Diff of the two buildlogs: -- --- b1/build.log 2025-03-11 11:29:48.261622272 +0000 +++ b2/build.log 2025-03-11 11:32:27.562472639 +0000 @@ -1,6 +1,6 @@ I: pbuilder: network access will be disabled during build -I: Current time: Mon Mar 10 23:25:10 -12 2025 -I: pbuilder-time-stamp: 1741692310 +I: Current time: Tue Apr 14 07:52:52 +14 2026 +I: pbuilder-time-stamp: 1776102772 I: Building the build Environment I: extracting base tarball [/var/cache/pbuilder/unstable-reproducible-base.tgz] I: copying local configuration @@ -27,54 +27,86 @@ 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/2072/tmp/hooks/D02_print_environment starting +I: user script /srv/workspace/pbuilder/958/tmp/hooks/D01_modify_environment starting +debug: Running on ionos6-i386. +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 Apr 13 17:53 /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/958/tmp/hooks/D01_modify_environment finished +I: user script /srv/workspace/pbuilder/958/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='i386' - DEBIAN_FRONTEND='noninteractive' - DEB_BUILD_OPTIONS='buildinfo=+all reproducible=+all parallel=11 ' - DISTRIBUTION='unstable' - HOME='/root' - HOST_ARCH='i386' + BASH=/bin/sh + BASHOPTS=checkwinsize:cmdhist:complete_fullquote:extquote:force_fignore:globasciiranges:globskipdots:hostcomplete:interactive_comments:patsub_replacement:progcomp:promptvars:sourcepath + BASH_ALIASES=() + BASH_ARGC=() + BASH_ARGV=() + BASH_CMDS=() + BASH_LINENO=([0]="12" [1]="0") + BASH_LOADABLES_PATH=/usr/local/lib/bash:/usr/lib/bash:/opt/local/lib/bash:/usr/pkg/lib/bash:/opt/pkg/lib/bash:. + BASH_SOURCE=([0]="/tmp/hooks/D02_print_environment" [1]="/tmp/hooks/D02_print_environment") + BASH_VERSINFO=([0]="5" [1]="2" [2]="37" [3]="1" [4]="release" [5]="i686-pc-linux-gnu") + BASH_VERSION='5.2.37(1)-release' + BUILDDIR=/build/reproducible-path + BUILDUSERGECOS='second user,second room,second work-phone,second home-phone,second other' + BUILDUSERNAME=pbuilder2 + BUILD_ARCH=i386 + DEBIAN_FRONTEND=noninteractive + DEB_BUILD_OPTIONS='buildinfo=+all reproducible=+all parallel=21 ' + DIRSTACK=() + DISTRIBUTION=unstable + EUID=0 + FUNCNAME=([0]="Echo" [1]="main") + GROUPS=() + HOME=/root + HOSTNAME=i-capture-the-hostname + HOSTTYPE=i686 + HOST_ARCH=i386 IFS=' ' - INVOCATION_ID='a0f24771bab24297bf2973bb4cb8054f' - LANG='C' - LANGUAGE='en_US:en' - LC_ALL='C' - LD_LIBRARY_PATH='/usr/lib/libeatmydata' - LD_PRELOAD='libeatmydata.so' - MAIL='/var/mail/root' - OPTIND='1' - PATH='/usr/sbin:/usr/bin:/sbin:/bin:/usr/games' - PBCURRENTCOMMANDLINEOPERATION='build' - PBUILDER_OPERATION='build' - PBUILDER_PKGDATADIR='/usr/share/pbuilder' - PBUILDER_PKGLIBDIR='/usr/lib/pbuilder' - PBUILDER_SYSCONFDIR='/etc' - PPID='2072' - PS1='# ' - PS2='> ' + INVOCATION_ID=490ce7d155d04d45b887830e85a795e9 + LANG=C + LANGUAGE=de_CH:de + LC_ALL=C + LD_LIBRARY_PATH=/usr/lib/libeatmydata + LD_PRELOAD=libeatmydata.so + MACHTYPE=i686-pc-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=958 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.Tv39EKRH/pbuilderrc_tsnh --distribution unstable --hookdir /etc/pbuilder/first-build-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/unstable-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/r-b-build.Tv39EKRH/b1 --logfile b1/build.log molds_0.3.1-2.dsc' - SUDO_GID='112' - SUDO_UID='107' - SUDO_USER='jenkins' - TERM='unknown' - TZ='/usr/share/zoneinfo/Etc/GMT+12' - USER='root' - _='/usr/bin/systemd-run' - http_proxy='http://46.16.76.132:3128' + 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.Tv39EKRH/pbuilderrc_JcGW --distribution unstable --hookdir /etc/pbuilder/rebuild-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/unstable-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/r-b-build.Tv39EKRH/b2 --logfile b2/build.log molds_0.3.1-2.dsc' + SUDO_GID=112 + SUDO_UID=107 + SUDO_USER=jenkins + TERM=unknown + TZ=/usr/share/zoneinfo/Etc/GMT-14 + UID=0 + USER=root + _='I: set' + http_proxy=http://213.165.73.152:3128 I: uname -a - Linux ionos2-i386 6.1.0-31-amd64 #1 SMP PREEMPT_DYNAMIC Debian 6.1.128-1 (2025-02-07) x86_64 GNU/Linux + Linux i-capture-the-hostname 6.1.0-31-amd64 #1 SMP PREEMPT_DYNAMIC Debian 6.1.128-1 (2025-02-07) x86_64 GNU/Linux I: ls -l /bin - lrwxrwxrwx 1 root root 7 Mar 4 11:20 /bin -> usr/bin -I: user script /srv/workspace/pbuilder/2072/tmp/hooks/D02_print_environment finished + lrwxrwxrwx 1 root root 7 Mar 4 2025 /bin -> usr/bin +I: user script /srv/workspace/pbuilder/958/tmp/hooks/D02_print_environment finished -> Attempting to satisfy build-dependencies -> Creating pbuilder-satisfydepends-dummy package Package: pbuilder-satisfydepends-dummy @@ -230,7 +262,7 @@ Get: 96 http://deb.debian.org/debian unstable/main i386 libruby3.3 i386 3.3.7-1 [6385 kB] Get: 97 http://deb.debian.org/debian unstable/main i386 libruby i386 1:3.3+b1 [5436 B] Get: 98 http://deb.debian.org/debian unstable/main i386 mpi-default-bin i386 1.18 [2576 B] -Fetched 74.9 MB in 2s (43.6 MB/s) +Fetched 74.9 MB in 1s (52.3 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 ... 19769 files and directories currently installed.) @@ -660,7 +692,11 @@ 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/958/tmp/hooks/A99_set_merged_usr starting +Not re-configuring usrmerge for unstable +I: user script /srv/workspace/pbuilder/958/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 @@ -673,7 +709,7 @@ make[1]: Entering directory '/build/reproducible-path/molds-0.3.1' mkdir -p src/obj dh_auto_clean --sourcedirectory=src -- -f Makefile_GNU clean - cd src && make -j11 clean -f Makefile_GNU clean + cd src && make -j21 clean -f Makefile_GNU clean make[2]: Entering directory '/build/reproducible-path/molds-0.3.1/src' rm -f obj/Enums.o obj/PrintController.o obj/MolDSException.o obj/MallocerFreer.o obj/MpiProcess.o obj/AsyncCommunicator.o obj/Blas.o obj/Lapack.o obj/Utilities.o obj/MathUtilities.o obj/EularAngle.o obj/Parameters.o obj/Atom.o obj/Hatom.o obj/Liatom.o obj/Catom.o obj/Natom.o obj/Oatom.o obj/Satom.o obj/EnvironmentalPointCharge.o obj/AtomFactory.o obj/Molecule.o obj/InputParser.o obj/GTOExpansionSTO.o obj/RealSphericalHarmonicsIndex.o obj/MOLogger.o obj/DensityLogger.o obj/HoleDensityLogger.o obj/ParticleDensityLogger.o obj/Cndo2.o obj/Indo.o obj/ZindoS.o obj/Mndo.o obj/Am1.o obj/Am1D.o obj/Pm3.o obj/Pm3D.o obj/Pm3Pddg.o obj/ElectronicStructureFactory.o obj/MD.o obj/MC.o obj/RPMD.o obj/NASCO.o obj/Optimizer.o obj/ConjugateGradient.o obj/SteepestDescent.o obj/BFGS.o obj/GEDIIS.o obj/OptimizerFactory.o obj/MolDS.o obj/Main.o molds obj/objfile.dep make[2]: Nothing to be done for 'clean'. @@ -689,7 +725,7 @@ make[1]: Entering directory '/build/reproducible-path/molds-0.3.1' mkdir -p src/obj dh_auto_build --sourcedirectory=src -- -f Makefile_GNU - cd src && make -j11 "INSTALL=install --strip-program=true" -f Makefile_GNU + cd src && make -j21 "INSTALL=install --strip-program=true" -f Makefile_GNU make[2]: Entering directory '/build/reproducible-path/molds-0.3.1/src' mpicxx -MM base/Enums.cpp base/PrintController.cpp base/MolDSException.cpp base/MallocerFreer.cpp mpi/MpiProcess.cpp mpi/AsyncCommunicator.cpp wrappers/Blas.cpp wrappers/Lapack.cpp base/Utilities.cpp base/MathUtilities.cpp base/EularAngle.cpp base/Parameters.cpp base/atoms/Atom.cpp base/atoms/Hatom.cpp base/atoms/Liatom.cpp base/atoms/Catom.cpp base/atoms/Natom.cpp base/atoms/Oatom.cpp base/atoms/Satom.cpp base/atoms/mm/EnvironmentalPointCharge.cpp base/factories/AtomFactory.cpp base/Molecule.cpp base/InputParser.cpp base/GTOExpansionSTO.cpp base/RealSphericalHarmonicsIndex.cpp base/loggers/MOLogger.cpp base/loggers/DensityLogger.cpp base/loggers/HoleDensityLogger.cpp base/loggers/ParticleDensityLogger.cpp cndo/Cndo2.cpp indo/Indo.cpp zindo/ZindoS.cpp mndo/Mndo.cpp am1/Am1.cpp am1/Am1D.cpp pm3/Pm3.cpp pm3/Pm3D.cpp pm3/Pm3Pddg.cpp base/factories/ElectronicStructureFactory.cpp md/MD.cpp mc/MC.cpp rpmd/RPMD.cpp nasco/NASCO.cpp optimization/Optimizer.cpp optimization/ConjugateGradient.cpp optimization/SteepestDescent.cpp optimization/BFGS.cpp optimization/GEDIIS.cpp base/factories/OptimizerFactory.cpp base/MolDS.cpp Main.cpp -I/usr/include/mpi -I/usr/lib/openblas-base//include/ | sed 's/^\([^ ]\)/obj\/\1/g' | sed 's/\($*\)\.o[ :]*/\1.o : /g' > obj/objfile.dep mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Enums.o base/Enums.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -Wformat -Werror=format-security -fopenmp -c @@ -704,10 +740,56 @@ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/MathUtilities.o base/MathUtilities.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -Wformat -Werror=format-security -fopenmp -c mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/EularAngle.o base/EularAngle.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -Wformat -Werror=format-security -fopenmp -c mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Parameters.o base/Parameters.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -Wformat -Werror=format-security -fopenmp -c +mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Atom.o base/atoms/Atom.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -Wformat -Werror=format-security -fopenmp -c +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 -Wformat -Werror=format-security -fopenmp -c +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 -Wformat -Werror=format-security -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 -Wformat -Werror=format-security -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 -Wformat -Werror=format-security -fopenmp -c +mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Oatom.o base/atoms/Oatom.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -Wformat -Werror=format-security -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 -Wformat -Werror=format-security -fopenmp -c +mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/EnvironmentalPointCharge.o base/atoms/mm/EnvironmentalPointCharge.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -Wformat -Werror=format-security -fopenmp -c +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 -Wformat -Werror=format-security -fopenmp -c +mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Molecule.o base/Molecule.