Diff of the two buildlogs: -- --- b1/build.log 2025-02-28 07:40:18.995341401 +0000 +++ b2/build.log 2025-02-28 07:43:03.543954749 +0000 @@ -1,6 +1,6 @@ I: pbuilder: network access will be disabled during build -I: Current time: Thu Feb 27 19:36:07 -12 2025 -I: pbuilder-time-stamp: 1740728167 +I: Current time: Fri Apr 3 04:03:19 +14 2026 +I: pbuilder-time-stamp: 1775138599 I: Building the build Environment I: extracting base tarball [/var/cache/pbuilder/trixie-reproducible-base.tgz] I: copying local configuration @@ -27,54 +27,86 @@ dpkg-source: info: applying fix-ftbfs-with-GCC-4.9.patch I: Not using root during the build. I: Installing the build-deps -I: user script /srv/workspace/pbuilder/4173/tmp/hooks/D02_print_environment starting +I: user script /srv/workspace/pbuilder/68208/tmp/hooks/D01_modify_environment starting +debug: Running on ionos16-i386. +I: Changing host+domainname to test build reproducibility +I: Adding a custom variable just for the fun of it... +I: Changing /bin/sh to bash +'/bin/sh' -> '/bin/bash' +lrwxrwxrwx 1 root root 9 Apr 2 14:03 /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/68208/tmp/hooks/D01_modify_environment finished +I: user script /srv/workspace/pbuilder/68208/tmp/hooks/D02_print_environment starting I: set - BUILDDIR='/build/reproducible-path' - BUILDUSERGECOS='first user,first room,first work-phone,first home-phone,first other' - BUILDUSERNAME='pbuilder1' - BUILD_ARCH='i386' - DEBIAN_FRONTEND='noninteractive' - DEB_BUILD_OPTIONS='buildinfo=+all reproducible=+all parallel=11 ' - DISTRIBUTION='trixie' - HOME='/root' - HOST_ARCH='i386' + BASH=/bin/sh + BASHOPTS=checkwinsize:cmdhist:complete_fullquote:extquote:force_fignore:globasciiranges:globskipdots:hostcomplete:interactive_comments:patsub_replacement:progcomp:promptvars:sourcepath + BASH_ALIASES=() + BASH_ARGC=() + BASH_ARGV=() + BASH_CMDS=() + BASH_LINENO=([0]="12" [1]="0") + BASH_LOADABLES_PATH=/usr/local/lib/bash:/usr/lib/bash:/opt/local/lib/bash:/usr/pkg/lib/bash:/opt/pkg/lib/bash:. + BASH_SOURCE=([0]="/tmp/hooks/D02_print_environment" [1]="/tmp/hooks/D02_print_environment") + BASH_VERSINFO=([0]="5" [1]="2" [2]="37" [3]="1" [4]="release" [5]="i686-pc-linux-gnu") + BASH_VERSION='5.2.37(1)-release' + BUILDDIR=/build/reproducible-path + BUILDUSERGECOS='second user,second room,second work-phone,second home-phone,second other' + BUILDUSERNAME=pbuilder2 + BUILD_ARCH=i386 + DEBIAN_FRONTEND=noninteractive + DEB_BUILD_OPTIONS='buildinfo=+all reproducible=+all parallel=21 ' + DIRSTACK=() + DISTRIBUTION=trixie + EUID=0 + FUNCNAME=([0]="Echo" [1]="main") + GROUPS=() + HOME=/root + HOSTNAME=i-capture-the-hostname + HOSTTYPE=i686 + HOST_ARCH=i386 IFS=' ' - INVOCATION_ID='e1b32741c75b4171b59bceff175104cf' - LANG='C' - LANGUAGE='en_US:en' - LC_ALL='C' - LD_LIBRARY_PATH='/usr/lib/libeatmydata' - LD_PRELOAD='libeatmydata.so' - MAIL='/var/mail/root' - OPTIND='1' - PATH='/usr/sbin:/usr/bin:/sbin:/bin:/usr/games' - PBCURRENTCOMMANDLINEOPERATION='build' - PBUILDER_OPERATION='build' - PBUILDER_PKGDATADIR='/usr/share/pbuilder' - PBUILDER_PKGLIBDIR='/usr/lib/pbuilder' - PBUILDER_SYSCONFDIR='/etc' - PPID='4173' - PS1='# ' - PS2='> ' + INVOCATION_ID=e0c0b4c4dfc64d6d839cea645b5b149d + LANG=C + LANGUAGE=de_CH:de + LC_ALL=C + LD_LIBRARY_PATH=/usr/lib/libeatmydata + LD_PRELOAD=libeatmydata.so + MACHTYPE=i686-pc-linux-gnu + MAIL=/var/mail/root + OPTERR=1 + OPTIND=1 + OSTYPE=linux-gnu + PATH=/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path + PBCURRENTCOMMANDLINEOPERATION=build + PBUILDER_OPERATION=build + PBUILDER_PKGDATADIR=/usr/share/pbuilder + PBUILDER_PKGLIBDIR=/usr/lib/pbuilder + PBUILDER_SYSCONFDIR=/etc + PIPESTATUS=([0]="0") + POSIXLY_CORRECT=y + PPID=68208 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.0Hg7L0eO/pbuilderrc_SYqr --distribution trixie --hookdir /etc/pbuilder/first-build-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/trixie-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/r-b-build.0Hg7L0eO/b1 --logfile b1/build.log molds_0.3.1-2.dsc' - SUDO_GID='112' - SUDO_UID='107' - SUDO_USER='jenkins' - TERM='unknown' - TZ='/usr/share/zoneinfo/Etc/GMT+12' - USER='root' - _='/usr/bin/systemd-run' - http_proxy='http://46.16.76.132:3128' + PWD=/ + SHELL=/bin/bash + SHELLOPTS=braceexpand:errexit:hashall:interactive-comments:posix + SHLVL=3 + SUDO_COMMAND='/usr/bin/timeout -k 24.1h 24h /usr/bin/ionice -c 3 /usr/bin/nice -n 11 /usr/bin/unshare --uts -- /usr/sbin/pbuilder --build --configfile /srv/reproducible-results/rbuild-debian/r-b-build.0Hg7L0eO/pbuilderrc_o2CK --distribution trixie --hookdir /etc/pbuilder/rebuild-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/trixie-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/r-b-build.0Hg7L0eO/b2 --logfile b2/build.log molds_0.3.1-2.dsc' + SUDO_GID=112 + SUDO_UID=107 + SUDO_USER=jenkins + TERM=unknown + TZ=/usr/share/zoneinfo/Etc/GMT-14 + UID=0 + USER=root + _='I: set' + http_proxy=http://213.165.73.152:3128 I: uname -a - Linux ionos2-i386 6.1.0-31-amd64 #1 SMP PREEMPT_DYNAMIC Debian 6.1.128-1 (2025-02-07) x86_64 GNU/Linux + Linux i-capture-the-hostname 6.1.0-31-amd64 #1 SMP PREEMPT_DYNAMIC Debian 6.1.128-1 (2025-02-07) x86_64 GNU/Linux I: ls -l /bin - lrwxrwxrwx 1 root root 7 Nov 22 14:40 /bin -> usr/bin -I: user script /srv/workspace/pbuilder/4173/tmp/hooks/D02_print_environment finished + lrwxrwxrwx 1 root root 7 Nov 22 2024 /bin -> usr/bin +I: user script /srv/workspace/pbuilder/68208/tmp/hooks/D02_print_environment finished -> Attempting to satisfy build-dependencies -> Creating pbuilder-satisfydepends-dummy package Package: pbuilder-satisfydepends-dummy @@ -230,7 +262,7 @@ Get: 96 http://deb.debian.org/debian trixie/main i386 libruby3.3 i386 3.3.7-1 [6385 kB] Get: 97 http://deb.debian.org/debian trixie/main i386 libruby i386 1:3.3+b1 [5436 B] Get: 98 http://deb.debian.org/debian trixie/main i386 mpi-default-bin i386 1.18 [2576 B] -Fetched 74.9 MB in 1s (83.2 MB/s) +Fetched 74.9 MB in 1s (77.3 MB/s) Preconfiguring packages ... Selecting previously unselected package readline-common. (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 19789 files and directories currently installed.) @@ -660,7 +692,11 @@ Building tag database... -> Finished parsing the build-deps I: Building the package -I: Running cd /build/reproducible-path/molds-0.3.1/ && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games" HOME="/nonexistent/first-build" dpkg-buildpackage -us -uc -b && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games" HOME="/nonexistent/first-build" dpkg-genchanges -S > ../molds_0.3.1-2_source.changes +I: user script /srv/workspace/pbuilder/68208/tmp/hooks/A99_set_merged_usr starting +Not re-configuring usrmerge for trixie +I: user script /srv/workspace/pbuilder/68208/tmp/hooks/A99_set_merged_usr finished +hostname: Name or service not known +I: Running cd /build/reproducible-path/molds-0.3.1/ && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path" HOME="/nonexistent/second-build" dpkg-buildpackage -us -uc -b && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path" HOME="/nonexistent/second-build" dpkg-genchanges -S > ../molds_0.3.1-2_source.changes dpkg-buildpackage: info: source package molds dpkg-buildpackage: info: source version 0.3.1-2 dpkg-buildpackage: info: source distribution unstable @@ -673,7 +709,7 @@ make[1]: Entering directory '/build/reproducible-path/molds-0.3.1' mkdir -p src/obj dh_auto_clean --sourcedirectory=src -- -f Makefile_GNU clean - cd src && make -j11 clean -f Makefile_GNU clean + cd src && make -j21 clean -f Makefile_GNU clean make[2]: Entering directory '/build/reproducible-path/molds-0.3.1/src' rm -f obj/Enums.o obj/PrintController.o obj/MolDSException.o obj/MallocerFreer.o obj/MpiProcess.o obj/AsyncCommunicator.o obj/Blas.o obj/Lapack.o obj/Utilities.o obj/MathUtilities.o obj/EularAngle.o obj/Parameters.o obj/Atom.o obj/Hatom.o obj/Liatom.o obj/Catom.o obj/Natom.o obj/Oatom.o obj/Satom.o obj/EnvironmentalPointCharge.o obj/AtomFactory.o obj/Molecule.o obj/InputParser.o obj/GTOExpansionSTO.o obj/RealSphericalHarmonicsIndex.o obj/MOLogger.o obj/DensityLogger.o obj/HoleDensityLogger.o obj/ParticleDensityLogger.o obj/Cndo2.o obj/Indo.o obj/ZindoS.o obj/Mndo.o obj/Am1.o obj/Am1D.o obj/Pm3.o obj/Pm3D.o obj/Pm3Pddg.o obj/ElectronicStructureFactory.o obj/MD.o obj/MC.o obj/RPMD.o obj/NASCO.o obj/Optimizer.o obj/ConjugateGradient.o obj/SteepestDescent.o obj/BFGS.o obj/GEDIIS.o obj/OptimizerFactory.o obj/MolDS.o obj/Main.o molds obj/objfile.dep make[2]: Nothing to be done for 'clean'. @@ -689,7 +725,7 @@ make[1]: Entering directory '/build/reproducible-path/molds-0.3.1' mkdir -p src/obj dh_auto_build --sourcedirectory=src -- -f Makefile_GNU - cd src && make -j11 "INSTALL=install --strip-program=true" -f Makefile_GNU + cd src && make -j21 "INSTALL=install --strip-program=true" -f Makefile_GNU make[2]: Entering directory '/build/reproducible-path/molds-0.3.1/src' mpicxx -MM base/Enums.cpp base/PrintController.cpp base/MolDSException.cpp base/MallocerFreer.cpp mpi/MpiProcess.cpp mpi/AsyncCommunicator.cpp wrappers/Blas.cpp wrappers/Lapack.cpp base/Utilities.cpp base/MathUtilities.cpp base/EularAngle.cpp base/Parameters.cpp base/atoms/Atom.cpp base/atoms/Hatom.cpp base/atoms/Liatom.cpp base/atoms/Catom.cpp base/atoms/Natom.cpp base/atoms/Oatom.cpp base/atoms/Satom.cpp base/atoms/mm/EnvironmentalPointCharge.cpp base/factories/AtomFactory.cpp base/Molecule.cpp base/InputParser.cpp base/GTOExpansionSTO.cpp base/RealSphericalHarmonicsIndex.cpp base/loggers/MOLogger.cpp base/loggers/DensityLogger.cpp base/loggers/HoleDensityLogger.cpp base/loggers/ParticleDensityLogger.cpp cndo/Cndo2.cpp indo/Indo.cpp zindo/ZindoS.cpp mndo/Mndo.cpp am1/Am1.cpp am1/Am1D.cpp pm3/Pm3.cpp pm3/Pm3D.cpp pm3/Pm3Pddg.cpp base/factories/ElectronicStructureFactory.cpp md/MD.cpp mc/MC.cpp rpmd/RPMD.cpp nasco/NASCO.cpp optimization/Optimizer.cpp optimization/ConjugateGradient.cpp optimization/SteepestDescent.cpp optimization/BFGS.cpp optimization/GEDIIS.cpp base/factories/OptimizerFactory.cpp base/MolDS.cpp Main.cpp -I/usr/include/mpi -I/usr/lib/openblas-base//include/ | sed 's/^\([^ ]\)/obj\/\1/g' | sed 's/\($*\)\.o[ :]*/\1.o : /g' > obj/objfile.dep mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Enums.o base/Enums.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -Wformat -Werror=format-security -fopenmp -c @@ -704,14 +740,56 @@ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/MathUtilities.o base/MathUtilities.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -Wformat -Werror=format-security -fopenmp -c mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/EularAngle.o base/EularAngle.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -Wformat -Werror=format-security -fopenmp -c mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Parameters.o base/Parameters.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -Wformat -Werror=format-security -fopenmp -c +mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Atom.o base/atoms/Atom.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -Wformat -Werror=format-security -fopenmp -c +mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Hatom.o base/atoms/Hatom.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -Wformat -Werror=format-security -fopenmp -c +mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Liatom.o base/atoms/Liatom.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -Wformat -Werror=format-security -fopenmp -c +mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Catom.o base/atoms/Catom.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -Wformat -Werror=format-security -fopenmp -c +mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Natom.o base/atoms/Natom.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -Wformat -Werror=format-security -fopenmp -c +mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Oatom.o base/atoms/Oatom.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -Wformat -Werror=format-security -fopenmp -c +mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Satom.o base/atoms/Satom.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -Wformat -Werror=format-security -fopenmp -c +mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/EnvironmentalPointCharge.o base/atoms/mm/EnvironmentalPointCharge.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -Wformat -Werror=format-security -fopenmp -c +mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/AtomFactory.o base/factories/AtomFactory.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -Wformat -Werror=format-security -fopenmp -c +mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Molecule.o base/Molecule.