Diff of the two buildlogs: -- --- b1/build.log 2025-11-27 17:49:06.587575623 +0000 +++ b2/build.log 2025-11-27 17:50:51.995695683 +0000 @@ -1,6 +1,6 @@ I: pbuilder: network access will be disabled during build -I: Current time: Wed Dec 30 12:07:23 -12 2026 -I: pbuilder-time-stamp: 1798675643 +I: Current time: Fri Nov 28 07:49:10 +14 2025 +I: pbuilder-time-stamp: 1764265750 I: Building the build Environment I: extracting base tarball [/var/cache/pbuilder/forky-reproducible-base.tgz] I: copying local configuration @@ -26,53 +26,85 @@ 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/267288/tmp/hooks/D02_print_environment starting +I: user script /srv/workspace/pbuilder/2457096/tmp/hooks/D01_modify_environment starting +debug: Running on codethink04-arm64. +I: Changing host+domainname to test build reproducibility +I: Adding a custom variable just for the fun of it... +I: Changing /bin/sh to bash +'/bin/sh' -> '/bin/bash' +lrwxrwxrwx 1 root root 9 Nov 27 17:49 /bin/sh -> /bin/bash +I: Setting pbuilder2's login shell to /bin/bash +I: Setting pbuilder2's GECOS to second user,second room,second work-phone,second home-phone,second other +I: user script /srv/workspace/pbuilder/2457096/tmp/hooks/D01_modify_environment finished +I: user script /srv/workspace/pbuilder/2457096/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='arm64' - DEBIAN_FRONTEND='noninteractive' - DEB_BUILD_OPTIONS='buildinfo=+all reproducible=+all parallel=12 ' - DISTRIBUTION='forky' - HOME='/root' - HOST_ARCH='arm64' + BASH=/bin/sh + BASHOPTS=checkwinsize:cmdhist:complete_fullquote:extquote:force_fignore:globasciiranges:globskipdots:hostcomplete:interactive_comments:patsub_replacement:progcomp:promptvars:sourcepath + BASH_ALIASES=() + BASH_ARGC=() + BASH_ARGV=() + BASH_CMDS=() + BASH_LINENO=([0]="12" [1]="0") + BASH_LOADABLES_PATH=/usr/local/lib/bash:/usr/lib/bash:/opt/local/lib/bash:/usr/pkg/lib/bash:/opt/pkg/lib/bash:. + BASH_SOURCE=([0]="/tmp/hooks/D02_print_environment" [1]="/tmp/hooks/D02_print_environment") + BASH_VERSINFO=([0]="5" [1]="3" [2]="3" [3]="1" [4]="release" [5]="aarch64-unknown-linux-gnu") + BASH_VERSION='5.3.3(1)-release' + BUILDDIR=/build/reproducible-path + BUILDUSERGECOS='second user,second room,second work-phone,second home-phone,second other' + BUILDUSERNAME=pbuilder2 + BUILD_ARCH=arm64 + DEBIAN_FRONTEND=noninteractive + DEB_BUILD_OPTIONS='buildinfo=+all reproducible=+all parallel=12 nocheck' + DIRSTACK=() + DISTRIBUTION=forky + EUID=0 + FUNCNAME=([0]="Echo" [1]="main") + GROUPS=() + HOME=/root + HOSTNAME=i-capture-the-hostname + HOSTTYPE=aarch64 + HOST_ARCH=arm64 IFS=' ' - INVOCATION_ID='8e532ea52dc84692879727240b5629e3' - 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='267288' - PS1='# ' - PS2='> ' + INVOCATION_ID=cd764f30f3a8437baf3cd9af9dc29d26 + LANG=C + LANGUAGE=nl_BE:nl + LC_ALL=C + MACHTYPE=aarch64-unknown-linux-gnu + MAIL=/var/mail/root + OPTERR=1 + OPTIND=1 + OSTYPE=linux-gnu + PATH=/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path + PBCURRENTCOMMANDLINEOPERATION=build + PBUILDER_OPERATION=build + PBUILDER_PKGDATADIR=/usr/share/pbuilder + PBUILDER_PKGLIBDIR=/usr/lib/pbuilder + PBUILDER_SYSCONFDIR=/etc + PIPESTATUS=([0]="0") + POSIXLY_CORRECT=y + PPID=2457096 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.WinSRXJM/pbuilderrc_a519 --distribution forky --hookdir /etc/pbuilder/first-build-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/forky-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/r-b-build.WinSRXJM/b1 --logfile b1/build.log molds_0.3.1-2.dsc' - SUDO_GID='109' - SUDO_HOME='/var/lib/jenkins' - SUDO_UID='104' - SUDO_USER='jenkins' - TERM='unknown' - TZ='/usr/share/zoneinfo/Etc/GMT+12' - USER='root' - _='/usr/bin/systemd-run' - http_proxy='http://192.168.101.4:3128' + PWD=/ + SHELL=/bin/bash + SHELLOPTS=braceexpand:errexit:hashall:interactive-comments:posix + SHLVL=3 + SUDO_COMMAND='/usr/bin/timeout -k 24.1h 24h /usr/bin/ionice -c 3 /usr/bin/nice -n 11 /usr/bin/unshare --uts -- /usr/sbin/pbuilder --build --configfile /srv/reproducible-results/rbuild-debian/r-b-build.WinSRXJM/pbuilderrc_IU4L --distribution forky --hookdir /etc/pbuilder/rebuild-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/forky-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/r-b-build.WinSRXJM/b2 --logfile b2/build.log molds_0.3.1-2.dsc' + SUDO_GID=109 + SUDO_HOME=/var/lib/jenkins + SUDO_UID=104 + SUDO_USER=jenkins + TERM=unknown + TZ=/usr/share/zoneinfo/Etc/GMT-14 + UID=0 + USER=root + _='I: set' + http_proxy=http://192.168.101.4:3128 I: uname -a - Linux codethink03-arm64 6.12.57+deb13-cloud-arm64 #1 SMP Debian 6.12.57-1 (2025-11-05) aarch64 GNU/Linux + Linux i-capture-the-hostname 6.12.57+deb13-cloud-arm64 #1 SMP Debian 6.12.57-1 (2025-11-05) aarch64 GNU/Linux I: ls -l /bin - lrwxrwxrwx 1 root root 7 Aug 10 2025 /bin -> usr/bin -I: user script /srv/workspace/pbuilder/267288/tmp/hooks/D02_print_environment finished + lrwxrwxrwx 1 root root 7 Aug 10 12:30 /bin -> usr/bin +I: user script /srv/workspace/pbuilder/2457096/tmp/hooks/D02_print_environment finished -> Attempting to satisfy build-dependencies -> Creating pbuilder-satisfydepends-dummy package Package: pbuilder-satisfydepends-dummy @@ -279,7 +311,7 @@ Get: 147 http://deb.debian.org/debian forky/main arm64 libruby3.3 arm64 3.3.8-2 [6142 kB] Get: 148 http://deb.debian.org/debian forky/main arm64 libruby arm64 1:3.3+b1 [5436 B] Get: 149 http://deb.debian.org/debian forky/main arm64 mpi-default-bin arm64 1.19 [2640 B] -Fetched 125 MB in 1s (90.4 MB/s) +Fetched 125 MB in 0s (260 MB/s) Preconfiguring packages ... Selecting previously unselected package readline-common. (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 19968 files and directories currently installed.) @@ -914,7 +946,11 @@ Building tag database... -> Finished parsing the build-deps 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 +I: user script /srv/workspace/pbuilder/2457096/tmp/hooks/A99_set_merged_usr starting +Not re-configuring usrmerge for forky +I: user script /srv/workspace/pbuilder/2457096/tmp/hooks/A99_set_merged_usr finished +hostname: Name or service not known +I: Running cd /build/reproducible-path/molds-0.3.1/ && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path" HOME="/nonexistent/second-build" dpkg-buildpackage -us -uc -b && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path" HOME="/nonexistent/second-build" dpkg-genchanges -S > ../molds_0.3.1-2_source.changes dpkg-buildpackage: info: source package molds dpkg-buildpackage: info: source version 0.3.1-2 dpkg-buildpackage: info: source distribution unstable @@ -959,11 +995,11 @@ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/EularAngle.o base/EularAngle.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Parameters.o base/Parameters.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Atom.o base/atoms/Atom.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c -In file included from base/MallocerFreer.cpp:36: +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;} | ^~~~~~~~ -In file included from base/Parameters.cpp:39: +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;} | ^~~~~~~~ @@ -975,6 +1011,7 @@ base/MolDSException.cpp:113:24: warning: comparison of integer expressions of different signedness: 'int' and 'const size_t' {aka 'const long unsigned int'} [-Wsign-compare] 113 | for(int i = 0; i < this->backtraceSize; i++){ | ~~^~~~~~~~~~~~~~~~~~~~~ +mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Hatom.o base/atoms/Hatom.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c base/MolDSException.cpp: In instantiation of 'void MolDS_base::MolDSException::serialize(Archive&, unsigned int) [with Archive = boost::archive::text_oarchive]': /usr/include/boost/serialization/access.hpp:116:20: required from 'static void boost::serialization::access::serialize(Archive&, T&, unsigned int) [with Archive = boost::archive::text_oarchive; T = MolDS_base::MolDSException]' 116 | t.serialize(ar, file_version); @@ -1064,7 +1101,6 @@ base/MolDSException.cpp:136:21: warning: comparison of integer expressions of different signedness: 'int' and 'size_t' {aka 'long unsigned int'} [-Wsign-compare] 136 | for(int i = 0; i < this->backtraceSize; i++){ | ~~^~~~~~~~~~~~~~~~~~~~~ -mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Hatom.o base/atoms/Hatom.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c 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. @@ -1081,6 +1117,16 @@ wrappers/../base/MallocerFreer.h:77:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 77 | catch(MolDSException ex){ | ^~ +In file included from base/atoms/Hatom.cpp:35: +base/atoms/../Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] + 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;} + | ^~~~~~~~ +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::size_type' {aka 'long unsigned int'} [-Wsign-compare] + 89 | for(int n = 0; n < str.length(); n++ ){ + | ~~^~~~~~~~~~~~~~ +mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Liatom.o base/atoms/Liatom.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c +mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Catom.o base/atoms/Catom.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c base/atoms/Atom.cpp: In constructor 'MolDS_base_atoms::Atom::Atom(int)': base/atoms/Atom.cpp:53:20: warning: catching polymorphic type 'class std::exception' by value [-Wcatch-value=] 53 | catch(exception ex){ @@ -1089,15 +1135,8 @@ base/atoms/Atom.cpp:181:27: warning: comparison of integer expressions of different signedness: 'std::vector::size_type' {aka 'long unsigned int'} and 'int' [-Wsign-compare] 181 | if(this->valence.size()<=valenceIndex){ | ~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~ -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::size_type' {aka 'long unsigned int'} [-Wsign-compare] - 89 | for(int n = 0; n < str.length(); n++ ){ - | ~~^~~~~~~~~~~~~~ -In file included from base/atoms/Hatom.cpp:35: -base/atoms/../Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] - 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;} - | ^~~~~~~~ -mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Liatom.o base/atoms/Liatom.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c +mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Natom.o base/atoms/Natom.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c +mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Oatom.o base/atoms/Oatom.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c 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){ @@ -1106,7 +1145,6 @@ wrappers/Lapack.cpp:243:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 243 | catch(MolDSException ex){ | ^~ -mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Catom.o base/atoms/Catom.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c In file included from wrappers/Lapack.cpp:31: wrappers/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T***, size_t, size_t) const [with T = double; size_t = long unsigned int]': wrappers/Lapack.cpp:119:51: required from here @@ -1115,8 +1153,6 @@ 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/Natom.o base/atoms/Natom.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c -mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Oatom.o base/atoms/Oatom.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Satom.o base/atoms/Satom.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c 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] @@ -1126,14 +1162,6 @@ base/atoms/../Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;} | ^~~~~~~~ -In file included from base/atoms/Natom.cpp:34: -base/atoms/../Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] - 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;} - | ^~~~~~~~ -In file included from base/atoms/Oatom.cpp:34: -base/atoms/../Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] - 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;} - | ^~~~~~~~ In file included from /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, @@ -1144,24 +1172,28 @@ /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 + using namespace boost::placeholders, or define BOOST_BIND_GLOBAL_PLACEHOLDERS to retain the current behavior.' 36 | BOOST_PRAGMA_MESSAGE( | ^~~~~~~~~~~~~~~~~~~~ -In file included from base/atoms/Satom.cpp:34: -base/atoms/../Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] - 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;} - | ^~~~~~~~ base/atoms/Hatom.cpp: In member function 'virtual void MolDS_base_atoms::Hatom::SetAtomicParameters()': base/atoms/Hatom.cpp:55:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] 55 | for(int i=0; ivalence.size();i++){ | ~^~~~~~~~~~~~~~~~~~~~~ +In file included from base/atoms/Natom.cpp:34: +base/atoms/../Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] + 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;} + | ^~~~~~~~ +In file included from base/atoms/Oatom.cpp:34: +base/atoms/../Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] + 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;} + | ^~~~~~~~ +In file included from base/atoms/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 -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c base/atoms/Liatom.cpp: In member function 'virtual void MolDS_base_atoms::Liatom::SetAtomicParameters()': base/atoms/Liatom.cpp:56:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] 56 | for(int i=0; ivalence.size();i++){ | ~^~~~~~~~~~~~~~~~~~~~~ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/AtomFactory.o base/factories/AtomFactory.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c -base/atoms/Oatom.cpp: In member function 'virtual void MolDS_base_atoms::Oatom::SetAtomicParameters()': -base/atoms/Oatom.cpp:55:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] - 55 | for(int i=0; ivalence.size();i++){ - | ~^~~~~~~~~~~~~~~~~~~~~ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Molecule.o base/Molecule.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c base/atoms/Catom.cpp: In member function 'virtual void MolDS_base_atoms::Catom::SetAtomicParameters()': base/atoms/Catom.cpp:55:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] @@ -1175,28 +1207,28 @@ base/atoms/Natom.cpp:55:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] 55 | for(int i=0; ivalence.size();i++){ | ~^~~~~~~~~~~~~~~~~~~~~ +base/atoms/Oatom.cpp: In member function 'virtual void MolDS_base_atoms::Oatom::SetAtomicParameters()': +base/atoms/Oatom.cpp:55:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] + 55 | for(int i=0; ivalence.size();i++){ + | ~^~~~~~~~~~~~~~~~~~~~~ +mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/InputParser.o base/InputParser.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c base/atoms/Satom.cpp: In member function 'virtual void MolDS_base_atoms::Satom::SetAtomicParameters()': base/atoms/Satom.cpp:63:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] 63 | for(int i=0; ivalence.size();i++){ | ~^~~~~~~~~~~~~~~~~~~~~ -mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/InputParser.o base/InputParser.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/GTOExpansionSTO.o base/GTOExpansionSTO.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c -mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/RealSphericalHarmonicsIndex.o base/RealSphericalHarmonicsIndex.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c -mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/MOLogger.o base/loggers/MOLogger.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c 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/DensityLogger.o base/loggers/DensityLogger.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c +mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/RealSphericalHarmonicsIndex.o base/RealSphericalHarmonicsIndex.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c +mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/MOLogger.o base/loggers/MOLogger.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c 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/DensityLogger.o base/loggers/DensityLogger.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/HoleDensityLogger.o base/loggers/HoleDensityLogger.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c -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/atoms/mm/EnvironmentalPointCharge.cpp: In member function 'virtual void MolDS_base_atoms_mm::EnvironmentalPointCharge::SetAtomicParameters()': base/atoms/mm/EnvironmentalPointCharge.cpp:48:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] 48 | for(int i=0; ivalence.size();i++){ @@ -1206,22 +1238,6 @@ 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;} | ^~~~~~~~ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/ParticleDensityLogger.o base/loggers/ParticleDensityLogger.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c -In file included from base/loggers/HoleDensityLogger.cpp:40: -base/loggers/../Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] - 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;} - | ^~~~~~~~ -mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Cndo2.o cndo/Cndo2.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c -mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Indo.o indo/Indo.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c -mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/ZindoS.o zindo/ZindoS.