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -Wformat -Werror=format-security -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;} + | ^~~~~~~~ In file included from base/MallocerFreer.cpp:36: base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;} | ^~~~~~~~ +In file included from base/atoms/mm/EnvironmentalPointCharge.cpp:34: +base/atoms/mm/../../Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] + 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;} + | ^~~~~~~~ +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/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/atoms/Catom.cpp:34: +base/atoms/../Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] + 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;} + | ^~~~~~~~ +In file included from base/atoms/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;} + | ^~~~~~~~ +In file included from base/atoms/Liatom.cpp:34: +base/atoms/../Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] + 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;} + | ^~~~~~~~ +In file included from base/atoms/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;} + | ^~~~~~~~ base/MolDSException.cpp: In member function 'void MolDS_base::MolDSException::GetBacktrace(int)': base/MolDSException.cpp:61:26: warning: comparison of integer expressions of different signedness: 'size_t' {aka 'unsigned int'} and 'int' [-Wsign-compare] 61 | if(this->backtraceSize==bufsize){ @@ -716,6 +798,15 @@ base/MolDSException.cpp:113:24: warning: comparison of integer expressions of different signedness: 'int' and 'const size_t' {aka 'const unsigned int'} [-Wsign-compare] 113 | for(int i = 0; i < this->backtraceSize; i++){ | ~~^~~~~~~~~~~~~~~~~~~~~ +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 -Wformat -Werror=format-security -fopenmp -c +base/atoms/Atom.cpp: In constructor 'MolDS_base_atoms::Atom::Atom(int)': +base/atoms/Atom.cpp:53:20: warning: catching polymorphic type 'class std::exception' by value [-Wcatch-value=] + 53 | catch(exception ex){ + | ^~ +base/atoms/Atom.cpp: In member function 'double MolDS_base_atoms::Atom::GetAtomicBasisValue(double, double, double, int, MolDS_base::TheoryType) const': +base/atoms/Atom.cpp:181:27: warning: comparison of integer expressions of different signedness: 'std::vector::size_type' {aka 'unsigned int'} and 'int' [-Wsign-compare] + 181 | if(this->valence.size()<=valenceIndex){ + | ~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~ 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); @@ -805,158 +896,40 @@ base/MolDSException.cpp:136:21: warning: comparison of integer expressions of different signedness: 'int' and 'size_t' {aka 'unsigned int'} [-Wsign-compare] 136 | for(int i = 0; i < this->backtraceSize; i++){ | ~~^~~~~~~~~~~~~~~~~~~~~ -In file included from base/Parameters.cpp:39: -base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] - 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;} - | ^~~~~~~~ -mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/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 -Wformat -Werror=format-security -fopenmp -c -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 -Wformat -Werror=format-security -fopenmp -c -wrappers/Blas.cpp: In member function 'void MolDS_wrappers::Blas::Dsymv(MolDS_wrappers::molds_blas_int, const double* const*, const double*, double*) const': -wrappers/Blas.cpp:203:9: warning: unused variable 'isColumnMajorMatrixA' [-Wunused-variable] - 203 | bool isColumnMajorMatrixA = false; // because, in general, C/C++ style is row-major. - | ^~~~~~~~~~~~~~~~~~~~ -wrappers/Blas.cpp: In member function 'void MolDS_wrappers::Blas::Dgemmm(bool, bool, bool, MolDS_wrappers::molds_blas_int, MolDS_wrappers::molds_blas_int, MolDS_wrappers::molds_blas_int, MolDS_wrappers::molds_blas_int, double, const double* const*, const double* const*, const double* const*, double, double**) const': -wrappers/Blas.cpp:451:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] - 451 | catch(MolDSException ex){ - | ^~ -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 'unsigned int'} [-Wsign-compare] - 89 | for(int n = 0; n < str.length(); n++ ){ - | ~~^~~~~~~~~~~~~~ -In file included from wrappers/Blas.cpp:32: -wrappers/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T***, size_t, size_t) const [with T = double; size_t = unsigned int]': -wrappers/Blas.cpp:440:51: required from here - 440 | MallocerFreer::GetInstance()->Malloc(&matrixBC, k, n); - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~ -wrappers/../base/MallocerFreer.h:77:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] - 77 | catch(MolDSException ex){ - | ^~ -wrappers/Lapack.cpp: In member function 'MolDS_wrappers::molds_lapack_int MolDS_wrappers::Lapack::Dsyevd(double**, double*, MolDS_wrappers::molds_lapack_int, bool)': -wrappers/Lapack.cpp:131:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] - 131 | catch(MolDSException ex){ - | ^~ -wrappers/Lapack.cpp: In member function 'MolDS_wrappers::molds_lapack_int MolDS_wrappers::Lapack::Dgetrs(double**, double**, MolDS_wrappers::molds_lapack_int, MolDS_wrappers::molds_lapack_int) const': -wrappers/Lapack.cpp:243:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] - 243 | catch(MolDSException ex){ - | ^~ -In file included from wrappers/Lapack.cpp:31: -wrappers/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T***, size_t, size_t) const [with T = double; size_t = unsigned int]': -wrappers/Lapack.cpp:119:51: required from here - 119 | MallocerFreer::GetInstance()->Malloc(&tmpMatrix, size, size); - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~ -wrappers/../base/MallocerFreer.h:77:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] - 77 | catch(MolDSException ex){ - | ^~ -mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/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 -Wformat -Werror=format-security -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 -Wformat -Werror=format-security -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 -Wformat -Werror=format-security -fopenmp -c -In file included from base/atoms/Hatom.cpp:35: -base/atoms/../Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] - 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;} - | ^~~~~~~~ -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 -Wformat -Werror=format-security -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 -Wformat -Werror=format-security -fopenmp -c -In file included from base/atoms/Catom.cpp:34: -base/atoms/../Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] - 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;} - | ^~~~~~~~ -In file included from base/atoms/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/Liatom.cpp:34: -base/atoms/../Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] - 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;} - | ^~~~~~~~ -In file included from /usr/include/boost/smart_ptr/detail/requires_cxx11.hpp:9, - from /usr/include/boost/smart_ptr/shared_ptr.hpp:17, - from /usr/include/boost/shared_ptr.hpp:17, - from /usr/include/boost/format/alt_sstream.hpp:22, - from /usr/include/boost/format/internals.hpp:24, - from /usr/include/boost/format.hpp:38, - from mpi/AsyncCommunicator.cpp:26: -/usr/include/boost/bind.hpp:36:1: note: '#pragma message: The practice of declaring the Bind placeholders (_1, _2, ...) in the global namespace is deprecated. Please use + using namespace boost::placeholders, or define BOOST_BIND_GLOBAL_PLACEHOLDERS to retain the current behavior.' - 36 | BOOST_PRAGMA_MESSAGE( - | ^~~~~~~~~~~~~~~~~~~~ -base/atoms/Atom.cpp: In constructor 'MolDS_base_atoms::Atom::Atom(int)': -base/atoms/Atom.cpp:53:20: warning: catching polymorphic type 'class std::exception' by value [-Wcatch-value=] - 53 | catch(exception ex){ - | ^~ -base/atoms/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 'unsigned int'} [-Wsign-compare] - 55 | for(int i=0; ivalence.size();i++){ - | ~^~~~~~~~~~~~~~~~~~~~~ -base/atoms/Atom.cpp: In member function 'double MolDS_base_atoms::Atom::GetAtomicBasisValue(double, double, double, int, MolDS_base::TheoryType) const': -base/atoms/Atom.cpp:181:27: warning: comparison of integer expressions of different signedness: 'std::vector::size_type' {aka 'unsigned int'} and 'int' [-Wsign-compare] - 181 | if(this->valence.size()<=valenceIndex){ - | ~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~ -In file included from base/atoms/Oatom.cpp:34: -base/atoms/../Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] - 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;} - | ^~~~~~~~ -mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/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 -Wformat -Werror=format-security -fopenmp -c -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/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 -Wformat -Werror=format-security -fopenmp -c -mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Molecule.o base/Molecule.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -Wformat -Werror=format-security -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 'unsigned int'} [-Wsign-compare] +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 '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/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 -Wformat -Werror=format-security -fopenmp -c base/atoms/Natom.cpp: In member function 'virtual void MolDS_base_atoms::Natom::SetAtomicParameters()': base/atoms/Natom.cpp:55:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'unsigned int'} [-Wsign-compare] 55 | for(int i=0; ivalence.size();i++){ | ~^~~~~~~~~~~~~~~~~~~~~ -In file included from base/atoms/mm/EnvironmentalPointCharge.cpp:34: -base/atoms/mm/../../Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] - 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;} - | ^~~~~~~~ -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 -Wformat -Werror=format-security -fopenmp -c -base/atoms/Oatom.cpp: In member function 'virtual void MolDS_base_atoms::Oatom::SetAtomicParameters()': -base/atoms/Oatom.cpp:55:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'unsigned int'} [-Wsign-compare] +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 '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/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 -Wformat -Werror=format-security -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 -Wformat -Werror=format-security -fopenmp -c base/atoms/Liatom.cpp: In member function 'virtual void MolDS_base_atoms::Liatom::SetAtomicParameters()': base/atoms/Liatom.cpp:56:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'unsigned int'} [-Wsign-compare] 56 | for(int i=0; ivalence.size();i++){ | ~^~~~~~~~~~~~~~~~~~~~~ -In file included from base/Molecule.cpp:39: +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;} | ^~~~~~~~ +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 'unsigned int'} [-Wsign-compare] + 55 | for(int i=0; ivalence.size();i++){ + | ~^~~~~~~~~~~~~~~~~~~~~ base/atoms/Satom.cpp: In member function 'virtual void MolDS_base_atoms::Satom::SetAtomicParameters()': base/atoms/Satom.cpp:63:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka '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/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 -Wformat -Werror=format-security -fopenmp -c -mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/DensityLogger.o base/loggers/DensityLogger.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -Wformat -Werror=format-security -fopenmp -c -base/atoms/mm/EnvironmentalPointCharge.cpp: In member function 'virtual void MolDS_base_atoms_mm::EnvironmentalPointCharge::SetAtomicParameters()': -base/atoms/mm/EnvironmentalPointCharge.cpp:48:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'unsigned int'} [-Wsign-compare] - 48 | for(int i=0; ivalence.size();i++){ - | ~^~~~~~~~~~~~~~~~~~~~~ -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/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 -Wformat -Werror=format-security -fopenmp -c -mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/ParticleDensityLogger.o base/loggers/ParticleDensityLogger.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -Wformat -Werror=format-security -fopenmp -c -mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Cndo2.o cndo/Cndo2.