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -Wformat -Werror=format-security -fopenmp -c +In file included from base/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/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/Natom.cpp:34: +base/atoms/../Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] + 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;} + | ^~~~~~~~ +In file included from base/atoms/Liatom.cpp:34: +base/atoms/../Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] + 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;} + | ^~~~~~~~ +In file included from base/atoms/Hatom.cpp:35: +base/atoms/../Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] + 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;} + | ^~~~~~~~ +In file included from base/atoms/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/Oatom.cpp:34: +base/atoms/../Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] + 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;} + | ^~~~~~~~ +In file included from base/atoms/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/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/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;} + | ^~~~~~~~ base/MolDSException.cpp: In member function 'void MolDS_base::MolDSException::GetBacktrace(int)': base/MolDSException.cpp:61:26: warning: comparison of integer expressions of different signedness: 'size_t' {aka 'unsigned int'} and 'int' [-Wsign-compare] 61 | if(this->backtraceSize==bufsize){ @@ -720,7 +798,6 @@ base/MolDSException.cpp:113:24: warning: comparison of integer expressions of different signedness: 'int' and 'const size_t' {aka 'const unsigned int'} [-Wsign-compare] 113 | for(int i = 0; i < this->backtraceSize; i++){ | ~~^~~~~~~~~~~~~~~~~~~~~ -mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Atom.o base/atoms/Atom.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -Wformat -Werror=format-security -fopenmp -c 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); @@ -810,10 +887,31 @@ base/MolDSException.cpp:136:21: warning: comparison of integer expressions of different signedness: 'int' and 'size_t' {aka 'unsigned int'} [-Wsign-compare] 136 | for(int i = 0; i < this->backtraceSize; i++){ | ~~^~~~~~~~~~~~~~~~~~~~~ -base/Utilities.cpp: In static member function 'static std::string MolDS_base::Utilities::TrimString(std::string)': -base/Utilities.cpp:89:21: warning: comparison of integer expressions of different signedness: 'int' and 'std::__cxx11::basic_string::size_type' {aka 'unsigned int'} [-Wsign-compare] - 89 | for(int n = 0; n < str.length(); n++ ){ - | ~~^~~~~~~~~~~~~~ +mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/InputParser.o base/InputParser.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -Wformat -Werror=format-security -fopenmp -c +base/atoms/Atom.cpp: In constructor 'MolDS_base_atoms::Atom::Atom(int)': +base/atoms/Atom.cpp:53:20: warning: catching polymorphic type 'class std::exception' by value [-Wcatch-value=] + 53 | catch(exception ex){ + | ^~ +base/atoms/Atom.cpp: In member function 'double MolDS_base_atoms::Atom::GetAtomicBasisValue(double, double, double, int, MolDS_base::TheoryType) const': +base/atoms/Atom.cpp:181:27: warning: comparison of integer expressions of different signedness: 'std::vector::size_type' {aka 'unsigned int'} and 'int' [-Wsign-compare] + 181 | if(this->valence.size()<=valenceIndex){ + | ~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~ +base/atoms/Catom.cpp: In member function 'virtual void MolDS_base_atoms::Catom::SetAtomicParameters()': +base/atoms/Catom.cpp:55:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'unsigned int'} [-Wsign-compare] + 55 | for(int i=0; ivalence.size();i++){ + | ~^~~~~~~~~~~~~~~~~~~~~ +base/atoms/Liatom.cpp: In member function 'virtual void MolDS_base_atoms::Liatom::SetAtomicParameters()': +base/atoms/Liatom.cpp:56:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'unsigned int'} [-Wsign-compare] + 56 | for(int i=0; ivalence.size();i++){ + | ~^~~~~~~~~~~~~~~~~~~~~ +base/atoms/Natom.cpp: In member function 'virtual void MolDS_base_atoms::Natom::SetAtomicParameters()': +base/atoms/Natom.cpp:55:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'unsigned int'} [-Wsign-compare] + 55 | for(int i=0; ivalence.size();i++){ + | ~^~~~~~~~~~~~~~~~~~~~~ +base/atoms/Oatom.cpp: In member function 'virtual void MolDS_base_atoms::Oatom::SetAtomicParameters()': +base/atoms/Oatom.cpp:55:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'unsigned int'} [-Wsign-compare] + 55 | for(int i=0; ivalence.size();i++){ + | ~^~~~~~~~~~~~~~~~~~~~~ wrappers/Blas.cpp: In member function 'void MolDS_wrappers::Blas::Dsymv(MolDS_wrappers::molds_blas_int, const double* const*, const double*, double*) const': wrappers/Blas.cpp:203:9: warning: unused variable 'isColumnMajorMatrixA' [-Wunused-variable] 203 | bool isColumnMajorMatrixA = false; // because, in general, C/C++ style is row-major. @@ -830,8 +928,26 @@ 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/Hatom.o base/atoms/Hatom.