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c -base/InputParser.cpp: In member function 'void MolDS_base::InputParser::AddInputTermsFromString(std::vector >&, std::string) const': -base/InputParser.cpp:446:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::__cxx11::basic_string::size_type' {aka 'long unsigned int'} [-Wsign-compare] - 446 | for(int i=0; i >::size_type' {aka 'long unsigned int'} [-Wsign-compare] - 1187 | for(int i=0; irequiresVdWSCF = requires;} + | ^~~~~~~~ In file included from base/Molecule.cpp:33: base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T***, size_t, size_t) const [with T = double; size_t = long unsigned int]': base/Molecule.cpp:110:51: required from here @@ -1323,6 +1343,31 @@ base/../mpi/MpiProcess.h:69:31: warning: comparison of integer expressions of different signedness: 'MolDS_mpi::molds_mpi_int' {aka 'long int'} and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] 69 | for(molds_mpi_int i=0; irequiresVdWSCF = requires;} + | ^~~~~~~~ +base/InputParser.cpp: In member function 'void MolDS_base::InputParser::AddInputTermsFromString(std::vector >&, std::string) const': +base/InputParser.cpp:446:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::__cxx11::basic_string::size_type' {aka 'long unsigned int'} [-Wsign-compare] + 446 | for(int i=0; i&, int, T*, MolDS_mpi::molds_mpi_int) const [with T = double; MolDS_mpi::molds_mpi_int = long int]': +base/../mpi/MpiProcess.h:68:32: required from 'void MolDS_mpi::MpiProcess::Broadcast(T*, MolDS_mpi::molds_mpi_int, int) [with T = double; MolDS_mpi::molds_mpi_int = long int]' + 68 | this->SplitMessage2Chunks(chunks, tag, values, num); + | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~ +base/Molecule.cpp:878:54: required from here + 878 | MolDS_mpi::MpiProcess::GetInstance()->Broadcast(tmp, numTransported, root); + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~ +base/../mpi/MpiProcess.h:177:41: warning: narrowing conversion of 'num' from 'MolDS_mpi::molds_mpi_int' {aka 'long int'} to 'int' [-Wnarrowing] + 177 | Chunk chunk = {origianlTag, 0, num}; + | ^~~ +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 >::size_type' {aka 'long unsigned int'} [-Wsign-compare] + 1187 | for(int i=0; i::size_type' {aka 'long unsigned int'} [-Wsign-compare] 1692 | for(int i=0; isize(); i++){ @@ -1347,28 +1392,8 @@ 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/../mpi/MpiProcess.h: In instantiation of 'void MolDS_mpi::MpiProcess::SplitMessage2Chunks(std::vector&, int, T*, MolDS_mpi::molds_mpi_int) const [with T = double; MolDS_mpi::molds_mpi_int = long int]': -base/../mpi/MpiProcess.h:68:32: required from 'void MolDS_mpi::MpiProcess::Broadcast(T*, MolDS_mpi::molds_mpi_int, int) [with T = double; MolDS_mpi::molds_mpi_int = long int]' - 68 | this->SplitMessage2Chunks(chunks, tag, values, num); - | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~ -base/Molecule.cpp:878:54: required from here - 878 | MolDS_mpi::MpiProcess::GetInstance()->Broadcast(tmp, numTransported, root); - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~ -base/../mpi/MpiProcess.h:177:41: warning: narrowing conversion of 'num' from 'MolDS_mpi::molds_mpi_int' {aka 'long int'} to 'int' [-Wnarrowing] - 177 | Chunk chunk = {origianlTag, 0, num}; - | ^~~ -base/loggers/MOLogger.cpp: In member function 'void MolDS_base_loggers::MOLogger::DrawMO(std::vector)': -base/loggers/MOLogger.cpp:96:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] - 96 | for(int i=0; irequiresVdWSCF = requires;} - | ^~~~~~~~ base/loggers/DensityLogger.cpp: In member function 'void MolDS_base_loggers::DensityLogger::DrawDensity(std::vector) const': base/loggers/DensityLogger.cpp:111:21: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] 111 | for(int n=0; nrequiresVdWSCF = requires;} | ^~~~~~~~ In file included from base/loggers/DensityLogger.cpp:36: @@ -1426,10 +1451,6 @@ base/loggers/../MallocerFreer.h:183:22: warning: unused variable 'p2d' [-Wunused-variable] 183 | T *p1d=NULL, **p2d=NULL, ***p3d=NULL,****p4d=NULL; | ^~~ -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;} - | ^~~~~~~~ base/loggers/../MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T****, size_t, size_t, size_t) const [with T = double; size_t = long unsigned int]': base/loggers/../MallocerFreer.h:156:25: required from 'void MolDS_base::MallocerFreer::Malloc(T*****, size_t, size_t, size_t, size_t) const [with T = double; size_t = long unsigned int]' 156 | this->Malloc(&p3d, size1*size2, size3, size4); @@ -1448,6 +1469,10 @@ base/loggers/../MallocerFreer.h:122:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 122 | catch(MolDSException ex){ | ^~ +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;} + | ^~~~~~~~ base/loggers/../MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T***, size_t, size_t) const [with T = double; size_t = long unsigned int]': base/loggers/../MallocerFreer.h:111:25: required from 'void MolDS_base::MallocerFreer::Malloc(T****, size_t, size_t, size_t) const [with T = double; size_t = long unsigned int]' 111 | this->Malloc(&p2d, size1*size2, size3); @@ -1470,11 +1495,23 @@ 77 | catch(MolDSException ex){ | ^~ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Am1D.o am1/Am1D.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c -mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Pm3.o pm3/Pm3.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c -In file included from am1/Am1.cpp:35: -am1/../base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] +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;} + | ^~~~~~~~ +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;} | ^~~~~~~~ +base/loggers/MOLogger.cpp: In member function 'void MolDS_base_loggers::MOLogger::DrawMO(std::vector)': +base/loggers/MOLogger.cpp:96:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] + 96 | for(int i=0; irequiresVdWSCF = requires;} | ^~~~~~~~ -mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Pm3D.o pm3/Pm3D.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c -mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Pm3Pddg.o pm3/Pm3Pddg.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c 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); @@ -1517,230 +1552,141 @@ 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 -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c +mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/ElectronicStructureFactory.o base/factories/ElectronicStructureFactory.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c In file included from /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: + 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 + using namespace boost::placeholders, or define BOOST_BIND_GLOBAL_PLACEHOLDERS to retain the current behavior.' 36 | BOOST_PRAGMA_MESSAGE( | ^~~~~~~~~~~~~~~~~~~~ -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;} - | ^~~~~~~~ -cndo/Cndo2.cpp: In member function 'void MolDS_cndo::Cndo2::CheckEnableAtomType(const MolDS_base::Molecule&) const': -cndo/Cndo2.cpp:333:21: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] - 333 | for(int j=0; jenableAtomTypes.size(); j++){ - | ~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -cndo/Cndo2.cpp: In member function 'virtual double MolDS_cndo::Cndo2::GetDiatomVdWCorrection1stDerivative(int, int, MolDS_base::CartesianType) const': -cndo/Cndo2.cpp:467:11: warning: unused variable 'dampingFactor' [-Wunused-variable] - 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){ - | ^~ -mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/ElectronicStructureFactory.o base/factories/ElectronicStructureFactory.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c -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){ - | ^~ -mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/MD.o md/MD.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c -In file included from cndo/Cndo2.cpp:36: -cndo/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T***, size_t, size_t) const [with T = double; size_t = long unsigned int]': -cndo/Cndo2.cpp:287:48: required from here - 287 | MallocerFreer::GetInstance()->Malloc(&this->fockMatrix, - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~ - 288 | this->molecule->GetTotalNumberAOs(), - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 289 | this->molecule->GetTotalNumberAOs()); - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -cndo/../base/MallocerFreer.h:77:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] - 77 | catch(MolDSException ex){ - | ^~ -cndo/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T****, size_t, size_t, size_t) const [with T = double; size_t = long unsigned int]': -cndo/Cndo2.cpp:300:48: required from here - 300 | MallocerFreer::GetInstance()->Malloc(&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, &asyncCommunicator) ); - | ~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -cndo/../mpi/AsyncCommunicator.h:62:43: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] - 62 | catch(MolDS_base::MolDSException ex){ - | ^~ -cndo/../mpi/AsyncCommunicator.h:32:11: warning: unused variable 'mpiRank' [-Wunused-variable] - 32 | int mpiRank = MolDS_mpi::MpiProcess::GetInstance()->GetRank(); - | ^~~~~~~ -In file included from cndo/Cndo2.cpp:39: -cndo/../mpi/MpiProcess.h: In instantiation of 'void MolDS_mpi::MpiProcess::Broadcast(T*, MolDS_mpi::molds_mpi_int, int) [with T = double; MolDS_mpi::molds_mpi_int = long int]': -cndo/Cndo2.cpp:1522:51: required from here - 1522 | MolDS_mpi::MpiProcess::GetInstance()->Broadcast(buff, num, mpiHeadRank); - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~ -cndo/../mpi/MpiProcess.h:69:31: warning: comparison of integer expressions of different signedness: 'MolDS_mpi::molds_mpi_int' {aka 'long int'} and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] - 69 | for(molds_mpi_int i=0; iSend(mInfo.dest, - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~ - 39 | mInfo.tag, - | ~~~~~~~~~~ - 40 | reinterpret_cast(mInfo.vectorPtr), - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 41 | mInfo.num); - | ~~~~~~~~~~ -cndo/Cndo2.cpp:1446:50: required from here - 1446 | boost::thread communicationThread( boost::bind(&MolDS_mpi::AsyncCommunicator::Run, &asyncCommunicator) ); - | ~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -cndo/../mpi/MpiProcess.h:40:31: warning: comparison of integer expressions of different signedness: 'MolDS_mpi::molds_mpi_int' {aka 'long int'} and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] - 40 | for(molds_mpi_int i=0; iRecv(mInfo.source, - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~ - 45 | mInfo.tag, - | ~~~~~~~~~~ - 46 | reinterpret_cast(mInfo.vectorPtr), - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 47 | mInfo.num); - | ~~~~~~~~~~ -cndo/Cndo2.cpp:1446:50: required from here - 1446 | boost::thread communicationThread( boost::bind(&MolDS_mpi::AsyncCommunicator::Run, &asyncCommunicator) ); - | ~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -cndo/../mpi/MpiProcess.h:54:31: warning: comparison of integer expressions of different signedness: 'MolDS_mpi::molds_mpi_int' {aka 'long int'} and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] - 54 | for(molds_mpi_int i=0; i&, int, T*, MolDS_mpi::molds_mpi_int) const [with T = double; MolDS_mpi::molds_mpi_int = long int]': -cndo/../mpi/MpiProcess.h:68:32: required from 'void MolDS_mpi::MpiProcess::Broadcast(T*, MolDS_mpi::molds_mpi_int, int) [with T = double; MolDS_mpi::molds_mpi_int = long int]' - 68 | this->SplitMessage2Chunks(chunks, tag, values, num); - | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~ -cndo/Cndo2.cpp:1522:51: required from here - 1522 | MolDS_mpi::MpiProcess::GetInstance()->Broadcast(buff, num, mpiHeadRank); - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~ -cndo/../mpi/MpiProcess.h:177:41: warning: narrowing conversion of 'num' from 'MolDS_mpi::molds_mpi_int' {aka 'long int'} to 'int' [-Wnarrowing] - 177 | Chunk chunk = {origianlTag, 0, num}; - | ^~~ 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: + 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 + using namespace boost::placeholders, or define BOOST_BIND_GLOBAL_PLACEHOLDERS to retain the current behavior.' 36 | BOOST_PRAGMA_MESSAGE( | ^~~~~~~~~~~~~~~~~~~~ -cndo/../mpi/MpiProcess.h: In instantiation of 'void MolDS_mpi::MpiProcess::SplitMessage2Chunks(std::vector&, int, T*, MolDS_mpi::molds_mpi_int) const [with T = const double; MolDS_mpi::molds_mpi_int = long int]': -cndo/../mpi/MpiProcess.h:39:32: required from 'void MolDS_mpi::MpiProcess::Send(int, int, const T*, MolDS_mpi::molds_mpi_int) [with T = double; MolDS_mpi::molds_mpi_int = long int]' - 39 | this->SplitMessage2Chunks(chunks, tag, values, num); - | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~ -cndo/../mpi/AsyncCommunicator.h:38:58: required from 'void MolDS_mpi::AsyncCommunicator::Run() [with T = double]' - 38 | MolDS_mpi::MpiProcess::GetInstance()->Send(mInfo.dest, - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~ - 39 | mInfo.tag, - | ~~~~~~~~~~ - 40 | reinterpret_cast(mInfo.vectorPtr), - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 41 | mInfo.num); - | ~~~~~~~~~~ -cndo/Cndo2.cpp:1446:50: required from here - 1446 | boost::thread communicationThread( boost::bind(&MolDS_mpi::AsyncCommunicator::Run, &asyncCommunicator) ); - | ~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -cndo/../mpi/MpiProcess.h:177:41: warning: narrowing conversion of 'num' from 'MolDS_mpi::molds_mpi_int' {aka 'long int'} to 'int' [-Wnarrowing] - 177 | Chunk chunk = {origianlTag, 0, num}; - | ^~~ -mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/MC.o mc/MC.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c 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: + 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 + 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::size_type' {aka 'long unsigned int'} [-Wsign-compare] + 2022 | for(int k=0; k&, const std::vector&) const': +mndo/Mndo.cpp:2090:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] + 2090 | catch(MolDSException ex){ + | ^~ +mndo/Mndo.cpp: In member function 'void MolDS_mndo::Mndo::CalcStaticFirstOrderFocks(double**, const std::vector&, const std::vector&) const': +mndo/Mndo.cpp:2114:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] + 2114 | catch(MolDSException ex){ + | ^~ +mndo/Mndo.cpp: In member function 'void MolDS_mndo::Mndo::CalcStaticFirstOrderFock(double*, const std::vector&, const std::vector&, int, MolDS_base::CartesianType) const': +mndo/Mndo.cpp:2192:27: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] + 2192 | for(int i=0; i::size_type' {aka 'long unsigned int'} [-Wsign-compare] + 2194 | if(i&, const std::vector&) const': +mndo/Mndo.cpp:2393:17: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] + 2393 | if(i::size_type' {aka 'long unsigned int'} [-Wsign-compare] + 2407 | for(int i=0; i::size_type' {aka 'long unsigned int'} [-Wsign-compare] + 2410 | for(int j=0; j::size_type' {aka 'long unsigned int'} [-Wsign-compare] + 2422 | for(int j=0; j&)': +mndo/Mndo.cpp:2757:33: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] + 2757 | for(int n=0; n::size_type' {aka 'long unsigned int'} [-Wsign-compare] + 2770 | for(int n=0; n::size_type' {aka 'long unsigned int'} [-Wsign-compare] + 333 | for(int j=0; jenableAtomTypes.size(); j++){ + | ~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +cndo/Cndo2.cpp: In member function 'virtual double MolDS_cndo::Cndo2::GetDiatomVdWCorrection1stDerivative(int, int, MolDS_base::CartesianType) const': +cndo/Cndo2.cpp:467:11: warning: unused variable 'dampingFactor' [-Wunused-variable] + 467 | double dampingFactor = Parameters::GetInstance()->GetVdWDampingFactorSCF(); + | ^~~~~~~~~~~~~ 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){ | ^~ +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(); + | ^~~~~~~~~~~~~ zindo/ZindoS.cpp:1095:8: warning: unused variable 'numberOcc' [-Wunused-variable] 1095 | int numberOcc = this->molecule->GetTotalNumberValenceElectrons()/2; | ^~~~~~~~~ @@ -1761,6 +1719,17 @@ zindo/ZindoS.cpp:1097:8: warning: unused variable 'numberActiveVir' [-Wunused-variable] 1097 | int numberActiveVir = Parameters::GetInstance()->GetActiveVirCIS(); | ^~~~~~~~~~~~~~~ +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){ + | ^~ +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(); + | ^~~~~~~~~~~ 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){ @@ -1771,13 +1740,24 @@ zindo/ZindoS.cpp:1528:34: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 1528 | catch(MolDSException ex){ | ^~ +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){ + | ^~ zindo/ZindoS.cpp:1568:34: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 1568 | catch(MolDSException ex){ | ^~ +mndo/Mndo.cpp:3693:8: warning: unused variable 'mpiHeadRank' [-Wunused-variable] + 3693 | int mpiHeadRank = MolDS_mpi::MpiProcess::GetInstance()->GetHeadRank(); + | ^~~~~~~~~~~ zindo/ZindoS.cpp: In member function 'void MolDS_zindo::ZindoS::CalcOrbitalElectronPopulationCIS(double****, const double* const*, const MolDS_base::Molecule&, const double* const*, const double* const*) const': zindo/ZindoS.cpp:1652:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] 1652 | for(int k=0; ksize(); k++){ | ~^~~~~~~~~~~~~~~~~~~ +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){ + | ^~ zindo/ZindoS.cpp:1685:31: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 1685 | catch(MolDSException ex){ | ^~ @@ -1785,6 +1765,10 @@ zindo/ZindoS.cpp:1717:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] 1717 | for(int k=0; ksize(); k++){ | ~^~~~~~~~~~~~~~~~~~~ +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){ + | ^~ zindo/ZindoS.cpp:1728:31: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 1728 | catch(MolDSException ex){ | ^~ @@ -1795,49 +1779,53 @@ zindo/ZindoS.cpp:1780:31: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 1780 | catch(MolDSException ex){ | ^~ +mndo/Mndo.cpp: In member function 'void MolDS_mndo::Mndo::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){ + | ^~ +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()); + | ^~~~~~~~~~~~ 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(); | ^~~~~~~~~~~~~~~ -mndo/Mndo.cpp: In member function 'virtual double MolDS_mndo::Mndo::GetMolecularIntegralElement(int, int, int, int, const MolDS_base::Molecule&, const double* const*, const double* const*) const': -mndo/Mndo.cpp:730:37: warning: unused variable 'orbitalSigma' [-Wunused-variable] - 730 | OrbitalType orbitalSigma = atomB.GetValence(sigma-firstAOIndexB); - | ^~~~~~~~~~~~ -mndo/Mndo.cpp: In member function 'virtual void MolDS_mndo::Mndo::CalcCISMatrix(double**) const': -mndo/Mndo.cpp:885:46: