Diff of the two buildlogs: -- --- b1/build.log 2025-03-15 23:08:02.038797501 +0000 +++ b2/build.log 2025-03-15 23:10:59.214842493 +0000 @@ -1,6 +1,6 @@ I: pbuilder: network access will be disabled during build -I: Current time: Sat Mar 15 10:18:00 -12 2025 -I: pbuilder-time-stamp: 1742077080 +I: Current time: Sat Apr 18 19:31:04 +14 2026 +I: pbuilder-time-stamp: 1776490264 I: Building the build Environment I: extracting base tarball [/var/cache/pbuilder/unstable-reproducible-base.tgz] I: copying local configuration @@ -26,52 +26,84 @@ 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/3473582/tmp/hooks/D02_print_environment starting +I: user script /srv/workspace/pbuilder/3357945/tmp/hooks/D01_modify_environment starting +debug: Running on ionos5-amd64. +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 18 05:31 /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/3357945/tmp/hooks/D01_modify_environment finished +I: user script /srv/workspace/pbuilder/3357945/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='amd64' - DEBIAN_FRONTEND='noninteractive' - DEB_BUILD_OPTIONS='buildinfo=+all reproducible=+all parallel=20 ' - DISTRIBUTION='unstable' - HOME='/root' - HOST_ARCH='amd64' + 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]="x86_64-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=amd64 + DEBIAN_FRONTEND=noninteractive + DEB_BUILD_OPTIONS='buildinfo=+all reproducible=+all parallel=42 ' + DIRSTACK=() + DISTRIBUTION=unstable + EUID=0 + FUNCNAME=([0]="Echo" [1]="main") + GROUPS=() + HOME=/root + HOSTNAME=i-capture-the-hostname + HOSTTYPE=x86_64 + HOST_ARCH=amd64 IFS=' ' - INVOCATION_ID='13014b2edb7e43ebaad4ccdca55f63a4' - LANG='C' - LANGUAGE='en_US:en' - LC_ALL='C' - MAIL='/var/mail/root' - OPTIND='1' - PATH='/usr/sbin:/usr/bin:/sbin:/bin:/usr/games' - PBCURRENTCOMMANDLINEOPERATION='build' - PBUILDER_OPERATION='build' - PBUILDER_PKGDATADIR='/usr/share/pbuilder' - PBUILDER_PKGLIBDIR='/usr/lib/pbuilder' - PBUILDER_SYSCONFDIR='/etc' - PPID='3473582' - PS1='# ' - PS2='> ' + INVOCATION_ID=20df4b5c7bdd4834b8dd39b14b33968d + LANG=C + LANGUAGE=et_EE:et + LC_ALL=C + MACHTYPE=x86_64-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=3357945 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.g2Q3H5XW/pbuilderrc_KR6l --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.g2Q3H5XW/b1 --logfile b1/build.log molds_0.3.1-2.dsc' - SUDO_GID='110' - SUDO_UID='105' - 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.g2Q3H5XW/pbuilderrc_hXtE --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.g2Q3H5XW/b2 --logfile b2/build.log molds_0.3.1-2.dsc' + SUDO_GID=110 + SUDO_UID=105 + 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 ionos1-amd64 6.1.0-32-amd64 #1 SMP PREEMPT_DYNAMIC Debian 6.1.129-1 (2025-03-06) x86_64 GNU/Linux + Linux i-capture-the-hostname 6.12.12+bpo-amd64 #1 SMP PREEMPT_DYNAMIC Debian 6.12.12-1~bpo12+1 (2025-02-23) 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/3473582/tmp/hooks/D02_print_environment finished + lrwxrwxrwx 1 root root 7 Mar 4 2025 /bin -> usr/bin +I: user script /srv/workspace/pbuilder/3357945/tmp/hooks/D02_print_environment finished -> Attempting to satisfy build-dependencies -> Creating pbuilder-satisfydepends-dummy package Package: pbuilder-satisfydepends-dummy @@ -280,7 +312,7 @@ Get: 149 http://deb.debian.org/debian unstable/main amd64 libruby3.3 amd64 3.3.7-1 [6274 kB] Get: 150 http://deb.debian.org/debian unstable/main amd64 libruby amd64 1:3.3+b1 [5440 B] Get: 151 http://deb.debian.org/debian unstable/main amd64 mpi-default-bin amd64 1.18 [2576 B] -Fetched 146 MB in 8s (18.9 MB/s) +Fetched 146 MB in 5s (32.0 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 ... 19785 files and directories currently installed.) @@ -923,7 +955,11 @@ 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/3357945/tmp/hooks/A99_set_merged_usr starting +Not re-configuring usrmerge for unstable +I: user script /srv/workspace/pbuilder/3357945/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 @@ -936,7 +972,7 @@ 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 -j20 clean -f Makefile_GNU clean + cd src && make -j42 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'. @@ -952,7 +988,7 @@ 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 -j20 "INSTALL=install --strip-program=true" -f Makefile_GNU + cd src && make -j42 "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 -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -fopenmp -c @@ -976,7 +1012,29 @@ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Satom.o base/atoms/Satom.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -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 -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -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 -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -fopenmp -c -In file included from base/MallocerFreer.cpp:36: +mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Molecule.o base/Molecule.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -fopenmp -c +mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/InputParser.o base/InputParser.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -fopenmp -c +mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/GTOExpansionSTO.o base/GTOExpansionSTO.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -fopenmp -c +mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/RealSphericalHarmonicsIndex.o base/RealSphericalHarmonicsIndex.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -fopenmp -c +mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/MOLogger.o base/loggers/MOLogger.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -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 -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -fopenmp -c +mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/HoleDensityLogger.o base/loggers/HoleDensityLogger.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -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 -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -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 -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -fopenmp -c +mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Indo.o indo/Indo.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -fopenmp -c +mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/ZindoS.o zindo/ZindoS.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -fopenmp -c +mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Mndo.o mndo/Mndo.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -fopenmp -c +mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Am1.o am1/Am1.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -fopenmp -c +mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Am1D.o am1/Am1D.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -fopenmp -c +mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Pm3.o pm3/Pm3.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -fopenmp -c +mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Pm3D.o pm3/Pm3D.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -fopenmp -c +mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Pm3Pddg.o pm3/Pm3Pddg.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -fopenmp -c +mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/ElectronicStructureFactory.o base/factories/ElectronicStructureFactory.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -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 -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -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 -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -fopenmp -c +mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/RPMD.o rpmd/RPMD.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -fopenmp -c +mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/NASCO.o nasco/NASCO.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -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;} | ^~~~~~~~ @@ -984,35 +1042,100 @@ 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: +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/Parameters.cpp:39: -base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] +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;} | ^~~~~~~~ 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/Liatom.cpp:34: -base/atoms/../Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] +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;} | ^~~~~~~~ -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] +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/Satom.cpp:34: +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 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 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/Molecule.o base/Molecule.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -fopenmp -c +In file included from base/loggers/MOLogger.cpp:41: +base/loggers/../Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] + 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;} + | ^~~~~~~~ +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/Pm3Pddg.cpp:35: +pm3/../base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] + 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;} + | ^~~~~~~~ +In file included from base/loggers/HoleDensityLogger.cpp:40: +base/loggers/../Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] + 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;} + | ^~~~~~~~ +In file included from base/loggers/ParticleDensityLogger.cpp:40: +base/loggers/../Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] + 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;} + | ^~~~~~~~ +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/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/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 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 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;} + | ^~~~~~~~ +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;} + | ^~~~~~~~ +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;} + | ^~~~~~~~ +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;} + | ^~~~~~~~ +In file included from nasco/NASCO.cpp:38: +nasco/../base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] + 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;} + | ^~~~~~~~ +mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Optimizer.o optimization/Optimizer.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -fopenmp -c +mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/ConjugateGradient.o optimization/ConjugateGradient.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -fopenmp -c base/MolDSException.cpp: In member function 'void MolDS_base::MolDSException::GetBacktrace(int)': base/MolDSException.cpp:61:26: warning: comparison of integer expressions of different signedness: 'size_t' {aka 'long unsigned int'} and 'int' [-Wsign-compare] 61 | if(this->backtraceSize==bufsize){ @@ -1021,6 +1144,18 @@ base/MolDSException.cpp:113:24: warning: comparison of integer expressions of different signedness: 'int' and 'const size_t' {aka 'const long unsigned int'} [-Wsign-compare] 113 | for(int i = 0; i < this->backtraceSize; i++){ | ~~^~~~~~~~~~~~~~~~~~~~~ +In file included from cndo/Cndo2.cpp:46: +cndo/../base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] + 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;} + | ^~~~~~~~ +In file included from zindo/ZindoS.cpp:45: +zindo/../base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] + 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;} + | ^~~~~~~~ +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/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); @@ -1110,35 +1245,14 @@ base/MolDSException.cpp:136:21: warning: comparison of integer expressions of different signedness: 'int' and 'size_t' {aka 'long unsigned int'} [-Wsign-compare] 136 | for(int i = 0; i < this->backtraceSize; i++){ | ~~^~~~~~~~~~~~~~~~~~~~~ -base/atoms/Natom.cpp: In member function 'virtual void MolDS_base_atoms::Natom::SetAtomicParameters()': -base/atoms/Natom.cpp:55:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] - 55 | for(int i=0; ivalence.size();i++){ - | ~^~~~~~~~~~~~~~~~~~~~~ -base/atoms/Catom.cpp: In member function 'virtual void MolDS_base_atoms::Catom::SetAtomicParameters()': -base/atoms/Catom.cpp:55:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] - 55 | for(int i=0; ivalence.size();i++){ - | ~^~~~~~~~~~~~~~~~~~~~~ -In file included from base/Molecule.cpp:39: -base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] +mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/SteepestDescent.o optimization/SteepestDescent.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -fopenmp -c +In file included from optimization/Optimizer.cpp:39: +optimization/../base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;} | ^~~~~~~~ -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 'long unsigned int'} and 'int' [-Wsign-compare] - 181 | if(this->valence.size()<=valenceIndex){ - | ~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~ -mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/InputParser.o base/InputParser.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -fopenmp -c -base/atoms/Liatom.cpp: In member function 'virtual void MolDS_base_atoms::Liatom::SetAtomicParameters()': -base/atoms/Liatom.cpp:56:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] - 56 | for(int i=0; ivalence.size();i++){ - | ~^~~~~~~~~~~~~~~~~~~~~ -mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/GTOExpansionSTO.o base/GTOExpansionSTO.