -6.459729e-05 1.697794e-01
> Total dipole moment: 11 -3.900869e-02 -5.422243e-02 -2.541453e-05 6.679634e-02 -9.915021e-02 -1.378197e-01 -6.459730e-05 1.697794e-01
< Electronic dipole moment: 2 -4.625435e-03 -7.342399e-02 6.681687e-02 9.938295e-02 -1.175669e-02 -1.866252e-01 1.698316e-01 2.526063e-01
> Electronic dipole moment: 2 -4.625435e-03 -7.342399e-02 6.681687e-02 9.938295e-02 -1.175668e-02 -1.866252e-01 1.698316e-01 2.526063e-01
< Electronic dipole moment: 18 -2.110262e-02 -6.907494e-02 -1.159345e-01 1.365924e-01 -5.363753e-02 -1.755710e-01 -2.946763e-01 3.471834e-01
> Electronic dipole moment: 18 -2.110263e-02 -6.907494e-02 -1.159345e-01 1.365924e-01 -5.363753e-02 -1.755710e-01 -2.946763e-01 3.471834e-01
< Error: 2.946238e-07 8.017187e-06
> Error: 2.946197e-07 8.017075e-06
< Total dipole moment: 11 -3.894514e-02 -5.418335e-02 -1.204092e-06 6.672750e-02 -9.898869e-02 -1.377204e-01 -3.060497e-06 1.696044e-01
> Total dipole moment: 11 -3.894514e-02 -5.418335e-02 -1.204087e-06 6.672750e-02 -9.898869e-02 -1.377204e-01 -3.060486e-06 1.696044e-01
< Electronic dipole moment: 8 7.464424e-04 -3.185396e-02 2.409892e-02 3.994984e-02 1.897268e-03 -8.096470e-02 6.125335e-02 1.015424e-01
> Electronic dipole moment: 8 7.464425e-04 -3.185396e-02 2.409892e-02 3.994984e-02 1.897268e-03 -8.096470e-02 6.125335e-02 1.015424e-01
< Electronic dipole moment: 39 6.082889e-03 -7.311324e-02 -1.289258e-01 1.483388e-01 1.546117e-02 -1.858354e-01 -3.276968e-01 3.770398e-01
> Electronic dipole moment: 39 6.082890e-03 -7.311324e-02 -1.289258e-01 1.483388e-01 1.546117e-02 -1.858354e-01 -3.276968e-01 3.770398e-01
< Error: 2.292038e-07 6.237002e-06
> Error: 2.292079e-07 6.237115e-06
< Error: 3.309167e-07 9.004774e-06
> Error: 3.309168e-07 9.004777e-06
< Total dipole moment: 12 1.668113e-03 -2.884029e-02 -2.594543e-02 3.882925e-02 4.239922e-03 -7.330473e-02 -6.594671e-02 9.869412e-02
> Total dipole moment: 12 1.668114e-03 -2.884029e-02 -2.594543e-02 3.882925e-02 4.239922e-03 -7.330473e-02 -6.594671e-02 9.869412e-02
< Total dipole moment: 35 2.200351e-04 1.941082e-02 -1.339465e-02 2.358485e-02 5.592735e-04 4.933740e-02 -3.404581e-02 5.994672e-02
> Total dipole moment: 35 2.200351e-04 1.941082e-02 -1.339465e-02 2.358485e-02 5.592736e-04 4.933740e-02 -3.404581e-02 5.994672e-02
< Total dipole moment: 40 4.528449e-02 -1.231365e-02 3.753600e-02 6.009378e-02 1.151017e-01 -3.129819e-02 9.540701e-02 1.527432e-01
> Total dipole moment: 40 4.528449e-02 -1.231365e-02 3.753600e-02 6.009378e-02 1.151017e-01 -3.129820e-02 9.540701e-02 1.527432e-01
< Electronic dipole moment: 39 5.755827e-03 -7.312945e-02 -1.290452e-01 1.484376e-01 1.462985e-02 -1.858766e-01 -3.280003e-01 3.772908e-01
> Electronic dipole moment: 39 5.755827e-03 -7.312945e-02 -1.290452e-01 1.484376e-01 1.462986e-02 -1.858766e-01 -3.280003e-01 3.772908e-01
< Error: 3.183561e-07 8.662979e-06
> Error: 3.183604e-07 8.663096e-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 ^[\<\>]
< Error: 2.983714e-07 8.119164e-06
> Error: 2.983715e-07 8.119167e-06
< Total dipole moment: 11 -3.900869e-02 -5.422243e-02 -2.541452e-05 6.679634e-02 -9.915021e-02 -1.378197e-01 -6.459729e-05 1.697794e-01
> Total dipole moment: 11 -3.900869e-02 -5.422243e-02 -2.541453e-05 6.679634e-02 -9.915021e-02 -1.378197e-01 -6.459730e-05 1.697794e-01
< Electronic dipole moment: 2 -4.625435e-03 -7.342399e-02 6.681687e-02 9.938295e-02 -1.175669e-02 -1.866252e-01 1.698316e-01 2.526063e-01
> Electronic dipole moment: 2 -4.625435e-03 -7.342399e-02 6.681687e-02 9.938295e-02 -1.175668e-02 -1.866252e-01 1.698316e-01 2.526063e-01
< Electronic dipole moment: 18 -2.110262e-02 -6.907494e-02 -1.159345e-01 1.365924e-01 -5.363753e-02 -1.755710e-01 -2.946763e-01 3.471834e-01
> Electronic dipole moment: 18 -2.110263e-02 -6.907494e-02 -1.159345e-01 1.365924e-01 -5.363753e-02 -1.755710e-01 -2.946763e-01 3.471834e-01
< Error: 2.946238e-07 8.017187e-06
> Error: 2.946197e-07 8.017075e-06
< Total dipole moment: 11 -3.894514e-02 -5.418335e-02 -1.204092e-06 6.672750e-02 -9.898869e-02 -1.377204e-01 -3.060497e-06 1.696044e-01
> Total dipole moment: 11 -3.894514e-02 -5.418335e-02 -1.204087e-06 6.672750e-02 -9.898869e-02 -1.377204e-01 -3.060486e-06 1.696044e-01
< Electronic dipole moment: 8 7.464424e-04 -3.185396e-02 2.409892e-02 3.994984e-02 1.897268e-03 -8.096470e-02 6.125335e-02 1.015424e-01
> Electronic dipole moment: 8 7.464425e-04 -3.185396e-02 2.409892e-02 3.994984e-02 1.897268e-03 -8.096470e-02 6.125335e-02 1.015424e-01
< Electronic dipole moment: 39 6.082889e-03 -7.311324e-02 -1.289258e-01 1.483388e-01 1.546117e-02 -1.858354e-01 -3.276968e-01 3.770398e-01
> Electronic dipole moment: 39 6.082890e-03 -7.311324e-02 -1.289258e-01 1.483388e-01 1.546117e-02 -1.858354e-01 -3.276968e-01 3.770398e-01
< Error: 2.292038e-07 6.237002e-06
> Error: 2.292079e-07 6.237115e-06
< Error: 3.309167e-07 9.004774e-06
> Error: 3.309168e-07 9.004777e-06
< Total dipole moment: 12 1.668113e-03 -2.884029e-02 -2.594543e-02 3.882925e-02 4.239922e-03 -7.330473e-02 -6.594671e-02 9.869412e-02