warning: unused variable 'orbitalSigma' [-Wunused-variable] - 885 | OrbitalType orbitalSigma = atomB.GetValence(sigma-firstAOIndexB); - | ^~~~~~~~~~~~ zindo/ZindoS.cpp:1794:8: warning: unused variable 'numberActiveVir' [-Wunused-variable] 1794 | int numberActiveVir = Parameters::GetInstance()->GetActiveVirCIS(); | ^~~~~~~~~~~~~~~ +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){ + | ^~ +mndo/Mndo.cpp: In member function 'void MolDS_mndo::Mndo::RotateDiatomicTwoElecsTwoCores2ndDerivativesToSpaceFrame(double******, const double* const* const* const*, const double* const* const* const* const*, const double* const*, const double* const* const*, const double* const* const* const*) const': +mndo/Mndo.cpp:4538:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] + 4538 | catch(MolDSException ex){ + | ^~ zindo/ZindoS.cpp: In member function 'void MolDS_zindo::ZindoS::OutputCISMulliken() const': zindo/ZindoS.cpp:1963:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] 1963 | for(int k=0; ksize(); k++){ | ~^~~~~~~~~~~~~~~~~~~ -mndo/Mndo.cpp:969:31: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] - 969 | catch(MolDSException ex){ - | ^~ zindo/ZindoS.cpp: In member function 'void MolDS_zindo::ZindoS::OutputCISUnpairedPop() const': zindo/ZindoS.cpp:1987:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] 1987 | for(int k=0; ksize(); k++){ | ~^~~~~~~~~~~~~~~~~~~ -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(); - | ^~~~~~~~~~~~~ +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){ + | ^~ zindo/ZindoS.cpp: In member function 'void MolDS_zindo::ZindoS::CalcInteractionMatrix(double**, const double* const*, int) const': zindo/ZindoS.cpp:2120:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 2120 | catch(MolDSException ex){ | ^~ -mndo/Mndo.cpp: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){ - | ^~ +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){ + | ^~ 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){ @@ -1845,70 +1833,30 @@ zindo/ZindoS.cpp:2304:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 2304 | 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::size_type' {aka 'long unsigned int'} [-Wsign-compare] - 2022 | for(int k=0; kGetActiveOccCIS(); | ^~~~~~~~~ zindo/ZindoS.cpp:2134:8: warning: unused variable 'numberVir' [-Wunused-variable] 2134 | int numberVir = Parameters::GetInstance()->GetActiveVirCIS(); | ^~~~~~~~~ +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){ + | ^~ zindo/ZindoS.cpp: In member function 'virtual void MolDS_zindo::ZindoS::CalcCISMatrix(double**) const': zindo/ZindoS.cpp:2402:34: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 2402 | catch(MolDSException ex){ | ^~ -mndo/Mndo.cpp: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&, const std::vector&) 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&, const std::vector&) 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&, const std::vector&, int, MolDS_base::CartesianType) const': -mndo/Mndo.cpp:2192:27: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] - 2192 | for(int i=0; i::size_type' {aka 'long unsigned int'} [-Wsign-compare] - 2194 | if(i&, const std::vector&) const': -mndo/Mndo.cpp:2393:17: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] - 2393 | if(i&)': zindo/ZindoS.cpp:2730:21: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] 2730 | for(int n=0; n::size_type' {aka 'long unsigned int'} [-Wsign-compare] - 2407 | for(int i=0; i::size_type' {aka 'long unsigned int'} [-Wsign-compare] - 2410 | for(int j=0; j::size_type' {aka 'long unsigned int'} [-Wsign-compare] - 2422 | for(int j=0; j&)': zindo/ZindoS.cpp:2814:21: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] 2814 | for(int n=0; n&)': -mndo/Mndo.cpp:2757:33: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] - 2757 | for(int n=0; n::size_type' {aka 'long unsigned int'} [-Wsign-compare] - 2770 | for(int n=0; n&, const std::vector&, int, int) const': zindo/ZindoS.cpp:2893:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] 2893 | for(int i=0; i::size_type' {aka 'long unsigned int'} [-Wsign-compare] 2900 | for(int i=0; i&, const std::vector&) const': zindo/ZindoS.cpp:3050:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] 3050 | for(int i=0; i::size_type' {aka 'long unsigned int'} [-Wsign-compare] 3296 | for(int i=0; iGetHeadRank(); - | ^~~~~~~~~~~ zindo/ZindoS.cpp:3304:31: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 3304 | catch(MolDSException ex){ | ^~ @@ -1998,13 +1917,6 @@ zindo/ZindoS.cpp:3403:34: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 3403 | catch(MolDSException ex){ | ^~ -mndo/Mndo.cpp: In member function 'void MolDS_mndo::Mndo::CalcTwoElecsAtomEpcCores(double******, const MolDS_base::Molecule&) const': -mndo/Mndo.cpp:3742:34: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] - 3742 | catch(MolDSException ex){ - | ^~ -mndo/Mndo.cpp:3693:8: warning: unused variable 'mpiHeadRank' [-Wunused-variable] - 3693 | int mpiHeadRank = MolDS_mpi::MpiProcess::GetInstance()->GetHeadRank(); - | ^~~~~~~~~~~ zindo/ZindoS.cpp: In member function 'virtual void MolDS_zindo::ZindoS::CalcForce(const std::vector&)': zindo/ZindoS.cpp:3753:33: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] 3753 | for(int n=0; n::size_type' {aka 'long unsigned int'} [-Wsign-compare] 3763 | for(int n=0; nrequiresVdWSCF = requires;} + | ^~~~~~~~ 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){ | ^~ -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){ +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){ + | ^~ +In file included from base/factories/ElectronicStructureFactory.cpp:35: +base/factories/../Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] + 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;} + | ^~~~~~~~ +cndo/Cndo2.cpp: In member function '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 zindo/ZindoS.cpp:36: zindo/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Free(T*****, size_t, size_t, size_t, size_t) const [with T = double; size_t = long unsigned int]': zindo/ZindoS.cpp:93:49: required from here @@ -2042,10 +1976,6 @@ zindo/../base/MallocerFreer.h:183:10: warning: unused variable 'p1d' [-Wunused-variable] 183 | T *p1d=NULL, **p2d=NULL, ***p3d=NULL,****p4d=NULL; | ^~~ -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;} - | ^~~~~~~~ zindo/../base/MallocerFreer.h:183:22: warning: unused variable 'p2d' [-Wunused-variable] 183 | T *p1d=NULL, **p2d=NULL, ***p3d=NULL,****p4d=NULL; | ^~~ @@ -2221,16 +2151,6 @@ mndo/../base/MallocerFreer.h:215:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 215 | catch(MolDSException ex){ | ^~ -zindo/../mpi/MpiProcess.h: In instantiation of 'void MolDS_mpi::MpiProcess::SplitMessage2Chunks(std::vector&, int, T*, MolDS_mpi::molds_mpi_int) const [with T = double; MolDS_mpi::molds_mpi_int = long int]': -zindo/../mpi/MpiProcess.h:53:32: required from 'void MolDS_mpi::MpiProcess::Recv(int, int, T*, MolDS_mpi::molds_mpi_int) [with T = double; MolDS_mpi::molds_mpi_int = long int]' - 53 | this->SplitMessage2Chunks(chunks, tag, values, num); - | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~ -zindo/ZindoS.cpp:1267:52: required from here - 1267 | MolDS_mpi::MpiProcess::GetInstance()->Recv(source, tag, &this->electronicTransitionDipoleMoments[k][0][0], numTransported); - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -zindo/../mpi/MpiProcess.h:177:41: warning: narrowing conversion of 'num' from 'MolDS_mpi::molds_mpi_int' {aka 'long int'} to 'int' [-Wnarrowing] - 177 | Chunk chunk = {origianlTag, 0, num}; - | ^~~ mndo/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T********, size_t, size_t, size_t, size_t, size_t, size_t, size_t) const [with T = double; size_t = long unsigned int]': mndo/Mndo.cpp:1093:48: required from here 1093 | MallocerFreer::GetInstance()->Malloc(diatomicTwoElecsTwoCores2ndDerivs, @@ -2252,16 +2172,6 @@ mndo/../base/MallocerFreer.h:312:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 312 | catch(MolDSException ex){ | ^~ -zindo/../mpi/MpiProcess.h: In instantiation of 'void MolDS_mpi::MpiProcess::SplitMessage2Chunks(std::vector&, int, T*, MolDS_mpi::molds_mpi_int) const [with T = const double; MolDS_mpi::molds_mpi_int = long int]': -zindo/../mpi/MpiProcess.h:39:32: required from 'void MolDS_mpi::MpiProcess::Send(int, int, const T*, MolDS_mpi::molds_mpi_int) [with T = double; MolDS_mpi::molds_mpi_int = long int]' - 39 | this->SplitMessage2Chunks(chunks, tag, values, num); - | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~ -zindo/ZindoS.cpp:1276:52: required from here - 1276 | MolDS_mpi::MpiProcess::GetInstance()->Send(dest, tag, &this->electronicTransitionDipoleMoments[k][0][0], numTransported); - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -zindo/../mpi/MpiProcess.h:177:41: warning: narrowing conversion of 'num' from 'MolDS_mpi::molds_mpi_int' {aka 'long int'} to 'int' [-Wnarrowing] - 177 | Chunk chunk = {origianlTag, 0, num}; - | ^~~ mndo/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T****, size_t, size_t, size_t) const [with T = double; size_t = long unsigned int]': mndo/Mndo.cpp:1107:48: required from here 1107 | MallocerFreer::GetInstance()->Malloc(tmpRotMat1stDerivs, @@ -2293,6 +2203,71 @@ mndo/../mpi/AsyncCommunicator.h:32:11: warning: unused variable 'mpiRank' [-Wunused-variable] 32 | int mpiRank = MolDS_mpi::MpiProcess::GetInstance()->GetRank(); | ^~~~~~~ +mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/MC.o mc/MC.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c +In file included from cndo/Cndo2.cpp:36: +cndo/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T***, size_t, size_t) const [with T = double; size_t = long unsigned int]': +cndo/Cndo2.cpp:287:48: required from here + 287 | MallocerFreer::GetInstance()->Malloc(&this->fockMatrix, + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~ + 288 | this->molecule->GetTotalNumberAOs(), + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 289 | this->molecule->GetTotalNumberAOs()); + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +cndo/../base/MallocerFreer.h:77:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] + 77 | catch(MolDSException ex){ + | ^~ +cndo/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T****, size_t, size_t, size_t) const [with T = double; size_t = long unsigned int]': +cndo/Cndo2.cpp:300:48: required from here + 300 | MallocerFreer::GetInstance()->Malloc(&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, &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(); + | ^~~~~~~ +zindo/../mpi/MpiProcess.h: In instantiation of 'void MolDS_mpi::MpiProcess::SplitMessage2Chunks(std::vector&, int, T*, MolDS_mpi::molds_mpi_int) const [with T = double; MolDS_mpi::molds_mpi_int = long int]': +zindo/../mpi/MpiProcess.h:53:32: required from 'void MolDS_mpi::MpiProcess::Recv(int, int, T*, MolDS_mpi::molds_mpi_int) [with T = double; MolDS_mpi::molds_mpi_int = long int]' + 53 | this->SplitMessage2Chunks(chunks, tag, values, num); + | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~ +zindo/ZindoS.cpp:1267:52: required from here + 1267 | MolDS_mpi::MpiProcess::GetInstance()->Recv(source, tag, &this->electronicTransitionDipoleMoments[k][0][0], numTransported); + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +zindo/../mpi/MpiProcess.h:177:41: warning: narrowing conversion of 'num' from 'MolDS_mpi::molds_mpi_int' {aka 'long int'} to 'int' [-Wnarrowing] + 177 | Chunk chunk = {origianlTag, 0, num}; + | ^~~ +In file included from cndo/Cndo2.cpp:39: +cndo/../mpi/MpiProcess.h: In instantiation of 'void MolDS_mpi::MpiProcess::Broadcast(T*, MolDS_mpi::molds_mpi_int, int) [with T = double; MolDS_mpi::molds_mpi_int = long int]': +cndo/Cndo2.cpp:1522:51: required from here + 1522 | MolDS_mpi::MpiProcess::GetInstance()->Broadcast(buff, num, mpiHeadRank); + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~ +cndo/../mpi/MpiProcess.h:69:31: warning: comparison of integer expressions of different signedness: 'MolDS_mpi::molds_mpi_int' {aka 'long int'} and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] + 69 | for(molds_mpi_int i=0; i&, int, T*, MolDS_mpi::molds_mpi_int) const [with T = const double; MolDS_mpi::molds_mpi_int = long int]': +zindo/../mpi/MpiProcess.h:39:32: required from 'void MolDS_mpi::MpiProcess::Send(int, int, const T*, MolDS_mpi::molds_mpi_int) [with T = double; MolDS_mpi::molds_mpi_int = long int]' + 39 | this->SplitMessage2Chunks(chunks, tag, values, num); + | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~ +zindo/ZindoS.cpp:1276:52: required from here + 1276 | MolDS_mpi::MpiProcess::GetInstance()->Send(dest, tag, &this->electronicTransitionDipoleMoments[k][0][0], numTransported); + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +zindo/../mpi/MpiProcess.h:177:41: warning: narrowing conversion of 'num' from 'MolDS_mpi::molds_mpi_int' {aka 'long int'} to 'int' [-Wnarrowing] + 177 | Chunk chunk = {origianlTag, 0, num}; + | ^~~ zindo/../mpi/MpiProcess.h: In instantiation of 'void MolDS_mpi::MpiProcess::AllReduce(const T*, MolDS_mpi::molds_mpi_int, T*, Op) [with T = double; Op = std::plus; MolDS_mpi::molds_mpi_int = long int]': zindo/../mpi/MpiProcess.h:105:25: required from 'void MolDS_mpi::MpiProcess::AllReduce(T*, MolDS_mpi::molds_mpi_int, Op) [with T = double; Op = std::plus; MolDS_mpi::molds_mpi_int = long int]' 105 | this->AllReduce(values, num, tmpValues, op); @@ -2303,11 +2278,6 @@ zindo/../mpi/MpiProcess.h:92:31: warning: comparison of integer expressions of different signedness: 'MolDS_mpi::molds_mpi_int' {aka 'long int'} and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] 92 | for(molds_mpi_int i=0; irequiresVdWSCF = requires;} - | ^~~~~~~~ mndo/../mpi/MpiProcess.h: In instantiation of 'void MolDS_mpi::MpiProcess::SplitMessage2Chunks(std::vector&, int, T*, MolDS_mpi::molds_mpi_int) const [with T = double; MolDS_mpi::molds_mpi_int = long int]': mndo/../mpi/MpiProcess.h:53:32: required from 'void MolDS_mpi::MpiProcess::Recv(int, int, T*, MolDS_mpi::molds_mpi_int) [with T = double; MolDS_mpi::molds_mpi_int = long int]' 53 | this->SplitMessage2Chunks(chunks, tag, values, num); @@ -2338,20 +2308,84 @@ mndo/../mpi/MpiProcess.h:92:31: warning: comparison of integer expressions of different signedness: 'MolDS_mpi::molds_mpi_int' {aka 'long int'} and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] 92 | for(molds_mpi_int i=0; iSend(mInfo.dest, + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~ + 39 | mInfo.tag, + | ~~~~~~~~~~ + 40 | reinterpret_cast(mInfo.vectorPtr), + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 41 | mInfo.num); + | ~~~~~~~~~~ +cndo/Cndo2.cpp:1446:50: required from here + 1446 | boost::thread communicationThread( boost::bind(&MolDS_mpi::AsyncCommunicator::Run, &asyncCommunicator) ); + | ~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +cndo/../mpi/MpiProcess.h:40:31: warning: comparison of integer expressions of different signedness: 'MolDS_mpi::molds_mpi_int' {aka 'long int'} and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] + 40 | for(molds_mpi_int i=0; iRecv(mInfo.source, + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~ + 45 | mInfo.tag, + | ~~~~~~~~~~ + 46 | reinterpret_cast(mInfo.vectorPtr), + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 47 | mInfo.num); + | ~~~~~~~~~~ +cndo/Cndo2.cpp:1446:50: required from here + 1446 | boost::thread communicationThread( boost::bind(&MolDS_mpi::AsyncCommunicator::Run, &asyncCommunicator) ); + | ~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +cndo/../mpi/MpiProcess.h:54:31: warning: comparison of integer expressions of different signedness: 'MolDS_mpi::molds_mpi_int' {aka 'long int'} and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] + 54 | for(molds_mpi_int i=0; i&, int, T*, MolDS_mpi::molds_mpi_int) const [with T = double; MolDS_mpi::molds_mpi_int = long int]': +cndo/../mpi/MpiProcess.h:68:32: required from 'void MolDS_mpi::MpiProcess::Broadcast(T*, MolDS_mpi::molds_mpi_int, int) [with T = double; MolDS_mpi::molds_mpi_int = long int]' + 68 | this->SplitMessage2Chunks(chunks, tag, values, num); + | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~ +cndo/Cndo2.cpp:1522:51: required from here + 1522 | MolDS_mpi::MpiProcess::GetInstance()->Broadcast(buff, num, mpiHeadRank); + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~ +cndo/../mpi/MpiProcess.h:177:41: warning: narrowing conversion of 'num' from 'MolDS_mpi::molds_mpi_int' {aka 'long int'} to 'int' [-Wnarrowing] + 177 | Chunk chunk = {origianlTag, 0, num}; + | ^~~ +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;} + | ^~~~~~~~ +cndo/../mpi/MpiProcess.h: In instantiation of 'void MolDS_mpi::MpiProcess::SplitMessage2Chunks(std::vector&, int, T*, MolDS_mpi::molds_mpi_int) const [with T = const double; MolDS_mpi::molds_mpi_int = long int]': +cndo/../mpi/MpiProcess.h:39:32: required from 'void MolDS_mpi::MpiProcess::Send(int, int, const T*, MolDS_mpi::molds_mpi_int) [with T = double; MolDS_mpi::molds_mpi_int = long int]' + 39 | this->SplitMessage2Chunks(chunks, tag, values, num); + | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~ +cndo/../mpi/AsyncCommunicator.h:38:58: required from 'void MolDS_mpi::AsyncCommunicator::Run() [with T = double]' + 38 | MolDS_mpi::MpiProcess::GetInstance()->Send(mInfo.dest, + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~ + 39 | mInfo.tag, + | ~~~~~~~~~~ + 40 | reinterpret_cast(mInfo.vectorPtr), + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 41 | mInfo.num); + | ~~~~~~~~~~ +cndo/Cndo2.cpp:1446:50: required from here + 1446 | boost::thread communicationThread( boost::bind(&MolDS_mpi::AsyncCommunicator::Run, &asyncCommunicator) ); + | ~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +cndo/../mpi/MpiProcess.h:177:41: warning: narrowing conversion of 'num' from 'MolDS_mpi::molds_mpi_int' {aka 'long int'} to 'int' [-Wnarrowing] + 177 | Chunk chunk = {origianlTag, 0, num}; + | ^~~ +mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/RPMD.o rpmd/RPMD.