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -Wformat -Werror=format-security -fopenmp -c -In file included from base/loggers/DensityLogger.cpp:42: -base/loggers/../Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] - 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;} - | ^~~~~~~~ -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/Molecule.cpp: In member function 'void MolDS_base::Molecule::Initialize()': base/Molecule.cpp:167:20: warning: catching polymorphic type 'class std::exception' by value [-Wcatch-value=] 167 | catch(exception ex){ | ^~ +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 -Wformat -Werror=format-security -fopenmp -c base/Molecule.cpp: In member function 'void MolDS_base::Molecule::CalcXyzCOM()': base/Molecule.cpp:312:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'unsigned int'} [-Wsign-compare] 312 | for(int i=0; iatomVect->size(); i++){ @@ -990,6 +963,10 @@ base/Molecule.cpp:424:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'unsigned int'} [-Wsign-compare] 424 | for(int i=0; iatomVect->size(); i++){ | ~^~~~~~~~~~~~~~~~~~~~~~~ +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 'unsigned int'} [-Wsign-compare] + 89 | for(int n = 0; n < str.length(); n++ ){ + | ~~^~~~~~~~~~~~~~ base/Molecule.cpp: In member function 'void MolDS_base::Molecule::CalcTotalNumberValenceElectrons()': base/Molecule.cpp:432:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'unsigned int'} [-Wsign-compare] 432 | for(int i=0; iatomVect->size(); i++){ @@ -1010,10 +987,22 @@ base/Molecule.cpp:492:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'unsigned int'} [-Wsign-compare] 492 | for(int a=0; aepcVect->size(); a++){ | ~^~~~~~~~~~~~~~~~~~~~~~ +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. + | ^~~~~~~~~~~~~~~~~~~~ +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 'unsigned int'} [-Wsign-compare] + 48 | for(int i=0; ivalence.size();i++){ + | ~^~~~~~~~~~~~~~~~~~~~~ base/Molecule.cpp: In member function 'void MolDS_base::Molecule::CalcPrincipalAxes()': base/Molecule.cpp:606:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 606 | catch(MolDSException ex){ | ^~ +wrappers/Blas.cpp: In member function 'void MolDS_wrappers::Blas::Dgemmm(bool, bool, bool, MolDS_wrappers::molds_blas_int, MolDS_wrappers::molds_blas_int, MolDS_wrappers::molds_blas_int, MolDS_wrappers::molds_blas_int, double, const double* const*, const double* const*, const double* const*, double, double**) const': +wrappers/Blas.cpp:451:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] + 451 | catch(MolDSException ex){ + | ^~ base/Molecule.cpp: In member function 'void MolDS_base::Molecule::CalcInertiaTensor(double**, const double*)': base/Molecule.cpp:620:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'unsigned int'} [-Wsign-compare] 620 | for(int a=0; aatomVect->size(); a++){ @@ -1038,6 +1027,14 @@ base/Molecule.cpp:942:37: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 942 | catch(MolDS_base::MolDSException ex){ | ^~ +In file included from wrappers/Blas.cpp:32: +wrappers/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T***, size_t, size_t) const [with T = double; size_t = unsigned int]': +wrappers/Blas.cpp:440:51: required from here + 440 | MallocerFreer::GetInstance()->Malloc(&matrixBC, k, n); + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~ +wrappers/../base/MallocerFreer.h:77:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] + 77 | catch(MolDSException ex){ + | ^~ In file included from base/Molecule.cpp:33: base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T***, size_t, size_t) const [with T = double; size_t = unsigned int]': base/Molecule.cpp:110:51: required from here @@ -1054,11 +1051,27 @@ base/../mpi/MpiProcess.h:69:31: warning: comparison of integer expressions of different signedness: 'MolDS_mpi::molds_mpi_int' {aka 'int'} and 'std::vector::size_type' {aka 'unsigned int'} [-Wsign-compare] 69 | for(molds_mpi_int i=0; irequiresVdWSCF = requires;} + | ^~~~~~~~ In file included from base/loggers/HoleDensityLogger.cpp:40: base/loggers/../Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;} | ^~~~~~~~ -In file included from base/loggers/ParticleDensityLogger.cpp:40: +In file included from base/loggers/DensityLogger.cpp:42: base/loggers/../Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;} | ^~~~~~~~ @@ -1090,10 +1103,50 @@ base/InputParser.cpp:1897:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector >::size_type' {aka 'unsigned int'} [-Wsign-compare] 1897 | for(int i=0; irequiresVdWSCF = requires;} + | ^~~~~~~~ +In file included from am1/Am1D.cpp:35: +am1/../base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] + 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;} + | ^~~~~~~~ +In file included from /usr/include/boost/smart_ptr/detail/requires_cxx11.hpp:9, + from /usr/include/boost/smart_ptr/shared_ptr.hpp:17, + from /usr/include/boost/shared_ptr.hpp:17, + from /usr/include/boost/format/alt_sstream.hpp:22, + from /usr/include/boost/format/internals.hpp:24, + from /usr/include/boost/format.hpp:38, + from mpi/AsyncCommunicator.cpp:26: +/usr/include/boost/bind.hpp:36:1: note: '#pragma message: The practice of declaring the Bind placeholders (_1, _2, ...) in the global namespace is deprecated. Please use + using namespace boost::placeholders, or define BOOST_BIND_GLOBAL_PLACEHOLDERS to retain the current behavior.' + 36 | BOOST_PRAGMA_MESSAGE( + | ^~~~~~~~~~~~~~~~~~~~ +In file included from am1/Am1.cpp:35: +am1/../base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] + 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;} + | ^~~~~~~~ +In file included from cndo/Cndo2.cpp:46: +cndo/../base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] + 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;} + | ^~~~~~~~ +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 -Wformat -Werror=format-security -fopenmp -c +In file included from pm3/Pm3.cpp:35: +pm3/../base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] + 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;} + | ^~~~~~~~ +In file included from pm3/Pm3D.cpp:35: +pm3/../base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] + 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;} + | ^~~~~~~~ +mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/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 -Wformat -Werror=format-security -fopenmp -c +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 'unsigned int'} [-Wsign-compare] 96 | for(int i=0; irequiresVdWSCF = requires;} - | ^~~~~~~~ +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 -Wformat -Werror=format-security -fopenmp -c +mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/MC.o mc/MC.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -Wformat -Werror=format-security -fopenmp -c 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 'unsigned int'} [-Wsign-compare] 111 | for(int n=0; nrequiresVdWSCF = requires;} + | ^~~~~~~~ In file included from base/loggers/DensityLogger.cpp:36: base/loggers/../MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T*****, size_t, size_t, size_t, size_t) const [with T = double; size_t = unsigned int]': base/loggers/DensityLogger.cpp:216:48: required from here @@ -1197,28 +1252,18 @@ base/loggers/../MallocerFreer.h:77:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 77 | 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;} - | ^~~~~~~~ -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 -Wformat -Werror=format-security -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 -Wformat -Werror=format-security -fopenmp -c -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;} - | ^~~~~~~~ -In file included from am1/Am1D.cpp:35: -am1/../base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] - 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;} - | ^~~~~~~~ -In file included from pm3/Pm3.cpp:35: -pm3/../base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] +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;} | ^~~~~~~~ +wrappers/Lapack.cpp: In member function 'MolDS_wrappers::molds_lapack_int MolDS_wrappers::Lapack::Dsyevd(double**, double*, MolDS_wrappers::molds_lapack_int, bool)': +wrappers/Lapack.cpp:131:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] + 131 | catch(MolDSException ex){ + | ^~ +wrappers/Lapack.cpp: In member function 'MolDS_wrappers::molds_lapack_int MolDS_wrappers::Lapack::Dgetrs(double**, double**, MolDS_wrappers::molds_lapack_int, MolDS_wrappers::molds_lapack_int) const': +wrappers/Lapack.cpp:243:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] + 243 | catch(MolDSException ex){ + | ^~ indo/Indo.cpp: In member function 'virtual double MolDS_indo::Indo::GetMolecularIntegralElement(int, int, int, int, const MolDS_base::Molecule&, const double* const*, const double* const*) const': indo/Indo.cpp:197:10: warning: unused variable 'atomA' [-Wunused-variable] 197 | Atom* atomA; @@ -1226,6 +1271,16 @@ indo/Indo.cpp:198:10: warning: unused variable 'atomB' [-Wunused-variable] 198 | Atom* atomB;; | ^~~~~ +mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/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 -Wformat -Werror=format-security -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 = unsigned int]': +wrappers/Lapack.cpp:119:51: required from here + 119 | MallocerFreer::GetInstance()->Malloc(&tmpMatrix, size, size); + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~ +wrappers/../base/MallocerFreer.h:77:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] + 77 | catch(MolDSException ex){ + | ^~ +mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/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 -Wformat -Werror=format-security -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); @@ -1247,6 +1302,11 @@ am1/Am1.cpp:221:11: warning: unused variable 'alphaB' [-Wunused-variable] 221 | double alphaB = atomB.GetNddoAlpha(this->theory); | ^~~~~~ +mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/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 -Wformat -Werror=format-security -fopenmp -c +In file included from md/MD.cpp:38: +md/../base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] + 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;} + | ^~~~~~~~ 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, @@ -1305,6 +1365,12 @@ 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/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 -Wformat -Werror=format-security -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 -Wformat -Werror=format-security -fopenmp -c +In file included from mc/MC.cpp:38: +mc/../base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] + 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;} + | ^~~~~~~~ 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; @@ -1319,6 +1385,7 @@ cndo/Cndo2.cpp:3877:31: warning: unused variable 'rhsElectronicStructure' [-Wunused-variable] 3877 | const ElectronicStructure* rhsElectronicStructure = this; | ^~~~~~~~~~~~~~~~~~~~~~ +mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/BFGS.o optimization/BFGS.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -Wformat -Werror=format-security -fopenmp -c 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){ @@ -1327,7 +1394,18 @@ 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/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 -Wformat -Werror=format-security -fopenmp -c +mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/GEDIIS.o optimization/GEDIIS.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -Wformat -Werror=format-security -fopenmp -c +mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/OptimizerFactory.o base/factories/OptimizerFactory.