> Total dipole moment: 12 1.668114e-03 -2.884029e-02 -2.594543e-02 3.882925e-02 4.239922e-03 -7.330473e-02 -6.594671e-02 9.869412e-02
< Total dipole moment: 35 2.200351e-04 1.941082e-02 -1.339465e-02 2.358485e-02 5.592735e-04 4.933740e-02 -3.404581e-02 5.994672e-02
> Total dipole moment: 35 2.200351e-04 1.941082e-02 -1.339465e-02 2.358485e-02 5.592736e-04 4.933740e-02 -3.404581e-02 5.994672e-02
< Total dipole moment: 40 4.528449e-02 -1.231365e-02 3.753600e-02 6.009378e-02 1.151017e-01 -3.129819e-02 9.540701e-02 1.527432e-01
> Total dipole moment: 40 4.528449e-02 -1.231365e-02 3.753600e-02 6.009378e-02 1.151017e-01 -3.129820e-02 9.540701e-02 1.527432e-01
< Electronic dipole moment: 39 5.755827e-03 -7.312945e-02 -1.290452e-01 1.484376e-01 1.462985e-02 -1.858766e-01 -3.280003e-01 3.772908e-01
> Electronic dipole moment: 39 5.755827e-03 -7.312945e-02 -1.290452e-01 1.484376e-01 1.462986e-02 -1.858766e-01 -3.280003e-01 3.772908e-01
< Error: 3.183561e-07 8.662979e-06
> Error: 3.183604e-07 8.663096e-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: 2.983706e-07 8.119143e-06
< Error: 2.946161e-07 8.016975e-06
> Error: 2.946203e-07 8.017091e-06
< Error: 2.291961e-07 6.236794e-06
> Error: 2.291963e-07 6.236799e-06
< Error: 3.309081e-07 9.004540e-06
> Error: 3.309042e-07 9.004435e-06
< Error: 3.183379e-07 8.662485e-06
> Error: 3.183379e-07 8.662486e-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: 2.983706e-07 8.119143e-06
< Error: 2.946161e-07 8.016975e-06
> Error: 2.946203e-07 8.017091e-06
< Error: 2.291961e-07 6.236794e-06
> Error: 2.291963e-07 6.236799e-06
< Error: 3.309081e-07 9.004540e-06
> Error: 3.309042e-07 9.004435e-06
< Error: 3.183379e-07 8.662485e-06
> Error: 3.183379e-07 8.662486e-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: 2.983706e-07 8.119143e-06
< Error: 2.946161e-07 8.016975e-06
> Error: 2.946203e-07 8.017091e-06
< Error: 2.291961e-07 6.236794e-06
> Error: 2.291963e-07 6.236799e-06
< Error: 3.309081e-07 9.004540e-06
> Error: 3.309042e-07 9.004435e-06
< Error: 3.183379e-07 8.662485e-06
> Error: 3.183379e-07 8.662486e-06
-------------------------------------------
---------- Test of PM3/HF ------------
-------------------------------------------
>>> CH4 <<<
MPI processes: 1
MKL_NUM_THREADS:1
OMP_NUM_THREADS:1
command: ../src/molds < ch4_pm3.in > temp.dat
command: diff ch4_pm3.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 1
MKL_NUM_THREADS:2
OMP_NUM_THREADS:2
command: ../src/molds < ch4_pm3.in > temp.dat
command: diff ch4_pm3.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 2
MKL_NUM_THREADS:4
OMP_NUM_THREADS:2
command: mpirun -np 2 ../src/molds ch4_pm3.in > temp.dat
command: diff ch4_pm3.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
>>> C2H6 <<<
MPI processes: 1
MKL_NUM_THREADS:1
OMP_NUM_THREADS:1
command: ../src/molds < c2h6_pm3.in > temp.dat
command: diff c2h6_pm3.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 1
MKL_NUM_THREADS:2
OMP_NUM_THREADS:2
command: ../src/molds < c2h6_pm3.in > temp.dat
command: diff c2h6_pm3.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 2
MKL_NUM_THREADS:4
OMP_NUM_THREADS:2
command: mpirun -np 2 ../src/molds c2h6_pm3.in > temp.dat
command: diff c2h6_pm3.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
---------------------------------------------------
---------- Test of PM3/CIS-singlet ---------
---------- Without Davidson for the CIS ---------
---------------------------------------------------
>>> CH4 <<<
MPI processes: 1
MKL_NUM_THREADS:1
OMP_NUM_THREADS:1
command: ../src/molds < ch4_pm3_directCIS_singlet.in > temp.dat
command: diff ch4_pm3_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 1
MKL_NUM_THREADS:2
OMP_NUM_THREADS:2
command: ../src/molds < ch4_pm3_directCIS_singlet.in > temp.dat
command: diff ch4_pm3_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 2
MKL_NUM_THREADS:4
OMP_NUM_THREADS:2
command: mpirun -np 2 ../src/molds ch4_pm3_directCIS_singlet.in > temp.dat
command: diff ch4_pm3_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
>>> C2H6 <<<
MPI processes: 1
MKL_NUM_THREADS:1
OMP_NUM_THREADS:1
command: ../src/molds < c2h6_pm3_directCIS_singlet.in > temp.dat
command: diff c2h6_pm3_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 1
MKL_NUM_THREADS:2
OMP_NUM_THREADS:2
command: ../src/molds < c2h6_pm3_directCIS_singlet.in > temp.dat
command: diff c2h6_pm3_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 2
MKL_NUM_THREADS:4
OMP_NUM_THREADS:2
command: mpirun -np 2 ../src/molds c2h6_pm3_directCIS_singlet.in > temp.dat
command: diff c2h6_pm3_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
---------------------------------------------------
---------- Test of PM3/CIS-singlet ---------
---------- With Davidson for the CIS ---------
---------------------------------------------------
>>> CH4 <<<
MPI processes: 1
MKL_NUM_THREADS:1
OMP_NUM_THREADS:1
command: ../src/molds < ch4_pm3_davidsonCIS_singlet.in > temp.dat
command: diff ch4_pm3_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 1
MKL_NUM_THREADS:2
OMP_NUM_THREADS:2