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c In file included from mc/MC.cpp:38: mc/../base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;} | ^~~~~~~~ -mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/NASCO.o nasco/NASCO.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c +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 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;} | ^~~~~~~~ -mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Optimizer.o optimization/Optimizer.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c 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; @@ -2360,17 +2394,23 @@ md/MD.cpp:244:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] 244 | for(int i=0; ienableTheoryTypes.size();i++){ | ~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/NASCO.o nasco/NASCO.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c +mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Optimizer.o optimization/Optimizer.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/ConjugateGradient.o optimization/ConjugateGradient.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c +mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/SteepestDescent.o optimization/SteepestDescent.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c +In file included from optimization/Optimizer.cpp:39: +optimization/../base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] + 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;} + | ^~~~~~~~ In file included from 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/SteepestDescent.o optimization/SteepestDescent.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c -In file included from optimization/Optimizer.cpp:39: +In file included from optimization/ConjugateGradient.cpp:38: optimization/../base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;} | ^~~~~~~~ -In file included from optimization/ConjugateGradient.cpp:38: +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;} | ^~~~~~~~ @@ -2379,10 +2419,6 @@ rpmd/RPMD.cpp:169:11: warning: unused variable 'kB' [-Wunused-variable] 169 | double kB = Parameters::GetInstance()->GetBoltzmann(); | ^~ -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;} - | ^~~~~~~~ rpmd/RPMD.cpp:171:8: warning: unused variable 'numAtom' [-Wunused-variable] 171 | int numAtom = refferenceMolecule.GetNumberAtoms(); | ^~~~~~~ @@ -2712,2526 +2748,6 @@ 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: -4cfbbfaaa68bc259c1b7ed72b5e356e4 ../src/molds - - ---------------------------------------------------- ------------ Test of principal axes -------------- ---------------------------------------------------- - - >>> F8BT <<< - -MPI processes: 1 -MKL_NUM_THREADS:1 -OMP_NUM_THREADS:1 -command: ../src/molds < FNC1_principal.in > temp.dat -command: diff FNC1_principal.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] - - - ---------------------------------------------------- ------------ Test of rotate ---------------------- ---------------------------------------------------- - - >>> F8BT <<< - -MPI processes: 1 -MKL_NUM_THREADS:1 -OMP_NUM_THREADS:1 -command: ../src/molds < FNC1_rot120.in > temp.dat -command: diff FNC1_rot120.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] - - - ---------------------------------------------------- ------------ Test of translate ------------------- ---------------------------------------------------- - - >>> F8BT <<< - -MPI processes: 1 -MKL_NUM_THREADS:1 -OMP_NUM_THREADS:1 -command: ../src/molds < FNC1_translate.in > temp.dat -command: diff FNC1_translate.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] - - - -------------------------------------------- ----------- Test of CNDO2/HF --------- -------------------------------------------- - - >>> CH4 <<< - -MPI processes: 1 -MKL_NUM_THREADS:1 -OMP_NUM_THREADS:1 -command: ../src/molds < ch4_cndo2.in > temp.dat -command: diff ch4_cndo2.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] - - - -MPI processes: 1 -MKL_NUM_THREADS:2 -OMP_NUM_THREADS:2 -command: ../src/molds < ch4_cndo2.in > temp.dat -command: diff ch4_cndo2.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] - - - -MPI processes: 2 -MKL_NUM_THREADS:4 -OMP_NUM_THREADS:2 -command: mpirun -np 2 ../src/molds ch4_cndo2.in > temp.dat -command: diff ch4_cndo2.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] - - - - >>> C2H6 <<< - -MPI processes: 1 -MKL_NUM_THREADS:1 -OMP_NUM_THREADS:1 -command: ../src/molds < c2h6_cndo2.in > temp.dat -command: diff c2h6_cndo2.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] - - - -MPI processes: 1 -MKL_NUM_THREADS:2 -OMP_NUM_THREADS:2 -command: ../src/molds < c2h6_cndo2.in > temp.dat -command: diff c2h6_cndo2.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] - - - -MPI processes: 2 -MKL_NUM_THREADS:4 -OMP_NUM_THREADS:2 -command: mpirun -np 2 ../src/molds c2h6_cndo2.in > temp.dat -command: diff c2h6_cndo2.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] - - - - >>> H2S <<< - -MPI processes: 1 -MKL_NUM_THREADS:1 -OMP_NUM_THREADS:1 -command: ../src/molds < h2s_cndo2.in > temp.dat -command: diff h2s_cndo2.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] - - - -MPI processes: 1 -MKL_NUM_THREADS:2 -OMP_NUM_THREADS:2 -command: ../src/molds < h2s_cndo2.in > temp.dat -command: diff h2s_cndo2.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] - - - -MPI processes: 2 -MKL_NUM_THREADS:4 -OMP_NUM_THREADS:2 -command: mpirun -np 2 ../src/molds h2s_cndo2.in > temp.dat -command: diff h2s_cndo2.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] - - - -------------------------------------------- ----------- Test of INDO/HF ----------- -------------------------------------------- - - >>> CH4 <<< - -MPI processes: 1 -MKL_NUM_THREADS:1 -OMP_NUM_THREADS:1 -command: ../src/molds < ch4_indo.in > temp.dat -command: diff ch4_indo.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] - - - -MPI processes: 1 -MKL_NUM_THREADS:2 -OMP_NUM_THREADS:2 -command: ../src/molds < ch4_indo.in > temp.dat -command: diff ch4_indo.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] - - - -MPI processes: 2 -MKL_NUM_THREADS:4 -OMP_NUM_THREADS:2 -command: mpirun -np 2 ../src/molds ch4_indo.in > temp.dat -command: diff ch4_indo.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] - - - - >>> C2H6 <<< - -MPI processes: 1 -MKL_NUM_THREADS:1 -OMP_NUM_THREADS:1 -command: ../src/molds < c2h6_indo.in > temp.dat -command: diff c2h6_indo.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] - - - -MPI processes: 1 -MKL_NUM_THREADS:2 -OMP_NUM_THREADS:2 -command: ../src/molds < c2h6_indo.in > temp.dat -command: diff c2h6_indo.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] - - - -MPI processes: 2 -MKL_NUM_THREADS:4 -OMP_NUM_THREADS:2 -command: mpirun -np 2 ../src/molds c2h6_indo.in > temp.dat -command: diff c2h6_indo.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] - - - ---------------------------------------------------- ----------- Test of ZINDO/CIS-singlet --------- ----------- Without Davidson for the CIS --------- ---------------------------------------------------- - - >>> CH4 <<< - -MPI processes: 1 -MKL_NUM_THREADS:1 -OMP_NUM_THREADS:1 -command: ../src/molds < ch4_zindos_directCIS_singlet.in > temp.dat -command: diff ch4_zindos_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] - - - -MPI processes: 1 -MKL_NUM_THREADS:2 -OMP_NUM_THREADS:2 -command: ../src/molds < ch4_zindos_directCIS_singlet.in > temp.dat -command: diff ch4_zindos_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] - - - -MPI processes: 2 -MKL_NUM_THREADS:4 -OMP_NUM_THREADS:2 -command: mpirun -np 2 ../src/molds ch4_zindos_directCIS_singlet.in > temp.dat -command: diff ch4_zindos_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] - - - - >>> C2H6 <<< - -MPI processes: 1 -MKL_NUM_THREADS:1 -OMP_NUM_THREADS:1 -command: ../src/molds < c2h6_zindos_directCIS_singlet.in > temp.dat -command: diff c2h6_zindos_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] - - - -MPI processes: 1 -MKL_NUM_THREADS:2 -OMP_NUM_THREADS:2 -command: ../src/molds < c2h6_zindos_directCIS_singlet.in > temp.dat -command: diff c2h6_zindos_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] - - - -MPI processes: 2 -MKL_NUM_THREADS:4 -OMP_NUM_THREADS:2 -command: mpirun -np 2 ../src/molds c2h6_zindos_directCIS_singlet.in > temp.dat -command: diff c2h6_zindos_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] - - - - >>> H2S <<< - -MPI processes: 1 -MKL_NUM_THREADS:1 -OMP_NUM_THREADS:1 -command: ../src/molds < h2s_zindos_directCIS_singlet.in > temp.dat -command: diff h2s_zindos_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] - - - -MPI processes: 1 -MKL_NUM_THREADS:2 -OMP_NUM_THREADS:2 -command: ../src/molds < h2s_zindos_directCIS_singlet.in > temp.dat -command: diff h2s_zindos_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] - - - -MPI processes: 2 -MKL_NUM_THREADS:4 -OMP_NUM_THREADS:2 -command: mpirun -np 2 ../src/molds h2s_zindos_directCIS_singlet.in > temp.dat -command: diff h2s_zindos_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] - - - - >>> H2O <<< - -MPI processes: 1 -MKL_NUM_THREADS:1 -OMP_NUM_THREADS:1 -command: ../src/molds < h2o_zindos_directCIS_singlet.in > temp.dat -command: diff h2o_zindos_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] - - - -MPI processes: 1 -MKL_NUM_THREADS:2 -OMP_NUM_THREADS:2 -command: ../src/molds < h2o_zindos_directCIS_singlet.in > temp.dat -command: diff h2o_zindos_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] - - - -MPI processes: 2 -MKL_NUM_THREADS:4 -OMP_NUM_THREADS:2 -command: mpirun -np 2 ../src/molds h2o_zindos_directCIS_singlet.in > temp.dat -command: diff h2o_zindos_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] - - - - >>> C4H4S(Thiophene) <<< - -MPI processes: 1 -MKL_NUM_THREADS:1 -OMP_NUM_THREADS:1 -command: ../src/molds < c4h4s_zindos_directCIS_singlet.in > temp.dat -command: diff c4h4s_zindos_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] - - - -MPI processes: 1 -MKL_NUM_THREADS:2 -OMP_NUM_THREADS:2 -command: ../src/molds < c4h4s_zindos_directCIS_singlet.in > temp.dat -command: diff c4h4s_zindos_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] - - - -MPI processes: 2 -MKL_NUM_THREADS:4 -OMP_NUM_THREADS:2 -command: mpirun -np 2 ../src/molds c4h4s_zindos_directCIS_singlet.in > temp.dat -command: diff c4h4s_zindos_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] - - - ------------------------------------------------- ----------- Test of ZINDO/CIS-singlet --------- ----------- With Davidson for the CIS --------- ------------------------------------------------- - - >>> CH4 <<< - -MPI processes: 1 -MKL_NUM_THREADS:1 -OMP_NUM_THREADS:1 -command: ../src/molds < ch4_zindos_davidsonCIS_singlet.in > temp.dat -command: diff ch4_zindos_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] - - - -MPI processes: 1 -MKL_NUM_THREADS:2 -OMP_NUM_THREADS:2 -command: ../src/molds < ch4_zindos_davidsonCIS_singlet.in > temp.dat -command: diff ch4_zindos_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] - - - -MPI processes: 2 -MKL_NUM_THREADS:4 -OMP_NUM_THREADS:2 -command: mpirun -np 2 ../src/molds ch4_zindos_davidsonCIS_singlet.in > temp.dat -command: diff ch4_zindos_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] - - - - >>> C2H6 <<< - -MPI processes: 1 -MKL_NUM_THREADS:1 -OMP_NUM_THREADS:1 -command: ../src/molds < c2h6_zindos_davidsonCIS_singlet.in > temp.dat -command: diff c2h6_zindos_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] - - - -MPI processes: 1 -MKL_NUM_THREADS:2 -OMP_NUM_THREADS:2 -command: ../src/molds < c2h6_zindos_davidsonCIS_singlet.in > temp.dat -command: diff c2h6_zindos_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] - - - -MPI processes: 2 -MKL_NUM_THREADS:4 -OMP_NUM_THREADS:2 -command: mpirun -np 2 ../src/molds c2h6_zindos_davidsonCIS_singlet.in > temp.dat -command: diff c2h6_zindos_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] - - - - >>> H2S <<< - -MPI processes: 1 -MKL_NUM_THREADS:1 -OMP_NUM_THREADS:1 -command: ../src/molds < h2s_zindos_davidsonCIS_singlet.in > temp.dat -command: diff h2s_zindos_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] - - - -MPI processes: 1 -MKL_NUM_THREADS:2 -OMP_NUM_THREADS:2 -command: ../src/molds < h2s_zindos_davidsonCIS_singlet.in > temp.dat -command: diff h2s_zindos_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] - - - -MPI processes: 2 -MKL_NUM_THREADS:4 -OMP_NUM_THREADS:2 -command: mpirun -np 2 ../src/molds h2s_zindos_davidsonCIS_singlet.in > temp.dat -command: diff h2s_zindos_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] - - - ------------------------------------------------- ----------- Test of ZINDO/HF-Force ------------ ------------------------------------------------- - - >>> C2H6 <<< - -MPI processes: 1 -MKL_NUM_THREADS:1 -OMP_NUM_THREADS:1 -command: ../src/molds < c2h6_zindos_force.in > temp.dat -command: diff c2h6_zindos_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] - - - -MPI processes: 1 -MKL_NUM_THREADS:2 -OMP_NUM_THREADS:2 -command: ../src/molds < c2h6_zindos_force.in > temp.dat -command: diff c2h6_zindos_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] - - - -MPI processes: 2 -MKL_NUM_THREADS:4 -OMP_NUM_THREADS:2 -command: mpirun -np 2 ../src/molds c2h6_zindos_force.in > temp.dat -command: diff c2h6_zindos_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] - - - ---------------------------------------------------- ----------- Test of ZINDO/CIS-singlet-force -------- ----------- Without Davidson for the CIS -------- ---------------------------------------------------- - - >>> C2H6 <<< - -MPI processes: 1 -MKL_NUM_THREADS:1 -OMP_NUM_THREADS:1 -command: ../src/molds < c2h6_zindos_directCIS_singlet_force.in > temp.dat -command: diff c2h6_zindos_directCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] - - - -MPI processes: 1 -MKL_NUM_THREADS:2 -OMP_NUM_THREADS:2 -command: ../src/molds < c2h6_zindos_directCIS_singlet_force.in > temp.dat -command: diff c2h6_zindos_directCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] - - - -MPI processes: 2 -MKL_NUM_THREADS:4 -OMP_NUM_THREADS:2 -command: mpirun -np 2 ../src/molds c2h6_zindos_directCIS_singlet_force.in > temp.dat -command: diff c2h6_zindos_directCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] - - - -------------------------------------------- ----------- Test of MNDO/HF ---------- -------------------------------------------- - - >>> CH4 <<< - -MPI processes: 1 -MKL_NUM_THREADS:1 -OMP_NUM_THREADS:1 -command: ../src/molds < ch4_mndo.in > temp.dat -command: diff ch4_mndo.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] - - - -MPI processes: 1 -MKL_NUM_THREADS:2 -OMP_NUM_THREADS:2 -command: ../src/molds < ch4_mndo.in > temp.dat -command: diff ch4_mndo.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] - - - -MPI processes: 2 -MKL_NUM_THREADS:4 -OMP_NUM_THREADS:2 -command: mpirun -np 2 ../src/molds ch4_mndo.in > temp.dat -command: diff ch4_mndo.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] - - - - >>> C2H6 <<< - -MPI processes: 1 -MKL_NUM_THREADS:1 -OMP_NUM_THREADS:1 -command: ../src/molds < c2h6_mndo.in > temp.dat -command: diff c2h6_mndo.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] - - - -MPI processes: 1 -MKL_NUM_THREADS:2 -OMP_NUM_THREADS:2 -command: ../src/molds < c2h6_mndo.in > temp.dat -command: diff c2h6_mndo.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] - - - -MPI processes: 2 -MKL_NUM_THREADS:4 -OMP_NUM_THREADS:2 -command: mpirun -np 2 ../src/molds c2h6_mndo.in > temp.dat -command: diff c2h6_mndo.