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -fopenmp -c -base/atoms/mm/EnvironmentalPointCharge.cpp: In member function 'virtual void MolDS_base_atoms_mm::EnvironmentalPointCharge::SetAtomicParameters()': -base/atoms/mm/EnvironmentalPointCharge.cpp:48:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] - 48 | for(int i=0; ivalence.size();i++){ +base/atoms/Hatom.cpp: In member function 'virtual void MolDS_base_atoms::Hatom::SetAtomicParameters()': +base/atoms/Hatom.cpp:55:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] + 55 | for(int i=0; ivalence.size();i++){ | ~^~~~~~~~~~~~~~~~~~~~~ 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] @@ -1152,78 +1266,26 @@ base/atoms/Oatom.cpp:55:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] 55 | for(int i=0; ivalence.size();i++){ | ~^~~~~~~~~~~~~~~~~~~~~ -base/atoms/Hatom.cpp: In member function 'virtual void MolDS_base_atoms::Hatom::SetAtomicParameters()': -base/atoms/Hatom.cpp:55:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] - 55 | for(int i=0; ivalence.size();i++){ - | ~^~~~~~~~~~~~~~~~~~~~~ -In file included from wrappers/Blas.cpp:32: -wrappers/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T***, size_t, size_t) const [with T = double; size_t = long unsigned int]': -wrappers/Blas.cpp:440:51: 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){ - | ^~ -base/atoms/Satom.cpp: In member function 'virtual void MolDS_base_atoms::Satom::SetAtomicParameters()': -base/atoms/Satom.cpp:63:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] - 63 | for(int i=0; ivalence.size();i++){ - | ~^~~~~~~~~~~~~~~~~~~~~ -mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/RealSphericalHarmonicsIndex.o base/RealSphericalHarmonicsIndex.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -fopenmp -c -mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/MOLogger.o base/loggers/MOLogger.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -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 -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -fopenmp -c -mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/HoleDensityLogger.o base/loggers/HoleDensityLogger.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -fopenmp -c -In file included from base/InputParser.cpp:40: -base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] - 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;} - | ^~~~~~~~ base/Utilities.cpp: In static member function 'static std::string MolDS_base::Utilities::TrimString(std::string)': base/Utilities.cpp:89:21: warning: comparison of integer expressions of different signedness: 'int' and 'std::__cxx11::basic_string::size_type' {aka 'long unsigned int'} [-Wsign-compare] 89 | for(int n = 0; n < str.length(); n++ ){ | ~~^~~~~~~~~~~~~~ -mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/ParticleDensityLogger.o base/loggers/ParticleDensityLogger.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -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 -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -fopenmp -c -mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Indo.o indo/Indo.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -fopenmp -c -wrappers/Lapack.cpp: In member function 'MolDS_wrappers::molds_lapack_int MolDS_wrappers::Lapack::Dsyevd(double**, double*, MolDS_wrappers::molds_lapack_int, bool)': -wrappers/Lapack.cpp:131:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] - 131 | catch(MolDSException ex){ - | ^~ -wrappers/Lapack.cpp: In member function 'MolDS_wrappers::molds_lapack_int MolDS_wrappers::Lapack::Dgetrs(double**, double**, MolDS_wrappers::molds_lapack_int, MolDS_wrappers::molds_lapack_int) const': -wrappers/Lapack.cpp:243:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] - 243 | catch(MolDSException ex){ - | ^~ -In file included from wrappers/Lapack.cpp:31: -wrappers/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T***, size_t, size_t) const [with T = double; size_t = long 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/ZindoS.o zindo/ZindoS.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -fopenmp -c -mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Mndo.o mndo/Mndo.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -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/HoleDensityLogger.cpp:40: -base/loggers/../Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] - 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;} - | ^~~~~~~~ -mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Am1.o am1/Am1.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -fopenmp -c -In file included from base/loggers/ParticleDensityLogger.cpp:40: -base/loggers/../Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] - 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;} - | ^~~~~~~~ -mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Am1D.o am1/Am1D.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -fopenmp -c -In file included from base/loggers/MOLogger.cpp:41: -base/loggers/../Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] +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/Pm3.o pm3/Pm3.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -fopenmp -c +base/atoms/mm/EnvironmentalPointCharge.cpp: In member function 'virtual void MolDS_base_atoms_mm::EnvironmentalPointCharge::SetAtomicParameters()': +base/atoms/mm/EnvironmentalPointCharge.cpp:48:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] + 48 | for(int i=0; ivalence.size();i++){ + | ~^~~~~~~~~~~~~~~~~~~~~ base/Molecule.cpp: In member function 'void MolDS_base::Molecule::Initialize()': base/Molecule.cpp:167:20: warning: catching polymorphic type 'class std::exception' by value [-Wcatch-value=] 167 | catch(exception ex){ | ^~ +base/atoms/Liatom.cpp: In member function 'virtual void MolDS_base_atoms::Liatom::SetAtomicParameters()': +base/atoms/Liatom.cpp:56:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] + 56 | for(int i=0; ivalence.size();i++){ + | ~^~~~~~~~~~~~~~~~~~~~~ base/Molecule.cpp: In member function 'void MolDS_base::Molecule::CalcXyzCOM()': base/Molecule.cpp:312:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] 312 | for(int i=0; iatomVect->size(); i++){ @@ -1281,6 +1343,10 @@ base/Molecule.cpp:606:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 606 | 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; + | ^~~~ base/Molecule.cpp: In member function 'void MolDS_base::Molecule::CalcInertiaTensor(double**, const double*)': base/Molecule.cpp:620:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] 620 | for(int a=0; aatomVect->size(); a++){ @@ -1289,10 +1355,22 @@ base/Molecule.cpp:735:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] 735 | for(int i=0; iatomVect->size(); i++){ | ~^~~~~~~~~~~~~~~~~~~~~~~ +md/MD.cpp: In member function 'void MolDS_md::MD::CheckEnableTheoryType(MolDS_base::TheoryType)': +md/MD.cpp:244:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] + 244 | for(int i=0; ienableTheoryTypes.size();i++){ + | ~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ base/Molecule.cpp: In member function 'void MolDS_base::Molecule::Translate()': base/Molecule.cpp:807:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] 807 | for(int i=0; iatomVect->size(); i++){ | ~^~~~~~~~~~~~~~~~~~~~~~~ +In file included from wrappers/Blas.cpp:32: +wrappers/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T***, size_t, size_t) const [with T = double; size_t = long unsigned int]': +wrappers/Blas.cpp:440:51: 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){ + | ^~ base/Molecule.cpp: In member function 'void MolDS_base::Molecule::BroadcastConfigurationToAllProcesses(int) const': base/Molecule.cpp:886:37: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 886 | catch(MolDS_base::MolDSException ex){ @@ -1305,101 +1383,6 @@ 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 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 base/Molecule.cpp:33: -base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T***, size_t, size_t) const [with T = double; size_t = long unsigned int]': -base/Molecule.cpp:110:51: required from here - 110 | MallocerFreer::GetInstance()->Malloc(&this->distanceAtoms, atomNum, atomNum); - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -base/MallocerFreer.h:77:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] - 77 | catch(MolDSException ex){ - | ^~ -In file included from base/Molecule.cpp:35: -base/../mpi/MpiProcess.h: In instantiation of 'void MolDS_mpi::MpiProcess::Broadcast(T*, MolDS_mpi::molds_mpi_int, int) [with T = double; MolDS_mpi::molds_mpi_int = long int]': -base/Molecule.cpp:878:54: required from here - 878 | MolDS_mpi::MpiProcess::GetInstance()->Broadcast(tmp, numTransported, root); - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~ -base/../mpi/MpiProcess.h:69:31: warning: comparison of integer expressions of different signedness: 'MolDS_mpi::molds_mpi_int' {aka 'long int'} and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] - 69 | for(molds_mpi_int i=0; irequiresVdWSCF = requires;} - | ^~~~~~~~ -mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Pm3D.o pm3/Pm3D.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -fopenmp -c -base/../mpi/MpiProcess.h: In instantiation of 'void MolDS_mpi::MpiProcess::SplitMessage2Chunks(std::vector&, int, T*, MolDS_mpi::molds_mpi_int) const [with T = double; MolDS_mpi::molds_mpi_int = long int]': -base/../mpi/MpiProcess.h:68:32: required from 'void MolDS_mpi::MpiProcess::Broadcast(T*, MolDS_mpi::molds_mpi_int, int) [with T = double; MolDS_mpi::molds_mpi_int = long int]' - 68 | this->SplitMessage2Chunks(chunks, tag, values, num); - | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~ -base/Molecule.cpp:878:54: required from here - 878 | MolDS_mpi::MpiProcess::GetInstance()->Broadcast(tmp, numTransported, root); - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~ -base/../mpi/MpiProcess.h:177:41: warning: narrowing conversion of 'num' from 'MolDS_mpi::molds_mpi_int' {aka 'long int'} to 'int' [-Wnarrowing] - 177 | Chunk chunk = {origianlTag, 0, num}; - | ^~~ -In file included from cndo/Cndo2.cpp:46: -cndo/../base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] - 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;} - | ^~~~~~~~ -In file included from am1/Am1.cpp:35: -am1/../base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] - 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;} - | ^~~~~~~~ -base/InputParser.cpp: In member function 'void MolDS_base::InputParser::AddInputTermsFromString(std::vector >&, std::string) const': -base/InputParser.cpp:446:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::__cxx11::basic_string::size_type' {aka 'long unsigned int'} [-Wsign-compare] - 446 | for(int i=0; i >::size_type' {aka 'long unsigned int'} [-Wsign-compare] - 1187 | for(int i=0; i::size_type' {aka 'long unsigned int'} [-Wsign-compare] - 1692 | for(int i=0; isize(); i++){ - | ~^~~~~~~~~~~~~~~~ -base/InputParser.cpp: In member function 'void MolDS_base::InputParser::OutputMOPlotConditions() const': -base/InputParser.cpp:1825:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] - 1825 | for(int i=0; isize(); i++){ - | ~^~~~~~~~~~~~~~~~~~ -base/InputParser.cpp: In member function 'void MolDS_base::InputParser::OutputHolePlotConditions() const': -base/InputParser.cpp:1849:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] - 1849 | for(int i=0; isize(); i++){ - | ~^~~~~~~~~~~~~~~~~~ -base/InputParser.cpp: In member function 'void MolDS_base::InputParser::OutputParticlePlotConditions() const': -base/InputParser.cpp:1873:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] - 1873 | for(int i=0; isize(); i++){ - | ~^~~~~~~~~~~~~~~~~~ -base/InputParser.cpp: In member function 'void MolDS_base::InputParser::OutputInputTerms(std::vector >) const': -base/InputParser.cpp:1897:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector >::size_type' {aka 'long unsigned int'} [-Wsign-compare] - 1897 | for(int i=0; irequiresVdWSCF = 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 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;} - | ^~~~~~~~ -mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Pm3Pddg.o pm3/Pm3Pddg.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -fopenmp -c -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 -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -fopenmp -c indo/Indo.cpp: In member function 'virtual double MolDS_indo::Indo::GetMolecularIntegralElement(int, int, int, int, const MolDS_base::Molecule&, const double* const*, const double* const*) const': indo/Indo.cpp:197:10: warning: unused variable 'atomA' [-Wunused-variable] 197 | Atom* atomA; @@ -1407,7 +1390,34 @@ 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/MD.o md/MD.