command: ../src/molds < ch4_pm3_davidsonCIS_singlet.in > temp.dat
command: diff ch4_pm3_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 2
MKL_NUM_THREADS:4
OMP_NUM_THREADS:2
command: mpirun -np 2 ../src/molds ch4_pm3_davidsonCIS_singlet.in > temp.dat
command: diff ch4_pm3_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
>>> C2H6 <<<
MPI processes: 1
MKL_NUM_THREADS:1
OMP_NUM_THREADS:1
command: ../src/molds < c2h6_pm3_davidsonCIS_singlet.in > temp.dat
command: diff c2h6_pm3_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 1
MKL_NUM_THREADS:2
OMP_NUM_THREADS:2
command: ../src/molds < c2h6_pm3_davidsonCIS_singlet.in > temp.dat
command: diff c2h6_pm3_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 2
MKL_NUM_THREADS:4
OMP_NUM_THREADS:2
command: mpirun -np 2 ../src/molds c2h6_pm3_davidsonCIS_singlet.in > temp.dat
command: diff c2h6_pm3_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
------------------------------------------------
---------- Test of PM3/HF-Force --------------
------------------------------------------------
>>> C2H6 <<<
MPI processes: 1
MKL_NUM_THREADS:1
OMP_NUM_THREADS:1
command: ../src/molds < c2h6_pm3_force.in > temp.dat
command: diff c2h6_pm3_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
< Error: 2.012719e-10 5.476931e-09
> Error: 2.012008e-10 5.474997e-09
< Error: 8.029879e-10 2.185059e-08
> Error: 8.030270e-10 2.185165e-08
< Error: 1.819158e-09 4.950221e-08
> Error: 1.819091e-09 4.950037e-08
< Error: 3.230431e-09 8.790521e-08
> Error: 3.230410e-09 8.790463e-08
< Error: 5.011284e-09 1.363651e-07
> Error: 5.011270e-09 1.363647e-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: 2.012008e-10 5.474997e-09
< Error: 8.029879e-10 2.185059e-08
> Error: 8.030270e-10 2.185165e-08
< Error: 1.819158e-09 4.950221e-08
> Error: 1.819091e-09 4.950037e-08
< Error: 3.230431e-09 8.790521e-08
> Error: 3.230410e-09 8.790463e-08
< Error: 5.011284e-09 1.363651e-07
> Error: 5.011270e-09 1.363647e-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: 2.012008e-10 5.474997e-09
< Error: 8.029879e-10 2.185059e-08
> Error: 8.030270e-10 2.185165e-08
< Error: 1.819158e-09 4.950221e-08
> Error: 1.819091e-09 4.950037e-08
< Error: 3.230431e-09 8.790521e-08
> Error: 3.230410e-09 8.790463e-08
< Error: 5.011284e-09 1.363651e-07
> Error: 5.011270e-09 1.363647e-07
---------------------------------------------------
---------- Test of PM3/CIS-singlet-force --------
---------- Without Davidson for the CIS --------
---------------------------------------------------
>>> C2H6 <<<
MPI processes: 1
MKL_NUM_THREADS:1
OMP_NUM_THREADS:1
command: ../src/molds < c2h6_pm3_directCIS_singlet_force.in > temp.dat
command: diff c2h6_pm3_directCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
< Error: -1.769107e-07 -4.814023e-06
> Error: -1.769107e-07 -4.814022e-06
< Error: -1.493673e-07 -4.064525e-06
> Error: -1.493673e-07 -4.064524e-06
MPI processes: 1
MKL_NUM_THREADS:2
OMP_NUM_THREADS:2
command: ../src/molds < c2h6_pm3_directCIS_singlet_force.in > temp.dat
command: diff c2h6_pm3_directCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
< Error: -1.769107e-07 -4.814023e-06
> Error: -1.769107e-07 -4.814022e-06
< Error: -1.493673e-07 -4.064525e-06
> Error: -1.493673e-07 -4.064524e-06
MPI processes: 2
MKL_NUM_THREADS:4
OMP_NUM_THREADS:2
command: mpirun -np 2 ../src/molds c2h6_pm3_directCIS_singlet_force.in > temp.dat
command: diff c2h6_pm3_directCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
< Error: -1.769107e-07 -4.814023e-06
> Error: -1.769107e-07 -4.814022e-06
< Error: -1.493673e-07 -4.064525e-06
> Error: -1.493673e-07 -4.064524e-06
---------------------------------------------------
---------- Test of PM3/CIS-singlet-force --------
---------- With Davidson for the CIS --------
---------------------------------------------------
>>> C2H6 <<<
MPI processes: 1
MKL_NUM_THREADS:1
OMP_NUM_THREADS:1
command: ../src/molds < c2h6_pm3_davidsonCIS_singlet_force.in > temp.dat
command: diff c2h6_pm3_davidsonCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
< Error: -1.769128e-07 -4.814080e-06
> Error: -1.769128e-07 -4.814081e-06
< Error: -1.943798e-07 -5.289386e-06
> Error: -1.943799e-07 -5.289388e-06
< Error: -1.493853e-07 -4.065012e-06
> Error: -1.493853e-07 -4.065013e-06
< Error: -1.678035e-07 -4.566203e-06
> Error: -1.678035e-07 -4.566202e-06
< Error: -1.885590e-07 -5.130991e-06
> Error: -1.885590e-07 -5.130993e-06
MPI processes: 1
MKL_NUM_THREADS:2
OMP_NUM_THREADS:2
command: ../src/molds < c2h6_pm3_davidsonCIS_singlet_force.in > temp.dat
command: diff c2h6_pm3_davidsonCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
< Error: -1.769128e-07 -4.814080e-06
> Error: -1.769128e-07 -4.814081e-06
< Error: -1.943798e-07 -5.289386e-06
> Error: -1.943799e-07 -5.289388e-06
< Error: -1.493853e-07 -4.065012e-06
> Error: -1.493853e-07 -4.065013e-06
< Error: -1.678035e-07 -4.566203e-06
> Error: -1.678035e-07 -4.566202e-06
< Error: -1.885590e-07 -5.130991e-06
> Error: -1.885590e-07 -5.130993e-06
MPI processes: 2
MKL_NUM_THREADS:4
OMP_NUM_THREADS:2