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] - - - ---------------------------------------------------- ----------- Test of MNDO/CIS-singlet --------- ----------- Without Davidson for the CIS --------- ---------------------------------------------------- - - >>> CH4 <<< - -MPI processes: 1 -MKL_NUM_THREADS:1 -OMP_NUM_THREADS:1 -command: ../src/molds < ch4_mndo_directCIS_singlet.in > temp.dat -command: diff ch4_mndo_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] - - - -MPI processes: 1 -MKL_NUM_THREADS:2 -OMP_NUM_THREADS:2 -command: ../src/molds < ch4_mndo_directCIS_singlet.in > temp.dat -command: diff ch4_mndo_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] - - - -MPI processes: 2 -MKL_NUM_THREADS:4 -OMP_NUM_THREADS:2 -command: mpirun -np 2 ../src/molds ch4_mndo_directCIS_singlet.in > temp.dat -command: diff ch4_mndo_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] - - - - >>> C2H6 <<< - -MPI processes: 1 -MKL_NUM_THREADS:1 -OMP_NUM_THREADS:1 -command: ../src/molds < c2h6_mndo_directCIS_singlet.in > temp.dat -command: diff c2h6_mndo_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] - - - -MPI processes: 1 -MKL_NUM_THREADS:2 -OMP_NUM_THREADS:2 -command: ../src/molds < c2h6_mndo_directCIS_singlet.in > temp.dat -command: diff c2h6_mndo_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] - - - -MPI processes: 2 -MKL_NUM_THREADS:4 -OMP_NUM_THREADS:2 -command: mpirun -np 2 ../src/molds c2h6_mndo_directCIS_singlet.in > temp.dat -command: diff c2h6_mndo_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] - - - ---------------------------------------------------- ----------- Test of MNDO/CIS-singlet --------- ----------- With Davidson for the CIS --------- ---------------------------------------------------- - - >>> CH4 <<< - -MPI processes: 1 -MKL_NUM_THREADS:1 -OMP_NUM_THREADS:1 -command: ../src/molds < ch4_mndo_davidsonCIS_singlet.in > temp.dat -command: diff ch4_mndo_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] - - - -MPI processes: 1 -MKL_NUM_THREADS:2 -OMP_NUM_THREADS:2 -command: ../src/molds < ch4_mndo_davidsonCIS_singlet.in > temp.dat -command: diff ch4_mndo_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] - - - -MPI processes: 2 -MKL_NUM_THREADS:4 -OMP_NUM_THREADS:2 -command: mpirun -np 2 ../src/molds ch4_mndo_davidsonCIS_singlet.in > temp.dat -command: diff ch4_mndo_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] - - - - >>> C2H6 <<< - -MPI processes: 1 -MKL_NUM_THREADS:1 -OMP_NUM_THREADS:1 -command: ../src/molds < c2h6_mndo_davidsonCIS_singlet.in > temp.dat -command: diff c2h6_mndo_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] - - - -MPI processes: 1 -MKL_NUM_THREADS:2 -OMP_NUM_THREADS:2 -command: ../src/molds < c2h6_mndo_davidsonCIS_singlet.in > temp.dat -command: diff c2h6_mndo_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] - - - -MPI processes: 2 -MKL_NUM_THREADS:4 -OMP_NUM_THREADS:2 -command: mpirun -np 2 ../src/molds c2h6_mndo_davidsonCIS_singlet.in > temp.dat -command: diff c2h6_mndo_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] - - - ------------------------------------------------- ----------- Test of MNDO/HF-Force ------------ ------------------------------------------------- - - >>> C2H6 <<< - -MPI processes: 1 -MKL_NUM_THREADS:1 -OMP_NUM_THREADS:1 -command: ../src/molds < c2h6_mndo_force.in > temp.dat -command: diff c2h6_mndo_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] -< Error: 3.074803e-10 8.367031e-09 -> Error: 3.074732e-10 8.366837e-09 -< Error: 1.227439e-09 3.340060e-08 -> Error: 1.227432e-09 3.340040e-08 -< Error: 2.730806e-09 7.430960e-08 -> Error: 2.730799e-09 7.430941e-08 -< Error: 4.810836e-09 1.309106e-07 -> Error: 4.810854e-09 1.309110e-07 -< Error: 7.500400e-09 2.040979e-07 -> Error: 7.500372e-09 2.040971e-07 - - - -MPI processes: 1 -MKL_NUM_THREADS:2 -OMP_NUM_THREADS:2 -command: ../src/molds < c2h6_mndo_force.in > temp.dat -command: diff c2h6_mndo_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] -< Error: 3.074803e-10 8.367031e-09 -> Error: 3.074732e-10 8.366837e-09 -< Error: 1.227439e-09 3.340060e-08 -> Error: 1.227432e-09 3.340040e-08 -< Error: 2.730806e-09 7.430960e-08 -> Error: 2.730799e-09 7.430941e-08 -< Error: 4.810836e-09 1.309106e-07 -> Error: 4.810854e-09 1.309110e-07 -< Error: 7.500400e-09 2.040979e-07 -> Error: 7.500372e-09 2.040971e-07 - - - -MPI processes: 2 -MKL_NUM_THREADS:4 -OMP_NUM_THREADS:2 -command: mpirun -np 2 ../src/molds c2h6_mndo_force.in > temp.dat -command: diff c2h6_mndo_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] -< Error: 3.074803e-10 8.367031e-09 -> Error: 3.074732e-10 8.366837e-09 -< Error: 1.227439e-09 3.340060e-08 -> Error: 1.227432e-09 3.340040e-08 -< Error: 2.730806e-09 7.430960e-08 -> Error: 2.730799e-09 7.430941e-08 -< Error: 4.810836e-09 1.309106e-07 -> Error: 4.810854e-09 1.309110e-07 -< Error: 7.500400e-09 2.040979e-07 -> Error: 7.500379e-09 2.040973e-07 - - - ---------------------------------------------------- ----------- Test of MNDO/CIS-singlet-force -------- ----------- Without Davidson for the CIS -------- ---------------------------------------------------- - - >>> C2H6 <<< - -MPI processes: 1 -MKL_NUM_THREADS:1 -OMP_NUM_THREADS:1 -command: ../src/molds < c2h6_mndo_directCIS_singlet_force.in > temp.dat -command: diff c2h6_mndo_directCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] -< Error: 2.675361e-07 7.280087e-06 -> Error: 2.675362e-07 7.280088e-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: 2.675361e-07 7.280087e-06 -> Error: 2.675362e-07 7.280088e-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: 2.675361e-07 7.280087e-06 -> Error: 2.675362e-07 7.280088e-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: 2.892472e-07 7.870879e-06 -> Error: 2.892472e-07 7.870880e-06 - - - -MPI processes: 1 -MKL_NUM_THREADS:2 -OMP_NUM_THREADS:2 -command: ../src/molds < c2h6_mndo_davidsonCIS_singlet_force.in > temp.dat -command: diff c2h6_mndo_davidsonCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] -< Error: 2.668212e-07 7.260631e-06 -> Error: 2.668212e-07 7.260632e-06 -< Error: 2.892472e-07 7.870879e-06 -> Error: 2.892472e-07 7.870880e-06 - - - -MPI processes: 2 -MKL_NUM_THREADS:4 -OMP_NUM_THREADS:2 -command: mpirun -np 2 ../src/molds c2h6_mndo_davidsonCIS_singlet_force.in > temp.dat -command: diff c2h6_mndo_davidsonCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] -< Error: 2.668212e-07 7.260631e-06 -> Error: 2.668212e-07 7.260632e-06 -< Error: 2.892472e-07 7.870879e-06 -> Error: 2.892472e-07 7.870880e-06 - - - -------------------------------------------- ----------- Test of AM1/HF ------------ -------------------------------------------- - - >>> CH4 <<< - -MPI processes: 1 -MKL_NUM_THREADS:1 -OMP_NUM_THREADS:1 -command: ../src/molds < ch4_am1.in > temp.dat -command: diff ch4_am1.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] - - - -MPI processes: 1 -MKL_NUM_THREADS:2 -OMP_NUM_THREADS:2 -command: ../src/molds < ch4_am1.in > temp.dat -command: diff ch4_am1.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] - - - -MPI processes: 2 -MKL_NUM_THREADS:4 -OMP_NUM_THREADS:2 -command: mpirun -np 2 ../src/molds ch4_am1.in > temp.dat -command: diff ch4_am1.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] - - - - >>> C2H6 <<< - -MPI processes: 1 -MKL_NUM_THREADS:1 -OMP_NUM_THREADS:1 -command: ../src/molds < c2h6_am1.in > temp.dat -command: diff c2h6_am1.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] - - - -MPI processes: 1 -MKL_NUM_THREADS:2 -OMP_NUM_THREADS:2 -command: ../src/molds < c2h6_am1.in > temp.dat -command: diff c2h6_am1.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] - - - -MPI processes: 2 -MKL_NUM_THREADS:4 -OMP_NUM_THREADS:2 -command: mpirun -np 2 ../src/molds c2h6_am1.in > temp.dat -command: diff c2h6_am1.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] - - - ---------------------------------------------------- ----------- Test of AM1/CIS-singlet --------- ----------- Without Davidson for the CIS --------- ---------------------------------------------------- - - >>> CH4 <<< - -MPI processes: 1 -MKL_NUM_THREADS:1 -OMP_NUM_THREADS:1 -command: ../src/molds < ch4_am1_directCIS_singlet.in > temp.dat -command: diff ch4_am1_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] - - - -MPI processes: 1 -MKL_NUM_THREADS:2 -OMP_NUM_THREADS:2 -command: ../src/molds < ch4_am1_directCIS_singlet.in > temp.dat -command: diff ch4_am1_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] - - - -MPI processes: 2 -MKL_NUM_THREADS:4 -OMP_NUM_THREADS:2 -command: mpirun -np 2 ../src/molds ch4_am1_directCIS_singlet.in > temp.dat -command: diff ch4_am1_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] - - - - >>> C2H6 <<< - - -MPI processes: 1 -MKL_NUM_THREADS:1 -OMP_NUM_THREADS:1 -command: ../src/molds < c2h6_am1_directCIS_singlet.in > temp.dat -command: diff c2h6_am1_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] -< Total dipole moment: 37 7.230934e-03 -5.931059e-02 -1.894117e-02 6.268014e-02 1.837921e-02 -1.507525e-01 -4.814367e-02 1.593171e-01 -> Total dipole moment: 37 7.230935e-03 -5.931059e-02 -1.894117e-02 6.268014e-02 1.837921e-02 -1.507525e-01 -4.814367e-02 1.593171e-01 -< Transition dipole moment: 0 -> 10 1.682476e-04 -6.885925e-02 3.482639e-03 6.894747e-02 4.276429e-04 -1.750228e-01 8.851987e-03 1.752470e-01 -> Transition dipole moment: 0 -> 10 1.682477e-04 -6.885925e-02 3.482639e-03 6.894747e-02 4.276430e-04 -1.750228e-01 8.851987e-03 1.752470e-01 -< Transition dipole moment: 0 -> 21 4.088706e-03 4.601403e-03 3.226534e-04 6.163971e-03 1.039246e-02 1.169560e-02 8.201032e-04 1.566725e-02 -> Transition dipole moment: 0 -> 21 4.088706e-03 4.601403e-03 3.226534e-04 6.163970e-03 1.039246e-02 1.169560e-02 8.201032e-04 1.566725e-02 - - - -MPI processes: 1 -MKL_NUM_THREADS:2 -OMP_NUM_THREADS:2 -command: ../src/molds < c2h6_am1_directCIS_singlet.in > temp.dat -command: diff c2h6_am1_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] -< Total dipole moment: 37 7.230934e-03 -5.931059e-02 -1.894117e-02 6.268014e-02 1.837921e-02 -1.507525e-01 -4.814367e-02 1.593171e-01 -> Total dipole moment: 37 7.230935e-03 -5.931059e-02 -1.894117e-02 6.268014e-02 1.837921e-02 -1.507525e-01 -4.814367e-02 1.593171e-01 -< Transition dipole moment: 0 -> 10 1.682476e-04 -6.885925e-02 3.482639e-03 6.894747e-02 4.276429e-04 -1.750228e-01 8.851987e-03 1.752470e-01 -> Transition dipole moment: 0 -> 10 1.682477e-04 -6.885925e-02 3.482639e-03 6.894747e-02 4.276430e-04 -1.750228e-01 8.851987e-03 1.752470e-01 -< Transition dipole moment: 0 -> 21 4.088706e-03 4.601403e-03 3.226534e-04 6.163971e-03 1.039246e-02 1.169560e-02 8.201032e-04 1.566725e-02 -> Transition dipole moment: 0 -> 21 4.088706e-03 4.601403e-03 3.226534e-04 6.163970e-03 1.039246e-02 1.169560e-02 8.201032e-04 1.566725e-02 - - - -MPI processes: 2 -MKL_NUM_THREADS:4 -OMP_NUM_THREADS:2 -command: mpirun -np 2 ../src/molds c2h6_am1_directCIS_singlet.in > temp.dat -command: diff c2h6_am1_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] -< Total dipole moment: 37 7.230934e-03 -5.931059e-02 -1.894117e-02 6.268014e-02 1.837921e-02 -1.507525e-01 -4.814367e-02 1.593171e-01 -> Total dipole moment: 37 7.230935e-03 -5.931059e-02 -1.894117e-02 6.268014e-02 1.837921e-02 -1.507525e-01 -4.814367e-02 1.593171e-01 -< Transition dipole moment: 0 -> 10 1.682476e-04 -6.885925e-02 3.482639e-03 6.894747e-02 4.276429e-04 -1.750228e-01 8.851987e-03 1.752470e-01 -> Transition dipole moment: 0 -> 10 1.682477e-04 -6.885925e-02 3.482639e-03 6.894747e-02 4.276430e-04 -1.750228e-01 8.851987e-03 1.752470e-01 -< Transition dipole moment: 0 -> 21 4.088706e-03 4.601403e-03 3.226534e-04 6.163971e-03 1.039246e-02 1.169560e-02 8.201032e-04 1.566725e-02 -> Transition dipole moment: 0 -> 21 4.088706e-03 4.601403e-03 3.226534e-04 6.163970e-03 1.039246e-02 1.169560e-02 8.201032e-04 1.566725e-02 - - - ---------------------------------------------------- ----------- Test of AM1/CIS-singlet --------- ----------- With Davidson for the CIS --------- ---------------------------------------------------- - - >>> CH4 <<< - -MPI processes: 1 -MKL_NUM_THREADS:1 -OMP_NUM_THREADS:1 -command: ../src/molds < ch4_am1_davidsonCIS_singlet.in > temp.dat -command: diff ch4_am1_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] - - - -MPI processes: 1 -MKL_NUM_THREADS:2 -OMP_NUM_THREADS:2 -command: ../src/molds < ch4_am1_davidsonCIS_singlet.in > temp.dat -command: diff ch4_am1_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] - - - -MPI processes: 2 -MKL_NUM_THREADS:4 -OMP_NUM_THREADS:2 -command: mpirun -np 2 ../src/molds ch4_am1_davidsonCIS_singlet.in > temp.dat -command: diff ch4_am1_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] - - - - >>> C2H6 <<< - -MPI processes: 1 -MKL_NUM_THREADS:1 -OMP_NUM_THREADS:1 -command: ../src/molds < c2h6_am1_davidsonCIS_singlet.in > temp.dat -command: diff c2h6_am1_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] - - - -MPI processes: 1 -MKL_NUM_THREADS:2 -OMP_NUM_THREADS:2 -command: ../src/molds < c2h6_am1_davidsonCIS_singlet.in > temp.dat -command: diff c2h6_am1_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] - - - -MPI processes: 2 -MKL_NUM_THREADS:4 -OMP_NUM_THREADS:2 -command: mpirun -np 2 ../src/molds c2h6_am1_davidsonCIS_singlet.in > temp.dat -command: diff c2h6_am1_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] - - - ------------------------------------------------- ----------- Test of AM1/HF-Force ------------ ------------------------------------------------- - - >>> C2H6 <<< - -MPI processes: 1 -MKL_NUM_THREADS:1 -OMP_NUM_THREADS:1 -command: ../src/molds < c2h6_am1_force.in > temp.dat -command: diff c2h6_am1_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] -< Error: 3.502461e-10 9.530756e-09 -> Error: 3.499263e-10 9.522056e-09 -< Error: 1.411196e-09 3.840092e-08 -> Error: 1.409409e-09 3.835229e-08 -< Error: 3.134435e-09 8.529300e-08 -> Error: 3.128914e-09 8.514276e-08 -< Error: 5.520974e-09 1.502345e-07 -> Error: 5.521127e-09 1.502387e-07 -< Error: 8.608080e-09 2.342396e-07 -> Error: 8.609749e-09 2.342851e-07 - - - -MPI processes: 1 -MKL_NUM_THREADS:2 -OMP_NUM_THREADS:2 -command: ../src/molds < c2h6_am1_force.in > temp.dat -command: diff c2h6_am1_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] -< Error: 3.502461e-10 9.530756e-09 -> Error: 3.499263e-10 9.522056e-09 -< Error: 1.411196e-09 3.840092e-08 -> Error: 1.409409e-09 3.835229e-08 -< Error: 3.134435e-09 8.529300e-08 -> Error: 3.128914e-09 8.514276e-08 -< Error: 5.520974e-09 1.502345e-07 -> Error: 5.521127e-09 1.502387e-07 -< Error: 8.608080e-09 2.342396e-07 -> Error: 8.609749e-09 2.342851e-07 - - - -MPI processes: 2 -MKL_NUM_THREADS:4 -OMP_NUM_THREADS:2 -command: mpirun -np 2 ../src/molds c2h6_am1_force.in > temp.dat -command: diff c2h6_am1_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] -< Error: 3.502461e-10 9.530756e-09 -> Error: 3.499263e-10 9.522056e-09 -< Error: 1.411196e-09 3.840092e-08 -> Error: 1.409409e-09 3.835229e-08 -< Error: 3.134435e-09 8.529300e-08 -> Error: 3.128914e-09 8.514276e-08 -< Error: 5.520974e-09 1.502345e-07 -> Error: 5.521127e-09 1.502387e-07 -< Error: 8.608080e-09 2.342396e-07 -> Error: 8.609749e-09 2.342851e-07 - - - ---------------------------------------------------- ----------- Test of AM1/CIS-singlet-force -------- ----------- Without Davidson for the CIS -------- ---------------------------------------------------- - - >>> C2H6 <<< - -MPI processes: 1 -MKL_NUM_THREADS:1 -OMP_NUM_THREADS:1 -command: ../src/molds < c2h6_am1_directCIS_singlet_force.in > temp.dat -command: diff c2h6_am1_directCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] -< Total dipole moment: 37 7.230934e-03 -5.931059e-02 -1.894117e-02 6.268014e-02 1.837921e-02 -1.507525e-01 -4.814367e-02 1.593171e-01 -> Total dipole moment: 37 7.230935e-03 -5.931059e-02 -1.894117e-02 6.268014e-02 1.837921e-02 -1.507525e-01 -4.814367e-02 1.593171e-01 -< Transition dipole moment: 0 -> 10 1.682476e-04 -6.885925e-02 3.482639e-03 6.894747e-02 4.276429e-04 -1.750228e-01 8.851987e-03 1.752470e-01 -> Transition dipole moment: 0 -> 10 1.682477e-04 -6.885925e-02 3.482639e-03 6.894747e-02 4.276430e-04 -1.750228e-01 8.851987e-03 1.752470e-01 -< Transition dipole moment: 0 -> 21 4.088706e-03 4.601403e-03 3.226534e-04 6.163971e-03 1.039246e-02 1.169560e-02 8.201032e-04 1.566725e-02 -> Transition dipole moment: 0 -> 21 4.088706e-03 4.601403e-03 3.226534e-04 6.163970e-03 1.039246e-02 1.169560e-02 8.201032e-04 1.566725e-02 -< Total dipole moment: 11 -3.904680e-02 -5.424504e-02 -3.885999e-05 6.683695e-02 -9.924708e-02 -1.378772e-01 -9.877227e-05 1.698826e-01 -> Total dipole moment: 11 -3.904680e-02 -5.424504e-02 -3.886000e-05 6.683695e-02 -9.924708e-02 -1.378772e-01 -9.877228e-05 1.698826e-01 -< Total dipole moment: 15 9.145896e-03 -1.349435e-02 -1.420982e-02 2.162554e-02 2.324655e-02 -3.429923e-02 -3.611777e-02 5.496665e-02 -> Total dipole moment: 15 9.145895e-03 -1.349435e-02 -1.420982e-02 2.162554e-02 2.324655e-02 -3.429923e-02 -3.611777e-02 5.496665e-02 -< Transition dipole moment: 0 -> 10 1.792338e-04 -6.882499e-02 3.475501e-03 6.891292e-02 4.555670e-04 -1.749357e-01 8.833845e-03 1.751592e-01 -> Transition dipole moment: 0 -> 10 1.792338e-04 -6.882499e-02 3.475501e-03 6.891292e-02 4.555669e-04 -1.749357e-01 8.833845e-03 1.751592e-01 -< Error: 2.983714e-07 8.119164e-06 -> Error: 2.983667e-07 8.119036e-06 -< Total dipole moment: 11 -3.900869e-02 -5.422243e-02 -2.541452e-05 6.679634e-02 -9.915021e-02 -1.378197e-01 -6.459729e-05 1.697794e-01 -> Total dipole moment: 11 -3.900869e-02 -5.422243e-02 -2.541453e-05 6.679634e-02 -9.915021e-02 -1.378197e-01 -6.459729e-05 1.697794e-01 -< Electronic dipole moment: 2 -4.625435e-03 -7.342399e-02 6.681687e-02 9.938295e-02 -1.175669e-02 -1.866252e-01 1.698316e-01 2.526063e-01 -> Electronic dipole moment: 2 -4.625435e-03 -7.342399e-02 6.681687e-02 9.938295e-02 -1.175668e-02 -1.866252e-01 1.698316e-01 2.526063e-01 -< Error: 2.946238e-07 8.017187e-06 -> Error: 2.946195e-07 8.017069e-06 -< Total dipole moment: 11 -3.894514e-02 -5.418335e-02 -1.204092e-06 6.672750e-02 -9.898869e-02 -1.377204e-01 -3.060497e-06 1.696044e-01 -> Total dipole moment: 11 -3.894514e-02 -5.418335e-02 -1.204087e-06 6.672750e-02 -9.898869e-02 -1.377204e-01 -3.060485e-06 1.696044e-01 -< Electronic dipole moment: 8 7.464424e-04 -3.185396e-02 2.409892e-02 3.994984e-02 1.897268e-03 -8.096470e-02 6.125335e-02 1.015424e-01 -> Electronic dipole moment: 8 7.464425e-04 -3.185396e-02 2.409892e-02 3.994984e-02 1.897268e-03 -8.096470e-02 6.125335e-02 1.015424e-01 -< Electronic dipole moment: 39 6.082889e-03 -7.311324e-02 -1.289258e-01 1.483388e-01 1.546117e-02 -1.858354e-01 -3.276968e-01 3.770398e-01 -> Electronic dipole moment: 39 6.082890e-03 -7.311324e-02 -1.289258e-01 1.483388e-01 1.546117e-02 -1.858354e-01 -3.276968e-01 3.770398e-01 -< Error: 2.292038e-07 6.237002e-06 -> Error: 2.292059e-07 6.237061e-06 -< Total dipole moment: 8 -2.667899e-02 -4.279994e-02 9.756199e-03 5.136912e-02 -6.781123e-02 -1.087866e-01 2.479779e-02 1.305673e-01 -> Total dipole moment: 8 -2.667899e-02 -4.279994e-02 9.756198e-03 5.136912e-02 -6.781123e-02 -1.087866e-01 2.479779e-02 1.305673e-01 -< Total dipole moment: 11 -3.885569e-02 -5.412821e-02 3.266345e-05 6.663054e-02 -9.876134e-02 -1.375802e-01 8.302223e-05 1.693580e-01 -> Total dipole moment: 11 -3.885569e-02 -5.412821e-02 3.266345e-05 6.663054e-02 -9.876134e-02 -1.375802e-01 8.302224e-05 1.693580e-01 -< Total dipole moment: 35 3.930855e-05 1.932643e-02 -1.337968e-02 2.350592e-02 9.991238e-05 4.912290e-02 -3.400776e-02 5.974610e-02 -> Total dipole moment: 35 3.930855e-05 1.932643e-02 -1.337968e-02 2.350592e-02 9.991239e-05 4.912290e-02 -3.400776e-02 5.974610e-02 -< Total dipole moment: 38 5.612139e-03 -6.622264e-02 1.271950e-02 6.766624e-02 1.426464e-02 -1.683212e-01 3.232976e-02 1.719905e-01 -> Total dipole moment: 38 5.612140e-03 -6.622264e-02 1.271950e-02 6.766624e-02 1.426464e-02 -1.683212e-01 3.232976e-02 1.719905e-01 -< Electronic dipole moment: 8 9.563215e-04 -3.156521e-02 2.388905e-02 3.959752e-02 2.430727e-03 -8.023078e-02 6.071992e-02 1.006469e-01 -> Electronic dipole moment: 8 9.563216e-04 -3.156521e-02 2.388905e-02 3.959752e-02 2.430727e-03 -8.023078e-02 6.071992e-02 1.006469e-01 -< Electronic dipole moment: 40 7.274627e-02 -1.352217e-03 5.171022e-02 8.926250e-02 1.849026e-01 -3.436994e-03 1.314343e-01 2.268827e-01 -> Electronic dipole moment: 40 7.274627e-02 -1.352217e-03 5.171022e-02 8.926250e-02 1.849026e-01 -3.436995e-03 1.314343e-01 2.268827e-01 -< Error: 3.309167e-07 9.004774e-06 -> Error: 3.309192e-07 9.004843e-06 -< Total dipole moment: 11 -3.874041e-02 -5.405658e-02 