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -fopenmp -c +pm3/Pm3Pddg.cpp: In member function 'virtual double MolDS_pm3::Pm3Pddg::GetDiatomCoreRepulsion2ndDerivative(int, int, MolDS_base::CartesianType, MolDS_base::CartesianType) const': +pm3/Pm3Pddg.cpp:213:11: warning: unused variable 'pddgExponent' [-Wunused-variable] + 213 | double pddgExponent = -10.0; + | ^~~~~~~~~~~~ +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/Natom.cpp: In member function 'virtual void MolDS_base_atoms::Natom::SetAtomicParameters()': +base/atoms/Natom.cpp:55:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] + 55 | for(int i=0; ivalence.size();i++){ + | ~^~~~~~~~~~~~~~~~~~~~~ +base/atoms/Catom.cpp: In member function 'virtual void MolDS_base_atoms::Catom::SetAtomicParameters()': +base/atoms/Catom.cpp:55:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] + 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 'long unsigned int'} and 'int' [-Wsign-compare] + 181 | if(this->valence.size()<=valenceIndex){ + | ~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~ +base/atoms/Satom.cpp: In member function 'virtual void MolDS_base_atoms::Satom::SetAtomicParameters()': +base/atoms/Satom.cpp:63:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] + 63 | for(int i=0; ivalence.size();i++){ + | ~^~~~~~~~~~~~~~~~~~~~~ +base/loggers/MOLogger.cpp: In member function 'void MolDS_base_loggers::MOLogger::DrawMO(std::vector)': +base/loggers/MOLogger.cpp:96:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] + 96 | for(int i=0; i) const': base/loggers/DensityLogger.cpp:111:21: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] 111 | for(int n=0; n(ix); | ^ +base/loggers/MOLogger.cpp:135:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] + 135 | catch(MolDSException ex){ + | ^~ base/loggers/DensityLogger.cpp:156:31: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 156 | catch(MolDSException ex){ | ^~ base/loggers/DensityLogger.cpp:166:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 166 | catch(MolDSException ex){ | ^~ +In file included from base/Molecule.cpp:33: +base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T***, size_t, size_t) const [with T = double; size_t = long unsigned int]': +base/Molecule.cpp:110:51: required from here + 110 | MallocerFreer::GetInstance()->Malloc(&this->distanceAtoms, atomNum, atomNum); + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +base/MallocerFreer.h:77:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] + 77 | catch(MolDSException ex){ + | ^~ +base/InputParser.cpp: In member function 'void MolDS_base::InputParser::AddInputTermsFromString(std::vector >&, std::string) const': +base/InputParser.cpp:446:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::__cxx11::basic_string::size_type' {aka 'long unsigned int'} [-Wsign-compare] + 446 | for(int i=0; iBroadcast(tmp, numTransported, root); + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~ +base/../mpi/MpiProcess.h:69:31: warning: comparison of integer expressions of different signedness: 'MolDS_mpi::molds_mpi_int' {aka 'long int'} and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] + 69 | for(molds_mpi_int i=0; itheory); + | ^~~~~~ +am1/Am1.cpp:148:11: warning: unused variable 'alphaB' [-Wunused-variable] + 148 | double alphaB = atomB.GetNddoAlpha(this->theory); + | ^~~~~~ +am1/Am1.cpp: In member function 'virtual double MolDS_am1::Am1::GetDiatomCoreRepulsion1stDerivative(int, int, MolDS_base::CartesianType) const': +am1/Am1.cpp:179:11: warning: unused variable 'alphaA' [-Wunused-variable] + 179 | double alphaA = atomA.GetNddoAlpha(this->theory); + | ^~~~~~ +am1/Am1.cpp:180:11: warning: unused variable 'alphaB' [-Wunused-variable] + 180 | double alphaB = atomB.GetNddoAlpha(this->theory); + | ^~~~~~ +am1/Am1.cpp: In member function 'virtual double MolDS_am1::Am1::GetDiatomCoreRepulsion2ndDerivative(int, int, MolDS_base::CartesianType, MolDS_base::CartesianType) const': +am1/Am1.cpp:220:11: warning: unused variable 'alphaA' [-Wunused-variable] + 220 | double alphaA = atomA.GetNddoAlpha(this->theory); + | ^~~~~~ +am1/Am1.cpp:221:11: warning: unused variable 'alphaB' [-Wunused-variable] + 221 | double alphaB = atomB.GetNddoAlpha(this->theory); + | ^~~~~~ +base/InputParser.cpp: In member function 'void MolDS_base::InputParser::Parse(MolDS_base::Molecule*, int, char**) const': +base/InputParser.cpp:1187:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector >::size_type' {aka 'long unsigned int'} [-Wsign-compare] + 1187 | for(int i=0; i::size_type' {aka 'long unsigned int'} [-Wsign-compare] + 1692 | for(int i=0; isize(); i++){ + | ~^~~~~~~~~~~~~~~~ +base/InputParser.cpp: In member function 'void MolDS_base::InputParser::OutputMOPlotConditions() const': +base/InputParser.cpp:1825:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] + 1825 | for(int i=0; isize(); i++){ + | ~^~~~~~~~~~~~~~~~~~ +base/InputParser.cpp: In member function 'void MolDS_base::InputParser::OutputHolePlotConditions() const': +base/InputParser.cpp:1849:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] + 1849 | for(int i=0; isize(); i++){ + | ~^~~~~~~~~~~~~~~~~~ +base/InputParser.cpp: In member function 'void MolDS_base::InputParser::OutputParticlePlotConditions() const': +base/InputParser.cpp:1873:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] + 1873 | for(int i=0; isize(); i++){ + | ~^~~~~~~~~~~~~~~~~~ +base/InputParser.cpp: In member function 'void MolDS_base::InputParser::OutputInputTerms(std::vector >) const': +base/InputParser.cpp:1897:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector >::size_type' {aka 'long unsigned int'} [-Wsign-compare] + 1897 | for(int i=0; i&, int, T*, MolDS_mpi::molds_mpi_int) const [with T = double; MolDS_mpi::molds_mpi_int = long int]': +base/../mpi/MpiProcess.h:68:32: required from 'void MolDS_mpi::MpiProcess::Broadcast(T*, MolDS_mpi::molds_mpi_int, int) [with T = double; MolDS_mpi::molds_mpi_int = long int]' + 68 | this->SplitMessage2Chunks(chunks, tag, values, num); + | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~ +base/Molecule.cpp:878:54: required from here + 878 | MolDS_mpi::MpiProcess::GetInstance()->Broadcast(tmp, numTransported, root); + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~ +base/../mpi/MpiProcess.h:177:41: warning: narrowing conversion of 'num' from 'MolDS_mpi::molds_mpi_int' {aka 'long int'} to 'int' [-Wnarrowing] + 177 | Chunk chunk = {origianlTag, 0, num}; + | ^~~ base/loggers/../MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T****, size_t, size_t, size_t) const [with T = double; size_t = long unsigned int]': base/loggers/../MallocerFreer.h:156:25: required from 'void MolDS_base::MallocerFreer::Malloc(T*****, size_t, size_t, size_t, size_t) const [with T = double; size_t = long unsigned int]' 156 | this->Malloc(&p3d, size1*size2, size3, size4); @@ -1481,6 +1567,14 @@ base/loggers/../MallocerFreer.h:122:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 122 | 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){ + | ^~ base/loggers/../MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T***, size_t, size_t) const [with T = double; size_t = long unsigned int]': base/loggers/../MallocerFreer.h:111:25: required from 'void MolDS_base::MallocerFreer::Malloc(T****, size_t, size_t, size_t) const [with T = double; size_t = long unsigned int]' 111 | this->Malloc(&p2d, size1*size2, size3); @@ -1502,65 +1596,88 @@ 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 pm3/Pm3Pddg.cpp:35: -pm3/../base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] - 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;} - | ^~~~~~~~ -mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/NASCO.o nasco/NASCO.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -fopenmp -c -mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Optimizer.o optimization/Optimizer.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -fopenmp -c -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] +In file included from wrappers/Lapack.cpp:31: +wrappers/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T***, size_t, size_t) const [with T = double; size_t = long unsigned int]': +wrappers/Lapack.cpp:119:51: required from here + 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/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 -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -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 -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -fopenmp -c +In file included from optimization/SteepestDescent.cpp:38: +optimization/../base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;} | ^~~~~~~~ -base/loggers/MOLogger.cpp: In member function 'void MolDS_base_loggers::MOLogger::DrawMO(std::vector)': -base/loggers/MOLogger.cpp:96:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] - 96 | for(int i=0; iGetBoltzmann(); + | ^~ +rpmd/RPMD.cpp:171:8: warning: unused variable 'numAtom' [-Wunused-variable] + 171 | int numAtom = refferenceMolecule.GetNumberAtoms(); + | ^~~~~~~ +rpmd/RPMD.cpp: In member function 'void MolDS_rpmd::RPMD::CheckEnableTheoryType(MolDS_base::TheoryType, int)': +rpmd/RPMD.cpp:347:21: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] + 347 | for(int i=0; ienableGroundStateTheoryTypes.size();i++){ + | ~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +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 -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -fopenmp -c +rpmd/RPMD.cpp:355:21: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] + 355 | for(int i=0; ienableExcitedStateTheoryTypes.size();i++){ + | ~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +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 -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -fopenmp -c +nasco/NASCO.cpp: In member function 'void MolDS_nasco::NASCO::DoNASCO(MolDS_base::Molecule&)': +nasco/NASCO.cpp:169:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] + 169 | catch(MolDSException ex){ + | ^~ +nasco/NASCO.cpp:93:11: warning: unused variable 'time' [-Wunused-variable] + 93 | double time = 0.0; + | ^~~~ +nasco/NASCO.cpp: In member function 'void MolDS_nasco::NASCO::CheckEnableTheoryType(MolDS_base::TheoryType)': +nasco/NASCO.cpp:315:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] + 315 | for(int i=0; ienableTheoryTypes.size();i++){ + | ~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +In file included from nasco/NASCO.cpp:34: +nasco/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T***, size_t, size_t) const [with T = double; size_t = long unsigned int]': +nasco/NASCO.cpp:340:48: required from here + 340 | MallocerFreer::GetInstance()->Malloc(overlapAOs, dimOverlapAOs, dimOverlapAOs); + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +nasco/../base/MallocerFreer.h:77:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] + 77 | catch(MolDSException ex){ | ^~ -mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/ConjugateGradient.o optimization/ConjugateGradient.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -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] +optimization/Optimizer.cpp: In member function 'void MolDS_optimization::Optimizer::CheckEnableTheoryType(MolDS_base::TheoryType) const': +optimization/Optimizer.cpp:118:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] + 118 | for(int i=0; ienableTheoryTypes.size();i++){ + | ~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +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 mc/MC.cpp:38: -mc/../base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] +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){ + | ^~ +In file included from optimization/BFGS.cpp:43: +optimization/../base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;} | ^~~~~~~~ -In file included from rpmd/RPMD.cpp:38: -rpmd/../base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] +In file included from optimization/ConjugateGradient.cpp:34: +optimization/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T***, size_t, size_t) const [with T = double; size_t = long unsigned int]': +optimization/ConjugateGradient.cpp:91:51: required from here + 91 | MallocerFreer::GetInstance()->Malloc(&oldMatrixForce, molecule.GetNumberAtoms(), CartesianType_end); + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +optimization/../base/MallocerFreer.h:77:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] + 77 | catch(MolDSException ex){ + | ^~ +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;} | ^~~~~~~~ -In file included from optimization/ConjugateGradient.cpp:38: +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;} | ^~~~~~~~ -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;} - | ^~~~~~~~ -am1/Am1.cpp: In member function 'virtual double MolDS_am1::Am1::GetDiatomCoreRepulsionEnergy(int, int) const': -am1/Am1.cpp:147:11: warning: unused variable 'alphaA' [-Wunused-variable] - 147 | double alphaA = atomA.GetNddoAlpha(this->theory); - | ^~~~~~ -am1/Am1.cpp:148:11: warning: unused variable 'alphaB' [-Wunused-variable] - 148 | double alphaB = atomB.GetNddoAlpha(this->theory); - | ^~~~~~ -am1/Am1.cpp: In member function 'virtual double MolDS_am1::Am1::GetDiatomCoreRepulsion1stDerivative(int, int, MolDS_base::CartesianType) const': -am1/Am1.cpp:179:11: warning: unused variable 'alphaA' [-Wunused-variable] - 179 | double alphaA = atomA.GetNddoAlpha(this->theory); - | ^~~~~~ -am1/Am1.cpp:180:11: warning: unused variable 'alphaB' [-Wunused-variable] - 180 | double alphaB = atomB.GetNddoAlpha(this->theory); - | ^~~~~~ -am1/Am1.cpp: In member function 'virtual double MolDS_am1::Am1::GetDiatomCoreRepulsion2ndDerivative(int, int, MolDS_base::CartesianType, MolDS_base::CartesianType) const': -am1/Am1.cpp:220:11: warning: unused variable 'alphaA' [-Wunused-variable] - 220 | double alphaA = atomA.GetNddoAlpha(this->theory); - | ^~~~~~ -am1/Am1.cpp:221:11: warning: unused variable 'alphaB' [-Wunused-variable] - 221 | double alphaB = atomB.GetNddoAlpha(this->theory); - | ^~~~~~ 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, @@ -1571,10 +1688,16 @@ /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/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 /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( + | ^~~~~~~~~~~~~~~~~~~~ cndo/Cndo2.cpp: In member function 'void MolDS_cndo::Cndo2::CheckEnableAtomType(const MolDS_base::Molecule&) const': cndo/Cndo2.cpp:333:21: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] 333 | for(int j=0; jenableAtomTypes.size(); j++){ @@ -1615,15 +1738,126 @@ cndo/Cndo2.cpp:1494:37: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 1494 | catch(MolDSException ex){ | ^~ +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); + | ^~~~~~~~~~~~ cndo/Cndo2.cpp: In member function 'virtual void MolDS_cndo::Cndo2::CalcGammaAB(double**, const MolDS_base::Molecule&) const': cndo/Cndo2.cpp:1717:34: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 1717 | catch(MolDSException ex){ | ^~ +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){ + | ^~ cndo/Cndo2.cpp: In member function 'void MolDS_cndo::Cndo2::CalcCartesianMatrixByGTOExpansion(double***, const MolDS_base::Molecule&, MolDS_base::STOnGType) const': cndo/Cndo2.cpp:1876:37: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 1876 | catch(MolDSException ex){ | ^~ -mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/SteepestDescent.o optimization/SteepestDescent.