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -Wformat -Werror=format-security -fopenmp -c +In file included from /usr/include/boost/smart_ptr/detail/requires_cxx11.hpp:9, + from /usr/include/boost/smart_ptr/shared_ptr.hpp:17, + from /usr/include/boost/shared_ptr.hpp:17, + from /usr/include/boost/format/alt_sstream.hpp:22, + from /usr/include/boost/format/internals.hpp:24, + from /usr/include/boost/format.hpp:38, + from 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 cndo/Cndo2.cpp:36: cndo/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T***, size_t, size_t) const [with T = double; size_t = unsigned int]': cndo/Cndo2.cpp:287:48: required from here @@ -1372,78 +1450,18 @@ cndo/../mpi/MpiProcess.h:69:31: warning: comparison of integer expressions of different signedness: 'MolDS_mpi::molds_mpi_int' {aka 'int'} and 'std::vector::size_type' {aka '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 'int'} and 'std::vector::size_type' {aka '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 'int'} and 'std::vector::size_type' {aka 'unsigned int'} [-Wsign-compare] - 54 | for(molds_mpi_int i=0; i + using namespace boost::placeholders, or define BOOST_BIND_GLOBAL_PLACEHOLDERS to retain the current behavior.' - 36 | BOOST_PRAGMA_MESSAGE( - | ^~~~~~~~~~~~~~~~~~~~ -In file included from /usr/include/boost/smart_ptr/detail/requires_cxx11.hpp:9, - from /usr/include/boost/smart_ptr/shared_ptr.hpp:17, - from /usr/include/boost/shared_ptr.hpp:17, - from /usr/include/boost/format/alt_sstream.hpp:22, - from /usr/include/boost/format/internals.hpp:24, - from /usr/include/boost/format.hpp:38, - from zindo/ZindoS.cpp:30: -/usr/include/boost/bind.hpp:36:1: note: '#pragma message: The practice of declaring the Bind placeholders (_1, _2, ...) in the global namespace is deprecated. Please use + using namespace boost::placeholders, or define BOOST_BIND_GLOBAL_PLACEHOLDERS to retain the current behavior.' - 36 | BOOST_PRAGMA_MESSAGE( - | ^~~~~~~~~~~~~~~~~~~~ zindo/ZindoS.cpp: In member function 'virtual double MolDS_zindo::ZindoS::GetFockDiagElement(const MolDS_base_atoms::Atom&, int, int, const MolDS_base::Molecule&, const double* const*, const double* const*, const double*, const double* const* const* const* const* const*, bool) const': zindo/ZindoS.cpp:265:20: warning: unused variable 'rAB' [-Wunused-variable] 265 | double rAB = molecule.GetDistanceAtoms(atomA, atomB); | ^~~ -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); - | ^~~~~~~~~~~~ +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; + | ^~~~~~~~~~~~ zindo/ZindoS.cpp: In member function 'void MolDS_zindo::ZindoS::CalcNishimotoMatagaMatrix(double****, const MolDS_base::Molecule&) const': zindo/ZindoS.cpp:764:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 764 | catch(MolDSException ex){ | ^~ -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){ - | ^~ zindo/ZindoS.cpp: In member function 'virtual void MolDS_zindo::ZindoS::CalcOverlapSingletSDsWithAnotherElectronicStructure(double**, const double* const*) const': zindo/ZindoS.cpp:878:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 878 | catch(MolDSException ex){ @@ -1459,19 +1477,6 @@ zindo/ZindoS.cpp:1248:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 1248 | 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){ - | ^~ zindo/ZindoS.cpp:1095:8: warning: unused variable 'numberOcc' [-Wunused-variable] 1095 | int numberOcc = this->molecule->GetTotalNumberValenceElectrons()/2; | ^~~~~~~~~ @@ -1485,43 +1490,15 @@ zindo/ZindoS.cpp:1452:34: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 1452 | 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 '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){ - | ^~ 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::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){ - | ^~ zindo/ZindoS.cpp:1568:34: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 1568 | catch(MolDSException ex){ | ^~ -mndo/Mndo.cpp: In member function '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 'unsigned int'} [-Wsign-compare] - 2192 | for(int i=0; i::size_type' {aka 'unsigned int'} [-Wsign-compare] - 2194 | if(i::size_type' {aka 'unsigned int'} [-Wsign-compare] 1652 | for(int k=0; ksize(); k++){ @@ -1536,42 +1513,13 @@ zindo/ZindoS.cpp:1728:31: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 1728 | catch(MolDSException ex){ | ^~ -mndo/Mndo.cpp: In member function 'void MolDS_mndo::Mndo::CalcMatrixCPHF(double**, const std::vector&, const std::vector&) const': -mndo/Mndo.cpp:2393:17: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'unsigned int'} [-Wsign-compare] - 2393 | if(i::size_type' {aka 'unsigned int'} [-Wsign-compare] - 2407 | for(int i=0; i::size_type' {aka 'unsigned int'} [-Wsign-compare] - 2410 | for(int j=0; j::size_type' {aka 'unsigned int'} [-Wsign-compare] 1763 | for(int k=0; ksize(); k++){ | ~^~~~~~~~~~~~~~~~~~~ -mndo/Mndo.cpp:2422:27: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka '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 'unsigned int'} [-Wsign-compare] - 2757 | for(int n=0; n::size_type' {aka 'unsigned int'} [-Wsign-compare] - 2770 | for(int n=0; nGetActiveOccCIS(); @@ -1579,15 +1527,6 @@ zindo/ZindoS.cpp:1794:8: warning: unused variable 'numberActiveVir' [-Wunused-variable] 1794 | int numberActiveVir = Parameters::GetInstance()->GetActiveVirCIS(); | ^~~~~~~~~~~~~~~ -mndo/Mndo.cpp:2827:31: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] - 2827 | catch(MolDSException ex){ - | ^~ -mndo/Mndo.cpp:2667:11: warning: unused variable 'firstAOIndexA' [-Wunused-variable] - 2667 | int firstAOIndexA = atomA.GetFirstAOIndex(); - | ^~~~~~~~~~~~~ -mndo/Mndo.cpp:2668:11: warning: unused variable 'lastAOIndexA' [-Wunused-variable] - 2668 | int lastAOIndexA = atomA.GetLastAOIndex(); - | ^~~~~~~~~~~~ zindo/ZindoS.cpp: In member function 'void MolDS_zindo::ZindoS::OutputCISMulliken() const': zindo/ZindoS.cpp:1963:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'unsigned int'} [-Wsign-compare] 1963 | for(int k=0; ksize(); k++){ @@ -1600,21 +1539,10 @@ zindo/ZindoS.cpp:2120:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 2120 | catch(MolDSException ex){ | ^~ -mndo/Mndo.cpp: In member function 'void MolDS_mndo::Mndo::CalcTwoElecsTwoAtomCores(double******, const MolDS_base::Molecule&) const': -mndo/Mndo.cpp:3620:34: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] - 3620 | catch(MolDSException ex){ - | ^~ -mndo/Mndo.cpp:3574:8: warning: unused variable 'mpiHeadRank' [-Wunused-variable] - 3574 | int mpiHeadRank = MolDS_mpi::MpiProcess::GetInstance()->GetHeadRank(); - | ^~~~~~~~~~~ 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){ | ^~ -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:2304:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 2304 | catch(MolDSException ex){ | ^~ @@ -1624,17 +1552,10 @@ zindo/ZindoS.cpp:2134:8: warning: unused variable 'numberVir' [-Wunused-variable] 2134 | int numberVir = Parameters::GetInstance()->GetActiveVirCIS(); | ^~~~~~~~~ -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::CalcCISMatrix(double**) const': zindo/ZindoS.cpp:2402:34: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 2402 | catch(MolDSException ex){ | ^~ -mndo/Mndo.cpp: In member function 'void MolDS_mndo::Mndo::RotateDiatomicTwoElecsTwoCores1stDerivativesToSpaceFrame(double*****, const double* const* const* const*, const double* const*, const double* const* const*) const': -mndo/Mndo.cpp:4284:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] - 4284 | catch(MolDSException ex){ - | ^~ zindo/ZindoS.cpp: In member function 'void MolDS_zindo::ZindoS::CalcEtaMatrixForce(const std::vector&)': zindo/ZindoS.cpp:2730:21: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'unsigned int'} [-Wsign-compare] 2730 | for(int n=0; n::size_type' {aka 'unsigned int'} [-Wsign-compare] 2814 | for(int n=0; nrequiresVdWSCF = requires;} + | ^~~~~~~~ zindo/ZindoS.cpp:3268:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 3268 | catch(MolDSException ex){ | ^~ @@ -1716,12 +1637,48 @@ zindo/ZindoS.cpp:3763:30: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'unsigned int'} [-Wsign-compare] 3763 | for(int n=0; nSend(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 'int'} and 'std::vector::size_type' {aka '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 'int'} and 'std::vector::size_type' {aka 'unsigned int'} [-Wsign-compare] + 54 | for(molds_mpi_int i=0; imolecule->GetDistanceAtoms(atomA, atomB); | ^~~ zindo/ZindoS.cpp:3819:31: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 3819 | catch(MolDSException ex){ | ^~ +In file included from 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;} + | ^~~~~~~~ In file included from zindo/ZindoS.cpp:36: zindo/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Free(T*****, size_t, size_t, size_t, size_t) const [with T = double; size_t = unsigned int]': zindo/ZindoS.cpp:93:49: required from here @@ -1756,6 +1713,7 @@ zindo/../base/MallocerFreer.h:168:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 168 | catch(MolDSException ex){ | ^~ +mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/MolDS.o base/MolDS.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -Wformat -Werror=format-security -fopenmp -c zindo/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T***, size_t, size_t) const [with T = double; size_t = unsigned int]': zindo/ZindoS.cpp:837:51: required from here 837 | MallocerFreer::GetInstance()->Malloc(&tmpMatrix1, numberOcc, numberOcc); @@ -1810,12 +1768,171 @@ zindo/../mpi/MpiProcess.h:110:40: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 110 | catch(MolDS_base::MolDSException ex){ | ^~ -In file included from pm3/Pm3Pddg.cpp:35: -pm3/../base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] +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;} | ^~~~~~~~ -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 -Wformat -Werror=format-security -fopenmp -c -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 -Wformat -Werror=format-security -fopenmp -c +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 = 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 = int]' + 105 | this->AllReduce(values, num, tmpValues, op); + | ~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~ +zindo/ZindoS.cpp:3843:51: required from here + 3843 | MolDS_mpi::MpiProcess::GetInstance()->AllReduce(&this->matrixForce[0][0][0], numTransported, std::plus()); + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +zindo/../mpi/MpiProcess.h:92:31: warning: comparison of integer expressions of different signedness: 'MolDS_mpi::molds_mpi_int' {aka 'int'} and 'std::vector::size_type' {aka 'unsigned int'} [-Wsign-compare] + 92 | for(molds_mpi_int i=0; irequiresVdWSCF = requires;} + | ^~~~~~~~ +In file included from optimization/ConjugateGradient.cpp:38: +optimization/../base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] + 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;} + | ^~~~~~~~ +mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Main.o Main.