7.616670e-05 6.650518e-02 -9.846833e-02 -1.373981e-01 1.935965e-04 1.690393e-01 -> Total dipole moment: 11 -3.874041e-02 -5.405658e-02 7.616669e-05 6.650518e-02 -9.846833e-02 -1.373981e-01 1.935965e-04 1.690393e-01 -< Total dipole moment: 15 9.192438e-03 -1.339465e-02 -1.425085e-02 2.161028e-02 2.336485e-02 -3.404581e-02 -3.622205e-02 5.492787e-02 -> Total dipole moment: 15 9.192437e-03 -1.339465e-02 -1.425085e-02 2.161028e-02 2.336485e-02 -3.404581e-02 -3.622205e-02 5.492787e-02 -< Electronic dipole moment: 15 3.679874e-02 -2.216547e-03 -1.244890e-04 3.686564e-02 9.353308e-02 -5.633901e-03 -3.164196e-04 9.370314e-02 -> Electronic dipole moment: 15 3.679874e-02 -2.216547e-03 -1.244890e-04 3.686564e-02 9.353308e-02 -5.633901e-03 -3.164195e-04 9.370314e-02 -< Transition dipole moment: 0 -> 9 1.446844e+00 3.087216e-01 -4.530419e-02 1.480108e+00 3.677512e+00 7.846923e-01 -1.151518e-01 3.762060e+00 -< Transition dipole moment: 0 -> 10 3.445146e-04 -6.789711e-02 3.303013e-03 6.797828e-02 8.756690e-04 -1.725773e-01 8.395424e-03 1.727836e-01 -> Transition dipole moment: 0 -> 9 1.446844e+00 3.087217e-01 -4.530419e-02 1.480108e+00 3.677512e+00 7.846923e-01 -1.151518e-01 3.762060e+00 -> Transition dipole moment: 0 -> 10 3.445146e-04 -6.789711e-02 3.303013e-03 6.797828e-02 8.756689e-04 -1.725773e-01 8.395424e-03 1.727836e-01 -< Error: 3.183561e-07 8.662979e-06 -> Error: 3.183522e-07 8.662874e-06 - - - -MPI processes: 1 -MKL_NUM_THREADS:2 -OMP_NUM_THREADS:2 -command: ../src/molds < c2h6_am1_directCIS_singlet_force.in > temp.dat -command: diff c2h6_am1_directCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] -< Total dipole moment: 37 7.230934e-03 -5.931059e-02 -1.894117e-02 6.268014e-02 1.837921e-02 -1.507525e-01 -4.814367e-02 1.593171e-01 -> Total dipole moment: 37 7.230935e-03 -5.931059e-02 -1.894117e-02 6.268014e-02 1.837921e-02 -1.507525e-01 -4.814367e-02 1.593171e-01 -< Transition dipole moment: 0 -> 10 1.682476e-04 -6.885925e-02 3.482639e-03 6.894747e-02 4.276429e-04 -1.750228e-01 8.851987e-03 1.752470e-01 -> Transition dipole moment: 0 -> 10 1.682477e-04 -6.885925e-02 3.482639e-03 6.894747e-02 4.276430e-04 -1.750228e-01 8.851987e-03 1.752470e-01 -< Transition dipole moment: 0 -> 21 4.088706e-03 4.601403e-03 3.226534e-04 6.163971e-03 1.039246e-02 1.169560e-02 8.201032e-04 1.566725e-02 -> Transition dipole moment: 0 -> 21 4.088706e-03 4.601403e-03 3.226534e-04 6.163970e-03 1.039246e-02 1.169560e-02 8.201032e-04 1.566725e-02 -< Total dipole moment: 11 -3.904680e-02 -5.424504e-02 -3.885999e-05 6.683695e-02 -9.924708e-02 -1.378772e-01 -9.877227e-05 1.698826e-01 -> Total dipole moment: 11 -3.904680e-02 -5.424504e-02 -3.886000e-05 6.683695e-02 -9.924708e-02 -1.378772e-01 -9.877228e-05 1.698826e-01 -< Total dipole moment: 15 9.145896e-03 -1.349435e-02 -1.420982e-02 2.162554e-02 2.324655e-02 -3.429923e-02 -3.611777e-02 5.496665e-02 -> Total dipole moment: 15 9.145895e-03 -1.349435e-02 -1.420982e-02 2.162554e-02 2.324655e-02 -3.429923e-02 -3.611777e-02 5.496665e-02 -< Transition dipole moment: 0 -> 10 1.792338e-04 -6.882499e-02 3.475501e-03 6.891292e-02 4.555670e-04 -1.749357e-01 8.833845e-03 1.751592e-01 -> Transition dipole moment: 0 -> 10 1.792338e-04 -6.882499e-02 3.475501e-03 6.891292e-02 4.555669e-04 -1.749357e-01 8.833845e-03 1.751592e-01 -< Error: 2.983714e-07 8.119164e-06 -> Error: 2.983667e-07 8.119036e-06 -< Total dipole moment: 11 -3.900869e-02 -5.422243e-02 -2.541452e-05 6.679634e-02 -9.915021e-02 -1.378197e-01 -6.459729e-05 1.697794e-01 -> Total dipole moment: 11 -3.900869e-02 -5.422243e-02 -2.541453e-05 6.679634e-02 -9.915021e-02 -1.378197e-01 -6.459729e-05 1.697794e-01 -< Electronic dipole moment: 2 -4.625435e-03 -7.342399e-02 6.681687e-02 9.938295e-02 -1.175669e-02 -1.866252e-01 1.698316e-01 2.526063e-01 -> Electronic dipole moment: 2 -4.625435e-03 -7.342399e-02 6.681687e-02 9.938295e-02 -1.175668e-02 -1.866252e-01 1.698316e-01 2.526063e-01 -< Error: 2.946238e-07 8.017187e-06 -> Error: 2.946195e-07 8.017069e-06 -< Total dipole moment: 11 -3.894514e-02 -5.418335e-02 -1.204092e-06 6.672750e-02 -9.898869e-02 -1.377204e-01 -3.060497e-06 1.696044e-01 -> Total dipole moment: 11 -3.894514e-02 -5.418335e-02 -1.204087e-06 6.672750e-02 -9.898869e-02 -1.377204e-01 -3.060485e-06 1.696044e-01 -< Electronic dipole moment: 8 7.464424e-04 -3.185396e-02 2.409892e-02 3.994984e-02 1.897268e-03 -8.096470e-02 6.125335e-02 1.015424e-01 -> Electronic dipole moment: 8 7.464425e-04 -3.185396e-02 2.409892e-02 3.994984e-02 1.897268e-03 -8.096470e-02 6.125335e-02 1.015424e-01 -< Electronic dipole moment: 39 6.082889e-03 -7.311324e-02 -1.289258e-01 1.483388e-01 1.546117e-02 -1.858354e-01 -3.276968e-01 3.770398e-01 -> Electronic dipole moment: 39 6.082890e-03 -7.311324e-02 -1.289258e-01 1.483388e-01 1.546117e-02 -1.858354e-01 -3.276968e-01 3.770398e-01 -< Error: 2.292038e-07 6.237002e-06 -> Error: 2.292059e-07 6.237061e-06 -< Total dipole moment: 8 -2.667899e-02 -4.279994e-02 9.756199e-03 5.136912e-02 -6.781123e-02 -1.087866e-01 2.479779e-02 1.305673e-01 -> Total dipole moment: 8 -2.667899e-02 -4.279994e-02 9.756198e-03 5.136912e-02 -6.781123e-02 -1.087866e-01 2.479779e-02 1.305673e-01 -< Total dipole moment: 11 -3.885569e-02 -5.412821e-02 3.266345e-05 6.663054e-02 -9.876134e-02 -1.375802e-01 8.302223e-05 1.693580e-01 -> Total dipole moment: 11 -3.885569e-02 -5.412821e-02 3.266345e-05 6.663054e-02 -9.876134e-02 -1.375802e-01 8.302224e-05 1.693580e-01 -< Total dipole moment: 35 3.930855e-05 1.932643e-02 -1.337968e-02 2.350592e-02 9.991238e-05 4.912290e-02 -3.400776e-02 5.974610e-02 -> Total dipole moment: 35 3.930855e-05 1.932643e-02 -1.337968e-02 2.350592e-02 9.991239e-05 4.912290e-02 -3.400776e-02 5.974610e-02 -< Total dipole moment: 38 5.612139e-03 -6.622264e-02 1.271950e-02 6.766624e-02 1.426464e-02 -1.683212e-01 3.232976e-02 1.719905e-01 -> Total dipole moment: 38 5.612140e-03 -6.622264e-02 1.271950e-02 6.766624e-02 1.426464e-02 -1.683212e-01 3.232976e-02 1.719905e-01 -< Electronic dipole moment: 8 9.563215e-04 -3.156521e-02 2.388905e-02 3.959752e-02 2.430727e-03 -8.023078e-02 6.071992e-02 1.006469e-01 -> Electronic dipole moment: 8 9.563216e-04 -3.156521e-02 2.388905e-02 3.959752e-02 2.430727e-03 -8.023078e-02 6.071992e-02 1.006469e-01 -< Electronic dipole moment: 40 7.274627e-02 -1.352217e-03 5.171022e-02 8.926250e-02 1.849026e-01 -3.436994e-03 1.314343e-01 2.268827e-01 -> Electronic dipole moment: 40 7.274627e-02 -1.352217e-03 5.171022e-02 8.926250e-02 1.849026e-01 -3.436995e-03 1.314343e-01 2.268827e-01 -< Error: 3.309167e-07 9.004774e-06 -> Error: 3.309192e-07 9.004843e-06 -< Total dipole moment: 11 -3.874041e-02 -5.405658e-02 7.616670e-05 6.650518e-02 -9.846833e-02 -1.373981e-01 1.935965e-04 1.690393e-01 -> Total dipole moment: 11 -3.874041e-02 -5.405658e-02 7.616669e-05 6.650518e-02 -9.846833e-02 -1.373981e-01 1.935965e-04 1.690393e-01 -< Total dipole moment: 15 9.192438e-03 -1.339465e-02 -1.425085e-02 2.161028e-02 2.336485e-02 -3.404581e-02 -3.622205e-02 5.492787e-02 -> Total dipole moment: 15 9.192437e-03 -1.339465e-02 -1.425085e-02 2.161028e-02 2.336485e-02 -3.404581e-02 -3.622205e-02 5.492787e-02 -< Electronic dipole moment: 15 3.679874e-02 -2.216547e-03 -1.244890e-04 3.686564e-02 9.353308e-02 -5.633901e-03 -3.164196e-04 9.370314e-02 -> Electronic dipole moment: 15 3.679874e-02 -2.216547e-03 -1.244890e-04 3.686564e-02 9.353308e-02 -5.633901e-03 -3.164195e-04 9.370314e-02 -< Transition dipole moment: 0 -> 9 1.446844e+00 3.087216e-01 -4.530419e-02 1.480108e+00 3.677512e+00 7.846923e-01 -1.151518e-01 3.762060e+00 -< Transition dipole moment: 0 -> 10 3.445146e-04 -6.789711e-02 3.303013e-03 6.797828e-02 8.756690e-04 -1.725773e-01 8.395424e-03 1.727836e-01 -> Transition dipole moment: 0 -> 9 1.446844e+00 3.087217e-01 -4.530419e-02 1.480108e+00 3.677512e+00 7.846923e-01 -1.151518e-01 3.762060e+00 -> Transition dipole moment: 0 -> 10 3.445146e-04 -6.789711e-02 3.303013e-03 6.797828e-02 8.756689e-04 -1.725773e-01 8.395424e-03 1.727836e-01 -< Error: 3.183561e-07 8.662979e-06 -> Error: 3.183522e-07 8.662874e-06 - - - -MPI processes: 2 -MKL_NUM_THREADS:4 -OMP_NUM_THREADS:2 -command: mpirun -np 2 ../src/molds c2h6_am1_directCIS_singlet_force.in > temp.dat -command: diff c2h6_am1_directCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] -< Total dipole moment: 37 7.230934e-03 -5.931059e-02 -1.894117e-02 6.268014e-02 1.837921e-02 -1.507525e-01 -4.814367e-02 1.593171e-01 -> Total dipole moment: 37 7.230935e-03 -5.931059e-02 -1.894117e-02 6.268014e-02 1.837921e-02 -1.507525e-01 -4.814367e-02 1.593171e-01 -< Transition dipole moment: 0 -> 10 1.682476e-04 -6.885925e-02 3.482639e-03 6.894747e-02 4.276429e-04 -1.750228e-01 8.851987e-03 1.752470e-01 -> Transition dipole moment: 0 -> 10 1.682477e-04 -6.885925e-02 3.482639e-03 6.894747e-02 4.276430e-04 -1.750228e-01 8.851987e-03 1.752470e-01 -< Transition dipole moment: 0 -> 21 4.088706e-03 4.601403e-03 3.226534e-04 6.163971e-03 1.039246e-02 1.169560e-02 8.201032e-04 1.566725e-02 -> Transition dipole moment: 0 -> 21 4.088706e-03 4.601403e-03 3.226534e-04 6.163970e-03 1.039246e-02 1.169560e-02 8.201032e-04 1.566725e-02 -< Total dipole moment: 11 -3.904680e-02 -5.424504e-02 -3.885999e-05 6.683695e-02 -9.924708e-02 -1.378772e-01 -9.877227e-05 1.698826e-01 -> Total dipole moment: 11 -3.904680e-02 -5.424504e-02 -3.886000e-05 6.683695e-02 -9.924708e-02 -1.378772e-01 -9.877228e-05 1.698826e-01 -< Total dipole moment: 15 9.145896e-03 -1.349435e-02 -1.420982e-02 2.162554e-02 2.324655e-02 -3.429923e-02 -3.611777e-02 5.496665e-02 -> Total dipole moment: 15 9.145895e-03 -1.349435e-02 -1.420982e-02 2.162554e-02 2.324655e-02 -3.429923e-02 -3.611777e-02 5.496665e-02 -< Transition dipole moment: 0 -> 10 1.792338e-04 -6.882499e-02 3.475501e-03 6.891292e-02 4.555670e-04 -1.749357e-01 8.833845e-03 1.751592e-01 -> Transition dipole moment: 0 -> 10 1.792338e-04 -6.882499e-02 3.475501e-03 6.891292e-02 4.555669e-04 -1.749357e-01 8.833845e-03 1.751592e-01 -< Error: 2.983714e-07 8.119164e-06 -> Error: 2.983667e-07 8.119036e-06 -< Total dipole moment: 11 -3.900869e-02 -5.422243e-02 -2.541452e-05 6.679634e-02 -9.915021e-02 -1.378197e-01 -6.459729e-05 1.697794e-01 -> Total dipole moment: 11 -3.900869e-02 -5.422243e-02 -2.541453e-05 6.679634e-02 -9.915021e-02 -1.378197e-01 -6.459729e-05 1.697794e-01 -< Electronic dipole moment: 2 -4.625435e-03 -7.342399e-02 6.681687e-02 9.938295e-02 -1.175669e-02 -1.866252e-01 1.698316e-01 2.526063e-01 -> Electronic dipole moment: 2 -4.625435e-03 -7.342399e-02 6.681687e-02 9.938295e-02 -1.175668e-02 -1.866252e-01 1.698316e-01 2.526063e-01 -< Error: 2.946238e-07 8.017187e-06 -> Error: 2.946195e-07 8.017069e-06 -< Total dipole moment: 11 -3.894514e-02 -5.418335e-02 -1.204092e-06 6.672750e-02 -9.898869e-02 -1.377204e-01 -3.060497e-06 1.696044e-01 -> Total dipole moment: 11 -3.894514e-02 -5.418335e-02 -1.204087e-06 6.672750e-02 -9.898869e-02 -1.377204e-01 -3.060485e-06 1.696044e-01 -< Electronic dipole moment: 8 7.464424e-04 -3.185396e-02 2.409892e-02 3.994984e-02 1.897268e-03 -8.096470e-02 6.125335e-02 1.015424e-01 -> Electronic dipole moment: 8 7.464425e-04 -3.185396e-02 2.409892e-02 3.994984e-02 1.897268e-03 -8.096470e-02 6.125335e-02 1.015424e-01 -< Electronic dipole moment: 39 6.082889e-03 -7.311324e-02 -1.289258e-01 1.483388e-01 1.546117e-02 -1.858354e-01 -3.276968e-01 3.770398e-01 -> Electronic dipole moment: 39 6.082890e-03 -7.311324e-02 -1.289258e-01 1.483388e-01 1.546117e-02 -1.858354e-01 -3.276968e-01 3.770398e-01 -< Error: 2.292038e-07 6.237002e-06 -> Error: 2.292059e-07 6.237061e-06 -< Total dipole moment: 8 -2.667899e-02 -4.279994e-02 9.756199e-03 5.136912e-02 -6.781123e-02 -1.087866e-01 2.479779e-02 1.305673e-01 -> Total dipole moment: 8 -2.667899e-02 -4.279994e-02 9.756198e-03 5.136912e-02 -6.781123e-02 -1.087866e-01 2.479779e-02 1.305673e-01 -< Total dipole moment: 11 -3.885569e-02 -5.412821e-02 3.266345e-05 6.663054e-02 -9.876134e-02 -1.375802e-01 8.302223e-05 1.693580e-01 -> Total dipole moment: 11 -3.885569e-02 -5.412821e-02 3.266345e-05 6.663054e-02 -9.876134e-02 -1.375802e-01 8.302224e-05 1.693580e-01 -< Total dipole moment: 35 3.930855e-05 1.932643e-02 -1.337968e-02 2.350592e-02 9.991238e-05 4.912290e-02 -3.400776e-02 5.974610e-02 -> Total dipole moment: 35 3.930855e-05 1.932643e-02 -1.337968e-02 2.350592e-02 9.991239e-05 4.912290e-02 -3.400776e-02 5.974610e-02 -< Total dipole moment: 38 5.612139e-03 -6.622264e-02 1.271950e-02 6.766624e-02 1.426464e-02 -1.683212e-01 3.232976e-02 1.719905e-01 -> Total dipole moment: 38 5.612140e-03 -6.622264e-02 1.271950e-02 6.766624e-02 1.426464e-02 -1.683212e-01 3.232976e-02 1.719905e-01 -< Electronic dipole moment: 8 9.563215e-04 -3.156521e-02 2.388905e-02 3.959752e-02 2.430727e-03 -8.023078e-02 6.071992e-02 1.006469e-01 -> Electronic dipole moment: 8 9.563216e-04 -3.156521e-02 2.388905e-02 3.959752e-02 2.430727e-03 -8.023078e-02 6.071992e-02 1.006469e-01 -< Electronic dipole moment: 40 7.274627e-02 -1.352217e-03 5.171022e-02 8.926250e-02 1.849026e-01 -3.436994e-03 1.314343e-01 2.268827e-01 -> Electronic dipole moment: 40 7.274627e-02 -1.352217e-03 5.171022e-02 8.926250e-02 1.849026e-01 -3.436995e-03 1.314343e-01 2.268827e-01 -< Error: 3.309167e-07 9.004774e-06 -> Error: 3.309192e-07 9.004843e-06 -< Total dipole moment: 11 -3.874041e-02 -5.405658e-02 7.616670e-05 6.650518e-02 -9.846833e-02 -1.373981e-01 1.935965e-04 1.690393e-01 -> Total dipole moment: 11 -3.874041e-02 -5.405658e-02 7.616669e-05 6.650518e-02 -9.846833e-02 -1.373981e-01 1.935965e-04 1.690393e-01 -< Total dipole moment: 15 9.192438e-03 -1.339465e-02 -1.425085e-02 2.161028e-02 2.336485e-02 -3.404581e-02 -3.622205e-02 5.492787e-02 -> Total dipole moment: 15 9.192437e-03 -1.339465e-02 -1.425085e-02 2.161028e-02 2.336485e-02 -3.404581e-02 -3.622205e-02 5.492787e-02 -< Electronic dipole moment: 15 3.679874e-02 -2.216547e-03 -1.244890e-04 3.686564e-02 9.353308e-02 -5.633901e-03 -3.164196e-04 9.370314e-02 -> Electronic dipole moment: 15 3.679874e-02 -2.216547e-03 -1.244890e-04 3.686564e-02 9.353308e-02 -5.633901e-03 -3.164195e-04 9.370314e-02 -< Transition dipole moment: 0 -> 9 1.446844e+00 3.087216e-01 -4.530419e-02 1.480108e+00 3.677512e+00 7.846923e-01 -1.151518e-01 3.762060e+00 -< Transition dipole moment: 0 -> 10 3.445146e-04 -6.789711e-02 3.303013e-03 6.797828e-02 8.756690e-04 -1.725773e-01 8.395424e-03 1.727836e-01 -> Transition dipole moment: 0 -> 9 1.446844e+00 3.087217e-01 -4.530419e-02 1.480108e+00 3.677512e+00 7.846923e-01 -1.151518e-01 3.762060e+00 -> Transition dipole moment: 0 -> 10 3.445146e-04 -6.789711e-02 3.303013e-03 6.797828e-02 8.756689e-04 -1.725773e-01 8.395424e-03 1.727836e-01 -< Error: 3.183561e-07 8.662979e-06 -> Error: 3.183522e-07 8.662874e-06 - - - ---------------------------------------------------- ----------- Test of AM1/CIS-singlet-force -------- ----------- With Davidson for the CIS -------- ---------------------------------------------------- - - >>> C2H6 <<< - -MPI processes: 1 -MKL_NUM_THREADS:1 -OMP_NUM_THREADS:1 -command: ../src/molds < c2h6_am1_davidsonCIS_singlet_force.in > temp.dat -command: diff c2h6_am1_davidsonCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] -< Error: 2.983706e-07 8.119141e-06 -> Error: 2.983733e-07 8.119216e-06 -< Error: 2.946161e-07 8.016975e-06 -> Error: 2.946190e-07 8.017055e-06 -< Error: 2.291961e-07 6.236794e-06 -> Error: 2.291955e-07 6.236778e-06 -< Error: 3.309081e-07 9.004540e-06 -> Error: 3.309026e-07 9.004389e-06 -< Total Dipole moment(SCF): -1.949768e-02 -3.296847e-02 -1.350578e-02 4.061386e-02 -4.955818e-02 -8.379751e-02 -3.432827e-02 1.032302e-01 -> Total Dipole moment(SCF): -1.949769e-02 -3.296847e-02 -1.350578e-02 4.061386e-02 -4.955818e-02 -8.379751e-02 -3.432827e-02 1.032302e-01 -< Total dipole moment: 0 -1.949768e-02 -3.296847e-02 -1.350578e-02 4.061386e-02 -4.955818e-02 -8.379751e-02 -3.432827e-02 1.032302e-01 -> Total dipole moment: 0 -1.949769e-02 -3.296847e-02 -1.350578e-02 4.061386e-02 -4.955818e-02 -8.379751e-02 -3.432827e-02 1.032302e-01 -< Error: 3.183379e-07 8.662485e-06 -> Error: 3.183369e-07 8.662456e-06 - - - -MPI processes: 1 -MKL_NUM_THREADS:2 -OMP_NUM_THREADS:2 -command: ../src/molds < c2h6_am1_davidsonCIS_singlet_force.in > temp.dat -command: diff c2h6_am1_davidsonCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] -< Error: 2.983706e-07 8.119141e-06 -> Error: 2.983733e-07 8.119216e-06 -< Error: 2.946161e-07 8.016975e-06 -> Error: 2.946190e-07 8.017055e-06 -< Error: 2.291961e-07 6.236794e-06 -> Error: 2.291955e-07 6.236778e-06 -< Error: 3.309081e-07 9.004540e-06 -> Error: 3.309026e-07 9.004389e-06 -< Total Dipole moment(SCF): -1.949768e-02 -3.296847e-02 -1.350578e-02 4.061386e-02 -4.955818e-02 -8.379751e-02 -3.432827e-02 1.032302e-01 -> Total Dipole moment(SCF): -1.949769e-02 -3.296847e-02 -1.350578e-02 4.061386e-02 -4.955818e-02 -8.379751e-02 -3.432827e-02 1.032302e-01 -< Total dipole moment: 0 -1.949768e-02 -3.296847e-02 -1.350578e-02 4.061386e-02 -4.955818e-02 -8.379751e-02 -3.432827e-02 1.032302e-01 -> Total dipole moment: 0 -1.949769e-02 -3.296847e-02 -1.350578e-02 4.061386e-02 -4.955818e-02 -8.379751e-02 -3.432827e-02 1.032302e-01 -< Error: 3.183379e-07 8.662485e-06 -> Error: 3.183369e-07 8.662456e-06 - - - -MPI processes: 2 -MKL_NUM_THREADS:4 -OMP_NUM_THREADS:2 -command: mpirun -np 2 ../src/molds c2h6_am1_davidsonCIS_singlet_force.in > temp.dat -command: diff c2h6_am1_davidsonCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] -< Error: 2.983706e-07 8.119141e-06 -> Error: 2.983733e-07 8.119216e-06 -< Error: 2.946161e-07 8.016975e-06 -> Error: 2.946190e-07 8.017055e-06 -< Error: 2.291961e-07 6.236794e-06 -> Error: 2.291955e-07 6.236778e-06 -< Error: 3.309081e-07 9.004540e-06 -> Error: 3.309026e-07 9.004389e-06 -< Total Dipole moment(SCF): -1.949768e-02 -3.296847e-02 -1.350578e-02 4.061386e-02 -4.955818e-02 -8.379751e-02 -3.432827e-02 1.032302e-01 -> Total Dipole moment(SCF): -1.949769e-02 -3.296847e-02 -1.350578e-02 4.061386e-02 -4.955818e-02 -8.379751e-02 -3.432827e-02 1.032302e-01 -< Total dipole moment: 0 -1.949768e-02 -3.296847e-02 -1.350578e-02 4.061386e-02 -4.955818e-02 -8.379751e-02 -3.432827e-02 1.032302e-01 -> Total dipole moment: 0 -1.949769e-02 -3.296847e-02 -1.350578e-02 4.061386e-02 -4.955818e-02 -8.379751e-02 -3.432827e-02 1.032302e-01 -< Error: 3.183379e-07 8.662485e-06 -> Error: 3.183369e-07 8.662456e-06 - - - -------------------------------------------- ----------- Test of PM3/HF ------------ -------------------------------------------- - - >>> CH4 <<< - -MPI processes: 1 -MKL_NUM_THREADS:1 -OMP_NUM_THREADS:1 -command: ../src/molds < ch4_pm3.in > temp.dat -command: diff ch4_pm3.