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -fopenmp -c +mndo/Mndo.cpp: In member function 'void MolDS_mndo::Mndo::CalcHessianSCF(double**, bool) const': +mndo/Mndo.cpp:1839:20: warning: unused variable 'firstAOIndexA' [-Wunused-variable] + 1839 | int firstAOIndexA = atomA.GetFirstAOIndex(); + | ^~~~~~~~~~~~~ +mndo/Mndo.cpp:1840:20: warning: unused variable 'lastAOIndexA' [-Wunused-variable] + 1840 | int lastAOIndexA = atomA.GetLastAOIndex(); + | ^~~~~~~~~~~~ +mndo/Mndo.cpp:1932:31: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] + 1932 | catch(MolDSException ex){ + | ^~ +mndo/Mndo.cpp:1962:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] + 1962 | catch(MolDSException ex){ + | ^~ +mndo/Mndo.cpp: In member function 'void MolDS_mndo::Mndo::CalcOrbitalElectronPopulation1stDerivatives(double****) const': +mndo/Mndo.cpp:2022:36: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] + 2022 | for(int k=0; k&, const std::vector&) const': +mndo/Mndo.cpp:2090:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] + 2090 | catch(MolDSException ex){ + | ^~ +mndo/Mndo.cpp: In member function 'void MolDS_mndo::Mndo::CalcStaticFirstOrderFocks(double**, const std::vector&, const std::vector&) const': +mndo/Mndo.cpp:2114:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] + 2114 | catch(MolDSException ex){ + | ^~ +mndo/Mndo.cpp: In member function 'void MolDS_mndo::Mndo::CalcStaticFirstOrderFock(double*, const std::vector&, const std::vector&, int, MolDS_base::CartesianType) const': +mndo/Mndo.cpp:2192:27: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] + 2192 | for(int i=0; i::size_type' {aka 'long unsigned int'} [-Wsign-compare] + 2194 | if(i&, const std::vector&) const': +mndo/Mndo.cpp:2393:17: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] + 2393 | if(i::size_type' {aka 'long unsigned int'} [-Wsign-compare] + 2407 | for(int i=0; i::size_type' {aka 'long unsigned int'} [-Wsign-compare] + 2410 | for(int j=0; j::size_type' {aka 'long unsigned int'} [-Wsign-compare] + 2422 | for(int j=0; j&)': +mndo/Mndo.cpp:2757:33: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] + 2757 | for(int n=0; n::size_type' {aka 'long unsigned int'} [-Wsign-compare] + 2770 | for(int n=0; 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(); + | ^~~~~~~~~~~ +mndo/Mndo.cpp: In member function 'void MolDS_mndo::Mndo::RotateDiatomicTwoElecsTwoCores1stDerivativesToSpaceFrame(double*****, const double* const* const* const*, const double* const*, const double* const* const*) const': +mndo/Mndo.cpp:4284:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] + 4284 | catch(MolDSException ex){ + | ^~ +mndo/Mndo.cpp: In member function 'void MolDS_mndo::Mndo::RotateDiatomicTwoElecsTwoCores2ndDerivativesToSpaceFrame(double******, const double* const* const* const*, const double* const* const* const* const*, const double* const*, const double* const* const*, const double* const* const* const*) const': +mndo/Mndo.cpp:4538:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] + 4538 | catch(MolDSException ex){ + | ^~ cndo/Cndo2.cpp: In member function 'virtual void MolDS_cndo::Cndo2::CalcOverlapAOsWithAnotherConfiguration(double**, const MolDS_base::Molecule&) const': cndo/Cndo2.cpp:3841:15: warning: unused variable 'isSymmetricOverlapAOs' [-Wunused-variable] 3841 | bool isSymmetricOverlapAOs = false; @@ -1638,6 +1872,16 @@ cndo/Cndo2.cpp:3877:31: warning: unused variable 'rhsElectronicStructure' [-Wunused-variable] 3877 | const ElectronicStructure* rhsElectronicStructure = this; | ^~~~~~~~~~~~~~~~~~~~~~ +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( + | ^~~~~~~~~~~~~~~~~~~~ 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){ @@ -1646,118 +1890,6 @@ 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/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 -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -fopenmp -c -pm3/Pm3Pddg.cpp: In member function 'virtual double MolDS_pm3::Pm3Pddg::GetDiatomCoreRepulsion2ndDerivative(int, int, MolDS_base::CartesianType, MolDS_base::CartesianType) const': -pm3/Pm3Pddg.cpp:213:11: warning: unused variable 'pddgExponent' [-Wunused-variable] - 213 | double pddgExponent = -10.0; - | ^~~~~~~~~~~~ -mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/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 -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -fopenmp -c -In file included from cndo/Cndo2.cpp:36: -cndo/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T***, size_t, size_t) const [with T = double; size_t = long unsigned int]': -cndo/Cndo2.cpp:287:48: required from here - 287 | MallocerFreer::GetInstance()->Malloc(&this->fockMatrix, - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~ - 288 | this->molecule->GetTotalNumberAOs(), - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 289 | this->molecule->GetTotalNumberAOs()); - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -cndo/../base/MallocerFreer.h:77:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] - 77 | catch(MolDSException ex){ - | ^~ -cndo/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T****, size_t, size_t, size_t) const [with T = double; size_t = long unsigned int]': -cndo/Cndo2.cpp:300:48: required from here - 300 | MallocerFreer::GetInstance()->Malloc(&this->cartesianMatrix, - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~ - 301 | CartesianType_end, - | ~~~~~~~~~~~~~~~~~~ - 302 | this->molecule->GetTotalNumberAOs(), - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 303 | this->molecule->GetTotalNumberAOs()); - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -cndo/../base/MallocerFreer.h:122:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] - 122 | catch(MolDSException ex){ - | ^~ -In file included from cndo/Cndo2.cpp:40: -cndo/../mpi/AsyncCommunicator.h: In instantiation of 'void MolDS_mpi::AsyncCommunicator::Run() [with T = double]': -cndo/Cndo2.cpp:1446:50: required from here - 1446 | boost::thread communicationThread( boost::bind(&MolDS_mpi::AsyncCommunicator::Run, &asyncCommunicator) ); - | ~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -cndo/../mpi/AsyncCommunicator.h:62:43: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] - 62 | catch(MolDS_base::MolDSException ex){ - | ^~ -cndo/../mpi/AsyncCommunicator.h:32:11: warning: unused variable 'mpiRank' [-Wunused-variable] - 32 | int mpiRank = MolDS_mpi::MpiProcess::GetInstance()->GetRank(); - | ^~~~~~~ -In file included from cndo/Cndo2.cpp:39: -cndo/../mpi/MpiProcess.h: In instantiation of 'void MolDS_mpi::MpiProcess::Broadcast(T*, MolDS_mpi::molds_mpi_int, int) [with T = double; MolDS_mpi::molds_mpi_int = long int]': -cndo/Cndo2.cpp:1522:51: required from here - 1522 | MolDS_mpi::MpiProcess::GetInstance()->Broadcast(buff, num, mpiHeadRank); - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~ -cndo/../mpi/MpiProcess.h:69:31: warning: comparison of integer expressions of different signedness: 'MolDS_mpi::molds_mpi_int' {aka 'long int'} and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] - 69 | for(molds_mpi_int i=0; iSend(mInfo.dest, - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~ - 39 | mInfo.tag, - | ~~~~~~~~~~ - 40 | reinterpret_cast(mInfo.vectorPtr), - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 41 | mInfo.num); - | ~~~~~~~~~~ -cndo/Cndo2.cpp:1446:50: required from here - 1446 | boost::thread communicationThread( boost::bind(&MolDS_mpi::AsyncCommunicator::Run, &asyncCommunicator) ); - | ~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -cndo/../mpi/MpiProcess.h:40:31: warning: comparison of integer expressions of different signedness: 'MolDS_mpi::molds_mpi_int' {aka 'long int'} and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] - 40 | for(molds_mpi_int i=0; iRecv(mInfo.source, - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~ - 45 | mInfo.tag, - | ~~~~~~~~~~ - 46 | reinterpret_cast(mInfo.vectorPtr), - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 47 | mInfo.num); - | ~~~~~~~~~~ -cndo/Cndo2.cpp:1446:50: required from here - 1446 | boost::thread communicationThread( boost::bind(&MolDS_mpi::AsyncCommunicator::Run, &asyncCommunicator) ); - | ~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -cndo/../mpi/MpiProcess.h:54:31: warning: comparison of integer expressions of different signedness: 'MolDS_mpi::molds_mpi_int' {aka 'long int'} and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] - 54 | for(molds_mpi_int i=0; i&, int, T*, MolDS_mpi::molds_mpi_int) const [with T = double; MolDS_mpi::molds_mpi_int = long int]': -cndo/../mpi/MpiProcess.h:68:32: required from 'void MolDS_mpi::MpiProcess::Broadcast(T*, MolDS_mpi::molds_mpi_int, int) [with T = double; MolDS_mpi::molds_mpi_int = long int]' - 68 | this->SplitMessage2Chunks(chunks, tag, values, num); - | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~ -cndo/Cndo2.cpp:1522:51: required from here - 1522 | MolDS_mpi::MpiProcess::GetInstance()->Broadcast(buff, num, mpiHeadRank); - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~ -cndo/../mpi/MpiProcess.h:177:41: warning: narrowing conversion of 'num' from 'MolDS_mpi::molds_mpi_int' {aka 'long int'} to 'int' [-Wnarrowing] - 177 | Chunk chunk = {origianlTag, 0, num}; - | ^~~ -cndo/../mpi/MpiProcess.h: In instantiation of 'void MolDS_mpi::MpiProcess::SplitMessage2Chunks(std::vector&, int, T*, MolDS_mpi::molds_mpi_int) const [with T = const double; MolDS_mpi::molds_mpi_int = long int]': -cndo/../mpi/MpiProcess.h:39:32: required from 'void MolDS_mpi::MpiProcess::Send(int, int, const T*, MolDS_mpi::molds_mpi_int) [with T = double; MolDS_mpi::molds_mpi_int = long int]' - 39 | this->SplitMessage2Chunks(chunks, tag, values, num); - | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~ -cndo/../mpi/AsyncCommunicator.h:38:58: required from 'void MolDS_mpi::AsyncCommunicator::Run() [with T = double]' - 38 | MolDS_mpi::MpiProcess::GetInstance()->Send(mInfo.dest, - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~ - 39 | mInfo.tag, - | ~~~~~~~~~~ - 40 | reinterpret_cast(mInfo.vectorPtr), - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 41 | mInfo.num); - | ~~~~~~~~~~ -cndo/Cndo2.cpp:1446:50: required from here - 1446 | boost::thread communicationThread( boost::bind(&MolDS_mpi::AsyncCommunicator::Run, &asyncCommunicator) ); - | ~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -cndo/../mpi/MpiProcess.h:177:41: warning: narrowing conversion of 'num' from 'MolDS_mpi::molds_mpi_int' {aka 'long int'} to 'int' [-Wnarrowing] - 177 | Chunk chunk = {origianlTag, 0, num}; - | ^~~ -mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/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 -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -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, @@ -1787,7 +1919,6 @@ zindo/ZindoS.cpp:898:31: warning: unused variable 'rhsElectronicStructure' [-Wunused-variable] 898 | const ElectronicStructure* rhsElectronicStructure = this; | ^~~~~~~~~~~~~~~~~~~~~~ -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 -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -fopenmp -c zindo/ZindoS.cpp: In member function 'virtual void MolDS_zindo::ZindoS::CalcCISProperties()': zindo/ZindoS.cpp:1248:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 1248 | catch(MolDSException ex){ @@ -1858,10 +1989,6 @@ zindo/ZindoS.cpp:2268:31: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 2268 | 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;} - | ^~~~~~~~ zindo/ZindoS.cpp:2304:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 2304 | catch(MolDSException ex){ | ^~ @@ -1937,10 +2064,35 @@ zindo/ZindoS.cpp:3304:31: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 3304 | catch(MolDSException ex){ | ^~ +In file included from cndo/Cndo2.cpp:36: +cndo/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T***, size_t, size_t) const [with T = double; size_t = long unsigned int]': +cndo/Cndo2.cpp:287:48: required from here + 287 | MallocerFreer::GetInstance()->Malloc(&this->fockMatrix, + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~ + 288 | this->molecule->GetTotalNumberAOs(), + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 289 | this->molecule->GetTotalNumberAOs()); + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +cndo/../base/MallocerFreer.h:77:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] + 77 | catch(MolDSException ex){ + | ^~ zindo/ZindoS.cpp: In member function 'void MolDS_zindo::ZindoS::CalcGammaNRMinusKNRMatrix(double**, const std::vector&) const': zindo/ZindoS.cpp:3342:34: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 3342 | catch(MolDSException ex){ | ^~ +cndo/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T****, size_t, size_t, size_t) const [with T = double; size_t = long unsigned int]': +cndo/Cndo2.cpp:300:48: required from here + 300 | MallocerFreer::GetInstance()->Malloc(&this->cartesianMatrix, + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~ + 301 | CartesianType_end, + | ~~~~~~~~~~~~~~~~~~ + 302 | this->molecule->GetTotalNumberAOs(), + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 303 | this->molecule->GetTotalNumberAOs()); + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +cndo/../base/MallocerFreer.h:122:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] + 122 | catch(MolDSException ex){ + | ^~ zindo/ZindoS.cpp: In member function 'void MolDS_zindo::ZindoS::CalcKRDagerGammaRInvMatrix(double**, const std::vector&, const std::vector&) const': zindo/ZindoS.cpp:3403:34: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 3403 | catch(MolDSException ex){ @@ -1958,320 +2110,25 @@ 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 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;} - | ^~~~~~~~ -rpmd/RPMD.cpp: In member function 'void MolDS_rpmd::RPMD::DoRPMD(const MolDS_base::Molecule&)': -rpmd/RPMD.cpp:169:11: warning: unused variable 'kB' [-Wunused-variable] - 169 | double kB = Parameters::GetInstance()->GetBoltzmann(); - | ^~ -rpmd/RPMD.cpp:171:8: warning: unused variable 'numAtom' [-Wunused-variable] - 171 | int numAtom = refferenceMolecule.GetNumberAtoms(); - | ^~~~~~~ -rpmd/RPMD.cpp: In member function 'void MolDS_rpmd::RPMD::CheckEnableTheoryType(MolDS_base::TheoryType, int)': -rpmd/RPMD.cpp:347:21: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] - 347 | for(int i=0; ienableGroundStateTheoryTypes.size();i++){ - | ~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -rpmd/RPMD.cpp:355:21: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] - 355 | for(int i=0; ienableExcitedStateTheoryTypes.size();i++){ - | ~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -In file included from zindo/ZindoS.cpp:36: -zindo/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Free(T*****, size_t, size_t, size_t, size_t) const [with T = double; size_t = long unsigned int]': -zindo/ZindoS.cpp:93:49: required from here - 93 | MallocerFreer::GetInstance()->Free(&this->nishimotoMatagaMatrix, - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 94 | this->molecule->GetNumberAtoms(), - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 95 | OrbitalType_end, - | ~~~~~~~~~~~~~~~~ - 96 | this->molecule->GetNumberAtoms(), - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 97 | OrbitalType_end); - | ~~~~~~~~~~~~~~~~ -zindo/../base/MallocerFreer.h:183:10: warning: unused variable 'p1d' [-Wunused-variable] - 183 | T *p1d=NULL, **p2d=NULL, ***p3d=NULL,****p4d=NULL; - | ^~~ -zindo/../base/MallocerFreer.h:183:22: warning: unused variable 'p2d' [-Wunused-variable] - 183 | T *p1d=NULL, **p2d=NULL, ***p3d=NULL,****p4d=NULL; - | ^~~ -zindo/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T*****, size_t, size_t, size_t, size_t) const [with T = double; size_t = long unsigned int]': -zindo/ZindoS.cpp:139:51: required from here - 139 | MallocerFreer::GetInstance()->Malloc(&this->nishimotoMatagaMatrix, - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 140 | this->molecule->GetNumberAtoms(), - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 141 | OrbitalType_end, - | ~~~~~~~~~~~~~~~~ - 142 | this->molecule->GetNumberAtoms(), - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 143 | OrbitalType_end); - | ~~~~~~~~~~~~~~~~ -zindo/../base/MallocerFreer.h:168:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] - 168 | catch(MolDSException ex){ - | ^~ -zindo/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T***, size_t, size_t) const [with T = double; size_t = long unsigned int]': -zindo/ZindoS.cpp:837:51: required from here - 837 | MallocerFreer::GetInstance()->Malloc(&tmpMatrix1, numberOcc, numberOcc); - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -zindo/../base/MallocerFreer.h:77:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] - 77 | catch(MolDSException ex){ - | ^~ -zindo/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T****, size_t, size_t, size_t) const [with T = double; size_t = long unsigned int]': -zindo/ZindoS.cpp:1104:51: required from here - 1104 | MallocerFreer::GetInstance()->Malloc(&dipoleMOs, CartesianType_end, totalNumberAOs, totalNumberAOs); - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -zindo/../base/MallocerFreer.h:122:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] - 122 | catch(MolDSException ex){ - | ^~ -In file included from zindo/ZindoS.cpp:39: -zindo/../mpi/MpiProcess.h: In instantiation of 'void MolDS_mpi::MpiProcess::Recv(int, int, T*, MolDS_mpi::molds_mpi_int) [with T = double; MolDS_mpi::molds_mpi_int = long int]': -zindo/ZindoS.cpp:1267:52: required from here - 1267 | MolDS_mpi::MpiProcess::GetInstance()->Recv(source, tag, &this->electronicTransitionDipoleMoments[k][0][0], numTransported); - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -zindo/../mpi/MpiProcess.h:54:31: warning: comparison of integer expressions of different signedness: 'MolDS_mpi::molds_mpi_int' {aka 'long int'} and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] - 54 | for(molds_mpi_int i=0; iSend(dest, tag, &this->electronicTransitionDipoleMoments[k][0][0], numTransported); - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -zindo/../mpi/MpiProcess.h:40:31: warning: comparison of integer expressions of different signedness: 'MolDS_mpi::molds_mpi_int' {aka 'long int'} and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] - 40 | for(molds_mpi_int i=0; iBroadcast(&this->electronicTransitionDipoleMoments[0][0][0], numTransported, root); - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -zindo/../mpi/MpiProcess.h:69:31: warning: comparison of integer expressions of different signedness: 'MolDS_mpi::molds_mpi_int' {aka 'long int'} and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] - 69 | for(molds_mpi_int i=0; i, &asyncCommunicator) ); +In file included from cndo/Cndo2.cpp:40: +cndo/../mpi/AsyncCommunicator.h: In instantiation of 'void MolDS_mpi::AsyncCommunicator::Run() [with T = double]': +cndo/Cndo2.cpp:1446:50: required from here + 1446 | boost::thread communicationThread( boost::bind(&MolDS_mpi::AsyncCommunicator::Run, &asyncCommunicator) ); | ~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -zindo/../mpi/AsyncCommunicator.h:62:43: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] +cndo/../mpi/AsyncCommunicator.h:62:43: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 62 | catch(MolDS_base::MolDSException ex){ | ^~ -zindo/../mpi/AsyncCommunicator.h:32:11: warning: unused variable 'mpiRank' [-Wunused-variable] +cndo/../mpi/AsyncCommunicator.h:32:11: warning: unused variable 'mpiRank' [-Wunused-variable] 32 | int mpiRank = MolDS_mpi::MpiProcess::GetInstance()->GetRank(); | ^~~~~~~ -zindo/../mpi/MpiProcess.h: In instantiation of 'void MolDS_mpi::MpiProcess::AllReduce(T*, MolDS_mpi::molds_mpi_int, Op) [with T = double; Op = std::plus; MolDS_mpi::molds_mpi_int = long int]': -zindo/ZindoS.cpp:3843:51: required from here - 3843 | MolDS_mpi::MpiProcess::GetInstance()->AllReduce(&this->matrixForce[0][0][0], numTransported, std::plus()); - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -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 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;} - | ^~~~~~~~ -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 'long unsigned int'} [-Wsign-compare] - 244 | for(int i=0; ienableTheoryTypes.size();i++){ - | ~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -zindo/../mpi/MpiProcess.h: In instantiation of 'void MolDS_mpi::MpiProcess::SplitMessage2Chunks(std::vector&, int, T*, MolDS_mpi::molds_mpi_int) const [with T = double; MolDS_mpi::molds_mpi_int = long int]': -zindo/../mpi/MpiProcess.h:53:32: required from 'void MolDS_mpi::MpiProcess::Recv(int, int, T*, MolDS_mpi::molds_mpi_int) [with T = double; MolDS_mpi::molds_mpi_int = long int]' - 53 | this->SplitMessage2Chunks(chunks, tag, values, num); - | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~ -zindo/ZindoS.cpp:1267:52: required from here - 1267 | MolDS_mpi::MpiProcess::GetInstance()->Recv(source, tag, &this->electronicTransitionDipoleMoments[k][0][0], numTransported); - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -zindo/../mpi/MpiProcess.h:177:41: warning: narrowing conversion of 'num' from 'MolDS_mpi::molds_mpi_int' {aka 'long int'} to 'int' [-Wnarrowing] - 177 | Chunk chunk = {origianlTag, 0, num}; - | ^~~ -zindo/../mpi/MpiProcess.h: In instantiation of 'void MolDS_mpi::MpiProcess::SplitMessage2Chunks(std::vector&, int, T*, MolDS_mpi::molds_mpi_int) const [with T = const double; MolDS_mpi::molds_mpi_int = long int]': -zindo/../mpi/MpiProcess.h:39:32: required from 'void MolDS_mpi::MpiProcess::Send(int, int, const T*, MolDS_mpi::molds_mpi_int) [with T = double; MolDS_mpi::molds_mpi_int = long int]' - 39 | this->SplitMessage2Chunks(chunks, tag, values, num); - | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~ -zindo/ZindoS.cpp:1276:52: required from here - 1276 | MolDS_mpi::MpiProcess::GetInstance()->Send(dest, tag, &this->electronicTransitionDipoleMoments[k][0][0], numTransported); - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -zindo/../mpi/MpiProcess.h:177:41: warning: narrowing conversion of 'num' from 'MolDS_mpi::molds_mpi_int' {aka 'long int'} to 'int' [-Wnarrowing] - 177 | Chunk chunk = {origianlTag, 0, num}; - | ^~~ -zindo/../mpi/MpiProcess.h: In instantiation of 'void MolDS_mpi::MpiProcess::AllReduce(const T*, MolDS_mpi::molds_mpi_int, T*, Op) [with T = double; Op = std::plus; MolDS_mpi::molds_mpi_int = long int]': -zindo/../mpi/MpiProcess.h:105:25: required from 'void MolDS_mpi::MpiProcess::AllReduce(T*, MolDS_mpi::molds_mpi_int, Op) [with T = double; Op = std::plus; MolDS_mpi::molds_mpi_int = long int]' - 105 | this->AllReduce(values, num, tmpValues, op); - | ~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~ -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 'long int'} and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] - 92 | for(molds_mpi_int i=0; iBroadcast(buff, num, mpiHeadRank); + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~ +cndo/../mpi/MpiProcess.h:69:31: warning: comparison of integer expressions of different signedness: 'MolDS_mpi::molds_mpi_int' {aka 'long int'} and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] + 69 | for(molds_mpi_int i=0; irequiresVdWSCF = 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 -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -fopenmp -c -optimization/Optimizer.cpp: In member function 'void MolDS_optimization::Optimizer::CheckEnableTheoryType(MolDS_base::TheoryType) const': -optimization/Optimizer.cpp:118:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] - 118 | for(int i=0; ienableTheoryTypes.size();i++){ - | ~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -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/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){ - | ^~ -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/ConjugateGradient.cpp:34: -optimization/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T***, size_t, size_t) const [with T = double; size_t = long unsigned int]': -optimization/ConjugateGradient.cpp:91:51: required from here - 91 | MallocerFreer::GetInstance()->Malloc(&oldMatrixForce, molecule.GetNumberAtoms(), CartesianType_end); - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -optimization/../base/MallocerFreer.h:77:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] - 77 | catch(MolDSException ex){ - | ^~ -nasco/NASCO.cpp: In member function 'void MolDS_nasco::NASCO::DoNASCO(MolDS_base::Molecule&)': -nasco/NASCO.cpp:169:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] - 169 | catch(MolDSException ex){ - | ^~ -nasco/NASCO.cpp:93:11: warning: unused variable 'time' [-Wunused-variable] - 93 | double time = 0.0; - | ^~~~ -nasco/NASCO.cpp: In member function 'void MolDS_nasco::NASCO::CheckEnableTheoryType(MolDS_base::TheoryType)': -nasco/NASCO.cpp:315:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] - 315 | for(int i=0; ienableTheoryTypes.size();i++){ - | ~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -mndo/Mndo.cpp: In member function 'virtual double MolDS_mndo::Mndo::GetMolecularIntegralElement(int, int, int, int, const MolDS_base::Molecule&, const double* const*, const double* const*) const': -mndo/Mndo.cpp:730:37: warning: unused variable 'orbitalSigma' [-Wunused-variable] - 730 | OrbitalType orbitalSigma = atomB.GetValence(sigma-firstAOIndexB); - | ^~~~~~~~~~~~ -mndo/Mndo.cpp: In member function 'virtual void MolDS_mndo::Mndo::CalcCISMatrix(double**) const': -mndo/Mndo.cpp:885:46: warning: unused variable 'orbitalSigma' [-Wunused-variable] - 885 | OrbitalType orbitalSigma = atomB.GetValence(sigma-firstAOIndexB); - | ^~~~~~~~~~~~ -mndo/Mndo.cpp:969:31: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] - 969 | catch(MolDSException ex){ - | ^~ -mndo/Mndo.cpp: In member function 'void MolDS_mndo::Mndo::CalcHessianSCF(double**, bool) const': -mndo/Mndo.cpp:1839:20: warning: unused variable 'firstAOIndexA' [-Wunused-variable] - 1839 | int firstAOIndexA = atomA.GetFirstAOIndex(); - | ^~~~~~~~~~~~~ -mndo/Mndo.cpp:1840:20: warning: unused variable 'lastAOIndexA' [-Wunused-variable] - 1840 | int lastAOIndexA = atomA.GetLastAOIndex(); - | ^~~~~~~~~~~~ -mndo/Mndo.cpp:1932:31: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] - 1932 | catch(MolDSException ex){ - | ^~ -mndo/Mndo.cpp:1962:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] - 1962 | catch(MolDSException ex){ - | ^~ -mndo/Mndo.cpp: In member function 'void MolDS_mndo::Mndo::CalcOrbitalElectronPopulation1stDerivatives(double****) const': -mndo/Mndo.cpp:2022:36: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] - 2022 | for(int k=0; k&, const std::vector&) const': -mndo/Mndo.cpp:2090:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] - 2090 | catch(MolDSException ex){ - | ^~ -mndo/Mndo.cpp: In member function 'void MolDS_mndo::Mndo::CalcStaticFirstOrderFocks(double**, const std::vector&, const std::vector&) const': -mndo/Mndo.cpp:2114:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] - 2114 | catch(MolDSException ex){ - | ^~ -mndo/Mndo.cpp: In member function 'void MolDS_mndo::Mndo::CalcStaticFirstOrderFock(double*, const std::vector&, const std::vector&, int, MolDS_base::CartesianType) const': -mndo/Mndo.cpp:2192:27: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] - 2192 | for(int i=0; i::size_type' {aka 'long unsigned int'} [-Wsign-compare] - 2194 | if(i&, const std::vector&) const': -mndo/Mndo.cpp:2393:17: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] - 2393 | if(i::size_type' {aka 'long unsigned int'} [-Wsign-compare] - 2407 | for(int i=0; i::size_type' {aka 'long unsigned int'} [-Wsign-compare] - 2410 | for(int j=0; j::size_type' {aka 'long unsigned int'} [-Wsign-compare] - 2422 | for(int j=0; j&)': -mndo/Mndo.cpp:2757:33: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] - 2757 | for(int n=0; n::size_type' {aka 'long unsigned int'} [-Wsign-compare] - 2770 | for(int n=0; nGetHeadRank(); - | ^~~~~~~~~~~ -In file included from nasco/NASCO.cpp:34: -nasco/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T***, size_t, size_t) const [with T = double; size_t = long unsigned int]': -nasco/NASCO.cpp:340:48: required from here - 340 | MallocerFreer::GetInstance()->Malloc(overlapAOs, dimOverlapAOs, dimOverlapAOs); - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -nasco/../base/MallocerFreer.h:77:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] - 77 | catch(MolDSException ex){ - | ^~ -mndo/Mndo.cpp: In member function 'void MolDS_mndo::Mndo::CalcTwoElecsAtomEpcCores(double******, const MolDS_base::Molecule&) const': -mndo/Mndo.cpp:3742:34: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] - 3742 | catch(MolDSException ex){ - | ^~ -mndo/Mndo.cpp:3693:8: warning: unused variable 'mpiHeadRank' [-Wunused-variable] - 3693 | int mpiHeadRank = MolDS_mpi::MpiProcess::GetInstance()->GetHeadRank(); - | ^~~~~~~~~~~ -mndo/Mndo.cpp: In member function 'void MolDS_mndo::Mndo::RotateDiatomicTwoElecsTwoCores1stDerivativesToSpaceFrame(double*****, const double* const* const* const*, const double* const*, const double* const* const*) const': -mndo/Mndo.cpp:4284:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] - 4284 | catch(MolDSException ex){ - | ^~ -mndo/Mndo.cpp: In member function 'void MolDS_mndo::Mndo::RotateDiatomicTwoElecsTwoCores2ndDerivativesToSpaceFrame(double******, const double* const* const* const*, const double* const* const* const* const*, const double* const*, const double* const* const*, const double* const* const* const*) const': -mndo/Mndo.cpp:4538:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] - 4538 | catch(MolDSException ex){ - | ^~ In file included from mndo/Mndo.cpp:34: mndo/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Free(T*****, size_t, size_t, size_t, size_t) const [with T = double; size_t = long unsigned int]': mndo/Mndo.cpp:95:46: required from here @@ -2427,6 +2284,136 @@ mndo/../mpi/AsyncCommunicator.h:32:11: warning: unused variable 'mpiRank' [-Wunused-variable] 32 | int mpiRank = MolDS_mpi::MpiProcess::GetInstance()->GetRank(); | ^~~~~~~ +cndo/../mpi/MpiProcess.h: In instantiation of 'void MolDS_mpi::MpiProcess::Send(int, int, const T*, MolDS_mpi::molds_mpi_int) [with T = double; MolDS_mpi::molds_mpi_int = long int]': +cndo/../mpi/AsyncCommunicator.h:38:58: required from 'void MolDS_mpi::AsyncCommunicator::Run() [with T = double]' + 38 | MolDS_mpi::MpiProcess::GetInstance()->Send(mInfo.dest, + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~ + 39 | mInfo.tag, + | ~~~~~~~~~~ + 40 | reinterpret_cast(mInfo.vectorPtr), + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 41 | mInfo.num); + | ~~~~~~~~~~ +cndo/Cndo2.cpp:1446:50: required from here + 1446 | boost::thread communicationThread( boost::bind(&MolDS_mpi::AsyncCommunicator::Run, &asyncCommunicator) ); + | ~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +cndo/../mpi/MpiProcess.h:40:31: warning: comparison of integer expressions of different signedness: 'MolDS_mpi::molds_mpi_int' {aka 'long int'} and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] + 40 | for(molds_mpi_int i=0; iRecv(mInfo.source, + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~ + 45 | mInfo.tag, + | ~~~~~~~~~~ + 46 | reinterpret_cast(mInfo.vectorPtr), + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 47 | mInfo.num); + | ~~~~~~~~~~ +cndo/Cndo2.cpp:1446:50: required from here + 1446 | boost::thread communicationThread( boost::bind(&MolDS_mpi::AsyncCommunicator::Run, &asyncCommunicator) ); + | ~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +cndo/../mpi/MpiProcess.h:54:31: warning: comparison of integer expressions of different signedness: 'MolDS_mpi::molds_mpi_int' {aka 'long int'} and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] + 54 | for(molds_mpi_int i=0; iFree(&this->nishimotoMatagaMatrix, + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 94 | this->molecule->GetNumberAtoms(), + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 95 | OrbitalType_end, + | ~~~~~~~~~~~~~~~~ + 96 | this->molecule->GetNumberAtoms(), + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 97 | OrbitalType_end); + | ~~~~~~~~~~~~~~~~ +zindo/../base/MallocerFreer.h:183:10: warning: unused variable 'p1d' [-Wunused-variable] + 183 | T *p1d=NULL, **p2d=NULL, ***p3d=NULL,****p4d=NULL; + | ^~~ +zindo/../base/MallocerFreer.h:183:22: warning: unused variable 'p2d' [-Wunused-variable] + 183 | T *p1d=NULL, **p2d=NULL, ***p3d=NULL,****p4d=NULL; + | ^~~ +cndo/../mpi/MpiProcess.h: In instantiation of 'void MolDS_mpi::MpiProcess::SplitMessage2Chunks(std::vector&, int, T*, MolDS_mpi::molds_mpi_int) const [with T = double; MolDS_mpi::molds_mpi_int = long int]': +cndo/../mpi/MpiProcess.h:68:32: required from 'void MolDS_mpi::MpiProcess::Broadcast(T*, MolDS_mpi::molds_mpi_int, int) [with T = double; MolDS_mpi::molds_mpi_int = long int]' + 68 | this->SplitMessage2Chunks(chunks, tag, values, num); + | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~ +cndo/Cndo2.cpp:1522:51: required from here + 1522 | MolDS_mpi::MpiProcess::GetInstance()->Broadcast(buff, num, mpiHeadRank); + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~ +cndo/../mpi/MpiProcess.h:177:41: warning: narrowing conversion of 'num' from 'MolDS_mpi::molds_mpi_int' {aka 'long int'} to 'int' [-Wnarrowing] + 177 | Chunk chunk = {origianlTag, 0, num}; + | ^~~ +zindo/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T*****, size_t, size_t, size_t, size_t) const [with T = double; size_t = long unsigned int]': +zindo/ZindoS.cpp:139:51: required from here + 139 | MallocerFreer::GetInstance()->Malloc(&this->nishimotoMatagaMatrix, + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 140 | this->molecule->GetNumberAtoms(), + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 141 | OrbitalType_end, + | ~~~~~~~~~~~~~~~~ + 142 | this->molecule->GetNumberAtoms(), + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 143 | OrbitalType_end); + | ~~~~~~~~~~~~~~~~ +zindo/../base/MallocerFreer.h:168:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] + 168 | catch(MolDSException ex){ + | ^~ +zindo/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T***, size_t, size_t) const [with T = double; size_t = long unsigned int]': +zindo/ZindoS.cpp:837:51: required from here + 837 | MallocerFreer::GetInstance()->Malloc(&tmpMatrix1, numberOcc, numberOcc); + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +zindo/../base/MallocerFreer.h:77:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] + 77 | catch(MolDSException ex){ + | ^~ +zindo/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T****, size_t, size_t, size_t) const [with T = double; size_t = long unsigned int]': +zindo/ZindoS.cpp:1104:51: required from here + 1104 | MallocerFreer::GetInstance()->Malloc(&dipoleMOs, CartesianType_end, totalNumberAOs, totalNumberAOs); + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +zindo/../base/MallocerFreer.h:122:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] + 122 | catch(MolDSException ex){ + | ^~ +In file included from zindo/ZindoS.cpp:39: +zindo/../mpi/MpiProcess.h: In instantiation of 'void MolDS_mpi::MpiProcess::Recv(int, int, T*, MolDS_mpi::molds_mpi_int) [with T = double; MolDS_mpi::molds_mpi_int = long int]': +zindo/ZindoS.cpp:1267:52: required from here + 1267 | MolDS_mpi::MpiProcess::GetInstance()->Recv(source, tag, &this->electronicTransitionDipoleMoments[k][0][0], numTransported); + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +zindo/../mpi/MpiProcess.h:54:31: warning: comparison of integer expressions of different signedness: 'MolDS_mpi::molds_mpi_int' {aka 'long int'} and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] + 54 | for(molds_mpi_int i=0; iSend(dest, tag, &this->electronicTransitionDipoleMoments[k][0][0], numTransported); + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +zindo/../mpi/MpiProcess.h:40:31: warning: comparison of integer expressions of different signedness: 'MolDS_mpi::molds_mpi_int' {aka 'long int'} and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] + 40 | for(molds_mpi_int i=0; iBroadcast(&this->electronicTransitionDipoleMoments[0][0][0], numTransported, root); + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +zindo/../mpi/MpiProcess.h:69:31: warning: comparison of integer expressions of different signedness: 'MolDS_mpi::molds_mpi_int' {aka 'long int'} and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] + 69 | for(molds_mpi_int i=0; i, &asyncCommunicator) ); + | ~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +zindo/../mpi/AsyncCommunicator.h:62:43: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] + 62 | catch(MolDS_base::MolDSException ex){ + | ^~ +zindo/../mpi/AsyncCommunicator.h:32:11: warning: unused variable 'mpiRank' [-Wunused-variable] + 32 | int mpiRank = MolDS_mpi::MpiProcess::GetInstance()->GetRank(); + | ^~~~~~~ +zindo/../mpi/MpiProcess.h: In instantiation of 'void MolDS_mpi::MpiProcess::AllReduce(T*, MolDS_mpi::molds_mpi_int, Op) [with T = double; Op = std::plus; MolDS_mpi::molds_mpi_int = long int]': +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:110:40: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] + 110 | catch(MolDS_base::MolDSException ex){ + | ^~ mndo/../mpi/MpiProcess.h: In instantiation of 'void MolDS_mpi::MpiProcess::SplitMessage2Chunks(std::vector&, int, T*, MolDS_mpi::molds_mpi_int) const [with T = double; MolDS_mpi::molds_mpi_int = long int]': mndo/../mpi/MpiProcess.h:53:32: required from 'void MolDS_mpi::MpiProcess::Recv(int, int, T*, MolDS_mpi::molds_mpi_int) [with T = double; MolDS_mpi::molds_mpi_int = long int]' 53 | this->SplitMessage2Chunks(chunks, tag, values, num); @@ -2447,6 +2434,25 @@ mndo/../mpi/MpiProcess.h:177:41: warning: narrowing conversion of 'num' from 'MolDS_mpi::molds_mpi_int' {aka 'long int'} to 'int' [-Wnarrowing] 177 | Chunk chunk = {origianlTag, 0, num}; | ^~~ +cndo/../mpi/MpiProcess.h: In instantiation of 'void MolDS_mpi::MpiProcess::SplitMessage2Chunks(std::vector&, int, T*, MolDS_mpi::molds_mpi_int) const [with T = const double; MolDS_mpi::molds_mpi_int = long int]': +cndo/../mpi/MpiProcess.h:39:32: required from 'void MolDS_mpi::MpiProcess::Send(int, int, const T*, MolDS_mpi::molds_mpi_int) [with T = double; MolDS_mpi::molds_mpi_int = long int]' + 39 | this->SplitMessage2Chunks(chunks, tag, values, num); + | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~ +cndo/../mpi/AsyncCommunicator.h:38:58: required from 'void MolDS_mpi::AsyncCommunicator::Run() [with T = double]' + 38 | MolDS_mpi::MpiProcess::GetInstance()->Send(mInfo.dest, + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~ + 39 | mInfo.tag, + | ~~~~~~~~~~ + 40 | reinterpret_cast(mInfo.vectorPtr), + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 41 | mInfo.num); + | ~~~~~~~~~~ +cndo/Cndo2.cpp:1446:50: required from here + 1446 | boost::thread communicationThread( boost::bind(&MolDS_mpi::AsyncCommunicator::Run, &asyncCommunicator) ); + | ~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +cndo/../mpi/MpiProcess.h:177:41: warning: narrowing conversion of 'num' from 'MolDS_mpi::molds_mpi_int' {aka 'long int'} to 'int' [-Wnarrowing] + 177 | Chunk chunk = {origianlTag, 0, num}; + | ^~~ mndo/../mpi/MpiProcess.h: In instantiation of 'void MolDS_mpi::MpiProcess::AllReduce(const T*, MolDS_mpi::molds_mpi_int, T*, Op) [with T = double; Op = std::plus; MolDS_mpi::molds_mpi_int = long int]': mndo/../mpi/MpiProcess.h:105:25: required from 'void MolDS_mpi::MpiProcess::AllReduce(T*, MolDS_mpi::molds_mpi_int, Op) [with T = double; Op = std::plus; MolDS_mpi::molds_mpi_int = long int]' 105 | this->AllReduce(values, num, tmpValues, op); @@ -2457,6 +2463,36 @@ mndo/../mpi/MpiProcess.h:92:31: warning: comparison of integer expressions of different signedness: 'MolDS_mpi::molds_mpi_int' {aka 'long int'} and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] 92 | for(molds_mpi_int i=0; i&, int, T*, MolDS_mpi::molds_mpi_int) const [with T = double; MolDS_mpi::molds_mpi_int = long int]': +zindo/../mpi/MpiProcess.h:53:32: required from 'void MolDS_mpi::MpiProcess::Recv(int, int, T*, MolDS_mpi::molds_mpi_int) [with T = double; MolDS_mpi::molds_mpi_int = long int]' + 53 | this->SplitMessage2Chunks(chunks, tag, values, num); + | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~ +zindo/ZindoS.cpp:1267:52: required from here + 1267 | MolDS_mpi::MpiProcess::GetInstance()->Recv(source, tag, &this->electronicTransitionDipoleMoments[k][0][0], numTransported); + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +zindo/../mpi/MpiProcess.h:177:41: warning: narrowing conversion of 'num' from 'MolDS_mpi::molds_mpi_int' {aka 'long int'} to 'int' [-Wnarrowing] + 177 | Chunk chunk = {origianlTag, 0, num}; + | ^~~ +zindo/../mpi/MpiProcess.h: In instantiation of 'void MolDS_mpi::MpiProcess::SplitMessage2Chunks(std::vector&, int, T*, MolDS_mpi::molds_mpi_int) const [with T = const double; MolDS_mpi::molds_mpi_int = long int]': +zindo/../mpi/MpiProcess.h:39:32: required from 'void MolDS_mpi::MpiProcess::Send(int, int, const T*, MolDS_mpi::molds_mpi_int) [with T = double; MolDS_mpi::molds_mpi_int = long int]' + 39 | this->SplitMessage2Chunks(chunks, tag, values, num); + | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~ +zindo/ZindoS.cpp:1276:52: required from here + 1276 | MolDS_mpi::MpiProcess::GetInstance()->Send(dest, tag, &this->electronicTransitionDipoleMoments[k][0][0], numTransported); + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +zindo/../mpi/MpiProcess.h:177:41: warning: narrowing conversion of 'num' from 'MolDS_mpi::molds_mpi_int' {aka 'long int'} to 'int' [-Wnarrowing] + 177 | Chunk chunk = {origianlTag, 0, num}; + | ^~~ +zindo/../mpi/MpiProcess.h: In instantiation of 'void MolDS_mpi::MpiProcess::AllReduce(const T*, MolDS_mpi::molds_mpi_int, T*, Op) [with T = double; Op = std::plus; MolDS_mpi::molds_mpi_int = long int]': +zindo/../mpi/MpiProcess.h:105:25: required from 'void MolDS_mpi::MpiProcess::AllReduce(T*, MolDS_mpi::molds_mpi_int, Op) [with T = double; Op = std::plus; MolDS_mpi::molds_mpi_int = long int]' + 105 | this->AllReduce(values, num, tmpValues, op); + | ~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~ +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 'long int'} and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] + 92 | for(molds_mpi_int i=0; i, 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){ @@ -2486,41 +2522,6 @@ 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 = long 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){ - | ^~ -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 = long 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){ - | ^~ 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){ @@ -2561,6 +2562,41 @@ base/MolDS.cpp:254:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 254 | catch(MolDSException ex){ | ^~ +In file included from optimization/GEDIIS.cpp:36: +optimization/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T***, size_t, size_t) const [with T = double; size_t = long unsigned