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -Wformat -Werror=format-security -fopenmp -c -mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Liatom.o base/atoms/Liatom.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -Wformat -Werror=format-security -fopenmp -c +base/atoms/mm/EnvironmentalPointCharge.cpp: In member function 'virtual void MolDS_base_atoms_mm::EnvironmentalPointCharge::SetAtomicParameters()': +base/atoms/mm/EnvironmentalPointCharge.cpp:48:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'unsigned int'} [-Wsign-compare] + 48 | for(int i=0; ivalence.size();i++){ + | ~^~~~~~~~~~~~~~~~~~~~~ +In file included from base/InputParser.cpp:40: +base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] + 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;} + | ^~~~~~~~ +base/atoms/Hatom.cpp: In member function 'virtual void MolDS_base_atoms::Hatom::SetAtomicParameters()': +base/atoms/Hatom.cpp:55:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'unsigned int'} [-Wsign-compare] + 55 | for(int i=0; ivalence.size();i++){ + | ~^~~~~~~~~~~~~~~~~~~~~ +base/atoms/Satom.cpp: In member function 'virtual void MolDS_base_atoms::Satom::SetAtomicParameters()': +base/atoms/Satom.cpp:63:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'unsigned int'} [-Wsign-compare] + 63 | for(int i=0; ivalence.size();i++){ + | ~^~~~~~~~~~~~~~~~~~~~~ +base/Utilities.cpp: In static member function 'static std::string MolDS_base::Utilities::TrimString(std::string)': +base/Utilities.cpp:89:21: warning: comparison of integer expressions of different signedness: 'int' and 'std::__cxx11::basic_string::size_type' {aka 'unsigned int'} [-Wsign-compare] + 89 | for(int n = 0; n < str.length(); n++ ){ + | ~~^~~~~~~~~~~~~~ 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){ @@ -848,140 +964,6 @@ wrappers/../base/MallocerFreer.h:77:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 77 | catch(MolDSException ex){ | ^~ -mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Catom.o base/atoms/Catom.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -Wformat -Werror=format-security -fopenmp -c -mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Natom.o base/atoms/Natom.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -Wformat -Werror=format-security -fopenmp -c -mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Oatom.o base/atoms/Oatom.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -Wformat -Werror=format-security -fopenmp -c -In file included from base/atoms/Hatom.cpp:35: -base/atoms/../Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] - 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;} - | ^~~~~~~~ -In file included from base/atoms/Liatom.cpp:34: -base/atoms/../Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] - 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;} - | ^~~~~~~~ -In file included from /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 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;} - | ^~~~~~~~ -base/atoms/Atom.cpp: In constructor 'MolDS_base_atoms::Atom::Atom(int)': -base/atoms/Atom.cpp:53:20: warning: catching polymorphic type 'class std::exception' by value [-Wcatch-value=] - 53 | catch(exception ex){ - | ^~ -base/atoms/Atom.cpp: In member function 'double MolDS_base_atoms::Atom::GetAtomicBasisValue(double, double, double, int, MolDS_base::TheoryType) const': -base/atoms/Atom.cpp:181:27: warning: comparison of integer expressions of different signedness: 'std::vector::size_type' {aka 'unsigned int'} and 'int' [-Wsign-compare] - 181 | if(this->valence.size()<=valenceIndex){ - | ~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~ -mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Satom.o base/atoms/Satom.