command: mpirun -np 2 ../src/molds c2h6_pm3_davidsonCIS_singlet_force.in > temp.dat
command: diff c2h6_pm3_davidsonCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
< Error: -1.769128e-07 -4.814080e-06
> Error: -1.769128e-07 -4.814081e-06
< Error: -1.943798e-07 -5.289386e-06
> Error: -1.943799e-07 -5.289388e-06
< Error: -1.493853e-07 -4.065012e-06
> Error: -1.493853e-07 -4.065013e-06
< Error: -1.678035e-07 -4.566203e-06
> Error: -1.678035e-07 -4.566202e-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: 1.802949e-10 4.906113e-09
< Error: 7.215366e-10 1.963417e-08
> Error: 7.215082e-10 1.963339e-08
< Error: 1.636071e-09 4.452011e-08
> Error: 1.636021e-09 4.451876e-08
< Error: 2.906285e-09 7.908467e-08
> Error: 2.906228e-09 7.908313e-08
< Error: 4.507811e-09 1.226648e-07
> Error: 4.507790e-09 1.226642e-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: 1.802949e-10 4.906113e-09
< Error: 7.215366e-10 1.963417e-08
> Error: 7.215082e-10 1.963339e-08
< Error: 1.636071e-09 4.452011e-08
> Error: 1.636028e-09 4.451895e-08
< Error: 2.906285e-09 7.908467e-08
> Error: 2.906242e-09 7.908351e-08
< Error: 4.507811e-09 1.226648e-07
> Error: 4.507775e-09 1.226638e-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: 1.802949e-10 4.906113e-09
< Error: 7.215366e-10 1.963417e-08
> Error: 7.215082e-10 1.963339e-08
< Error: 1.636071e-09 4.452011e-08
> Error: 1.636021e-09 4.451876e-08
< Error: 2.906285e-09 7.908467e-08
> Error: 2.906228e-09 7.908313e-08
< Error: 4.507811e-09 1.226648e-07
> Error: 4.507790e-09 1.226642e-07
---------------------------------------------------
--------- Test of PM3/PDDG/CIS-singlet-force ----
--------- Without Davidson for the CIS --------
---------------------------------------------------
>>> C2H6 <<<
MPI processes: 1
MKL_NUM_THREADS:1
OMP_NUM_THREADS:1
command: ../src/molds < c2h6_pm3pddg_directCIS_singlet_force.in > temp.dat
command: diff c2h6_pm3pddg_directCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
< Error: -1.381869e-07 -3.760288e-06
> Error: -1.381870e-07 -3.760290e-06
< Error: -1.536693e-07 -4.181588e-06
> Error: -1.536694e-07 -4.181591e-06
< Error: -1.159956e-07 -3.156427e-06
> Error: -1.159957e-07 -3.156430e-06
MPI processes: 1
MKL_NUM_THREADS:2
OMP_NUM_THREADS:2
command: ../src/molds < c2h6_pm3pddg_directCIS_singlet_force.in > temp.dat
command: diff c2h6_pm3pddg_directCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
< Error: -1.381869e-07 -3.760288e-06
> Error: -1.381870e-07 -3.760290e-06
< Error: -1.536693e-07 -4.181588e-06
> Error: -1.536694e-07 -4.181591e-06
< Error: -1.159956e-07 -3.156427e-06
> Error: -1.159957e-07 -3.156430e-06
MPI processes: 2
MKL_NUM_THREADS:4
OMP_NUM_THREADS:2
command: mpirun -np 2 ../src/molds c2h6_pm3pddg_directCIS_singlet_force.in > temp.dat
command: diff c2h6_pm3pddg_directCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
< Error: -1.381869e-07 -3.760288e-06
> Error: -1.381870e-07 -3.760290e-06
< Error: -1.536693e-07 -4.181588e-06
> Error: -1.536694e-07 -4.181591e-06
< Error: -1.159956e-07 -3.156427e-06
> Error: -1.159957e-07 -3.156430e-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: -1.381869e-07 -3.760288e-06
< Error: -1.536696e-07 -4.181595e-06
> Error: -1.536695e-07 -4.181593e-06
< Error: -1.159960e-07 -3.156437e-06
> Error: -1.159960e-07 -3.156436e-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: -1.381869e-07 -3.760288e-06
< Error: -1.536696e-07 -4.181595e-06
> Error: -1.536695e-07 -4.181593e-06
< Error: -1.159960e-07 -3.156437e-06
> Error: -1.159960e-07 -3.156436e-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: -1.381869e-07 -3.760288e-06
< Error: -1.536696e-07 -4.181595e-06
> Error: -1.536695e-07 -4.181593e-06
< Error: -1.159960e-07 -3.156437e-06
> Error: -1.159960e-07 -3.156436e-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: -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 ^[\<\>]
< Energy difference: -9.285132e-07 [a.u.]
> Energy difference: -9.285131e-07 [a.u.]
MPI processes: 2
MKL_NUM_THREADS:4
OMP_NUM_THREADS:2
command: mpirun -np 2 ../src/molds c2h6_pm3pddg_opt_steepest.in > temp.dat
command: diff c2h6_pm3pddg_opt_steepest.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
< Core Dipole moment: -9.550199e-04 -1.913164e-02 3.905131e-04 1.915944e-02 -2.427419e-03 -4.862778e-02 9.925855e-04 4.869844e-02
> Core Dipole moment: -9.550199e-04 -1.913164e-02 3.905131e-04 1.915944e-02 -2.427419e-03 -4.862778e-02 9.925854e-04 4.869844e-02
< Energy difference: -9.285132e-07 [a.u.]
> Energy difference: -9.285131e-07 [a.u.]
------------------------------------------------
---- 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 ^[\<\>]
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 ^[\<\>]
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 ^[\<\>]
------------------------------------------------
------ 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
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
< actual energy change = -1.011309e-06
> actual energy change = -1.011310e-06
< Energy difference: -1.011309e-06 [a.u.]