int]': +optimization/GEDIIS.cpp:109:43: 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){ + | ^~ +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 = long 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] @@ -3176,6 +3212,8 @@ OMP_NUM_THREADS:1 command: ../src/molds < c2h6_zindos_directCIS_singlet_force.in > temp.dat command: diff c2h6_zindos_directCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] +< Total dipole moment: 32 1.920828e-01 -3.846657e-02 -6.746100e-03 1.960128e-01 4.882259e-01 -9.777228e-02 -1.714688e-02 4.982148e-01 +> Total dipole moment: 32 1.920828e-01 -3.846657e-02 -6.746100e-03 1.960128e-01 4.882260e-01 -9.777228e-02 -1.714688e-02 4.982148e-01 @@ -3184,6 +3222,8 @@ OMP_NUM_THREADS:2 command: ../src/molds < c2h6_zindos_directCIS_singlet_force.in > temp.dat command: diff c2h6_zindos_directCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] +< Total dipole moment: 32 1.920828e-01 -3.846657e-02 -6.746100e-03 1.960128e-01 4.882259e-01 -9.777228e-02 -1.714688e-02 4.982148e-01 +> Total dipole moment: 32 1.920828e-01 -3.846657e-02 -6.746100e-03 1.960128e-01 4.882260e-01 -9.777228e-02 -1.714688e-02 4.982148e-01 @@ -3192,6 +3232,8 @@ OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_zindos_directCIS_singlet_force.in > temp.dat command: diff c2h6_zindos_directCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] +< Total dipole moment: 32 1.920828e-01 -3.846657e-02 -6.746100e-03 1.960128e-01 4.882259e-01 -9.777228e-02 -1.714688e-02 4.982148e-01 +> Total dipole moment: 32 1.920828e-01 -3.846657e-02 -6.746100e-03 1.960128e-01 4.882260e-01 -9.777228e-02 -1.714688e-02 4.982148e-01 @@ -3376,12 +3418,14 @@ OMP_NUM_THREADS:1 command: ../src/molds < c2h6_mndo_force.in > temp.dat command: diff c2h6_mndo_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] +< Error: 3.074803e-10 8.367031e-09 +> Error: 3.074874e-10 8.367224e-09 +< Error: 1.227439e-09 3.340060e-08 +> Error: 1.227447e-09 3.340079e-08 < Error: 2.730806e-09 7.430960e-08 -> Error: 2.730799e-09 7.430941e-08 +> Error: 2.730820e-09 7.430999e-08 < Error: 4.810836e-09 1.309106e-07 -> Error: 4.810854e-09 1.309110e-07 -< Error: 7.500400e-09 2.040979e-07 -> Error: 7.500386e-09 2.040975e-07 +> Error: 4.810861e-09 1.309112e-07 @@ -3390,12 +3434,14 @@ OMP_NUM_THREADS:2 command: ../src/molds < c2h6_mndo_force.in > temp.dat command: diff c2h6_mndo_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] +< Error: 3.074803e-10 8.367031e-09 +> Error: 3.074874e-10 8.367224e-09 +< Error: 1.227439e-09 3.340060e-08 +> Error: 1.227447e-09 3.340079e-08 < Error: 2.730806e-09 7.430960e-08 -> Error: 2.730799e-09 7.430941e-08 +> Error: 2.730820e-09 7.430999e-08 < Error: 4.810836e-09 1.309106e-07 -> Error: 4.810854e-09 1.309110e-07 -< Error: 7.500400e-09 2.040979e-07 -> Error: 7.500386e-09 2.040975e-07 +> Error: 4.810861e-09 1.309112e-07 @@ -3404,12 +3450,14 @@ OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_mndo_force.in > temp.dat command: diff c2h6_mndo_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] +< Error: 3.074803e-10 8.367031e-09 +> Error: 3.074874e-10 8.367224e-09 +< Error: 1.227439e-09 3.340060e-08 +> Error: 1.227447e-09 3.340079e-08 < Error: 2.730806e-09 7.430960e-08 -> Error: 2.730799e-09 7.430941e-08 +> Error: 2.730820e-09 7.430999e-08 < Error: 4.810836e-09 1.309106e-07 -> Error: 4.810854e-09 1.309110e-07 -< Error: 7.500400e-09 2.040979e-07 -> Error: 7.500386e-09 2.040975e-07 +> Error: 4.810861e-09 1.309112e-07 @@ -3425,8 +3473,10 @@ OMP_NUM_THREADS:1 command: ../src/molds < c2h6_mndo_directCIS_singlet_force.in > temp.dat command: diff c2h6_mndo_directCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] +< Error: 2.198940e-07 5.983667e-06 +> Error: 2.198940e-07 5.983668e-06 < Error: 2.892434e-07 7.870777e-06 -> Error: 2.892434e-07 7.870778e-06 +> Error: 2.892435e-07 7.870778e-06 @@ -3435,8 +3485,10 @@ OMP_NUM_THREADS:2 command: ../src/molds < c2h6_mndo_directCIS_singlet_force.in > temp.dat command: diff c2h6_mndo_directCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] +< Error: 2.198940e-07 5.983667e-06 +> Error: 2.198940e-07 5.983668e-06 < Error: 2.892434e-07 7.870777e-06 -> Error: 2.892434e-07 7.870778e-06 +> Error: 2.892435e-07 7.870778e-06 @@ -3445,8 +3497,10 @@ OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_mndo_directCIS_singlet_force.in > temp.dat command: diff c2h6_mndo_directCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] +< Error: 2.198940e-07 5.983667e-06 +> Error: 2.198940e-07 5.983668e-06 < Error: 2.892434e-07 7.870777e-06 -> Error: 2.892434e-07 7.870778e-06 +> Error: 2.892435e-07 7.870778e-06 @@ -3464,6 +3518,8 @@ command: diff c2h6_mndo_davidsonCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Error: 2.668212e-07 7.260631e-06 > Error: 2.668212e-07 7.260632e-06 +< Error: 2.198960e-07 5.983723e-06 +> Error: 2.198960e-07 5.983724e-06 < Error: 2.892472e-07 7.870879e-06 > Error: 2.892472e-07 7.870880e-06 @@ -3476,6 +3532,8 @@ command: diff c2h6_mndo_davidsonCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Error: 2.668212e-07 7.260631e-06 > Error: 2.668212e-07 7.260632e-06 +< Error: 2.198960e-07 5.983723e-06 +> Error: 2.198960e-07 5.983724e-06 < Error: 2.892472e-07 7.870879e-06 > Error: 2.892472e-07 7.870880e-06 @@ -3488,6 +3546,8 @@ command: diff c2h6_mndo_davidsonCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Error: 2.668212e-07 7.260631e-06 > Error: 2.668212e-07 7.260632e-06 +< Error: 2.198960e-07 5.983723e-06 +> Error: 2.198960e-07 5.983724e-06 < Error: 2.892472e-07 7.870879e-06 > Error: 2.892472e-07 7.870880e-06 @@ -3676,15 +3736,15 @@ 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: 3.503171e-10 9.532690e-09 +> Error: 3.503455e-10 9.533463e-09 < Error: 1.411196e-09 3.840092e-08 -> Error: 1.407171e-09 3.829139e-08 +> Error: 1.407164e-09 3.829119e-08 < Error: 3.134435e-09 8.529300e-08 -> Error: 3.130534e-09 8.518685e-08 +> Error: 3.130520e-09 8.518646e-08 < Error: 5.520974e-09 1.502345e-07 > Error: 5.516917e-09 1.501241e-07 < Error: 8.608080e-09 2.342396e-07 -> Error: 8.612332e-09 2.343554e-07 +> Error: 8.612325e-09 2.343552e-07 @@ -3694,15 +3754,15 @@ 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: 3.503171e-10 9.532690e-09 +> Error: 3.503455e-10 9.533463e-09 < Error: 1.411196e-09 3.840092e-08 -> Error: 1.407171e-09 3.829139e-08 +> Error: 1.407164e-09 3.829119e-08 < Error: 3.134435e-09 8.529300e-08 -> Error: 3.130534e-09 8.518685e-08 +> Error: 3.130520e-09 8.518646e-08 < Error: 5.520974e-09 1.502345e-07 > Error: 5.516917e-09 1.501241e-07 < Error: 8.608080e-09 2.342396e-07 -> Error: 8.612332e-09 2.343554e-07 +> Error: 8.612325e-09 2.343552e-07 @@ -3712,15 +3772,15 @@ 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: 3.503171e-10 9.532690e-09 +> Error: 3.503455e-10 9.533463e-09 < Error: 1.411196e-09 3.840092e-08 -> Error: 1.407171e-09 3.829139e-08 +> Error: 1.407164e-09 3.829119e-08 < Error: 3.134435e-09 8.529300e-08 -> Error: 3.130534e-09 8.518685e-08 +> Error: 3.130520e-09 8.518646e-08 < Error: 5.520974e-09 1.502345e-07 > Error: 5.516917e-09 1.501241e-07 < Error: 8.608080e-09 2.342396e-07 -> Error: 8.612332e-09 2.343554e-07 +> Error: 8.612325e-09 2.343552e-07 @@ -3860,7 +3920,7 @@ < Error: 2.983706e-07 8.119141e-06 > Error: 2.983706e-07 8.119143e-06 < Error: 2.946161e-07 8.016975e-06 -> Error: 2.946204e-07 8.017092e-06 +> Error: 2.946203e-07 8.017092e-06 < Error: 2.291961e-07 6.236794e-06 > Error: 2.291963e-07 6.236799e-06 < Error: 3.309081e-07 9.004540e-06 @@ -3878,7 +3938,7 @@ < Error: 2.983706e-07 8.119141e-06 > Error: 2.983706e-07 8.119143e-06 < Error: 2.946161e-07 8.016975e-06 -> Error: 2.946204e-07 8.017092e-06 +> Error: 2.946203e-07 8.017092e-06 < Error: 2.291961e-07 6.236794e-06 > Error: 2.291963e-07 6.236799e-06 < Error: 3.309081e-07 9.004540e-06 @@ -3896,7 +3956,7 @@ < Error: 2.983706e-07 8.119141e-06 > Error: 2.983706e-07 8.119143e-06 < Error: 2.946161e-07 8.016975e-06 -> Error: 2.946204e-07 8.017092e-06 +> Error: 2.946203e-07 8.017092e-06 < Error: 2.291961e-07 6.236794e-06 > Error: 2.291963e-07 6.236799e-06 < Error: 3.309081e-07 9.004540e-06 @@ -4089,15 +4149,15 @@ 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: 2.011866e-10 5.474610e-09 +> Error: 2.012008e-10 5.474997e-09 < Error: 8.029879e-10 2.185059e-08 -> Error: 8.030199e-10 2.185146e-08 +> Error: 8.030341e-10 2.185184e-08 < Error: 1.819158e-09 4.950221e-08 -> Error: 1.819076e-09 4.949999e-08 +> Error: 1.819091e-09 4.950037e-08 < Error: 3.230431e-09 8.790521e-08 -> Error: 3.230403e-09 8.790443e-08 +> Error: 3.230424e-09 8.790501e-08 < Error: 5.011284e-09 1.363651e-07 -> Error: 5.011248e-09 1.363641e-07 +> Error: 5.011270e-09 1.363647e-07 @@ -4107,15 +4167,15 @@ 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: 2.011866e-10 5.474610e-09 +> Error: 2.012008e-10 5.474997e-09 < Error: 8.029879e-10 2.185059e-08 -> Error: 8.030199e-10 2.185146e-08 +> Error: 8.030341e-10 2.185184e-08 < Error: 1.819158e-09 4.950221e-08 -> Error: 1.819076e-09 4.949999e-08 +> Error: 1.819091e-09 4.950037e-08 < Error: 3.230431e-09 8.790521e-08 -> Error: 3.230403e-09 8.790443e-08 +> Error: 3.230424e-09 8.790501e-08 < Error: 5.011284e-09 1.363651e-07 -> Error: 5.011248e-09 1.363641e-07 +> Error: 5.011270e-09 1.363647e-07 @@ -4125,15 +4185,15 @@ 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: 2.011866e-10 5.474610e-09 +> Error: 2.012008e-10 5.474997e-09 < Error: 8.029879e-10 2.185059e-08 -> Error: 8.030199e-10 2.185146e-08 +> Error: 8.030341e-10 2.185184e-08 < Error: 1.819158e-09 4.950221e-08 -> Error: 1.819076e-09 4.949999e-08 +> Error: 1.819091e-09 4.950037e-08 < Error: 3.230431e-09 8.790521e-08 -> Error: 3.230403e-09 8.790443e-08 +> Error: 3.230424e-09 8.790501e-08 < Error: 5.011284e-09 1.363651e-07 -> Error: 5.011248e-09 1.363641e-07 +> Error: 5.011270e-09 1.363647e-07 @@ -4149,10 +4209,8 @@ OMP_NUM_THREADS:1 command: ../src/molds < c2h6_pm3_directCIS_singlet_force.in > temp.dat command: diff c2h6_pm3_directCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] -< Error: -1.677722e-07 -4.565350e-06 -> Error: -1.677722e-07 -4.565351e-06 -< Error: -1.885110e-07 -5.129687e-06 -> Error: -1.885110e-07 -5.129688e-06 +< Error: -1.769107e-07 -4.814023e-06 +> Error: -1.769106e-07 -4.814022e-06 @@ -4161,10 +4219,8 @@ OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3_directCIS_singlet_force.in > temp.dat command: diff c2h6_pm3_directCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] -< Error: -1.677722e-07 -4.565350e-06 -> Error: -1.677722e-07 -4.565351e-06 -< Error: -1.885110e-07 -5.129687e-06 -> Error: -1.885110e-07 -5.129688e-06 +< Error: -1.769107e-07 -4.814023e-06 +> Error: -1.769106e-07 -4.814022e-06 @@ -4173,10 +4229,8 @@ OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_pm3_directCIS_singlet_force.in > temp.dat command: diff c2h6_pm3_directCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] -< Error: -1.677722e-07 -4.565350e-06 -> Error: -1.677722e-07 -4.565351e-06 -< Error: -1.885110e-07 -5.129687e-06 -> Error: -1.885110e-07 -5.129688e-06 +< Error: -1.769107e-07 -4.814023e-06 +> Error: -1.769106e-07 -4.814022e-06 @@ -4193,13 +4247,13 @@ command: ../src/molds < c2h6_pm3_davidsonCIS_singlet_force.in > temp.dat command: diff c2h6_pm3_davidsonCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Error: -1.769128e-07 -4.814080e-06 -> Error: -1.769128e-07 -4.814082e-06 +> Error: -1.769128e-07 -4.814081e-06 < Error: -1.943798e-07 -5.289386e-06 > Error: -1.943799e-07 -5.289388e-06 < Error: -1.493853e-07 -4.065012e-06 > Error: -1.493853e-07 -4.065013e-06 < Error: -1.885590e-07 -5.130991e-06 -> Error: -1.885590e-07 -5.130993e-06 +> Error: -1.885590e-07 -5.130992e-06 @@ -4209,13 +4263,13 @@ command: ../src/molds < c2h6_pm3_davidsonCIS_singlet_force.in > temp.dat command: diff c2h6_pm3_davidsonCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Error: -1.769128e-07 -4.814080e-06 -> Error: -1.769128e-07 -4.814082e-06 +> Error: -1.769128e-07 -4.814081e-06 < Error: -1.943798e-07 -5.289386e-06 > Error: -1.943799e-07 -5.289388e-06 < Error: -1.493853e-07 -4.065012e-06 > Error: -1.493853e-07 -4.065013e-06 < Error: -1.885590e-07 -5.130991e-06 -> Error: -1.885590e-07 -5.130993e-06 +> Error: -1.885590e-07 -5.130992e-06 @@ -4225,13 +4279,13 @@ command: mpirun -np 2 ../src/molds c2h6_pm3_davidsonCIS_singlet_force.in > temp.dat command: diff c2h6_pm3_davidsonCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Error: -1.769128e-07 -4.814080e-06 -> Error: -1.769128e-07 -4.814082e-06 +> Error: -1.769128e-07 -4.814081e-06 < Error: -1.943798e-07 -5.289386e-06 > Error: -1.943799e-07 -5.289388e-06 < Error: -1.493853e-07 -4.065012e-06 > Error: -1.493853e-07 -4.065013e-06 < Error: -1.885590e-07 -5.130991e-06 -> Error: -1.885590e-07 -5.130993e-06 +> Error: -1.885590e-07 -5.130992e-06 @@ -4339,15 +4393,15 @@ command: ../src/molds < c2h6_pm3pddg_force.in > temp.dat command: diff c2h6_pm3pddg_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Error: 1.803375e-10 4.907273e-09 -> Error: 1.802665e-10 4.905339e-09 +> Error: 1.802736e-10 4.905533e-09 < Error: 7.215366e-10 1.963417e-08 -> Error: 7.214940e-10 1.963301e-08 +> Error: 7.214798e-10 1.963262e-08 < Error: 1.636071e-09 4.452011e-08 -> Error: 1.636007e-09 4.451837e-08 +> Error: 1.636014e-09 4.451856e-08 < Error: 2.906285e-09 7.908467e-08 > Error: 2.906214e-09 7.908274e-08 < Error: 4.507811e-09 1.226648e-07 -> Error: 4.507747e-09 1.226630e-07 +> Error: 4.507761e-09 1.226634e-07 @@ -4357,15 +4411,15 @@ command: ../src/molds < c2h6_pm3pddg_force.in > temp.dat command: diff c2h6_pm3pddg_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Error: 1.803375e-10 4.907273e-09 -> Error: 1.802665e-10 4.905339e-09 +> Error: 1.802736e-10 4.905533e-09 < Error: 7.215366e-10 1.963417e-08 -> Error: 7.214940e-10 1.963301e-08 +> Error: 7.214798e-10 1.963262e-08 < Error: 1.636071e-09 4.452011e-08 -> Error: 1.636007e-09 4.451837e-08 +> Error: 1.636014e-09 4.451856e-08 < Error: 2.906285e-09 7.908467e-08 > Error: 2.906214e-09 7.908274e-08 < Error: 4.507811e-09 1.226648e-07 -> Error: 4.507747e-09 1.226630e-07 +> Error: 4.507761e-09 1.226634e-07 @@ -4375,15 +4429,15 @@ command: mpirun -np 2 ../src/molds c2h6_pm3pddg_force.in > temp.dat command: diff c2h6_pm3pddg_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Error: 1.803375e-10 4.907273e-09 -> Error: 1.802665e-10 4.905339e-09 +> Error: 1.802736e-10 4.905533e-09 < Error: 7.215366e-10 1.963417e-08 -> Error: 7.214940e-10 1.963301e-08 +> Error: 7.214798e-10 1.963262e-08 < Error: 1.636071e-09 4.452011e-08 -> Error: 1.636007e-09 4.451837e-08 +> Error: 1.636014e-09 4.451856e-08 < Error: 2.906285e-09 7.908467e-08 > Error: 2.906214e-09 7.908274e-08 < Error: 4.507811e-09 1.226648e-07 -> Error: 4.507747e-09 1.226630e-07 +> Error: 4.507761e-09 1.226634e-07 @@ -4404,9 +4458,7 @@ < Error: -1.536693e-07 -4.181588e-06 > Error: -1.536694e-07 -4.181591e-06 < Error: -1.159956e-07 -3.156427e-06 -> Error: -1.159958e-07 -3.156431e-06 -< Error: -1.510670e-07 -4.110776e-06 -> Error: -1.510671e-07 -4.110777e-06 +> Error: -1.159958e-07 -3.156430e-06 @@ -4420,9 +4472,7 @@ < Error: -1.536693e-07 -4.181588e-06 > Error: -1.536694e-07 -4.181591e-06 < Error: -1.159956e-07 -3.156427e-06 -> Error: -1.159958e-07 -3.156431e-06 -< Error: -1.510670e-07 -4.110776e-06 -> Error: -1.510671e-07 -4.110777e-06 +> Error: -1.159958e-07 -3.156430e-06 @@ -4436,7 +4486,7 @@ < Error: -1.536693e-07 -4.181588e-06 > Error: -1.536694e-07 -4.181591e-06 < Error: -1.159956e-07 -3.156427e-06 -> Error: -1.159958e-07 -3.156431e-06 +> Error: -1.159958e-07 -3.156430e-06 @@ -4513,6 +4563,10 @@ OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3pddg_opt_steepest.in > temp.dat command: diff c2h6_pm3pddg_opt_steepest.