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -Wformat -Werror=format-security -fopenmp -c +In file included from /usr/include/boost/smart_ptr/detail/requires_cxx11.hpp:9, + from /usr/include/boost/smart_ptr/shared_ptr.hpp:17, + from /usr/include/boost/shared_ptr.hpp:17, + from /usr/include/boost/format/alt_sstream.hpp:22, + from /usr/include/boost/format/internals.hpp:24, + from /usr/include/boost/format.hpp:38, + from 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( + | ^~~~~~~~~~~~~~~~~~~~ +In file included from optimization/BFGS.cpp:43: +optimization/../base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] + 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;} + | ^~~~~~~~ +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){ + | ^~ +In file included from optimization/GEDIIS.cpp:42: +optimization/../base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] + 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;} + | ^~~~~~~~ +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 '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 'unsigned int'} [-Wsign-compare] + 2192 | for(int i=0; i::size_type' {aka '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 'unsigned int'} [-Wsign-compare] + 2393 | if(i::size_type' {aka 'unsigned int'} [-Wsign-compare] + 2407 | for(int i=0; i::size_type' {aka 'unsigned int'} [-Wsign-compare] + 2410 | for(int j=0; j::size_type' {aka '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 'unsigned int'} [-Wsign-compare] + 2757 | for(int n=0; n::size_type' {aka 'unsigned int'} [-Wsign-compare] + 2770 | for(int n=0; nGetHeadRank(); + | ^~~~~~~~~~~ +mndo/Mndo.cpp: In member function 'void MolDS_mndo::Mndo::CalcTwoElecsAtomEpcCores(double******, const MolDS_base::Molecule&) const': +mndo/Mndo.cpp:3742:34: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] + 3742 | catch(MolDSException ex){ + | ^~ +mndo/Mndo.cpp:3693:8: warning: unused variable 'mpiHeadRank' [-Wunused-variable] + 3693 | int mpiHeadRank = MolDS_mpi::MpiProcess::GetInstance()->GetHeadRank(); + | ^~~~~~~~~~~ +In file included from base/factories/OptimizerFactory.cpp:36: +base/factories/../Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] + 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;} + | ^~~~~~~~ +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){ + | ^~ +md/MD.cpp: In member function 'void MolDS_md::MD::DoMD()': +md/MD.cpp:81:11: warning: unused variable 'time' [-Wunused-variable] + 81 | double time = 0.0; + | ^~~~ +md/MD.cpp: In member function 'void MolDS_md::MD::CheckEnableTheoryType(MolDS_base::TheoryType)': +md/MD.cpp:244:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'unsigned int'} [-Wsign-compare] + 244 | for(int i=0; ienableTheoryTypes.size();i++){ + | ~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ In file included from mndo/Mndo.cpp:34: mndo/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Free(T*****, size_t, size_t, size_t, size_t) const [with T = double; size_t = unsigned int]': mndo/Mndo.cpp:95:46: required from here @@ -1902,10 +2019,6 @@ mndo/../mpi/MpiProcess.h:69:31: warning: comparison of integer expressions of different signedness: 'MolDS_mpi::molds_mpi_int' {aka 'int'} and 'std::vector::size_type' {aka 'unsigned int'} [-Wsign-compare] 69 | for(molds_mpi_int i=0; irequiresVdWSCF = requires;} - | ^~~~~~~~ mndo/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T******, size_t, size_t, size_t, size_t, size_t) const [with T = double; size_t = unsigned int]': mndo/Mndo.cpp:1080:48: required from here 1080 | MallocerFreer::GetInstance()->Malloc(diatomicOverlapAOs2ndDerivs, @@ -1944,16 +2057,6 @@ 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::AllReduce(const T*, MolDS_mpi::molds_mpi_int, T*, Op) [with T = double; Op = std::plus; MolDS_mpi::molds_mpi_int = int]': -zindo/../mpi/MpiProcess.h:105:25: required from 'void MolDS_mpi::MpiProcess::AllReduce(T*, MolDS_mpi::molds_mpi_int, Op) [with T = double; Op = std::plus; MolDS_mpi::molds_mpi_int = int]' - 105 | this->AllReduce(values, num, tmpValues, op); - | ~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~ -zindo/ZindoS.cpp:3843:51: required from here - 3843 | MolDS_mpi::MpiProcess::GetInstance()->AllReduce(&this->matrixForce[0][0][0], numTransported, std::plus()); - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -zindo/../mpi/MpiProcess.h:92:31: warning: comparison of integer expressions of different signedness: 'MolDS_mpi::molds_mpi_int' {aka 'int'} and 'std::vector::size_type' {aka 'unsigned int'} [-Wsign-compare] - 92 | for(molds_mpi_int i=0; iMalloc(tmpRotMat1stDerivs, @@ -1985,61 +2088,6 @@ mndo/../mpi/AsyncCommunicator.h:32:11: warning: unused variable 'mpiRank' [-Wunused-variable] 32 | int mpiRank = MolDS_mpi::MpiProcess::GetInstance()->GetRank(); | ^~~~~~~ -mndo/../mpi/MpiProcess.h: In instantiation of 'void MolDS_mpi::MpiProcess::AllReduce(const T*, MolDS_mpi::molds_mpi_int, T*, Op) [with T = double; Op = std::plus; MolDS_mpi::molds_mpi_int = int]': -mndo/../mpi/MpiProcess.h:105:25: required from 'void MolDS_mpi::MpiProcess::AllReduce(T*, MolDS_mpi::molds_mpi_int, Op) [with T = double; Op = std::plus; MolDS_mpi::molds_mpi_int = int]' - 105 | this->AllReduce(values, num, tmpValues, op); - | ~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~ -mndo/Mndo.cpp:2852:51: required from here - 2852 | MolDS_mpi::MpiProcess::GetInstance()->AllReduce(&this->matrixForce[0][0][0], numTransported, std::plus()); - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -mndo/../mpi/MpiProcess.h:92:31: warning: comparison of integer expressions of different signedness: 'MolDS_mpi::molds_mpi_int' {aka 'int'} and 'std::vector::size_type' {aka 'unsigned int'} [-Wsign-compare] - 92 | for(molds_mpi_int i=0; irequiresVdWSCF = requires;} - | ^~~~~~~~ -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;} - | ^~~~~~~~ -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 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 -Wformat -Werror=format-security -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 -Wformat -Werror=format-security -fopenmp -c -In file included from rpmd/RPMD.cpp:38: -rpmd/../base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] - 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;} - | ^~~~~~~~ -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 -Wformat -Werror=format-security -fopenmp -c -md/MD.cpp: In member function 'void MolDS_md::MD::DoMD()': -md/MD.cpp:81:11: warning: unused variable 'time' [-Wunused-variable] - 81 | double time = 0.0; - | ^~~~ -md/MD.cpp: In member function 'void MolDS_md::MD::CheckEnableTheoryType(MolDS_base::TheoryType)': -md/MD.cpp:244:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'unsigned int'} [-Wsign-compare] - 244 | for(int i=0; ienableTheoryTypes.size();i++){ - | ~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -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;} - | ^~~~~~~~ -In file included from optimization/Optimizer.cpp:39: -optimization/../base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] - 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;} - | ^~~~~~~~ -In file included from optimization/ConjugateGradient.cpp:38: -optimization/../base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] - 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;} - | ^~~~~~~~ rpmd/RPMD.cpp: In member function 'void MolDS_rpmd::RPMD::DoRPMD(const MolDS_base::Molecule&)': rpmd/RPMD.cpp:169:11: warning: unused variable 'kB' [-Wunused-variable] 169 | double kB = Parameters::GetInstance()->GetBoltzmann(); @@ -2054,7 +2102,20 @@ rpmd/RPMD.cpp:355:21: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'unsigned int'} [-Wsign-compare] 355 | for(int i=0; ienableExcitedStateTheoryTypes.size();i++){ | ~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/SteepestDescent.o optimization/SteepestDescent.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -Wformat -Werror=format-security -fopenmp -c +mndo/../mpi/MpiProcess.h: In instantiation of 'void MolDS_mpi::MpiProcess::AllReduce(const T*, MolDS_mpi::molds_mpi_int, T*, Op) [with T = double; Op = std::plus; MolDS_mpi::molds_mpi_int = int]': +mndo/../mpi/MpiProcess.h:105:25: required from 'void MolDS_mpi::MpiProcess::AllReduce(T*, MolDS_mpi::molds_mpi_int, Op) [with T = double; Op = std::plus; MolDS_mpi::molds_mpi_int = int]' + 105 | this->AllReduce(values, num, tmpValues, op); + | ~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~ +mndo/Mndo.cpp:2852:51: required from here + 2852 | MolDS_mpi::MpiProcess::GetInstance()->AllReduce(&this->matrixForce[0][0][0], numTransported, std::plus()); + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +mndo/../mpi/MpiProcess.h:92:31: warning: comparison of integer expressions of different signedness: 'MolDS_mpi::molds_mpi_int' {aka 'int'} and 'std::vector::size_type' {aka 'unsigned int'} [-Wsign-compare] + 92 | for(molds_mpi_int i=0; irequiresVdWSCF = requires;} + | ^~~~~~~~ nasco/NASCO.cpp: In member function 'void MolDS_nasco::NASCO::DoNASCO(MolDS_base::Molecule&)': nasco/NASCO.cpp:169:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 169 | catch(MolDSException ex){ @@ -2066,6 +2127,10 @@ nasco/NASCO.cpp:315:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'unsigned int'} [-Wsign-compare] 315 | for(int i=0; ienableTheoryTypes.size();i++){ | ~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +optimization/Optimizer.cpp: In member function 'void MolDS_optimization::Optimizer::CheckEnableTheoryType(MolDS_base::TheoryType) const': +optimization/Optimizer.cpp:118:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'unsigned int'} [-Wsign-compare] + 118 | for(int i=0; ienableTheoryTypes.size();i++){ + | ~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ In file included from nasco/NASCO.cpp:34: nasco/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T***, size_t, size_t) const [with T = double; size_t = unsigned int]': nasco/NASCO.cpp:340:48: required from here @@ -2074,10 +2139,6 @@ nasco/../base/MallocerFreer.h:77:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 77 | catch(MolDSException ex){ | ^~ -optimization/Optimizer.cpp: In member function 'void MolDS_optimization::Optimizer::CheckEnableTheoryType(MolDS_base::TheoryType) const': -optimization/Optimizer.cpp:118:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'unsigned int'} [-Wsign-compare] - 118 | for(int i=0; ienableTheoryTypes.size();i++){ - | ~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ optimization/ConjugateGradient.cpp: In member function 'virtual void MolDS_optimization::ConjugateGradient::SearchMinimum(boost::shared_ptr, MolDS_base::Molecule&, double*, bool*) const': optimization/ConjugateGradient.cpp:122:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 122 | catch(MolDSException ex){ @@ -2090,12 +2151,110 @@ optimization/../base/MallocerFreer.h:77:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 77 | catch(MolDSException ex){ | ^~ -In file included from optimization/SteepestDescent.cpp:38: -optimization/../base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] - 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;} - | ^~~~~~~~ -mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/BFGS.o optimization/BFGS.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -Wformat -Werror=format-security -fopenmp -c -mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/GEDIIS.o optimization/GEDIIS.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -Wformat -Werror=format-security -fopenmp -c +optimization/GEDIIS.cpp: In member function 'virtual void MolDS_optimization::GEDIIS::SearchMinimum(boost::shared_ptr, MolDS_base::Molecule&, double*, bool*) const': +optimization/GEDIIS.cpp:153:31: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] + 153 | catch(MolDSException ex){ + | ^~ +optimization/GEDIIS.cpp:237:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] + 237 | catch(MolDSException ex){ + | ^~ +optimization/GEDIIS.cpp:98:13: warning: unused variable 'vectorOldCoordinates' [-Wunused-variable] + 98 | double* vectorOldCoordinates = NULL; + | ^~~~~~~~~~~~~~~~~~~~ +optimization/GEDIIS.cpp: In member function 'void MolDS_optimization::GEDIIS::GEDIISHistory::AddEntry(double, const MolDS_base::Molecule&, const double* const*)': +optimization/GEDIIS.cpp:277:30: warning: comparison of integer expressions of different signedness: 'std::__cxx11::list::size_type' {aka 'unsigned int'} and 'const int' [-Wsign-compare] + 277 | if(this->entryList.size() > this->maxEntryCount){ + | ~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~ +In file included from optimization/GEDIIS.cpp:49: +optimization/GEDIIS.h: In constructor 'MolDS_optimization::GEDIIS::GEDIISHistory::Entry::Entry(double, const MolDS_base::Molecule&, const double* const*)': +optimization/GEDIIS.h:61:19: warning: 'MolDS_optimization::GEDIIS::GEDIISHistory::Entry::energy' will be initialized after [-Wreorder] + 61 | double energy; + | ^~~~~~ +optimization/GEDIIS.h:60:19: warning: 'int MolDS_optimization::GEDIIS::GEDIISHistory::Entry::numAtoms' [-Wreorder] + 60 | int numAtoms; + | ^~~~~~~~ +optimization/GEDIIS.cpp:287:1: warning: when initialized here [-Wreorder] + 287 | GEDIIS::GEDIISHistory::Entry::Entry(double energy, + | ^~~~~~ +optimization/GEDIIS.cpp: In member function 'void MolDS_optimization::GEDIIS::GEDIISHistory::SolveGEDIISEquation(double*, double**, double**)': +optimization/GEDIIS.cpp:367:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] + 