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] - - - -MPI processes: 1 -MKL_NUM_THREADS:2 -OMP_NUM_THREADS:2 -command: ../src/molds < ch4_pm3.in > temp.dat -command: diff ch4_pm3.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] - - - -MPI processes: 2 -MKL_NUM_THREADS:4 -OMP_NUM_THREADS:2 -command: mpirun -np 2 ../src/molds ch4_pm3.in > temp.dat -command: diff ch4_pm3.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] - - - - >>> C2H6 <<< - -MPI processes: 1 -MKL_NUM_THREADS:1 -OMP_NUM_THREADS:1 -command: ../src/molds < c2h6_pm3.in > temp.dat -command: diff c2h6_pm3.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] - - - -MPI processes: 1 -MKL_NUM_THREADS:2 -OMP_NUM_THREADS:2 -command: ../src/molds < c2h6_pm3.in > temp.dat -command: diff c2h6_pm3.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] - - - -MPI processes: 2 -MKL_NUM_THREADS:4 -OMP_NUM_THREADS:2 -command: mpirun -np 2 ../src/molds c2h6_pm3.in > temp.dat -command: diff c2h6_pm3.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] - - - ---------------------------------------------------- ----------- Test of PM3/CIS-singlet --------- ----------- Without Davidson for the CIS --------- ---------------------------------------------------- - - >>> CH4 <<< - -MPI processes: 1 -MKL_NUM_THREADS:1 -OMP_NUM_THREADS:1 -command: ../src/molds < ch4_pm3_directCIS_singlet.in > temp.dat -command: diff ch4_pm3_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] - - - -MPI processes: 1 -MKL_NUM_THREADS:2 -OMP_NUM_THREADS:2 -command: ../src/molds < ch4_pm3_directCIS_singlet.in > temp.dat -command: diff ch4_pm3_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] - - - -MPI processes: 2 -MKL_NUM_THREADS:4 -OMP_NUM_THREADS:2 -command: mpirun -np 2 ../src/molds ch4_pm3_directCIS_singlet.in > temp.dat -command: diff ch4_pm3_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] - - - - >>> C2H6 <<< - -MPI processes: 1 -MKL_NUM_THREADS:1 -OMP_NUM_THREADS:1 -command: ../src/molds < c2h6_pm3_directCIS_singlet.in > temp.dat -command: diff c2h6_pm3_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] - - - -MPI processes: 1 -MKL_NUM_THREADS:2 -OMP_NUM_THREADS:2 -command: ../src/molds < c2h6_pm3_directCIS_singlet.in > temp.dat -command: diff c2h6_pm3_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] - - - -MPI processes: 2 -MKL_NUM_THREADS:4 -OMP_NUM_THREADS:2 -command: mpirun -np 2 ../src/molds c2h6_pm3_directCIS_singlet.in > temp.dat -command: diff c2h6_pm3_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] - - - ---------------------------------------------------- ----------- Test of PM3/CIS-singlet --------- ----------- With Davidson for the CIS --------- ---------------------------------------------------- - - >>> CH4 <<< - -MPI processes: 1 -MKL_NUM_THREADS:1 -OMP_NUM_THREADS:1 -command: ../src/molds < ch4_pm3_davidsonCIS_singlet.in > temp.dat -command: diff ch4_pm3_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] - - - -MPI processes: 1 -MKL_NUM_THREADS:2 -OMP_NUM_THREADS:2 -command: ../src/molds < ch4_pm3_davidsonCIS_singlet.in > temp.dat -command: diff ch4_pm3_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] - - - -MPI processes: 2 -MKL_NUM_THREADS:4 -OMP_NUM_THREADS:2 -command: mpirun -np 2 ../src/molds ch4_pm3_davidsonCIS_singlet.in > temp.dat -command: diff ch4_pm3_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] - - - - >>> C2H6 <<< - - -MPI processes: 1 -MKL_NUM_THREADS:1 -OMP_NUM_THREADS:1 -command: ../src/molds < c2h6_pm3_davidsonCIS_singlet.in > temp.dat -command: diff c2h6_pm3_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] - - - -MPI processes: 1 -MKL_NUM_THREADS:2 -OMP_NUM_THREADS:2 -command: ../src/molds < c2h6_pm3_davidsonCIS_singlet.in > temp.dat -command: diff c2h6_pm3_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] - - - -MPI processes: 2 -MKL_NUM_THREADS:4 -OMP_NUM_THREADS:2 -command: mpirun -np 2 ../src/molds c2h6_pm3_davidsonCIS_singlet.in > temp.dat -command: diff c2h6_pm3_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] - - - ------------------------------------------------- ----------- Test of PM3/HF-Force -------------- ------------------------------------------------- - - >>> C2H6 <<< - -MPI processes: 1 -MKL_NUM_THREADS:1 -OMP_NUM_THREADS:1 -command: ../src/molds < c2h6_pm3_force.in > temp.dat -command: diff c2h6_pm3_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] -< Error: 2.012719e-10 5.476931e-09 -> Error: 2.012328e-10 5.475867e-09 -< Error: 8.029879e-10 2.185059e-08 -> Error: 8.029915e-10 2.185068e-08 -< Error: 1.819158e-09 4.950221e-08 -> Error: 1.819084e-09 4.950018e-08 -< Error: 3.230431e-09 8.790521e-08 -> Error: 3.230396e-09 8.790424e-08 -< Error: 5.011284e-09 1.363651e-07 -> Error: 5.011241e-09 1.363639e-07 - - - -MPI processes: 1 -MKL_NUM_THREADS:2 -OMP_NUM_THREADS:2 -command: ../src/molds < c2h6_pm3_force.in > temp.dat -command: diff c2h6_pm3_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] -< Error: 2.012719e-10 5.476931e-09 -> Error: 2.012328e-10 5.475867e-09 -< Error: 8.029879e-10 2.185059e-08 -> Error: 8.029915e-10 2.185068e-08 -< Error: 1.819158e-09 4.950221e-08 -> Error: 1.819084e-09 4.950018e-08 -< Error: 3.230431e-09 8.790521e-08 -> Error: 3.230396e-09 8.790424e-08 -< Error: 5.011284e-09 1.363651e-07 -> Error: 5.011241e-09 1.363639e-07 - - - -MPI processes: 2 -MKL_NUM_THREADS:4 -OMP_NUM_THREADS:2 -command: mpirun -np 2 ../src/molds c2h6_pm3_force.in > temp.dat -command: diff c2h6_pm3_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] -< Error: 2.012719e-10 5.476931e-09 -> Error: 2.012328e-10 5.475867e-09 -< Error: 8.029879e-10 2.185059e-08 -> Error: 8.029915e-10 2.185068e-08 -< Error: 1.819158e-09 4.950221e-08 -> Error: 1.819084e-09 4.950018e-08 -< Error: 3.230431e-09 8.790521e-08 -> Error: 3.230396e-09 8.790424e-08 -< Error: 5.011284e-09 1.363651e-07 -> Error: 5.011241e-09 1.363639e-07 - - - ---------------------------------------------------- ----------- Test of PM3/CIS-singlet-force -------- ----------- Without Davidson for the CIS -------- ---------------------------------------------------- - - >>> C2H6 <<< - -MPI processes: 1 -MKL_NUM_THREADS:1 -OMP_NUM_THREADS:1 -command: ../src/molds < c2h6_pm3_directCIS_singlet_force.in > temp.dat -command: diff c2h6_pm3_directCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] - - - -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 ^[\<\>] - - - -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 ^[\<\>] - - - ---------------------------------------------------- ----------- Test of PM3/CIS-singlet-force -------- ----------- With Davidson for the CIS -------- ---------------------------------------------------- - - >>> C2H6 <<< - -MPI processes: 1 -MKL_NUM_THREADS:1 -OMP_NUM_THREADS:1 -command: ../src/molds < c2h6_pm3_davidsonCIS_singlet_force.in > temp.dat -command: diff c2h6_pm3_davidsonCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] -< Error: -1.769128e-07 -4.814080e-06 -> Error: -1.769128e-07 -4.814081e-06 -< Error: -1.943798e-07 -5.289386e-06 -> Error: -1.943799e-07 -5.289388e-06 -< Error: -1.493853e-07 -4.065012e-06 -> Error: -1.493853e-07 -4.065013e-06 -< Error: -1.885590e-07 -5.130991e-06 -> Error: -1.885590e-07 -5.130993e-06 - - - -MPI processes: 1 -MKL_NUM_THREADS:2 -OMP_NUM_THREADS:2 -command: ../src/molds < c2h6_pm3_davidsonCIS_singlet_force.in > temp.dat -command: diff c2h6_pm3_davidsonCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] -< Error: -1.769128e-07 -4.814080e-06 -> Error: -1.769128e-07 -4.814081e-06 -< Error: -1.943798e-07 -5.289386e-06 -> Error: -1.943799e-07 -5.289388e-06 -< Error: -1.493853e-07 -4.065012e-06 -> Error: -1.493853e-07 -4.065013e-06 -< Error: -1.885590e-07 -5.130991e-06 -> Error: -1.885590e-07 -5.130993e-06 - - - -MPI processes: 2 -MKL_NUM_THREADS:4 -OMP_NUM_THREADS:2 -command: mpirun -np 2 ../src/molds c2h6_pm3_davidsonCIS_singlet_force.in > temp.dat -command: diff c2h6_pm3_davidsonCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] -< Error: -1.769128e-07 -4.814080e-06 -> Error: -1.769128e-07 -4.814081e-06 -< Error: -1.943798e-07 -5.289386e-06 -> Error: -1.943799e-07 -5.289388e-06 -< Error: -1.493853e-07 -4.065012e-06 -> Error: -1.493853e-07 -4.065013e-06 -< Error: -1.885590e-07 -5.130991e-06 -> Error: -1.885590e-07 -5.130993e-06 - - - -------------------------------------------- ----------- Test of PM3/PDDG/HF ------------ -------------------------------------------- - - >>> C2H6 <<< - -MPI processes: 1 -MKL_NUM_THREADS:1 -OMP_NUM_THREADS:1 -command: ../src/molds < c2h6_pm3pddg.in > temp.dat -command: diff c2h6_pm3pddg.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] - - - -MPI processes: 1 -MKL_NUM_THREADS:2 -OMP_NUM_THREADS:2 -command: ../src/molds < c2h6_pm3pddg.in > temp.dat -command: diff c2h6_pm3pddg.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] - - - -MPI processes: 2 -MKL_NUM_THREADS:4 -OMP_NUM_THREADS:2 -command: mpirun -np 2 ../src/molds c2h6_pm3pddg.in > temp.dat -command: diff c2h6_pm3pddg.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] - - - ---------------------------------------------------- ----------- Test of PM3/PDDG/CIS-singlet --------- ----------- Without Davidson for the CIS --------- ---------------------------------------------------- - - >>> C2H6 <<< - -MPI processes: 1 -MKL_NUM_THREADS:1 -OMP_NUM_THREADS:1 -command: ../src/molds < c2h6_pm3pddg_directCIS_singlet.in > temp.dat -command: diff c2h6_pm3pddg_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] - - - -MPI processes: 1 -MKL_NUM_THREADS:2 -OMP_NUM_THREADS:2 -command: ../src/molds < c2h6_pm3pddg_directCIS_singlet.in > temp.dat -command: diff c2h6_pm3pddg_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] - - - -MPI processes: 2 -MKL_NUM_THREADS:4 -OMP_NUM_THREADS:2 -command: mpirun -np 2 ../src/molds c2h6_pm3pddg_directCIS_singlet.in > temp.dat -command: diff c2h6_pm3pddg_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] - - - ---------------------------------------------------- ----------- Test of PM3/PDDG/CIS-singlet --------- ----------- With Davidson for the CIS --------- ---------------------------------------------------- - - >>> C2H6 <<< - -MPI processes: 1 -MKL_NUM_THREADS:1 -OMP_NUM_THREADS:1 -command: ../src/molds < c2h6_pm3pddg_davidsonCIS_singlet.in > temp.dat -command: diff c2h6_pm3pddg_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] - - - -MPI processes: 1 -MKL_NUM_THREADS:2 -OMP_NUM_THREADS:2 -command: ../src/molds < c2h6_pm3pddg_davidsonCIS_singlet.in > temp.dat -command: diff c2h6_pm3pddg_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] - - - -MPI processes: 2 -MKL_NUM_THREADS:4 -OMP_NUM_THREADS:2 -command: mpirun -np 2 ../src/molds c2h6_pm3pddg_davidsonCIS_singlet.in > temp.dat -command: diff c2h6_pm3pddg_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] - - - ------------------------------------------------- ----------- Test of PM3/PDDG/HF-Force --------- ------------------------------------------------- - - >>> C2H6 <<< - -MPI processes: 1 -MKL_NUM_THREADS:1 -OMP_NUM_THREADS:1 -command: ../src/molds < c2h6_pm3pddg_force.in > temp.dat -command: diff c2h6_pm3pddg_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] -< Error: 1.803375e-10 4.907273e-09 -> Error: 1.802736e-10 4.905533e-09 -< Error: 7.215366e-10 1.963417e-08 -> Error: 7.214798e-10 1.963262e-08 -< Error: 1.636071e-09 4.452011e-08 -> Error: 1.636014e-09 4.451856e-08 -< Error: 2.906285e-09 7.908467e-08 -> Error: 2.906210e-09 7.908264e-08 -< Error: 4.507811e-09 1.226648e-07 -> Error: 4.507754e-09 1.226632e-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: 1.802736e-10 4.905533e-09 -< Error: 7.215366e-10 1.963417e-08 -> Error: 7.214798e-10 1.963262e-08 -< Error: 1.636071e-09 4.452011e-08 -> Error: 1.636014e-09 4.451856e-08 -< Error: 2.906285e-09 7.908467e-08 -> Error: 2.906210e-09 7.908264e-08 -< Error: 4.507811e-09 1.226648e-07 -> Error: 4.507754e-09 1.226632e-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: 1.802736e-10 4.905533e-09 -< Error: 7.215366e-10 1.963417e-08 -> Error: 7.214798e-10 1.963262e-08 -< Error: 1.636071e-09 4.452011e-08 -> Error: 1.636014e-09 4.451856e-08 -< Error: 2.906285e-09 7.908467e-08 -> Error: 2.906210e-09 7.908264e-08 -< Error: 4.507811e-09 1.226648e-07 -> Error: 4.507754e-09 1.226632e-07 - - - ---------------------------------------------------- ---------- Test of PM3/PDDG/CIS-singlet-force ---- ---------- Without Davidson for the CIS -------- ---------------------------------------------------- - - >>> C2H6 <<< - -MPI processes: 1 -MKL_NUM_THREADS:1 -OMP_NUM_THREADS:1 -command: ../src/molds < c2h6_pm3pddg_directCIS_singlet_force.in > temp.dat -command: diff c2h6_pm3pddg_directCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] -< Error: -1.381869e-07 -3.760288e-06 -> Error: -1.381870e-07 -3.760291e-06 -< Error: -1.536693e-07 -4.181588e-06 -> Error: -1.536694e-07 -4.181591e-06 -< Error: -1.159956e-07 -3.156427e-06 -> Error: -1.159957e-07 -3.156429e-06 -< Error: -1.324453e-07 -3.604048e-06 -> Error: -1.324453e-07 -3.604049e-06 - - - -MPI processes: 1 -MKL_NUM_THREADS:2 -OMP_NUM_THREADS:2 -command: ../src/molds < c2h6_pm3pddg_directCIS_singlet_force.in > temp.dat -command: diff c2h6_pm3pddg_directCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] -< Error: -1.381869e-07 -3.760288e-06 -> Error: -1.381870e-07 -3.760291e-06 -< Error: -1.536693e-07 -4.181588e-06 -> Error: -1.536694e-07 -4.181591e-06 -< Error: -1.159956e-07 -3.156427e-06 -> Error: -1.159957e-07 -3.156429e-06 -< Error: -1.324453e-07 -3.604048e-06 -> Error: -1.324453e-07 -3.604049e-06 - - - -MPI processes: 2 -MKL_NUM_THREADS:4 -OMP_NUM_THREADS:2 -command: mpirun -np 2 ../src/molds c2h6_pm3pddg_directCIS_singlet_force.in > temp.dat -command: diff c2h6_pm3pddg_directCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] -< Error: -1.381869e-07 -3.760288e-06 -> Error: -1.381870e-07 -3.760291e-06 -< Error: -1.536693e-07 -4.181588e-06 -> Error: -1.536694e-07 -4.181591e-06 -< Error: -1.159956e-07 -3.156427e-06 -> Error: -1.159957e-07 -3.156429e-06 -< Error: -1.324453e-07 -3.604048e-06 -> Error: -1.324453e-07 -3.604049e-06 - - - ---------------------------------------------------- ---------- Test of PM3/PDDG/CIS-singlet-force ---- ---------- With Davidson for the CIS -------- ---------------------------------------------------- - - >>> C2H6 <<< - -MPI processes: 1 -MKL_NUM_THREADS:1 -OMP_NUM_THREADS:1 -command: ../src/molds < c2h6_pm3pddg_davidsonCIS_singlet_force.in > temp.dat -command: diff c2h6_pm3pddg_davidsonCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] -< Error: -1.381869e-07 -3.760287e-06 -> Error: -1.381870e-07 -3.760289e-06 -< Error: -1.536696e-07 -4.181595e-06 -> Error: -1.536695e-07 -4.181593e-06 -< Error: -1.510680e-07 -4.110801e-06 -> Error: -1.510679e-07 -4.110800e-06 - - - -MPI processes: 1 -MKL_NUM_THREADS:2 -OMP_NUM_THREADS:2 -command: ../src/molds < c2h6_pm3pddg_davidsonCIS_singlet_force.in > temp.dat -command: diff c2h6_pm3pddg_davidsonCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] -< Error: -1.381869e-07 -3.760287e-06 -> Error: -1.381870e-07 -3.760289e-06 -< Error: -1.536696e-07 -4.181595e-06 -> Error: -1.536695e-07 -4.181593e-06 -< Error: -1.510680e-07 -4.110801e-06 -> Error: -1.510679e-07 -4.110800e-06 - - - -MPI processes: 2 -MKL_NUM_THREADS:4 -OMP_NUM_THREADS:2 -command: mpirun -np 2 ../src/molds c2h6_pm3pddg_davidsonCIS_singlet_force.in > temp.dat -command: diff c2h6_pm3pddg_davidsonCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] -< Error: -1.381869e-07 -3.760287e-06 -> Error: -1.381870e-07 -3.760289e-06 -< Error: -1.536696e-07 -4.181595e-06 -> Error: -1.536695e-07 -4.181593e-06 -< Error: -1.510680e-07 -4.110801e-06 -> Error: -1.510679e-07 -4.110800e-06 - - - ------------------------------------------------- ------- Test of PM3/PDDG/Steepest Descent ------ ------------------------------------------------- - - >>> C2H6 <<< - - -MPI processes: 1 -MKL_NUM_THREADS:1 -OMP_NUM_THREADS:1 -command: ../src/molds < c2h6_pm3pddg_opt_steepest.in > temp.dat -command: diff c2h6_pm3pddg_opt_steepest.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] -< Core Dipole moment: -2.436649e-01 -1.424472e-01 -5.273559e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -1.340405e-15 7.174023e-01 -> Core Dipole moment: -2.436649e-01 -1.424472e-01 -2.914335e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -7.407503e-16 7.174023e-01 -< Core Dipole moment: -9.550199e-04 -1.913164e-02 3.905131e-04 1.915944e-02 -2.427419e-03 -4.862778e-02 9.925855e-04 4.869844e-02 -> Core Dipole moment: -9.550199e-04 -1.913164e-02 3.905131e-04 1.915944e-02 -2.427419e-03 -4.862778e-02 9.925854e-04 4.869844e-02 - - - -MPI processes: 1 -MKL_NUM_THREADS:2 -OMP_NUM_THREADS:2 -command: ../src/molds < c2h6_pm3pddg_opt_steepest.in > temp.dat -command: diff c2h6_pm3pddg_opt_steepest.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] -< Core Dipole moment: -2.436649e-01 -1.424472e-01 -5.273559e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -1.340405e-15 7.174023e-01 -> Core Dipole moment: -2.436649e-01 -1.424472e-01 -2.914335e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -7.407503e-16 7.174023e-01 -< Energy difference: -9.285132e-07 [a.u.] -> Energy difference: -9.285131e-07 [a.u.] - - - -MPI processes: 2 -MKL_NUM_THREADS:4 -OMP_NUM_THREADS:2 -command: mpirun -np 2 ../src/molds c2h6_pm3pddg_opt_steepest.in > temp.dat -command: diff c2h6_pm3pddg_opt_steepest.