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -Wformat -Werror=format-security -fopenmp -c -In file included from base/atoms/Natom.cpp:34: -base/atoms/../Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] - 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;} - | ^~~~~~~~ -In file included from base/atoms/Oatom.cpp:34: -base/atoms/../Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] - 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;} - | ^~~~~~~~ -base/atoms/Hatom.cpp: In member function 'virtual void MolDS_base_atoms::Hatom::SetAtomicParameters()': -base/atoms/Hatom.cpp:55:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'unsigned int'} [-Wsign-compare] - 55 | for(int i=0; ivalence.size();i++){ - | ~^~~~~~~~~~~~~~~~~~~~~ -mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/EnvironmentalPointCharge.o base/atoms/mm/EnvironmentalPointCharge.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -Wformat -Werror=format-security -fopenmp -c -In file included from base/atoms/Satom.cpp:34: -base/atoms/../Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] - 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;} - | ^~~~~~~~ -base/atoms/Liatom.cpp: In member function 'virtual void MolDS_base_atoms::Liatom::SetAtomicParameters()': -base/atoms/Liatom.cpp:56:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'unsigned int'} [-Wsign-compare] - 56 | for(int i=0; ivalence.size();i++){ - | ~^~~~~~~~~~~~~~~~~~~~~ -base/atoms/Catom.cpp: In member function 'virtual void MolDS_base_atoms::Catom::SetAtomicParameters()': -base/atoms/Catom.cpp:55:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'unsigned int'} [-Wsign-compare] - 55 | for(int i=0; ivalence.size();i++){ - | ~^~~~~~~~~~~~~~~~~~~~~ -mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/AtomFactory.o base/factories/AtomFactory.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -Wformat -Werror=format-security -fopenmp -c -mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Molecule.o base/Molecule.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -Wformat -Werror=format-security -fopenmp -c -mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/InputParser.o base/InputParser.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -Wformat -Werror=format-security -fopenmp -c -mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/GTOExpansionSTO.o base/GTOExpansionSTO.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -Wformat -Werror=format-security -fopenmp -c -mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/RealSphericalHarmonicsIndex.o base/RealSphericalHarmonicsIndex.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -Wformat -Werror=format-security -fopenmp -c -In file included from base/atoms/mm/EnvironmentalPointCharge.cpp:34: -base/atoms/mm/../../Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] - 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;} - | ^~~~~~~~ -base/atoms/Natom.cpp: In member function 'virtual void MolDS_base_atoms::Natom::SetAtomicParameters()': -base/atoms/Natom.cpp:55:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'unsigned int'} [-Wsign-compare] - 55 | for(int i=0; ivalence.size();i++){ - | ~^~~~~~~~~~~~~~~~~~~~~ -base/atoms/Oatom.cpp: In member function 'virtual void MolDS_base_atoms::Oatom::SetAtomicParameters()': -base/atoms/Oatom.cpp:55:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'unsigned int'} [-Wsign-compare] - 55 | for(int i=0; ivalence.size();i++){ - | ~^~~~~~~~~~~~~~~~~~~~~ -In file included from base/Molecule.cpp:39: -base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] - 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;} - | ^~~~~~~~ -In file included from base/InputParser.cpp:40: -base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] - 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;} - | ^~~~~~~~ -mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/MOLogger.o base/loggers/MOLogger.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -Wformat -Werror=format-security -fopenmp -c -base/atoms/Satom.cpp: In member function 'virtual void MolDS_base_atoms::Satom::SetAtomicParameters()': -base/atoms/Satom.cpp:63:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'unsigned int'} [-Wsign-compare] - 63 | for(int i=0; ivalence.size();i++){ - | ~^~~~~~~~~~~~~~~~~~~~~ -mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/DensityLogger.o base/loggers/DensityLogger.