> Energy difference: -1.011310e-06 [a.u.]
MPI processes: 2
MKL_NUM_THREADS:4
OMP_NUM_THREADS:2
command: mpirun -np 2 ../src/molds c2h6_pm3pddg_opt_bfgs.in > temp.dat
command: diff c2h6_pm3pddg_opt_bfgs.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
> Initial trust radius: 0.300000
> Max size of the optimization step: 0.300000
< actual energy change = -1.011309e-06
> actual energy change = -1.011310e-06
< Energy difference: -1.011309e-06 [a.u.]
> Energy difference: -1.011310e-06 [a.u.]
< actual energy change = -6.340346e-07
> actual energy change = -6.340345e-07
< actual/expected energy change = 1.404018
> actual/expected energy change = 1.404017
< Energy difference: -6.340346e-07 [a.u.]
> Energy difference: -6.340345e-07 [a.u.]
------------------------------------------------
------ Test of PM3/PDDG/GEDIIS ----------------
------------------------------------------------
>>> C2H6 <<<
MPI processes: 1
MKL_NUM_THREADS:1
OMP_NUM_THREADS:1
command: ../src/molds < c2h6_pm3pddg_opt_gediis.in > temp.dat
command: diff c2h6_pm3pddg_opt_gediis.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
< 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 ^[\<\>]
< Total Dipole moment(SCF): -1.016516e-05 1.372784e-02 -1.345887e-03 1.379366e-02 -2.583728e-05 3.489269e-02 -3.420905e-03 3.505999e-02
> Total Dipole moment(SCF): -1.016516e-05 1.372784e-02 -1.345887e-03 1.379366e-02 -2.583727e-05 3.489269e-02 -3.420905e-03 3.505999e-02
< actual/expected energy change = 1.400875
> actual/expected energy change = 1.400874
< actual energy change = -9.018689e-07
> actual energy change = -9.018690e-07
< Energy difference: -9.018689e-07 [a.u.]
> Energy difference: -9.018690e-07 [a.u.]
< 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 5.539036e-10 1.507260e-08
< Error 2.215110e-09 6.027669e-08
> Error 2.215039e-09 6.027476e-08
< Error 4.979285e-09 1.354943e-07
> Error 4.979128e-09 1.354901e-07
< Error 8.839990e-09 2.405503e-07
> Error 8.840026e-09 2.405513e-07
< Error 1.378834e-08 3.752030e-07
> Error 1.378826e-08 3.752006e-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 5.539036e-10 1.507260e-08
< Error 2.215110e-09 6.027669e-08
> Error 2.215039e-09 6.027476e-08
< Error 4.979285e-09 1.354943e-07
> Error 4.979128e-09 1.354901e-07
< Error 8.839990e-09 2.405503e-07
> Error 8.840026e-09 2.405513e-07
< Error 1.378834e-08 3.752030e-07
> Error 1.378826e-08 3.752006e-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 5.539036e-10 1.507260e-08
< Error 2.215110e-09 6.027669e-08
> Error 2.215039e-09 6.027476e-08
< Error 4.979285e-09 1.354943e-07
> Error 4.979128e-09 1.354901e-07
< Error 8.839990e-09 2.405503e-07
> Error 8.840026e-09 2.405513e-07
< Error 1.378834e-08 3.752030e-07
> Error 1.378826e-08 3.752006e-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 1.357137e-11 3.692986e-10
< Error 1.656701e-10 4.508150e-09
> Error 1.656417e-10 4.507377e-09
< Error 3.619363e-10 9.848866e-09
> Error 3.619647e-10 9.849639e-09
< Error 6.995009e-10 1.903454e-08
> Error 6.994867e-10 1.903415e-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 1.357137e-11 3.692986e-10
< Error 1.656701e-10 4.508150e-09
> Error 1.656417e-10 4.507377e-09
< Error 3.619363e-10 9.848866e-09
> Error 3.619647e-10 9.849639e-09
< Error 6.995009e-10 1.903454e-08
> Error 6.994867e-10 1.903415e-08
MPI processes: 2
MKL_NUM_THREADS:4
OMP_NUM_THREADS:2
command: mpirun -np 2 ../src/molds c2h6_pm3pddg_davidsonCIS_singlet_rpmd.in > temp.dat
command: diff c2h6_pm3pddg_davidsonCIS_singlet_rpmd.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
< Error 1.336531e-11 3.636915e-10
> Error 1.357137e-11 3.692986e-10
< Error 1.656701e-10 4.508150e-09
> Error 1.656417e-10 4.507377e-09
< Error 3.619363e-10 9.848866e-09
> Error 3.619647e-10 9.849639e-09
< Error 6.995009e-10 1.903454e-08
> Error 6.994867e-10 1.903415e-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: 7.976322e-10 2.170485e-08
> Error: 7.976535e-10 2.170543e-08
< Error: 1.806463e-09 4.915674e-08
> Error: 1.806640e-09 4.916157e-08
< Error: 3.207925e-09 8.729277e-08
> Error: 3.207896e-09 8.729200e-08
< Error: 4.976553e-09 1.354200e-07
> Error: 4.976563e-09 1.354203e-07
MPI processes: 1
MKL_NUM_THREADS:2
OMP_NUM_THREADS:2
command: ../src/molds < c2h6_pm3_vdw_force.in > temp.dat
command: diff c2h6_pm3_vdw_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
< Error: 7.976322e-10 2.170485e-08
> Error: 7.976535e-10 2.170543e-08
< Error: 1.806463e-09 4.915674e-08
> Error: 1.806640e-09 4.916157e-08
< Error: 3.207925e-09 8.729277e-08
> Error: 3.207896e-09 8.729200e-08
< Error: 4.976553e-09 1.354200e-07
> Error: 4.976563e-09 1.354203e-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: 7.976322e-10 2.170485e-08
> Error: 7.976535e-10 2.170543e-08
< Error: 1.806463e-09 4.915674e-08
> Error: 1.806640e-09 4.916157e-08
< Error: 3.207925e-09 8.729277e-08
> Error: 3.207896e-09 8.729200e-08