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] -< Core Dipole moment: -2.436649e-01 -1.424472e-01 -5.273559e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -1.340405e-15 7.174023e-01 -> Core Dipole moment: -2.436649e-01 -1.424472e-01 -2.914335e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -7.407503e-16 7.174023e-01 -< 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 ^[\<\>] -< Core Dipole moment: -2.436649e-01 -1.424472e-01 -5.273559e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -1.340405e-15 7.174023e-01 -> Core Dipole moment: -2.436649e-01 -1.424472e-01 -2.914335e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -7.407503e-16 7.174023e-01 - - - -MPI processes: 1 -MKL_NUM_THREADS:2 -OMP_NUM_THREADS:2 -command: ../src/molds < c2h6_pm3pddg_opt_conjugate.in > temp.dat -command: diff c2h6_pm3pddg_opt_conjugate.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] -< Core Dipole moment: -2.436649e-01 -1.424472e-01 -5.273559e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -1.340405e-15 7.174023e-01 -> Core Dipole moment: -2.436649e-01 -1.424472e-01 -2.914335e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -7.407503e-16 7.174023e-01 - - - -MPI processes: 2 -MKL_NUM_THREADS:4 -OMP_NUM_THREADS:2 -command: mpirun -np 2 ../src/molds c2h6_pm3pddg_opt_conjugate.in > temp.dat -command: diff c2h6_pm3pddg_opt_conjugate.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] -< Core Dipole moment: -2.436649e-01 -1.424472e-01 -5.273559e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -1.340405e-15 7.174023e-01 -> Core Dipole moment: -2.436649e-01 -1.424472e-01 -2.914335e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -7.407503e-16 7.174023e-01 - - - ------------------------------------------------- ------- Test of PM3/PDDG/BFGS ------------------ ------------------------------------------------- - - >>> C2H6 <<< - -MPI processes: 1 -MKL_NUM_THREADS:1 -OMP_NUM_THREADS:1 -command: ../src/molds < c2h6_pm3pddg_opt_bfgs.in > temp.dat -command: diff c2h6_pm3pddg_opt_bfgs.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] -> Initial trust radius: 0.300000 -> Max size of the optimization step: 0.300000 -< Core Dipole moment: -2.436649e-01 -1.424472e-01 -5.273559e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -1.340405e-15 7.174023e-01 -> Core Dipole moment: -2.436649e-01 -1.424472e-01 -2.914335e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -7.407503e-16 7.174023e-01 - - - -MPI processes: 1 -MKL_NUM_THREADS:2 -OMP_NUM_THREADS:2 -command: ../src/molds < c2h6_pm3pddg_opt_bfgs.in > temp.dat -command: diff c2h6_pm3pddg_opt_bfgs.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] -> Initial trust radius: 0.300000 -> Max size of the optimization step: 0.300000 -< Core Dipole moment: -2.436649e-01 -1.424472e-01 -5.273559e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -1.340405e-15 7.174023e-01 -> Core Dipole moment: -2.436649e-01 -1.424472e-01 -2.914335e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -7.407503e-16 7.174023e-01 -< actual energy change = -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 -< Core Dipole moment: -2.436649e-01 -1.424472e-01 -5.273559e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -1.340405e-15 7.174023e-01 -> Core Dipole moment: -2.436649e-01 -1.424472e-01 -2.914335e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -7.407503e-16 7.174023e-01 -< actual energy change = -6.340346e-07 -> actual energy change = -6.340347e-07 -< Energy difference: -6.340346e-07 [a.u.] -> Energy difference: -6.340347e-07 [a.u.] - - - ------------------------------------------------- ------- Test of PM3/PDDG/GEDIIS ---------------- ------------------------------------------------- - - >>> C2H6 <<< - -MPI processes: 1 -MKL_NUM_THREADS:1 -OMP_NUM_THREADS:1 -command: ../src/molds < c2h6_pm3pddg_opt_gediis.in > temp.dat -command: diff c2h6_pm3pddg_opt_gediis.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] -< Core Dipole moment: -2.436649e-01 -1.424472e-01 -5.273559e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -1.340405e-15 7.174023e-01 -> Core Dipole moment: -2.436649e-01 -1.424472e-01 -2.914335e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -7.407503e-16 7.174023e-01 -< Core Dipole moment: 3.741490e-04 -5.709242e-02 1.743622e-02 5.969679e-02 9.509921e-04 -1.451145e-01 4.431846e-02 1.517341e-01 -> Core Dipole moment: 3.741490e-04 -5.709242e-02 1.743622e-02 5.969679e-02 9.509922e-04 -1.451145e-01 4.431846e-02 1.517341e-01 -< Total Dipole moment(SCF): -1.016516e-05 1.372784e-02 -1.345887e-03 1.379366e-02 -2.583728e-05 3.489269e-02 -3.420905e-03 3.505999e-02 -> Total Dipole moment(SCF): -1.016517e-05 1.372784e-02 -1.345887e-03 1.379366e-02 -2.583728e-05 3.489269e-02 -3.420905e-03 3.505999e-02 -< actual/expected energy change = 1.400875 -> actual/expected energy change = 1.400874 - - - -MPI processes: 1 -MKL_NUM_THREADS:2 -OMP_NUM_THREADS:2 -command: ../src/molds < c2h6_pm3pddg_opt_gediis.in > temp.dat -command: diff c2h6_pm3pddg_opt_gediis.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] -< Core Dipole moment: -2.436649e-01 -1.424472e-01 -5.273559e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -1.340405e-15 7.174023e-01 -> Core Dipole moment: -2.436649e-01 -1.424472e-01 -2.914335e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -7.407503e-16 7.174023e-01 -< actual/expected energy change = 1.400875 -> actual/expected energy change = 1.400874 - - - ---------------------------------------------------- ---------- Test of PM3/HF-MC --------------------- ---------------------------------------------------- - - >>> C2H6 <<< - -MPI processes: 1 -MKL_NUM_THREADS:1 -OMP_NUM_THREADS:1 -command: ../src/molds < c2h6_pm3_MC.in > temp.dat -command: diff c2h6_pm3_MC.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] - - - -MPI processes: 1 -MKL_NUM_THREADS:2 -OMP_NUM_THREADS:2 -command: ../src/molds < c2h6_pm3_MC.in > temp.dat -command: diff c2h6_pm3_MC.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] - - - -MPI processes: 2 -MKL_NUM_THREADS:4 -OMP_NUM_THREADS:2 -command: mpirun -np 2 ../src/molds c2h6_pm3_MC.in > temp.dat -command: diff c2h6_pm3_MC.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] - - - ---------------------------------------------------- ---------- Test of PM3/CIS-singlet-MC ---------- ---------- Without Davidson for the CIS ---------- ---------------------------------------------------- - - >>> C2H6 <<< - -MPI processes: 1 -MKL_NUM_THREADS:1 -OMP_NUM_THREADS:1 -command: ../src/molds < c2h6_pm3_directCIS_singlet_MC.in > temp.dat -command: diff c2h6_pm3_directCIS_singlet_MC.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] - - - -MPI processes: 1 -MKL_NUM_THREADS:2 -OMP_NUM_THREADS:2 -command: ../src/molds < c2h6_pm3_directCIS_singlet_MC.in > temp.dat -command: diff c2h6_pm3_directCIS_singlet_MC.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] - - - -MPI processes: 2 -MKL_NUM_THREADS:4 -OMP_NUM_THREADS:2 -command: mpirun -np 2 ../src/molds c2h6_pm3_directCIS_singlet_MC.in > temp.dat -command: diff c2h6_pm3_directCIS_singlet_MC.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] - - - ------------------------------------------------- ----------- Test of PM3/PDDG/RPMD ------------- ------------------------------------------------- - - >>> C2H6 <<< - -MPI processes: 1 -MKL_NUM_THREADS:1 -OMP_NUM_THREADS:1 -command: ../src/molds < c2h6_pm3pddg_rpmd.in > temp.dat -command: diff c2h6_pm3pddg_rpmd.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] -< Error 5.540741e-10 1.507724e-08 -> Error 5.539533e-10 1.507396e-08 -< Error 2.215110e-09 6.027669e-08 -> Error 2.215103e-09 6.027650e-08 -< Error 4.979285e-09 1.354943e-07 -> Error 4.979221e-09 1.354926e-07 -< Error 8.839990e-09 2.405503e-07 -> Error 8.840054e-09 2.405520e-07 -< Error 1.378834e-08 3.752030e-07 -> Error 1.378834e-08 3.752028e-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 5.539533e-10 1.507396e-08 -< Error 2.215110e-09 6.027669e-08 -> Error 2.215103e-09 6.027650e-08 -< Error 4.979285e-09 1.354943e-07 -> Error 4.979221e-09 1.354926e-07 -< Error 8.839990e-09 2.405503e-07 -> Error 8.840054e-09 2.405520e-07 -< Error 1.378834e-08 3.752030e-07 -> Error 1.378834e-08 3.752028e-07 - - - -MPI processes: 2 -MKL_NUM_THREADS:4 -OMP_NUM_THREADS:2 -command: mpirun -np 2 ../src/molds c2h6_pm3pddg_rpmd.in > temp.dat -command: diff c2h6_pm3pddg_rpmd.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] -< Error 5.540741e-10 1.507724e-08 -> Error 5.539533e-10 1.507396e-08 -< Error 2.215110e-09 6.027669e-08 -> Error 2.215103e-09 6.027650e-08 -< Error 4.979285e-09 1.354943e-07 -> Error 4.979213e-09 1.354924e-07 -< Error 8.839990e-09 2.405503e-07 -> Error 8.840047e-09 2.405518e-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 1.352163e-11 3.679452e-10 -< Error 6.147616e-11 1.672865e-09 -> Error 6.143352e-11 1.671705e-09 -< Error 1.656701e-10 4.508150e-09 -> Error 1.656630e-10 4.507957e-09 -< Error 3.619363e-10 9.848866e-09 -> Error 3.619220e-10 9.848479e-09 -< Error 6.995009e-10 1.903454e-08 -> Error 6.995080e-10 1.903473e-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 1.352163e-11 3.679452e-10 -< Error 6.147616e-11 1.672865e-09 -> Error 6.143352e-11 1.671705e-09 -< Error 1.656701e-10 4.508150e-09 -> Error 1.656630e-10 4.507957e-09 -< Error 3.619363e-10 9.848866e-09 -> Error 3.619220e-10 9.848479e-09 -< Error 6.995009e-10 1.903454e-08 -> Error 6.995080e-10 1.903473e-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 1.352163e-11 3.679452e-10 -< Error 6.147616e-11 1.672865e-09 -> Error 6.143352e-11 1.671705e-09 -< Error 1.656701e-10 4.508150e-09 -> Error 1.656630e-10 4.507957e-09 -< Error 3.619363e-10 9.848866e-09 -> Error 3.619007e-10 9.847899e-09 -< Error 6.995009e-10 1.903454e-08 -> Error 6.995080e-10 1.903473e-08 - - - -------------------------------------------- ------------- Test of PM3-D/HF ------------- -------------------------------------------- - - >>> C2H6 <<< - -MPI processes: 1 -MKL_NUM_THREADS:1 -OMP_NUM_THREADS:1 -command: ../src/molds < c2h6_pm3d.in > temp.dat -command: diff c2h6_pm3d.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] - - - -MPI processes: 1 -MKL_NUM_THREADS:2 -OMP_NUM_THREADS:2 -command: ../src/molds < c2h6_pm3d.in > temp.dat -command: diff c2h6_pm3d.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] - - - -MPI processes: 2 -MKL_NUM_THREADS:4 -OMP_NUM_THREADS:2 -command: mpirun -np 2 ../src/molds c2h6_pm3d.in > temp.dat -command: diff c2h6_pm3d.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] - - - ---------------------------------------------------- ------- Test of vdw correction in PM3/HF --------- ---------------------------------------------------- - - >>> C2H6 <<< - -MPI processes: 1 -MKL_NUM_THREADS:1 -OMP_NUM_THREADS:1 -command: ../src/molds < c2h6_pm3_vdw.in > temp.dat -command: diff c2h6_pm3_vdw.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] - - - -MPI processes: 1 -MKL_NUM_THREADS:2 -OMP_NUM_THREADS:2 -command: ../src/molds < c2h6_pm3_vdw.in > temp.dat -command: diff c2h6_pm3_vdw.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] - - - -MPI processes: 2 -MKL_NUM_THREADS:4 -OMP_NUM_THREADS:2 -command: mpirun -np 2 ../src/molds c2h6_pm3_vdw.in > temp.dat -command: diff c2h6_pm3_vdw.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] - - - ---------------------------------------------------- ----- Test of vdw correction in PM3/HF-Force ----- ---------------------------------------------------- - - >>> C2H6 <<< - -MPI processes: 1 -MKL_NUM_THREADS:1 -OMP_NUM_THREADS:1 -command: ../src/molds < c2h6_pm3_vdw_force.in > temp.dat -command: diff c2h6_pm3_vdw_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] -< Error: 1.999307e-10 5.440436e-09 -> Error: 1.999236e-10 5.440242e-09 -< Error: 7.976322e-10 2.170485e-08 -> Error: 7.976251e-10 2.170466e-08 -< Error: 1.806463e-09 4.915674e-08 -> Error: 1.806626e-09 4.916119e-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: 1.999307e-10 5.440436e-09 -> Error: 1.999236e-10 5.440242e-09 -< Error: 7.976322e-10 2.170485e-08 -> Error: 7.976251e-10 2.170466e-08 -< Error: 1.806463e-09 4.915674e-08 -> Error: 1.806626e-09 4.916119e-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: 1.999307e-10 5.440436e-09 -> Error: 1.999236e-10 5.440242e-09 -< Error: 7.976322e-10 2.170485e-08 -> Error: 7.976251e-10 2.170466e-08 -< Error: 1.806463e-09 4.915674e-08 -> Error: 1.806626e-09 4.916119e-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 ^[\<\>] - - - -MPI processes: 1 -MKL_NUM_THREADS:2 -OMP_NUM_THREADS:2 -command: ../src/molds < c2h6-h2o-cluster_pm3pddg_freq.in > temp.dat -command: diff c2h6-h2o-cluster_pm3pddg_freq.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] - - - -MPI processes: 2 -MKL_NUM_THREADS:4 -OMP_NUM_THREADS:2 -command: mpirun -np 2 ../src/molds c2h6-h2o-cluster_pm3pddg_freq.in > temp.dat -command: diff c2h6-h2o-cluster_pm3pddg_freq.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] - - - -------------------------------------------- ------ Test of PM3-D/HF/FREQUENCIES ---- -------------------------------------------- - - >>> C2H6 NH3 cluster <<< - -MPI processes: 1 -MKL_NUM_THREADS:1 -OMP_NUM_THREADS:1 -command: ../src/molds < c2h6-nh3-cluster_pm3d_freq.in > temp.dat -command: diff c2h6-nh3-cluster_pm3d_freq.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] - - - -MPI processes: 1 -MKL_NUM_THREADS:2 -OMP_NUM_THREADS:2 -command: ../src/molds < c2h6-nh3-cluster_pm3d_freq.in > temp.dat -command: diff c2h6-nh3-cluster_pm3d_freq.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] - - - -MPI processes: 2 -MKL_NUM_THREADS:4 -OMP_NUM_THREADS:2 -command: mpirun -np 2 ../src/molds c2h6-nh3-cluster_pm3d_freq.in > temp.dat -command: diff c2h6-nh3-cluster_pm3d_freq.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] - - - ---------------------------------------------------- ------------ Test of limitation of Heap ---------- ---------------------------------------------------- - - >>> C2H6 <<< - -MPI processes: 1 -MKL_NUM_THREADS:1 -OMP_NUM_THREADS:1 -command: ../src/molds < c2h6_mndo_directCIS_singlet_force_heap_limit.in > temp.dat -command: diff c2h6_mndo_directCIS_singlet_force_heap_limit.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] -< ./molds(_ZN10MolDS_base14MolDSException12GetBacktraceEi+0x61) [0x4a3cc1] -< ./molds(_ZN10MolDS_base14MolDSExceptionC1ESs+0xb2) [0x4a2d4a] -< ./molds(_ZNK10MolDS_base13MallocerFreer14CheckLimitHeapEd+0x2e5) [0x4b2dcf] -< ./molds(_ZNK10MolDS_base13MallocerFreer6MallocIdEEvPPT_m+0x58) [0x4b942c] -< ./molds(_ZNK10MolDS_base13MallocerFreer6MallocIdEEvPPPT_mm+0xc1) [0x4b8fdd] -< ./molds(_ZNK10MolDS_base13MallocerFreer6MallocIdEEvPPPPT_mmm+0xda) [0x51822e] -< ./molds(_ZNK10MolDS_base13MallocerFreer6MallocIdEEvPPPPPT_mmmm+0xf3) [0x517ba7] -< ./molds(_ZNK10MolDS_base13MallocerFreer6MallocIdEEvPPPPPPT_mmmmm+0x102) [0x58bba2] -< ./molds(_ZNK10MolDS_base13MallocerFreer6MallocIdEEvPPPPPPPT_mmmmmm+0x10e) [0x58b47a] -< ./molds(_ZN10MolDS_mndo4Mndo11SetMoleculeEPN10MolDS_base8MoleculeE+0xc1) [0x58dba1] -< ./molds(_ZN8MolDS_md2MD4DoMDEv+0x14c) [0x5d2c72] -< ./molds(_ZNK10MolDS_base5MolDS4DoMDEPNS_8MoleculeEPb+0x16e) [0x5f0c8c] -< ./molds(_ZN10MolDS_base5MolDS3RunEiPPc+0x394) [0x5f0094] -< ./molds(main+0x6e2) [0x5f2ff6] -< /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xed) [0x7f234416d76d] -< ./molds() [0x48f4f9] -> ../src/molds(+0x1878c) [0xaaaad764878c] -> ../src/molds(+0x188c0) [0xaaaad76488c0] -> ../src/molds(+0x225e8) [0xaaaad76525e8] -> ../src/molds(+0x34588) [0xaaaad7664588] -> ../src/molds(+0x6e370) [0xaaaad769e370] -> ../src/molds(+0x6e6a0) [0xaaaad769e6a0] -> ../src/molds(+0xc13ac) [0xaaaad76f13ac] -> ../src/molds(+0xc17e0) [0xaaaad76f17e0] -> ../src/molds(+0xc08d0) [0xaaaad76f08d0] -> ../src/molds(+0xc77e4) [0xaaaad76f77e4] -> ../src/molds(+0xe0f70) [0xaaaad7710f70] -> ../src/molds(+0xe2094) [0xaaaad7712094] -> ../src/molds(+0x16b98) [0xaaaad7646b98] -> /lib/aarch64-linux-gnu/libc.so.6(+0x2229c) [0xffff9235229c] -> /lib/aarch64-linux-gnu/libc.so.6(__libc_start_main+0x9c) [0xffff9235237c] -> ../src/molds(+0x16e30) [0xaaaad7646e30] - - - -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(+0x1878c) [0xaaaad083878c] -> ../src/molds(+0x188c0) [0xaaaad08388c0] -> ../src/molds(+0x225e8) [0xaaaad08425e8] -> ../src/molds(+0x34588) [0xaaaad0854588] -> ../src/molds(+0x6e370) [0xaaaad088e370] -> ../src/molds(+0x6e6a0) [0xaaaad088e6a0] -> ../src/molds(+0xc13ac) [0xaaaad08e13ac] -> ../src/molds(+0xc17e0) [0xaaaad08e17e0] -> ../src/molds(+0xc08d0) [0xaaaad08e08d0] -> ../src/molds(+0xc77e4) [0xaaaad08e77e4] -> ../src/molds(+0xe0f70) [0xaaaad0900f70] -> ../src/molds(+0xe2094) [0xaaaad0902094] -> ../src/molds(+0x16b98) [0xaaaad0836b98] -> /lib/aarch64-linux-gnu/libc.so.6(+0x2229c) [0xffffafd8229c] -> /lib/aarch64-linux-gnu/libc.so.6(__libc_start_main+0x9c) [0xffffafd8237c] -> ../src/molds(+0x16e30) [0xaaaad0836e30] - - - -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/ @@ -5258,8 +2774,8 @@ dh_gencontrol dh_md5sums dh_builddeb -dpkg-deb: building package 'molds' in '../molds_0.3.1-2_arm64.deb'. dpkg-deb: building package 'molds-dbgsym' in '../molds-dbgsym_0.3.1-2_arm64.deb'. +dpkg-deb: building package 'molds' in '../molds_0.3.1-2_arm64.deb'. dpkg-genbuildinfo --build=binary -O../molds_0.3.1-2_arm64.buildinfo dpkg-genchanges --build=binary -O../molds_0.3.1-2_arm64.changes dpkg-genchanges: info: binary-only upload (no source code included) @@ -5267,12 +2783,14 @@ dpkg-buildpackage: info: binary-only upload (no source included) dpkg-genchanges: info: not including original source code in upload I: copying local configuration +I: user script /srv/workspace/pbuilder/2457096/tmp/hooks/B01_cleanup starting +I: user script /srv/workspace/pbuilder/2457096/tmp/hooks/B01_cleanup finished I: unmounting dev/ptmx filesystem I: unmounting dev/pts filesystem I: unmounting dev/shm filesystem I: unmounting proc filesystem I: unmounting sys filesystem I: cleaning the build env -I: removing directory /srv/workspace/pbuilder/267288 and its subdirectories -I: Current time: Wed Dec 30 12:12:05 -12 2026 -I: pbuilder-time-stamp: 1798675925 +I: removing directory /srv/workspace/pbuilder/2457096 and its subdirectories +I: Current time: Fri Nov 28 07:50:51 +14 2025 +I: pbuilder-time-stamp: 1764265851