367 | catch(MolDSException ex){ + | ^~ +In file included from optimization/GEDIIS.cpp:36: +optimization/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T***, size_t, size_t) const [with T = double; size_t = unsigned int]': +optimization/GEDIIS.cpp:109:43: required from here + 109 | MallocerFreer::GetInstance()->Malloc(&matrixHessian, dimension, dimension); + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +optimization/../base/MallocerFreer.h:77:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] + 77 | catch(MolDSException ex){ + | ^~ +base/MolDS.cpp: In member function 'void MolDS_base::MolDS::Run(int, char**)': +base/MolDS.cpp:73:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] + 73 | catch(MolDSException ex){ + | ^~ +base/MolDS.cpp: In member function 'void MolDS_base::MolDS::CalculateElectronicStructureOnce(MolDS_base::Molecule*, bool*) const': +base/MolDS.cpp:167:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] + 167 | catch(MolDSException ex){ + | ^~ +base/MolDS.cpp: In member function 'void MolDS_base::MolDS::DoMC(MolDS_base::Molecule*, bool*) const': +base/MolDS.cpp:179:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] + 179 | catch(MolDSException ex){ + | ^~ +base/MolDS.cpp: In member function 'void MolDS_base::MolDS::DoMD(MolDS_base::Molecule*, bool*) const': +base/MolDS.cpp:191:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] + 191 | catch(MolDSException ex){ + | ^~ +base/MolDS.cpp: In member function 'void MolDS_base::MolDS::DoRPMD(MolDS_base::Molecule*, bool*) const': +base/MolDS.cpp:202:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] + 202 | catch(MolDSException ex){ + | ^~ +base/MolDS.cpp: In member function 'void MolDS_base::MolDS::DoNASCO(MolDS_base::Molecule*, bool*) const': +base/MolDS.cpp:213:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] + 213 | catch(MolDSException ex){ + | ^~ +base/MolDS.cpp: In member function 'void MolDS_base::MolDS::OptimizeGeometry(MolDS_base::Molecule*, bool*) const': +base/MolDS.cpp:224:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] + 224 | catch(MolDSException ex){ + | ^~ +base/MolDS.cpp: In member function 'void MolDS_base::MolDS::DiagonalizePrincipalAxes(MolDS_base::Molecule*, bool*) const': +base/MolDS.cpp:234:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] + 234 | catch(MolDSException ex){ + | ^~ +base/MolDS.cpp: In member function 'void MolDS_base::MolDS::TranslateMolecule(MolDS_base::Molecule*, bool*) const': +base/MolDS.cpp:244:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] + 244 | catch(MolDSException ex){ + | ^~ +base/MolDS.cpp: In member function 'void MolDS_base::MolDS::RotateMolecule(MolDS_base::Molecule*, bool*) const': +base/MolDS.cpp:254:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] + 254 | catch(MolDSException ex){ + | ^~ +optimization/BFGS.cpp: In member function 'virtual void MolDS_optimization::BFGS::SearchMinimum(boost::shared_ptr, MolDS_base::Molecule&, double*, bool*) const': +optimization/BFGS.cpp:215:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] + 215 | catch(MolDSException ex){ + | ^~ +optimization/BFGS.cpp:123:13: warning: unused variable 'vectorOldCoordinates' [-Wunused-variable] + 123 | double* vectorOldCoordinates = NULL; + | ^~~~~~~~~~~~~~~~~~~~ +optimization/BFGS.cpp: In member function 'void MolDS_optimization::BFGS::CalcRFOStep(double*, const double* const*, const double*, double, int) const': +optimization/BFGS.cpp:302:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] + 302 | catch(MolDSException ex){ + | ^~ +optimization/BFGS.cpp: In member function 'void MolDS_optimization::BFGS::UpdateHessian(double**, int, const double*, const double*, const double*) const': +optimization/BFGS.cpp:344:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] + 344 | catch(MolDSException ex){ + | ^~ +optimization/BFGS.cpp: In member function 'void MolDS_optimization::BFGS::ShiftHessianRedundantMode(double**, const MolDS_base::Molecule&) const': +optimization/BFGS.cpp:476:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] + 476 | catch(MolDSException ex) + | ^~ +In file included from optimization/BFGS.cpp:37: +optimization/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T***, size_t, size_t) const [with T = double; size_t = unsigned int]': +optimization/BFGS.cpp:130:43: required from here + 130 | MallocerFreer::GetInstance()->Malloc(&matrixHessian, dimension, dimension); + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +optimization/../base/MallocerFreer.h:77:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] + 77 | catch(MolDSException ex){ + | ^~ cndo/Cndo2.cpp: In member function 'double MolDS_cndo::Cndo2::GetGaussianCartesianMatrix(MolDS_base::AtomType, MolDS_base::OrbitalType, double, const double*, MolDS_base::AtomType, MolDS_base::OrbitalType, double, const double*, double, double, MolDS_base::CartesianType) const': cndo/Cndo2.cpp:3631:36: warning: 'anotherAxis' may be used uninitialized [-Wmaybe-uninitialized] 3631 | value *= -8.0*gauMultAB*dxyz[anotherAxis] @@ -2253,129 +2412,6 @@ cndo/Cndo2.cpp:2148:19: note: 'pOrbital' was declared here 2148 | OrbitalType pOrbital; | ^~~~~~~~ -In file included from optimization/BFGS.cpp:43: -optimization/../base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] - 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;} - | ^~~~~~~~ -mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/OptimizerFactory.o base/factories/OptimizerFactory.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -Wformat -Werror=format-security -fopenmp -c -In file included from optimization/GEDIIS.cpp:42: -optimization/../base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] - 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;} - | ^~~~~~~~ -mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/MolDS.o base/MolDS.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -Wformat -Werror=format-security -fopenmp -c -mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Main.o Main.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -Wformat -Werror=format-security -fopenmp -c -In file included from base/factories/OptimizerFactory.cpp:36: -base/factories/../Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] - 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;} - | ^~~~~~~~ -In file included from base/MolDS.cpp:44: -base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] - 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;} - | ^~~~~~~~ -optimization/BFGS.cpp: In member function 'virtual void MolDS_optimization::BFGS::SearchMinimum(boost::shared_ptr, MolDS_base::Molecule&, double*, bool*) const': -optimization/BFGS.cpp:215:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] - 215 | catch(MolDSException ex){ - | ^~ -optimization/BFGS.cpp:123:13: warning: unused variable 'vectorOldCoordinates' [-Wunused-variable] - 123 | double* vectorOldCoordinates = NULL; - | ^~~~~~~~~~~~~~~~~~~~ -optimization/BFGS.cpp: In member function 'void MolDS_optimization::BFGS::CalcRFOStep(double*, const double* const*, const double*, double, int) const': -optimization/BFGS.cpp:302:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] - 302 | catch(MolDSException ex){ - | ^~ -optimization/BFGS.cpp: In member function 'void MolDS_optimization::BFGS::UpdateHessian(double**, int, const double*, const double*, const double*) const': -optimization/BFGS.cpp:344:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] - 344 | catch(MolDSException ex){ - | ^~ -optimization/BFGS.cpp: In member function 'void MolDS_optimization::BFGS::ShiftHessianRedundantMode(double**, const MolDS_base::Molecule&) const': -optimization/BFGS.cpp:476:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] - 476 | catch(MolDSException ex) - | ^~ -In file included from optimization/BFGS.cpp:37: -optimization/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T***, size_t, size_t) const [with T = double; size_t = unsigned int]': -optimization/BFGS.cpp:130:43: required from here - 130 | MallocerFreer::GetInstance()->Malloc(&matrixHessian, dimension, dimension); - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -optimization/../base/MallocerFreer.h:77:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] - 77 | catch(MolDSException ex){ - | ^~ -optimization/GEDIIS.cpp: In member function 'virtual void MolDS_optimization::GEDIIS::SearchMinimum(boost::shared_ptr, MolDS_base::Molecule&, double*, bool*) const': -optimization/GEDIIS.cpp:153:31: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] - 153 | catch(MolDSException ex){ - | ^~ -optimization/GEDIIS.cpp:237:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] - 237 | catch(MolDSException ex){ - | ^~ -optimization/GEDIIS.cpp:98:13: warning: unused variable 'vectorOldCoordinates' [-Wunused-variable] - 98 | double* vectorOldCoordinates = NULL; - | ^~~~~~~~~~~~~~~~~~~~ -optimization/GEDIIS.cpp: In member function 'void MolDS_optimization::GEDIIS::GEDIISHistory::AddEntry(double, const MolDS_base::Molecule&, const double* const*)': -optimization/GEDIIS.cpp:277:30: warning: comparison of integer expressions of different signedness: 'std::__cxx11::list::size_type' {aka 'unsigned int'} and 'const int' [-Wsign-compare] - 277 | if(this->entryList.size() > this->maxEntryCount){ - | ~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~ -In file included from optimization/GEDIIS.cpp:49: -optimization/GEDIIS.h: In constructor 'MolDS_optimization::GEDIIS::GEDIISHistory::Entry::Entry(double, const MolDS_base::Molecule&, const double* const*)': -optimization/GEDIIS.h:61:19: warning: 'MolDS_optimization::GEDIIS::GEDIISHistory::Entry::energy' will be initialized after [-Wreorder] - 61 | double energy; - | ^~~~~~ -optimization/GEDIIS.h:60:19: warning: 'int MolDS_optimization::GEDIIS::GEDIISHistory::Entry::numAtoms' [-Wreorder] - 60 | int numAtoms; - | ^~~~~~~~ -optimization/GEDIIS.cpp:287:1: warning: when initialized here [-Wreorder] - 287 | GEDIIS::GEDIISHistory::Entry::Entry(double energy, - | ^~~~~~ -optimization/GEDIIS.cpp: In member function 'void MolDS_optimization::GEDIIS::GEDIISHistory::SolveGEDIISEquation(double*, double**, double**)': -optimization/GEDIIS.cpp:367:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] - 367 | catch(MolDSException ex){ - | ^~ -In file included from optimization/GEDIIS.cpp:36: -optimization/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T***, size_t, size_t) const [with T = double; size_t = unsigned int]': -optimization/GEDIIS.cpp:109:43: required from here - 109 | MallocerFreer::GetInstance()->Malloc(&matrixHessian, dimension, dimension); - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -optimization/../base/MallocerFreer.h:77:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] - 77 | catch(MolDSException ex){ - | ^~ -base/MolDS.cpp: In member function 'void MolDS_base::MolDS::Run(int, char**)': -base/MolDS.cpp:73:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] - 73 | catch(MolDSException ex){ - | ^~ -base/MolDS.cpp: In member function 'void MolDS_base::MolDS::CalculateElectronicStructureOnce(MolDS_base::Molecule*, bool*) const': -base/MolDS.cpp:167:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] - 167 | catch(MolDSException ex){ - | ^~ -base/MolDS.cpp: In member function 'void MolDS_base::MolDS::DoMC(MolDS_base::Molecule*, bool*) const': -base/MolDS.cpp:179:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] - 179 | catch(MolDSException ex){ - | ^~ -base/MolDS.cpp: In member function 'void MolDS_base::MolDS::DoMD(MolDS_base::Molecule*, bool*) const': -base/MolDS.cpp:191:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] - 191 | catch(MolDSException ex){ - | ^~ -base/MolDS.cpp: In member