< Error: 4.976553e-09 1.354200e-07
> Error: 4.976563e-09 1.354203e-07
---------------------------------------------------
------ Test of vdw correction in PM3/HF-MC ------
---------------------------------------------------
>>> C2H6 <<<
MPI processes: 1
MKL_NUM_THREADS:1
OMP_NUM_THREADS:1
command: ../src/molds < c2h6_pm3_vdw_MC.in > temp.dat
command: diff c2h6_pm3_vdw_MC.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 1
MKL_NUM_THREADS:2
OMP_NUM_THREADS:2
command: ../src/molds < c2h6_pm3_vdw_MC.in > temp.dat
command: diff c2h6_pm3_vdw_MC.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 2
MKL_NUM_THREADS:4
OMP_NUM_THREADS:2
command: mpirun -np 2 ../src/molds c2h6_pm3_vdw_MC.in > temp.dat
command: diff c2h6_pm3_vdw_MC.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
-------------------------------------------
---- Test of PM3/PDDG/HF/FREQUENCIES ---
-------------------------------------------
>>> C2H6 H2O cluster <<<
MPI processes: 1
MKL_NUM_THREADS:1
OMP_NUM_THREADS:1
command: ../src/molds < c2h6-h2o-cluster_pm3pddg_freq.in > temp.dat
command: diff c2h6-h2o-cluster_pm3pddg_freq.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
< Normal mode(mw): 16 5.022861e-03 1.102390e+03 -7.713088e-04 3.248627e-01 -1.875741e-01 2.528061e-04 -3.313865e-01 1.874060e-01 -4.170055e-01 -6.775789e-02 4.265411e-02 9.366652e-04 -5.178697e-02 3.091421e-02 4.166174e-01 -6.794952e-02 3.968568e-02 -4.088095e-01 6.730960e-02 -3.685456e-02 3.257352e-03 6.847591e-02 -3.735743e-02 4.070680e-01 6.706845e-02 -3.577617e-02 -3.529330e-04 -2.939476e-04 4.026484e-04 5.179981e-04 4.160579e-03 -2.429848e-03 6.140996e-04 4.174905e-03 -1.860216e-03
> Normal mode(mw): 16 5.022861e-03 1.102390e+03 -7.713088e-04 3.248627e-01 -1.875741e-01 2.528060e-04 -3.313865e-01 1.874060e-01 -4.170055e-01 -6.775789e-02 4.265411e-02 9.366652e-04 -5.178697e-02 3.091421e-02 4.166174e-01 -6.794952e-02 3.968568e-02 -4.088095e-01 6.730960e-02 -3.685456e-02 3.257352e-03 6.847591e-02 -3.735743e-02 4.070680e-01 6.706845e-02 -3.577617e-02 -3.529330e-04 -2.939476e-04 4.026484e-04 5.179981e-04 4.160579e-03 -2.429848e-03 6.140996e-04 4.174905e-03 -1.860216e-03
MPI processes: 1
MKL_NUM_THREADS:2
OMP_NUM_THREADS:2
command: ../src/molds < c2h6-h2o-cluster_pm3pddg_freq.in > temp.dat
command: diff c2h6-h2o-cluster_pm3pddg_freq.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
< Normal mode(mw): 16 5.022861e-03 1.102390e+03 -7.713088e-04 3.248627e-01 -1.875741e-01 2.528061e-04 -3.313865e-01 1.874060e-01 -4.170055e-01 -6.775789e-02 4.265411e-02 9.366652e-04 -5.178697e-02 3.091421e-02 4.166174e-01 -6.794952e-02 3.968568e-02 -4.088095e-01 6.730960e-02 -3.685456e-02 3.257352e-03 6.847591e-02 -3.735743e-02 4.070680e-01 6.706845e-02 -3.577617e-02 -3.529330e-04 -2.939476e-04 4.026484e-04 5.179981e-04 4.160579e-03 -2.429848e-03 6.140996e-04 4.174905e-03 -1.860216e-03
> Normal mode(mw): 16 5.022861e-03 1.102390e+03 -7.713088e-04 3.248627e-01 -1.875741e-01 2.528060e-04 -3.313865e-01 1.874060e-01 -4.170055e-01 -6.775789e-02 4.265411e-02 9.366652e-04 -5.178697e-02 3.091421e-02 4.166174e-01 -6.794952e-02 3.968568e-02 -4.088095e-01 6.730960e-02 -3.685456e-02 3.257352e-03 6.847591e-02 -3.735743e-02 4.070680e-01 6.706845e-02 -3.577617e-02 -3.529330e-04 -2.939476e-04 4.026484e-04 5.179981e-04 4.160579e-03 -2.429848e-03 6.140996e-04 4.174905e-03 -1.860216e-03
MPI processes: 2
MKL_NUM_THREADS:4
OMP_NUM_THREADS:2
command: mpirun -np 2 ../src/molds c2h6-h2o-cluster_pm3pddg_freq.in > temp.dat
command: diff c2h6-h2o-cluster_pm3pddg_freq.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
< Normal mode(mw): 16 5.022861e-03 1.102390e+03 -7.713088e-04 3.248627e-01 -1.875741e-01 2.528061e-04 -3.313865e-01 1.874060e-01 -4.170055e-01 -6.775789e-02 4.265411e-02 9.366652e-04 -5.178697e-02 3.091421e-02 4.166174e-01 -6.794952e-02 3.968568e-02 -4.088095e-01 6.730960e-02 -3.685456e-02 3.257352e-03 6.847591e-02 -3.735743e-02 4.070680e-01 6.706845e-02 -3.577617e-02 -3.529330e-04 -2.939476e-04 4.026484e-04 5.179981e-04 4.160579e-03 -2.429848e-03 6.140996e-04 4.174905e-03 -1.860216e-03
> Normal mode(mw): 16 5.022861e-03 1.102390e+03 -7.713088e-04 3.248627e-01 -1.875741e-01 2.528060e-04 -3.313865e-01 1.874060e-01 -4.170055e-01 -6.775789e-02 4.265411e-02 9.366652e-04 -5.178697e-02 3.091421e-02 4.166174e-01 -6.794952e-02 3.968568e-02 -4.088095e-01 6.730960e-02 -3.685456e-02 3.257352e-03 6.847591e-02 -3.735743e-02 4.070680e-01 6.706845e-02 -3.577617e-02 -3.529330e-04 -2.939476e-04 4.026484e-04 5.179981e-04 4.160579e-03 -2.429848e-03 6.140996e-04 4.174905e-03 -1.860216e-03
-------------------------------------------
----- Test of PM3-D/HF/FREQUENCIES ----
-------------------------------------------
>>> C2H6 NH3 cluster <<<
MPI processes: 1
MKL_NUM_THREADS:1
OMP_NUM_THREADS:1
command: ../src/molds < c2h6-nh3-cluster_pm3d_freq.in > temp.dat