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -Wformat -Werror=format-security -fopenmp -c -mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/HoleDensityLogger.o base/loggers/HoleDensityLogger.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -Wformat -Werror=format-security -fopenmp -c -mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/ParticleDensityLogger.o base/loggers/ParticleDensityLogger.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -Wformat -Werror=format-security -fopenmp -c -In file included from base/loggers/MOLogger.cpp:41: -base/loggers/../Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] - 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;} - | ^~~~~~~~ -base/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 'unsigned int'} [-Wsign-compare] - 446 | for(int i=0; i >::size_type' {aka 'unsigned int'} [-Wsign-compare] - 1187 | for(int i=0; i::size_type' {aka 'unsigned int'} [-Wsign-compare] - 48 | for(int i=0; ivalence.size();i++){ - | ~^~~~~~~~~~~~~~~~~~~~~ -base/InputParser.cpp: In member function 'void MolDS_base::InputParser::OutputCisConditions() const': -base/InputParser.cpp:1692:21: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka '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 '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 '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 '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 'unsigned int'} [-Wsign-compare] - 1897 | for(int i=0; irequiresVdWSCF = requires;} - | ^~~~~~~~ -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 -Wformat -Werror=format-security -fopenmp -c base/Molecule.cpp: In member function 'void MolDS_base::Molecule::Initialize()': base/Molecule.cpp:167:20: warning: catching polymorphic type 'class std::exception' by value [-Wcatch-value=] 167 | catch(exception ex){ @@ -1083,9 +1065,21 @@ base/../mpi/MpiProcess.h:69:31: warning: comparison of integer expressions of different signedness: 'MolDS_mpi::molds_mpi_int' {aka 'int'} and 'std::vector::size_type' {aka 'unsigned int'} [-Wsign-compare] 69 | for(molds_mpi_int i=0; irequiresVdWSCF = requires;} | ^~~~~~~~ @@ -1093,14 +1087,87 @@ 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 -Wformat -Werror=format-security -fopenmp -c -base/loggers/MOLogger.cpp: In member function 'void MolDS_base_loggers::MOLogger::DrawMO(std::vector)': -base/loggers/MOLogger.cpp:96:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'unsigned int'} [-Wsign-compare] - 96 | for(int i=0; irequiresVdWSCF = requires;} + | ^~~~~~~~ +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/Pm3Pddg.o pm3/Pm3Pddg.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -Wformat -Werror=format-security -fopenmp -c +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 'unsigned int'} [-Wsign-compare] + 446 | for(int i=0; i >::size_type' {aka 'unsigned int'} [-Wsign-compare] + 1187 | for(int i=0; i::size_type' {aka '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 '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 '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 'unsigned int'} [-Wsign-compare] + 1873 | for(int i=0; isize(); i++){ + | ~^~~~~~~~~~~~~~~~~~ +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::OutputInputTerms(std::vector >) const': +base/InputParser.cpp:1897:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector >::size_type' {aka 'unsigned int'} [-Wsign-compare] + 1897 | for(int i=0; i + using namespace boost::placeholders, or define BOOST_BIND_GLOBAL_PLACEHOLDERS to retain the current behavior.' + 36 | BOOST_PRAGMA_MESSAGE( + | ^~~~~~~~~~~~~~~~~~~~ +In file included from am1/Am1D.cpp:35: +am1/../base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] + 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;} + | ^~~~~~~~ +In file included from pm3/Pm3.cpp:35: +pm3/../base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] + 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;} + | ^~~~~~~~ +mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/ElectronicStructureFactory.o base/factories/ElectronicStructureFactory.