function 'void MolDS_base::MolDS::DoRPMD(MolDS_base::Molecule*, bool*) const': -base/MolDS.cpp:202:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] - 202 | catch(MolDSException ex){ - | ^~ -base/MolDS.cpp: In member function 'void MolDS_base::MolDS::DoNASCO(MolDS_base::Molecule*, bool*) const': -base/MolDS.cpp:213:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] - 213 | catch(MolDSException ex){ - | ^~ -base/MolDS.cpp: In member function 'void MolDS_base::MolDS::OptimizeGeometry(MolDS_base::Molecule*, bool*) const': -base/MolDS.cpp:224:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] - 224 | catch(MolDSException ex){ - | ^~ -base/MolDS.cpp: In member function 'void MolDS_base::MolDS::DiagonalizePrincipalAxes(MolDS_base::Molecule*, bool*) const': -base/MolDS.cpp:234:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] - 234 | catch(MolDSException ex){ - | ^~ -base/MolDS.cpp: In member function 'void MolDS_base::MolDS::TranslateMolecule(MolDS_base::Molecule*, bool*) const': -base/MolDS.cpp:244:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] - 244 | catch(MolDSException ex){ - | ^~ -base/MolDS.cpp: In member function 'void MolDS_base::MolDS::RotateMolecule(MolDS_base::Molecule*, bool*) const': -base/MolDS.cpp:254:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] - 254 | catch(MolDSException ex){ - | ^~ mpicxx -o molds -Wl,-z,relro -Wl,-z,now -Wl,-rpath=/usr//lib/ -Wl,-rpath=/usr/lib/openblas-base obj/Enums.o obj/PrintController.o obj/MolDSException.o obj/MallocerFreer.o obj/MpiProcess.o obj/AsyncCommunicator.o obj/Blas.o obj/Lapack.o obj/Utilities.o obj/MathUtilities.o obj/EularAngle.o obj/Parameters.o obj/Atom.o obj/Hatom.o obj/Liatom.o obj/Catom.o obj/Natom.o obj/Oatom.o obj/Satom.o obj/EnvironmentalPointCharge.o obj/AtomFactory.o obj/Molecule.o obj/InputParser.o obj/GTOExpansionSTO.o obj/RealSphericalHarmonicsIndex.o obj/MOLogger.o obj/DensityLogger.o obj/HoleDensityLogger.o obj/ParticleDensityLogger.o obj/Cndo2.o obj/Indo.o obj/ZindoS.o obj/Mndo.o obj/Am1.o obj/Am1D.o obj/Pm3.o obj/Pm3D.o obj/Pm3Pddg.o obj/ElectronicStructureFactory.o obj/MD.o obj/MC.o obj/RPMD.o obj/NASCO.o obj/Optimizer.o obj/ConjugateGradient.o obj/SteepestDescent.o obj/BFGS.o obj/GEDIIS.o obj/OptimizerFactory.o obj/MolDS.o obj/Main.o -L/usr//lib/ -L/usr/lib/openblas-base -lpthread -lgomp -llapacke -lboost_serialization -lboost_mpi -lboost_thread -lboost_system -lopenblas make[2]: Leaving directory '/build/reproducible-path/molds-0.3.1/src' make[1]: Leaving directory '/build/reproducible-path/molds-0.3.1' @@ -3071,7 +3107,7 @@ < Error: 2.730806e-09 7.430960e-08 > Error: 2.730809e-09 7.430970e-08 < Error: 4.810836e-09 1.309106e-07 -> Error: 4.810822e-09 1.309102e-07 +> Error: 4.810829e-09 1.309104e-07 < Error: 7.500400e-09 2.040979e-07 > Error: 7.500365e-09 2.040969e-07 @@ -3089,7 +3125,7 @@ < Error: 2.730806e-09 7.430960e-08 > Error: 2.730809e-09 7.430970e-08 < Error: 4.810836e-09 1.309106e-07 -> Error: 4.810822e-09 1.309102e-07 +> Error: 4.810829e-09 1.309104e-07 < Error: 7.500400e-09 2.040979e-07 > Error: 7.500365e-09 2.040969e-07 @@ -3107,7 +3143,7 @@ < Error: 2.730806e-09 7.430960e-08 > Error: 2.730809e-09 7.430970e-08 < Error: 4.810836e-09 1.309106e-07 -> Error: 4.810822e-09 1.309102e-07 +> Error: 4.810829e-09 1.309104e-07 < Error: 7.500400e-09 2.040979e-07 > Error: 7.500365e-09 2.040969e-07 @@ -3400,15 +3436,15 @@ 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: 3.533689e-10 9.615734e-09 +> Error: 3.533760e-10 9.615927e-09 < Error: 1.411196e-09 3.840092e-08 > Error: 1.407654e-09 3.830453e-08 < Error: 3.134435e-09 8.529300e-08 -> Error: 3.134044e-09 8.528236e-08 +> Error: 3.134037e-09 8.528217e-08 < Error: 5.520974e-09 1.502345e-07 > Error: 5.521091e-09 1.502377e-07 < Error: 8.608080e-09 2.342396e-07 -> Error: 8.609945e-09 2.342904e-07 +> Error: 8.609938e-09 2.342902e-07 @@ -3418,15 +3454,15 @@ 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: 3.533689e-10 9.615734e-09 +> Error: 3.533760e-10 9.615927e-09 < Error: 1.411196e-09 3.840092e-08 > Error: 1.407654e-09 3.830453e-08 < Error: 3.134435e-09 8.529300e-08 -> Error: 3.134044e-09 8.528236e-08 +> Error: 3.134037e-09 8.528217e-08 < Error: 5.520974e-09 1.502345e-07 > Error: 5.521091e-09 1.502377e-07 < Error: 8.608080e-09 2.342396e-07 -> Error: 8.609945e-09 2.342904e-07 +> Error: 8.609938e-09 2.342902e-07 @@ -3436,15 +3472,15 @@ 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: 3.533689e-10 9.615734e-09 +> Error: 3.533760e-10 9.615927e-09 < Error: 1.411196e-09 3.840092e-08 > Error: 1.407654e-09 3.830453e-08 < Error: 3.134435e-09 8.529300e-08 -> Error: 3.134044e-09 8.528236e-08 +> Error: 3.134037e-09 8.528217e-08 < Error: 5.520974e-09 1.502345e-07 > Error: 5.521091e-09 1.502377e-07 < Error: 8.608080e-09 2.342396e-07 -> Error: 8.609945e-09 2.342904e-07 +> Error: 8.609938e-09 2.342902e-07 @@ -3477,7 +3513,7 @@ < Transition dipole moment: 0 -> 10 2.335316e-04 -6.851517e-02 3.417653e-03 6.860075e-02 5.935782e-04 -1.741482e-01 8.686809e-03 1.743658e-01 > Transition dipole moment: 0 -> 10 2.335315e-04 -6.851517e-02 3.417653e-03 6.860075e-02 5.935781e-04 -1.741482e-01 8.686809e-03 1.743658e-01 < Error: 2.292038e-07 6.237002e-06 -> Error: 2.292049e-07 6.237034e-06 +> Error: 2.292049e-07 6.237033e-06 < Total dipole moment: 35 3.930855e-05 1.932643e-02 -1.337968e-02 2.350592e-02 9.991238e-05 4.912290e-02 -3.400776e-02 5.974610e-02 > Total dipole moment: 35 3.930854e-05 1.932643e-02 -1.337968e-02 2.350592e-02 9.991237e-05 4.912290e-02 -3.400776e-02 5.974610e-02 < Transition dipole moment: 0 -> 10 2.810612e-04 -6.824413e-02 3.367232e-03 6.832773e-02 7.143865e-04 -1.734593e-01 8.558652e-03 1.736718e-01 @@ -3511,7 +3547,7 @@ < Transition dipole moment: 0 -> 10 2.335316e-04 -6.851517e-02 3.417653e-03 6.860075e-02 5.935782e-04 -1.741482e-01 8.686809e-03 1.743658e-01 > Transition dipole moment: 0 -> 10 2.335315e-04 -6.851517e-02 3.417653e-03 6.860075e-02 5.935781e-04 -1.741482e-01 8.686809e-03 1.743658e-01 < Error: 2.292038e-07 6.237002e-06 -> Error: 2.292049e-07 6.237034e-06 +> Error: 2.292049e-07 6.237033e-06 < Total dipole moment: 35 3.930855e-05 1.932643e-02 -1.337968e-02 2.350592e-02 9.991238e-05 4.912290e-02 -3.400776e-02 5.974610e-02 > Total dipole moment: 35 3.930854e-05 1.932643e-02 -1.337968e-02 2.350592e-02 9.991237e-05 4.912290e-02 -3.400776e-02 5.974610e-02 < Transition dipole moment: 0 -> 10 2.810612e-04 -6.824413e-02 3.367232e-03 6.832773e-02 7.143865e-04 -1.734593e-01 8.558652e-03 1.736718e-01 @@ -3545,7 +3581,7 @@ < Transition dipole moment: 0 -> 10 2.335316e-04 -6.851517e-02 3.417653e-03 6.860075e-02 5.935782e-04 -1.741482e-01 8.686809e-03 1.743658e-01 > Transition dipole moment: 0 -> 10 2.335315e-04 -6.851517e-02 3.417653e-03 6.860075e-02 5.935781e-04 -1.741482e-01 8.686809e-03 1.743658e-01 < Error: 2.292038e-07 6.237002e-06 -> Error: 2.292049e-07 6.237034e-06 +> Error: 2.292049e-07 6.237033e-06 < Total dipole moment: 35 3.930855e-05 1.932643e-02 -1.337968e-02 2.350592e-02 9.991238e-05 4.912290e-02 -3.400776e-02 5.974610e-02 > Total dipole moment: 35 3.930854e-05 1.932643e-02 -1.337968e-02 2.350592e-02 9.991237e-05 4.912290e-02 -3.400776e-02 5.974610e-02 < Transition dipole moment: 0 -> 10 2.810612e-04 -6.824413e-02 3.367232e-03 6.832773e-02 7.143865e-04 -1.734593e-01 8.558652e-03 1.736718e-01 @@ -3813,11 +3849,11 @@ 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: 2.011760e-10 5.474320e-09 +> Error: 2.011831e-10 5.474514e-09 < Error: 8.029879e-10 2.185059e-08 > Error: 8.029382e-10 2.184923e-08 < Error: 1.819158e-09 4.950221e-08 -> Error: 1.819002e-09 4.949796e-08 +> Error: 1.819009e-09 4.949815e-08 < Error: 3.230431e-09 8.790521e-08 > Error: 3.230371e-09 8.790356e-08 < Error: 5.011284e-09 1.363651e-07 @@ -3831,11 +3867,11 @@ 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: 2.011760e-10 5.474320e-09 +> Error: 2.011831e-10 5.474514e-09 < Error: 8.029879e-10 2.185059e-08 > Error: 8.029382e-10 2.184923e-08 < Error: 1.819158e-09 4.950221e-08 -> Error: 1.819002e-09 4.949796e-08 +> Error: 1.819009e-09 4.949815e-08 < Error: 3.230431e-09 8.790521e-08 > Error: 3.230371e-09 8.790356e-08 < Error: 5.011284e-09 1.363651e-07 @@ -3849,11 +3885,11 @@ 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: 2.011760e-10 5.474320e-09 +> Error: 2.011831e-10 5.474514e-09 < Error: 8.029879e-10 2.185059e-08 > Error: 8.029382e-10 2.184923e-08 < Error: 1.819158e-09 4.950221e-08 -> Error: 1.819002e-09 4.949796e-08 +> Error: 1.819009e-09 4.949815e-08 < Error: 3.230431e-09 8.790521e-08 > Error: 3.230371e-09 8.790356e-08 < Error: 5.011284e-09 1.363651e-07 @@ -4083,13 +4119,13 @@ < Error: 1.803375e-10 4.907273e-09 > Error: 1.803517e-10 4.907660e-09 < Error: 7.215366e-10 1.963417e-08 -> Error: 7.214549e-10 1.963194e-08 +> Error: 7.214620e-10 1.963214e-08 < Error: 1.636071e-09 4.452011e-08 -> Error: 1.636110e-09 4.452117e-08 +> Error: 1.636117e-09 4.452137e-08 < Error: 2.906285e-09 7.908467e-08 -> Error: 2.906328e-09 7.908583e-08 +> Error: 2.906335e-09 7.908603e-08 < Error: 4.507811e-09 1.226648e-07 -> Error: 4.507818e-09 1.226650e-07 +> Error: 4.507825e-09 1.226651e-07 @@ -4101,13 +4137,13 @@ < Error: 1.803375e-10 4.907273e-09 > Error: 1.803517e-10 4.907660e-09 < Error: 7.215366e-10 1.963417e-08 -> Error: 7.214549e-10 1.963194e-08 +> Error: 7.214620e-10 1.963214e-08 < Error: 1.636071e-09 4.452011e-08 -> Error: 1.636110e-09 4.452117e-08 +> Error: 1.636117e-09 4.452137e-08 < Error: 2.906285e-09 7.908467e-08 -> Error: 2.906328e-09 7.908583e-08 +> Error: 2.906335e-09 7.908603e-08 < Error: 4.507811e-09 1.226648e-07 -> Error: 4.507818e-09 1.226650e-07 +> Error: 4.507825e-09 1.226651e-07 @@ -4119,13 +4155,13 @@ < Error: 1.803375e-10 4.907273e-09 > Error: 1.803517e-10 4.907660e-09 < Error: 7.215366e-10 1.963417e-08 -> Error: 7.214549e-10 1.963194e-08 +> Error: 7.214620e-10 1.963214e-08 < Error: 1.636071e-09 4.452011e-08 -> Error: 1.636110e-09 4.452117e-08 +> Error: 1.636117e-09 4.452137e-08 < Error: 2.906285e-09 7.908467e-08 -> Error: 2.906328e-09 7.908583e-08 +> Error: 2.906335e-09 7.908603e-08 < Error: 4.507811e-09 1.226648e-07 -> Error: 4.507818e-09 1.226650e-07 +> Error: 4.507825e-09 1.226651e-07 @@ -4143,8 +4179,6 @@ command: diff c2h6_pm3pddg_directCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Error: -1.536693e-07 -4.181588e-06 > Error: -1.536693e-07 -4.181589e-06 -< Error: -1.324453e-07 -3.604048e-06 -> Error: -1.324453e-07 -3.604049e-06 @@ -4155,8 +4189,6 @@ command: diff c2h6_pm3pddg_directCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Error: -1.536693e-07 -4.181588e-06 > Error: -1.536693e-07 -4.181589e-06 -< Error: -1.324453e-07 -3.604048e-06 -> Error: -1.324453e-07 -3.604049e-06 @@ -4167,8 +4199,6 @@ command: diff c2h6_pm3pddg_directCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Error: -1.536693e-07 -4.181588e-06 > Error: -1.536693e-07 -4.181589e-06 -< Error: -1.324453e-07 -3.604048e-06 -> Error: -1.324453e-07 -3.604049e-06 @@ -4189,9 +4219,9 @@ < Error: -1.536696e-07 -4.181595e-06 > Error: -1.536695e-07 -4.181593e-06 < Error: -1.324459e-07 -3.604065e-06 -> Error: -1.324459e-07 -3.604064e-06 +> Error: -1.324458e-07 -3.604064e-06 < Error: -1.510680e-07 -4.110801e-06 -> Error: -1.510679e-07 -4.110800e-06 +> Error: -1.510679e-07 -4.110799e-06 @@ -4205,9 +4235,9 @@ < Error: -1.536696e-07 -4.181595e-06 > Error: -1.536695e-07 -4.181593e-06 < Error: -1.324459e-07 -3.604065e-06 -> Error: -1.324459e-07 -3.604064e-06 +> Error: -1.324458e-07 -3.604064e-06 < Error: -1.510680e-07 -4.110801e-06 -> Error: -1.510679e-07 -4.110800e-06 +> Error: -1.510679e-07 -4.110799e-06 @@ -4221,9 +4251,9 @@ < Error: -1.536696e-07 -4.181595e-06 > Error: -1.536695e-07 -4.181593e-06 < Error: -1.324459e-07 -3.604065e-06 -> Error: -1.324459e-07 -3.604064e-06 +> Error: -1.324458e-07 -3.604064e-06 < Error: -1.510680e-07 -4.110801e-06 -> Error: -1.510679e-07 -4.110800e-06 +> Error: -1.510679e-07 -4.110799e-06 @@ -4241,8 +4271,6 @@ command: diff c2h6_pm3pddg_opt_steepest.