command: diff c2h6-nh3-cluster_pm3d_freq.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 1
MKL_NUM_THREADS:2
OMP_NUM_THREADS:2
command: ../src/molds < c2h6-nh3-cluster_pm3d_freq.in > temp.dat
command: diff c2h6-nh3-cluster_pm3d_freq.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
MPI processes: 2
MKL_NUM_THREADS:4
OMP_NUM_THREADS:2
command: mpirun -np 2 ../src/molds c2h6-nh3-cluster_pm3d_freq.in > temp.dat
command: diff c2h6-nh3-cluster_pm3d_freq.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
---------------------------------------------------
----------- Test of limitation of Heap ----------
---------------------------------------------------
>>> C2H6 <<<
MPI processes: 1
MKL_NUM_THREADS:1
OMP_NUM_THREADS:1
command: ../src/molds < c2h6_mndo_directCIS_singlet_force_heap_limit.in > temp.dat
command: diff c2h6_mndo_directCIS_singlet_force_heap_limit.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
< ./molds(_ZN10MolDS_base14MolDSException12GetBacktraceEi+0x61) [0x4a3cc1]
< ./molds(_ZN10MolDS_base14MolDSExceptionC1ESs+0xb2) [0x4a2d4a]
< ./molds(_ZNK10MolDS_base13MallocerFreer14CheckLimitHeapEd+0x2e5) [0x4b2dcf]
< ./molds(_ZNK10MolDS_base13MallocerFreer6MallocIdEEvPPT_m+0x58) [0x4b942c]
< ./molds(_ZNK10MolDS_base13MallocerFreer6MallocIdEEvPPPT_mm+0xc1) [0x4b8fdd]
< ./molds(_ZNK10MolDS_base13MallocerFreer6MallocIdEEvPPPPT_mmm+0xda) [0x51822e]
< ./molds(_ZNK10MolDS_base13MallocerFreer6MallocIdEEvPPPPPT_mmmm+0xf3) [0x517ba7]
< ./molds(_ZNK10MolDS_base13MallocerFreer6MallocIdEEvPPPPPPT_mmmmm+0x102) [0x58bba2]
< ./molds(_ZNK10MolDS_base13MallocerFreer6MallocIdEEvPPPPPPPT_mmmmmm+0x10e) [0x58b47a]
< ./molds(_ZN10MolDS_mndo4Mndo11SetMoleculeEPN10MolDS_base8MoleculeE+0xc1) [0x58dba1]
< ./molds(_ZN8MolDS_md2MD4DoMDEv+0x14c) [0x5d2c72]
< ./molds(_ZNK10MolDS_base5MolDS4DoMDEPNS_8MoleculeEPb+0x16e) [0x5f0c8c]
< ./molds(_ZN10MolDS_base5MolDS3RunEiPPc+0x394) [0x5f0094]
< ./molds(main+0x6e2) [0x5f2ff6]
< /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xed) [0x7f234416d76d]
< ./molds() [0x48f4f9]
> ../src/molds(+0xdc8a) [0x4d2c8a]
> ../src/molds(+0xdd86) [0x4d2d86]
> ../src/molds(+0x15e78) [0x4dae78]
> ../src/molds(+0x230b8) [0x4e80b8]
> ../src/molds(+0x4fdce) [0x514dce]
> ../src/molds(+0x50016) [0x515016]
> ../src/molds(+0x91256) [0x556256]
> ../src/molds(+0x91512) [0x556512]
> ../src/molds(+0x90a30) [0x555a30]
> ../src/molds(+0x96554) [0x55b554]
> ../src/molds(+0xa9f24) [0x56ef24]
> ../src/molds(+0xaab66) [0x56fb66]
> ../src/molds(+0xc828) [0x4d1828]
> /lib/arm-linux-gnueabihf/libc.so.6(+0x1f4fa) [0xb601f4fa]
> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x5d) [0xb601f596]
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(+0xdc8a) [0x417c8a]
> ../src/molds(+0xdd86) [0x417d86]
> ../src/molds(+0x15e78) [0x41fe78]
> ../src/molds(+0x230b8) [0x42d0b8]
> ../src/molds(+0x4fdce) [0x459dce]
> ../src/molds(+0x50016) [0x45a016]
> ../src/molds(+0x91256) [0x49b256]
> ../src/molds(+0x91512) [0x49b512]
> ../src/molds(+0x90a30) [0x49aa30]
> ../src/molds(+0x96554) [0x4a0554]
> ../src/molds(+0xa9f24) [0x4b3f24]
> ../src/molds(+0xaab66) [0x4b4b66]
> ../src/molds(+0xc828) [0x416828]
> /lib/arm-linux-gnueabihf/libc.so.6(+0x1f4fa) [0xb604e4fa]
> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x5d) [0xb604e596]
make[1]: Leaving directory '/build/reproducible-path/molds-0.3.1'
create-stamp debian/debhelper-build-stamp
dh_prep
dh_auto_install --destdir=debian/molds/
dh_install
dh_installdocs
dh_installchangelogs
dh_installexamples
dh_lintian
dh_perl
dh_link
dh_strip_nondeterminism
dh_compress
dh_fixperms
dh_missing
dh_dwz -a
dh_strip -a
dh_makeshlibs -a
dh_shlibdeps -a
dpkg-shlibdeps: warning: diversions involved - output may be incorrect
diversion by libc6 from: /lib/ld-linux-armhf.so.3
dpkg-shlibdeps: warning: diversions involved - output may be incorrect
diversion by libc6 to: /lib/ld-linux-armhf.so.3.usr-is-merged
dpkg-shlibdeps: warning: debian/molds/usr/bin/molds contains an unresolvable reference to symbol __aeabi_atexit@CXXABI_ARM_1.3.3: it's probably a plugin
dh_installdeb
dh_gencontrol
dh_md5sums
dh_builddeb
dpkg-deb: building package 'molds-dbgsym' in '../molds-dbgsym_0.3.1-2_armhf.deb'.
dpkg-deb: building package 'molds' in '../molds_0.3.1-2_armhf.deb'.
dpkg-genbuildinfo --build=binary -O../molds_0.3.1-2_armhf.buildinfo
dpkg-genchanges --build=binary -O../molds_0.3.1-2_armhf.changes
dpkg-genchanges: info: binary-only upload (no source code included)
dpkg-source --after-build .
dpkg-buildpackage: info: binary-only upload (no source included)
dpkg-genchanges: info: not including original source code in upload
I: copying local configuration
I: 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/9927 and its subdirectories
I: Current time: Tue Nov 19 14:20:38 -12 2024
I: pbuilder-time-stamp: 1732069238
Wed Nov 20 02:21:03 UTC 2024 I: 1st build successful. Starting 2nd build on remote node virt64b-armhf-rb.debian.net.