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] +< Core Dipole moment: -9.550199e-04 -1.913164e-02 3.905131e-04 1.915944e-02 -2.427419e-03 -4.862778e-02 9.925855e-04 4.869844e-02 +> Core Dipole moment: -9.550199e-04 -1.913164e-02 3.905131e-04 1.915944e-02 -2.427419e-03 -4.862778e-02 9.925854e-04 4.869844e-02 +< Energy difference: -1.431517e-06 [a.u.] +> Energy difference: -1.431516e-06 [a.u.] @@ -4521,8 +4575,6 @@ OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_pm3pddg_opt_steepest.in > temp.dat command: diff c2h6_pm3pddg_opt_steepest.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] -< Core Dipole moment: -9.550199e-04 -1.913164e-02 3.905131e-04 1.915944e-02 -2.427419e-03 -4.862778e-02 9.925855e-04 4.869844e-02 -> Core Dipole moment: -9.550199e-04 -1.913164e-02 3.905131e-04 1.915944e-02 -2.427419e-03 -4.862778e-02 9.925854e-04 4.869844e-02 @@ -4569,14 +4621,6 @@ command: diff c2h6_pm3pddg_opt_bfgs.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] > Initial trust radius: 0.300000 > Max size of the optimization step: 0.300000 -< actual energy change = -1.011309e-06 -> actual energy change = -1.011310e-06 -< Energy difference: -1.011309e-06 [a.u.] -> Energy difference: -1.011310e-06 [a.u.] -< actual energy change = -6.340346e-07 -> actual energy change = -6.340347e-07 -< Energy difference: -6.340346e-07 [a.u.] -> Energy difference: -6.340347e-07 [a.u.] @@ -4589,6 +4633,10 @@ > Max size of the optimization step: 0.300000 < 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.] @@ -4599,6 +4647,10 @@ command: diff c2h6_pm3pddg_opt_bfgs.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] > Initial trust radius: 0.300000 > Max size of the optimization step: 0.300000 +< actual energy change = -6.340346e-07 +> actual energy change = -6.340347e-07 +< Energy difference: -6.340346e-07 [a.u.] +> Energy difference: -6.340347e-07 [a.u.] @@ -4613,6 +4665,12 @@ OMP_NUM_THREADS:1 command: ../src/molds < c2h6_pm3pddg_opt_gediis.in > temp.dat command: diff c2h6_pm3pddg_opt_gediis.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] +< Core Dipole moment: 3.741490e-04 -5.709242e-02 1.743622e-02 5.969679e-02 9.509921e-04 -1.451145e-01 4.431846e-02 1.517341e-01 +> Core Dipole moment: 3.741490e-04 -5.709242e-02 1.743622e-02 5.969679e-02 9.509922e-04 -1.451145e-01 4.431846e-02 1.517341e-01 +< Total Dipole moment(SCF): -1.016516e-05 1.372784e-02 -1.345887e-03 1.379366e-02 -2.583728e-05 3.489269e-02 -3.420905e-03 3.505999e-02 +> Total Dipole moment(SCF): -1.016517e-05 1.372784e-02 -1.345887e-03 1.379366e-02 -2.583728e-05 3.489269e-02 -3.420905e-03 3.505999e-02 +< Core Dipole moment: -1.130113e-02 -1.234014e-02 3.090909e-04 1.673589e-02 -2.872460e-02 -3.136552e-02 7.856307e-04 4.253841e-02 +> Core Dipole moment: -1.130113e-02 -1.234014e-02 3.090909e-04 1.673589e-02 -2.872460e-02 -3.136552e-02 7.856308e-04 4.253841e-02 @@ -4621,8 +4679,14 @@ OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3pddg_opt_gediis.in > temp.dat command: diff c2h6_pm3pddg_opt_gediis.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] +< Total Dipole moment(SCF): -1.016516e-05 1.372784e-02 -1.345887e-03 1.379366e-02 -2.583728e-05 3.489269e-02 -3.420905e-03 3.505999e-02 +> Total Dipole moment(SCF): -1.016517e-05 1.372784e-02 -1.345887e-03 1.379366e-02 -2.583728e-05 3.489269e-02 -3.420905e-03 3.505999e-02 < actual/expected energy change = 1.400875 > actual/expected energy change = 1.400874 +< 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.] @@ -4699,15 +4763,15 @@ command: ../src/molds < c2h6_pm3pddg_rpmd.in > temp.dat command: diff c2h6_pm3pddg_rpmd.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Error 5.540741e-10 1.507724e-08 -> Error 5.539391e-10 1.507357e-08 +> Error 5.539462e-10 1.507376e-08 < Error 2.215110e-09 6.027669e-08 > Error 2.215081e-09 6.027592e-08 < Error 4.979285e-09 1.354943e-07 -> Error 4.979199e-09 1.354920e-07 +> Error 4.979213e-09 1.354924e-07 < Error 8.839990e-09 2.405503e-07 -> Error 8.840026e-09 2.405513e-07 +> Error 8.840040e-09 2.405517e-07 < Error 1.378834e-08 3.752030e-07 -> Error 1.378827e-08 3.752010e-07 +> Error 1.378829e-08 3.752014e-07 @@ -4717,15 +4781,15 @@ command: ../src/molds < c2h6_pm3pddg_rpmd.in > temp.dat command: diff c2h6_pm3pddg_rpmd.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Error 5.540741e-10 1.507724e-08 -> Error 5.539391e-10 1.507357e-08 +> Error 5.539462e-10 1.507376e-08 < Error 2.215110e-09 6.027669e-08 > Error 2.215081e-09 6.027592e-08 < Error 4.979285e-09 1.354943e-07 -> Error 4.979199e-09 1.354920e-07 +> Error 4.979213e-09 1.354924e-07 < Error 8.839990e-09 2.405503e-07 -> Error 8.840026e-09 2.405513e-07 +> Error 8.840040e-09 2.405517e-07 < Error 1.378834e-08 3.752030e-07 -> Error 1.378827e-08 3.752010e-07 +> Error 1.378829e-08 3.752014e-07 @@ -4735,15 +4799,15 @@ command: mpirun -np 2 ../src/molds c2h6_pm3pddg_rpmd.in > temp.dat command: diff c2h6_pm3pddg_rpmd.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Error 5.540741e-10 1.507724e-08 -> Error 5.539391e-10 1.507357e-08 +> Error 5.539462e-10 1.507376e-08 < Error 2.215110e-09 6.027669e-08 > Error 2.215081e-09 6.027592e-08 < Error 4.979285e-09 1.354943e-07 -> Error 4.979199e-09 1.354920e-07 +> Error 4.979213e-09 1.354924e-07 < Error 8.839990e-09 2.405503e-07 -> Error 8.840026e-09 2.405513e-07 +> Error 8.840040e-09 2.405517e-07 < Error 1.378834e-08 3.752030e-07 -> Error 1.378827e-08 3.752010e-07 +> Error 1.378829e-08 3.752014e-07 @@ -4762,13 +4826,13 @@ < Error 1.336531e-11 3.636915e-10 > Error 1.355716e-11 3.689119e-10 < Error 6.147616e-11 1.672865e-09 -> Error 6.146195e-11 1.672478e-09 +> Error 6.143352e-11 1.671705e-09 < Error 1.656701e-10 4.508150e-09 -> Error 1.656346e-10 4.507183e-09 +> Error 1.656488e-10 4.507570e-09 < Error 3.619363e-10 9.848866e-09 -> Error 3.619647e-10 9.849639e-09 +> Error 3.619505e-10 9.849252e-09 < Error 6.995009e-10 1.903454e-08 -> Error 6.994938e-10 1.903435e-08 +> Error 6.994725e-10 1.903377e-08 @@ -4780,13 +4844,13 @@ < Error 1.336531e-11 3.636915e-10 > Error 1.355716e-11 3.689119e-10 < Error 6.147616e-11 1.672865e-09 -> Error 6.146195e-11 1.672478e-09 +> Error 6.143352e-11 1.671705e-09 < Error 1.656701e-10 4.508150e-09 -> Error 1.656346e-10 4.507183e-09 +> Error 1.656488e-10 4.507570e-09 < Error 3.619363e-10 9.848866e-09 -> Error 3.619647e-10 9.849639e-09 +> Error 3.619505e-10 9.849252e-09 < Error 6.995009e-10 1.903454e-08 -> Error 6.994938e-10 1.903435e-08 +> Error 6.994725e-10 1.903377e-08 @@ -4798,13 +4862,13 @@ < Error 1.336531e-11 3.636915e-10 > Error 1.355716e-11 3.689119e-10 < Error 6.147616e-11 1.672865e-09 -> Error 6.146195e-11 1.672478e-09 +> Error 6.143352e-11 1.671705e-09 < Error 1.656701e-10 4.508150e-09 -> Error 1.656346e-10 4.507183e-09 +> Error 1.656488e-10 4.507570e-09 < Error 3.619363e-10 9.848866e-09 -> Error 3.619647e-10 9.849639e-09 +> Error 3.619505e-10 9.849252e-09 < Error 6.995009e-10 1.903454e-08 -> Error 6.994938e-10 1.903435e-08 +> Error 6.994725e-10 1.903377e-08 @@ -4879,14 +4943,12 @@ OMP_NUM_THREADS:1 command: ../src/molds < c2h6_pm3_vdw_force.in > temp.dat command: diff c2h6_pm3_vdw_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] -< Error: 1.999307e-10 5.440436e-09 -> Error: 1.999094e-10 5.439856e-09 < Error: 7.976322e-10 2.170485e-08 -> Error: 7.976251e-10 2.170466e-08 +> Error: 7.976606e-10 2.170562e-08 < Error: 1.806463e-09 4.915674e-08 -> Error: 1.806626e-09 4.916119e-08 +> Error: 1.806640e-09 4.916157e-08 < Error: 3.207925e-09 8.729277e-08 -> Error: 3.207868e-09 8.729122e-08 +> Error: 3.207889e-09 8.729180e-08 < Error: 4.976553e-09 1.354200e-07 > Error: 4.976556e-09 1.354201e-07 @@ -4897,14 +4959,12 @@ OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3_vdw_force.in > temp.dat command: diff c2h6_pm3_vdw_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] -< Error: 1.999307e-10 5.440436e-09 -> Error: 1.999094e-10 5.439856e-09 < Error: 7.976322e-10 2.170485e-08 -> Error: 7.976251e-10 2.170466e-08 +> Error: 7.976606e-10 2.170562e-08 < Error: 1.806463e-09 4.915674e-08 -> Error: 1.806626e-09 4.916119e-08 +> Error: 1.806640e-09 4.916157e-08 < Error: 3.207925e-09 8.729277e-08 -> Error: 3.207868e-09 8.729122e-08 +> Error: 3.207889e-09 8.729180e-08 < Error: 4.976553e-09 1.354200e-07 > Error: 4.976556e-09 1.354201e-07 @@ -4915,14 +4975,12 @@ OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_pm3_vdw_force.in > temp.dat command: diff c2h6_pm3_vdw_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] -< Error: 1.999307e-10 5.440436e-09 -> Error: 1.999094e-10 5.439856e-09 < Error: 7.976322e-10 2.170485e-08 -> Error: 7.976251e-10 2.170466e-08 +> Error: 7.976606e-10 2.170562e-08 < Error: 1.806463e-09 4.915674e-08 -> Error: 1.806626e-09 4.916119e-08 +> Error: 1.806640e-09 4.916157e-08 < Error: 3.207925e-09 8.729277e-08 -> Error: 3.207868e-09 8.729122e-08 +> Error: 3.207889e-09 8.729180e-08 < Error: 4.976553e-09 1.354200e-07 > Error: 4.976556e-09 1.354201e-07 @@ -5051,22 +5109,22 @@ < ./molds(main+0x6e2) [0x5f2ff6] < /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xed) [0x7f234416d76d] < ./molds() [0x48f4f9] -> ../src/molds(+0x323bb) [0x55e1ee3dc3bb] -> ../src/molds(+0x324b1) [0x55e1ee3dc4b1] -> ../src/molds(+0x15c72) [0x55e1ee3bfc72] -> ../src/molds(+0x4c3e0) [0x55e1ee3f63e0] -> ../src/molds(+0x84c4b) [0x55e1ee42ec4b] -> ../src/molds(+0x84ff8) [0x55e1ee42eff8] -> ../src/molds(+0xe34c9) [0x55e1ee48d4c9] -> ../src/molds(+0xe3904) [0x55e1ee48d904] -> ../src/molds(+0xe2c9a) [0x55e1ee48cc9a] -> ../src/molds(+0xeafa9) [0x55e1ee494fa9] -> ../src/molds(+0x10756b) [0x55e1ee4b156b] -> ../src/molds(+0x107cb0) [0x55e1ee4b1cb0] -> ../src/molds(+0x30a71) [0x55e1ee3daa71] -> /lib/x86_64-linux-gnu/libc.so.6(+0x29ca8) [0x7fce7c431ca8] -> /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0x85) [0x7fce7c431d65] -> ../src/molds(+0x30b41) [0x55e1ee3dab41] +> ../src/molds(+0x323bb) [0x55689119c3bb] +> ../src/molds(+0x324b1) [0x55689119c4b1] +> ../src/molds(+0x15c72) [0x55689117fc72] +> ../src/molds(+0x4c3e0) [0x5568911b63e0] +> ../src/molds(+0x84c4b) [0x5568911eec4b] +> ../src/molds(+0x84ff8) [0x5568911eeff8] +> ../src/molds(+0xe34c9) [0x55689124d4c9] +> ../src/molds(+0xe3904) [0x55689124d904] +> ../src/molds(+0xe2c9a) [0x55689124cc9a] +> ../src/molds(+0xeafa9) [0x556891254fa9] +> ../src/molds(+0x10756b) [0x55689127156b] +> ../src/molds(+0x107cb0) [0x556891271cb0] +> ../src/molds(+0x30a71) [0x55689119aa71] +> /lib/x86_64-linux-gnu/libc.so.6(+0x29ca8) [0x7f15e1c33ca8] +> /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0x85) [0x7f15e1c33d65] +> ../src/molds(+0x30b41) [0x55689119ab41] @@ -5091,22 +5149,22 @@ < ./molds(main+0x6e2) [0x5f2ff6] < /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xed) [0x7f234416d76d] < ./molds() [0x48f4f9] -> ../src/molds(+0x323bb) [0x5555a94963bb] -> ../src/molds(+0x324b1) [0x5555a94964b1] -> ../src/molds(+0x15c72) [0x5555a9479c72] -> ../src/molds(+0x4c3e0) [0x5555a94b03e0] -> ../src/molds(+0x84c4b) [0x5555a94e8c4b] -> ../src/molds(+0x84ff8) [0x5555a94e8ff8] -> ../src/molds(+0xe34c9) [0x5555a95474c9] -> ../src/molds(+0xe3904) [0x5555a9547904] -> ../src/molds(+0xe2c9a) [0x5555a9546c9a] -> ../src/molds(+0xeafa9) [0x5555a954efa9] -> ../src/molds(+0x10756b) [0x5555a956b56b] -> ../src/molds(+0x107cb0) [0x5555a956bcb0] -> ../src/molds(+0x30a71) [0x5555a9494a71] -> /lib/x86_64-linux-gnu/libc.so.6(+0x29ca8) [0x7f6fef631ca8] -> /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0x85) [0x7f6fef631d65] -> ../src/molds(+0x30b41) [0x5555a9494b41] +> ../src/molds(+0x323bb) [0x55dcc809a3bb] +> ../src/molds(+0x324b1) [0x55dcc809a4b1] +> ../src/molds(+0x15c72) [0x55dcc807dc72] +> ../src/molds(+0x4c3e0) [0x55dcc80b43e0] +> ../src/molds(+0x84c4b) [0x55dcc80ecc4b] +> ../src/molds(+0x84ff8) [0x55dcc80ecff8] +> ../src/molds(+0xe34c9) [0x55dcc814b4c9] +> ../src/molds(+0xe3904) [0x55dcc814b904] +> ../src/molds(+0xe2c9a) [0x55dcc814ac9a] +> ../src/molds(+0xeafa9) [0x55dcc8152fa9] +> ../src/molds(+0x10756b) [0x55dcc816f56b] +> ../src/molds(+0x107cb0) [0x55dcc816fcb0] +> ../src/molds(+0x30a71) [0x55dcc8098a71] +> /lib/x86_64-linux-gnu/libc.so.6(+0x29ca8) [0x7fd1c5e33ca8] +> /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0x85) [0x7fd1c5e33d65] +> ../src/molds(+0x30b41) [0x55dcc8098b41] @@ -5142,12 +5200,14 @@ 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/3357945/tmp/hooks/B01_cleanup starting +I: user script /srv/workspace/pbuilder/3357945/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/3473582 and its subdirectories -I: Current time: Sat Mar 15 11:08:00 -12 2025 -I: pbuilder-time-stamp: 1742080080 +I: removing directory /srv/workspace/pbuilder/3357945 and its subdirectories +I: Current time: Sat Apr 18 19:33:58 +14 2026 +I: pbuilder-time-stamp: 1776490438