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Core Dipole moment: -2.436649e-01 -1.424472e-01 -5.273559e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -1.340405e-15 7.174023e-01 > Core Dipole moment: -2.436649e-01 -1.424472e-01 -2.498002e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -6.349289e-16 7.174023e-01 -< Energy difference: -9.285132e-07 [a.u.] -> Energy difference: -9.285131e-07 [a.u.] @@ -4253,8 +4281,8 @@ command: diff c2h6_pm3pddg_opt_steepest.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Core Dipole moment: -2.436649e-01 -1.424472e-01 -5.273559e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -1.340405e-15 7.174023e-01 > Core Dipole moment: -2.436649e-01 -1.424472e-01 -2.498002e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -6.349289e-16 7.174023e-01 -< Energy difference: -9.285132e-07 [a.u.] -> Energy difference: -9.285131e-07 [a.u.] +< 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 @@ -4265,6 +4293,8 @@ command: diff c2h6_pm3pddg_opt_steepest.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Core Dipole moment: -2.436649e-01 -1.424472e-01 -5.273559e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -1.340405e-15 7.174023e-01 > Core Dipole moment: -2.436649e-01 -1.424472e-01 -2.498002e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -6.349289e-16 7.174023e-01 +< Core Dipole moment: -9.550199e-04 -1.913164e-02 3.905131e-04 1.915944e-02 -2.427419e-03 -4.862778e-02 9.925855e-04 4.869844e-02 +> Core Dipole moment: -9.550199e-04 -1.913164e-02 3.905131e-04 1.915944e-02 -2.427419e-03 -4.862778e-02 9.925854e-04 4.869844e-02 @@ -4319,6 +4349,10 @@ > Max size of the optimization step: 0.300000 < Core Dipole moment: -2.436649e-01 -1.424472e-01 -5.273559e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -1.340405e-15 7.174023e-01 > Core Dipole moment: -2.436649e-01 -1.424472e-01 -2.498002e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -6.349289e-16 7.174023e-01 +< actual energy change = -6.340346e-07 +> actual energy change = -6.340347e-07 +< Energy difference: -6.340346e-07 [a.u.] +> Energy difference: -6.340347e-07 [a.u.] @@ -4331,6 +4365,8 @@ > Max size of the optimization step: 0.300000 < Core Dipole moment: -2.436649e-01 -1.424472e-01 -5.273559e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -1.340405e-15 7.174023e-01 > Core Dipole moment: -2.436649e-01 -1.424472e-01 -2.498002e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -6.349289e-16 7.174023e-01 +< actual/expected energy change = 1.426738 +> actual/expected energy change = 1.426739 < actual energy change = -6.340346e-07 > actual energy change = -6.340347e-07 < Energy difference: -6.340346e-07 [a.u.] @@ -4347,12 +4383,6 @@ > Max size of the optimization step: 0.300000 < Core Dipole moment: -2.436649e-01 -1.424472e-01 -5.273559e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -1.340405e-15 7.174023e-01 > Core Dipole moment: -2.436649e-01 -1.424472e-01 -2.498002e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -6.349289e-16 7.174023e-01 -< actual/expected energy change = 1.426738 -> actual/expected energy change = 1.426739 -< 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.] @@ -4369,6 +4399,8 @@ command: diff c2h6_pm3pddg_opt_gediis.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Core Dipole moment: -2.436649e-01 -1.424472e-01 -5.273559e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -1.340405e-15 7.174023e-01 > Core Dipole moment: -2.436649e-01 -1.424472e-01 -2.498002e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -6.349289e-16 7.174023e-01 +< Core Dipole moment: 3.741490e-04 -5.709242e-02 1.743622e-02 5.969679e-02 9.509921e-04 -1.451145e-01 4.431846e-02 1.517341e-01 +> Core Dipole moment: 3.741490e-04 -5.709242e-02 1.743622e-02 5.969679e-02 9.509922e-04 -1.451145e-01 4.431846e-02 1.517341e-01 < actual/expected energy change = 1.400875 > actual/expected energy change = 1.400874 < actual energy change = -9.018689e-07 @@ -4389,10 +4421,6 @@ > Core Dipole moment: -2.436649e-01 -1.424472e-01 -2.498002e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -6.349289e-16 7.174023e-01 < actual/expected energy change = 1.400875 > actual/expected energy change = 1.400874 -< actual energy change = -9.018689e-07 -> actual energy change = -9.018690e-07 -< Energy difference: -9.018689e-07 [a.u.] -> Energy difference: -9.018690e-07 [a.u.] < Current Heap(Leaked): 0.010752[MB]. > Current Heap(Leaked): 0.009408[MB]. @@ -4473,13 +4501,13 @@ < Error 5.540741e-10 1.507724e-08 > Error 5.541452e-10 1.507918e-08 < Error 2.215110e-09 6.027669e-08 -> Error 2.215224e-09 6.027978e-08 +> Error 2.215231e-09 6.027998e-08 < Error 4.979285e-09 1.354943e-07 -> Error 4.979306e-09 1.354949e-07 +> Error 4.979313e-09 1.354951e-07 < Error 8.839990e-09 2.405503e-07 > Error 8.840097e-09 2.405532e-07 < Error 1.378834e-08 3.752030e-07 -> Error 1.378859e-08 3.752095e-07 +> Error 1.378859e-08 3.752097e-07 @@ -4491,13 +4519,13 @@ < Error 5.540741e-10 1.507724e-08 > Error 5.541452e-10 1.507918e-08 < Error 2.215110e-09 6.027669e-08 -> Error 2.215224e-09 6.027978e-08 +> Error 2.215231e-09 6.027998e-08 < Error 4.979285e-09 1.354943e-07 -> Error 4.979306e-09 1.354949e-07 +> Error 4.979313e-09 1.354951e-07 < Error 8.839990e-09 2.405503e-07 > Error 8.840097e-09 2.405532e-07 < Error 1.378834e-08 3.752030e-07 -> Error 1.378859e-08 3.752095e-07 +> Error 1.378859e-08 3.752097e-07 @@ -4509,13 +4537,13 @@ < Error 5.540741e-10 1.507724e-08 > Error 5.541452e-10 1.507918e-08 < Error 2.215110e-09 6.027669e-08 -> Error 2.215224e-09 6.027978e-08 +> Error 2.215231e-09 6.027998e-08 < Error 4.979285e-09 1.354943e-07 -> Error 4.979306e-09 1.354949e-07 +> Error 4.979313e-09 1.354951e-07 < Error 8.839990e-09 2.405503e-07 > Error 8.840097e-09 2.405532e-07 < Error 1.378834e-08 3.752030e-07 -> Error 1.378859e-08 3.752095e-07 +> Error 1.378859e-08 3.752097e-07 @@ -4532,13 +4560,13 @@ 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 1.358558e-11 3.696853e-10 +> Error 1.359268e-11 3.698787e-10 < Error 6.147616e-11 1.672865e-09 > Error 6.140510e-11 1.670931e-09 < Error 1.656701e-10 4.508150e-09 > Error 1.655849e-10 4.505830e-09 < Error 3.619363e-10 9.848866e-09 -> Error 3.618936e-10 9.847706e-09 +> Error 3.618723e-10 9.847125e-09 < Error 6.995009e-10 1.903454e-08 > Error 6.995364e-10 1.903551e-08 @@ -4550,13 +4578,13 @@ 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 1.358558e-11 3.696853e-10 +> Error 1.359268e-11 3.698787e-10 < Error 6.147616e-11 1.672865e-09 > Error 6.140510e-11 1.670931e-09 < Error 1.656701e-10 4.508150e-09 > Error 1.655849e-10 4.505830e-09 < Error 3.619363e-10 9.848866e-09 -> Error 3.618936e-10 9.847706e-09 +> Error 3.618723e-10 9.847125e-09 < Error 6.995009e-10 1.903454e-08 > Error 6.995364e-10 1.903551e-08 @@ -4568,13 +4596,13 @@ 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 1.358558e-11 3.696853e-10 +> Error 1.359268e-11 3.698787e-10 < Error 6.147616e-11 1.672865e-09 > Error 6.140510e-11 1.670931e-09 < Error 1.656701e-10 4.508150e-09 > Error 1.655849e-10 4.505830e-09 < Error 3.619363e-10 9.848866e-09 -> Error 3.618936e-10 9.847706e-09 +> Error 3.618723e-10 9.847125e-09 < Error 6.995009e-10 1.903454e-08 > Error 6.995364e-10 1.903551e-08 @@ -4654,7 +4682,7 @@ < Error: 1.999307e-10 5.440436e-09 > Error: 1.999414e-10 5.440726e-09 < Error: 1.806463e-09 4.915674e-08 -> Error: 1.806470e-09 4.915693e-08 +> Error: 1.806477e-09 4.915713e-08 < Error: 3.207925e-09 8.729277e-08 > Error: 3.207861e-09 8.729103e-08 < Error: 4.976553e-09 1.354200e-07 @@ -4670,7 +4698,7 @@ < Error: 1.999307e-10 5.440436e-09 > Error: 1.999414e-10 5.440726e-09 < Error: 1.806463e-09 4.915674e-08 -> Error: 1.806470e-09 4.915693e-08 +> Error: 1.806477e-09 4.915713e-08 < Error: 3.207925e-09 8.729277e-08 > Error: 3.207861e-09 8.729103e-08 < Error: 4.976553e-09 1.354200e-07 @@ -4686,7 +4714,7 @@ < Error: 1.999307e-10 5.440436e-09 > Error: 1.999414e-10 5.440726e-09 < Error: 1.806463e-09 4.915674e-08 -> Error: 1.806470e-09 4.915693e-08 +> Error: 1.806477e-09 4.915713e-08 < Error: 3.207925e-09 8.729277e-08 > Error: 3.207861e-09 8.729103e-08 < Error: 4.976553e-09 1.354200e-07 @@ -4811,22 +4839,22 @@ < ./molds(main+0x6e2) [0x5f2ff6] < /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xed) [0x7f234416d76d] < ./molds() [0x48f4f9] -> ../src/molds(+0x2d5dd) [0x565c85dd] -> ../src/molds(+0x2d715) [0x565c8715] -> ../src/molds(+0xbecd) [0x565a6ecd] -> ../src/molds(+0x490d8) [0x565e40d8] -> ../src/molds(+0x8434c) [0x5661f34c] -> ../src/molds(+0x8469a) [0x5661f69a] -> ../src/molds(+0xe2fc7) [0x5667dfc7] -> ../src/molds(+0xe33fe) [0x5667e3fe] -> ../src/molds(+0xe27ad) [0x5667d7ad] -> ../src/molds(+0xea5aa) [0x566855aa] -> ../src/molds(+0x1068de) [0x566a18de] -> ../src/molds(+0x106fbe) [0x566a1fbe] -> ../src/molds(+0x2ba70) [0x565c6a70] -> /lib/i386-linux-gnu/libc.so.6(+0x24cc3) [0xf5c3ccc3] -> /lib/i386-linux-gnu/libc.so.6(__libc_start_main+0x88) [0xf5c3cd88] -> ../src/molds(+0x2bb17) [0x565c6b17] +> ../src/molds(+0x2d5dd) [0x565855dd] +> ../src/molds(+0x2d715) [0x56585715] +> ../src/molds(+0xbecd) [0x56563ecd] +> ../src/molds(+0x490d8) [0x565a10d8] +> ../src/molds(+0x8434c) [0x565dc34c] +> ../src/molds(+0x8469a) [0x565dc69a] +> ../src/molds(+0xe2fc7) [0x5663afc7] +> ../src/molds(+0xe33fe) [0x5663b3fe] +> ../src/molds(+0xe27ad) [0x5663a7ad] +> ../src/molds(+0xea5aa) [0x566425aa] +> ../src/molds(+0x1068de) [0x5665e8de] +> ../src/molds(+0x106fbe) [0x5665efbe] +> ../src/molds(+0x2ba70) [0x56583a70] +> /lib/i386-linux-gnu/libc.so.6(+0x24cc3) [0xf5ce3cc3] +> /lib/i386-linux-gnu/libc.so.6(__libc_start_main+0x88) [0xf5ce3d88] +> ../src/molds(+0x2bb17) [0x56583b17] @@ -4851,22 +4879,22 @@ < ./molds(main+0x6e2) [0x5f2ff6] < /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xed) [0x7f234416d76d] < ./molds() [0x48f4f9] -> ../src/molds(+0x2d5dd) [0x566275dd] -> ../src/molds(+0x2d715) [0x56627715] -> ../src/molds(+0xbecd) [0x56605ecd] -> ../src/molds(+0x490d8) [0x566430d8] -> ../src/molds(+0x8434c) [0x5667e34c] -> ../src/molds(+0x8469a) [0x5667e69a] -> ../src/molds(+0xe2fc7) [0x566dcfc7] -> ../src/molds(+0xe33fe) [0x566dd3fe] -> ../src/molds(+0xe27ad) [0x566dc7ad] -> ../src/molds(+0xea5aa) [0x566e45aa] -> ../src/molds(+0x1068de) [0x567008de] -> ../src/molds(+0x106fbe) [0x56700fbe] -> ../src/molds(+0x2ba70) [0x56625a70] -> /lib/i386-linux-gnu/libc.so.6(+0x24cc3) [0xf5c5ccc3] -> /lib/i386-linux-gnu/libc.so.6(__libc_start_main+0x88) [0xf5c5cd88] -> ../src/molds(+0x2bb17) [0x56625b17] +> ../src/molds(+0x2d5dd) [0x5661c5dd] +> ../src/molds(+0x2d715) [0x5661c715] +> ../src/molds(+0xbecd) [0x565faecd] +> ../src/molds(+0x490d8) [0x566380d8] +> ../src/molds(+0x8434c) [0x5667334c] +> ../src/molds(+0x8469a) [0x5667369a] +> ../src/molds(+0xe2fc7) [0x566d1fc7] +> ../src/molds(+0xe33fe) [0x566d23fe] +> ../src/molds(+0xe27ad) [0x566d17ad] +> ../src/molds(+0xea5aa) [0x566d95aa] +> ../src/molds(+0x1068de) [0x566f58de] +> ../src/molds(+0x106fbe) [0x566f5fbe] +> ../src/molds(+0x2ba70) [0x5661aa70] +> /lib/i386-linux-gnu/libc.so.6(+0x24cc3) [0xf5c94cc3] +> /lib/i386-linux-gnu/libc.so.6(__libc_start_main+0x88) [0xf5c94d88] +> ../src/molds(+0x2bb17) [0x5661ab17] @@ -4902,12 +4930,14 @@ 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/958/tmp/hooks/B01_cleanup starting +I: user script /srv/workspace/pbuilder/958/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/2072 and its subdirectories -I: Current time: Mon Mar 10 23:29:47 -12 2025 -I: pbuilder-time-stamp: 1741692587 +I: removing directory /srv/workspace/pbuilder/958 and its subdirectories +I: Current time: Tue Apr 14 07:55:23 +14 2026 +I: pbuilder-time-stamp: 1776102923