Wed Nov 20 02:21:03 UTC 2024 I: Preparing to do remote build '2' on virt64b-armhf-rb.debian.net.
Wed Nov 20 02:33:11 UTC 2024 I: Deleting $TMPDIR on virt64b-armhf-rb.debian.net.
Wed Nov 20 02:33:13 UTC 2024 I: molds_0.3.1-2_armhf.changes:
Format: 1.8
Date: Sat, 09 Nov 2024 17:52:14 +0100
Source: molds
Binary: molds molds-dbgsym
Architecture: armhf
Version: 0.3.1-2
Distribution: unstable
Urgency: medium
Maintainer: Debichem Team <debichem-devel@lists.alioth.debian.org>
Changed-By: Andreas Tille <tille@debian.org>
Description:
molds - Semi-empirical electronic structure and molecular dynamics
Closes: 1075979
Changes:
molds (0.3.1-2) unstable; urgency=medium
.
* Team upload
.
[ Michael Banck ]
* debian/control (Vcs-Browser, Vcs-Svn): Updated.
.
[ Drew Parsons ]
* d/rules: drop excess from LIBSBASE (Closes: #1075979)
.
[ наб ]
* d/rules: cd;make -> $(MAKE) -C
* d/rules: allow failure from make clean
* Makefile seems to need mkdir -p src/obj
* Add hardening
.
[ Andreas Tille ]
* Standards-Version: 4.7.0 (routine-update)
* debhelper-compat 13 (routine-update)
* Remove trailing whitespace in debian/changelog (routine-update)
* Remove trailing whitespace in debian/rules (routine-update)
* Rules-Requires-Root: no (routine-update)
* Drop fields with obsolete URLs.
* Update renamed lintian tag names in lintian overrides.
* watch file standard 4 (routine-update)
* d/rules: Use dh_-tools instead of $(MAKE)
* Add Homepage
* d/watch: At least report new version (even if this is not expected)
* d/copyright: DEP5
Checksums-Sha1:
2a03eb0f8815c851d119af7f75591d4af5b32107 6706524 molds-dbgsym_0.3.1-2_armhf.deb
301ea249a5205a9c8be4c027210fdb10fe7a7098 6974 molds_0.3.1-2_armhf.buildinfo
cae4a5528460369bbb2d959f4a3235a1dcc59f72 356152 molds_0.3.1-2_armhf.deb
Checksums-Sha256:
e393f78ebda83f6165053c27dbe38f8dd21b993d885c4a06844ddf4191658eab 6706524 molds-dbgsym_0.3.1-2_armhf.deb
1f58486416b98d0dea64bb257ac4712c79c632df9b044e580bfe16f74b66e317 6974 molds_0.3.1-2_armhf.buildinfo
c0470f9fd9e3f7aa35a9be1d8f7e0751e61f582c79089a17409a031eab50d5fa 356152 molds_0.3.1-2_armhf.deb
Files:
503a88e6628fb555b1265bedfbd688bf 6706524 debug optional molds-dbgsym_0.3.1-2_armhf.deb
6f6ff05b0dae0cde813300101708a043 6974 science optional molds_0.3.1-2_armhf.buildinfo
723494d97e4125dcb5c707ec7a84c329 356152 science optional molds_0.3.1-2_armhf.deb
Wed Nov 20 02:33:14 UTC 2024 I: diffoscope 283 will be used to compare the two builds:
Running as unit: rb-diffoscope-armhf_17-10533.service
# Profiling output for: /usr/bin/diffoscope --timeout 7200 --html /srv/reproducible-results/rbuild-debian/r-b-build.bavU0MTR/molds_0.3.1-2.diffoscope.html --text /srv/reproducible-results/rbuild-debian/r-b-build.bavU0MTR/molds_0.3.1-2.diffoscope.txt --json /srv/reproducible-results/rbuild-debian/r-b-build.bavU0MTR/molds_0.3.1-2.diffoscope.json --profile=- /srv/reproducible-results/rbuild-debian/r-b-build.bavU0MTR/b1/molds_0.3.1-2_armhf.changes /srv/reproducible-results/rbuild-debian/r-b-build.bavU0MTR/b2/molds_0.3.1-2_armhf.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: 0.414s)
0.414s 2 calls outputs
0.000s 1 call cleanup
## recognizes (total time: 0.079s)
0.079s 12 calls diffoscope.comparators.binary.FilesystemFile
## specialize (total time: 0.000s)
0.000s 1 call specialize
Finished with result: success
Main processes terminated with: code=exited/status=0
Service runtime: 752ms
CPU time consumed: 747ms
Wed Nov 20 02:33:15 UTC 2024 I: diffoscope 283 found no differences in the changes files, and a .buildinfo file also exists.
Wed Nov 20 02:33:15 UTC 2024 I: molds from unstable built successfully and reproducibly on armhf.
Wed Nov 20 02:33:17 UTC 2024 I: Submitting .buildinfo files to external archives:
Wed Nov 20 02:33:17 UTC 2024 I: Submitting 8.0K b1/molds_0.3.1-2_armhf.buildinfo.asc
Wed Nov 20 02:33:17 UTC 2024 I: Submitting 8.0K b2/molds_0.3.1-2_armhf.buildinfo.asc
Wed Nov 20 02:33:18 UTC 2024 I: Done submitting .buildinfo files to http://buildinfo.debian.net/api/submit.
Wed Nov 20 02:33:18 UTC 2024 I: Done submitting .buildinfo files.
Wed Nov 20 02:33:18 UTC 2024 I: Removing signed molds_0.3.1-2_armhf.buildinfo.asc files:
removed './b1/molds_0.3.1-2_armhf.buildinfo.asc'
removed './b2/molds_0.3.1-2_armhf.buildinfo.asc'