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -Wformat -Werror=format-security -fopenmp -c +In file included from 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 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 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 cndo/Cndo2.cpp:46: +cndo/../base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] + 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;} + | ^~~~~~~~ +mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/MD.o md/MD.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -Wformat -Werror=format-security -fopenmp -c +In file included from mndo/Mndo.cpp:43: +mndo/../base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] + 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;} + | ^~~~~~~~ base/loggers/DensityLogger.cpp: In member function 'void MolDS_base_loggers::DensityLogger::DrawDensity(std::vector) const': base/loggers/DensityLogger.cpp:111:21: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'unsigned int'} [-Wsign-compare] 111 | for(int n=0; nMalloc(&p3d, size1*size2, size3, size4); @@ -1193,23 +1261,6 @@ 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 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;} - | ^~~~~~~~ -In file included from mndo/Mndo.cpp:43: -mndo/../base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] - 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;} - | ^~~~~~~~ -In file included from 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;} - | ^~~~~~~~ -mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Am1D.o am1/Am1D.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -Wformat -Werror=format-security -fopenmp -c 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; @@ -1217,7 +1268,6 @@ 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/Pm3.o pm3/Pm3.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -Wformat -Werror=format-security -fopenmp -c 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); @@ -1239,14 +1289,65 @@ am1/Am1.cpp:221:11: warning: unused variable 'alphaB' [-Wunused-variable] 221 | double alphaB = atomB.GetNddoAlpha(this->theory); | ^~~~~~ -mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Pm3D.o pm3/Pm3D.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -Wformat -Werror=format-security -fopenmp -c -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] +base/loggers/MOLogger.cpp: In member function 'void MolDS_base_loggers::MOLogger::DrawMO(std::vector)': +base/loggers/MOLogger.cpp:96:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'unsigned int'} [-Wsign-compare] + 96 | for(int i=0; irequiresVdWSCF = requires;} | ^~~~~~~~ -mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Pm3Pddg.o pm3/Pm3Pddg.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -Wformat -Werror=format-security -fopenmp -c -In file included from pm3/Pm3.cpp:35: -pm3/../base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] +In file included from md/MD.cpp:38: +md/../base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] + 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;} + | ^~~~~~~~ +mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/RPMD.o rpmd/RPMD.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -Wformat -Werror=format-security -fopenmp -c +mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/NASCO.o nasco/NASCO.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -Wformat -Werror=format-security -fopenmp -c +mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Optimizer.o optimization/Optimizer.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -Wformat -Werror=format-security -fopenmp -c +mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/ConjugateGradient.o optimization/ConjugateGradient.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -Wformat -Werror=format-security -fopenmp -c +mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/SteepestDescent.o optimization/SteepestDescent.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -Wformat -Werror=format-security -fopenmp -c +mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/BFGS.o optimization/BFGS.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -Wformat -Werror=format-security -fopenmp -c +mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/GEDIIS.o optimization/GEDIIS.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -Wformat -Werror=format-security -fopenmp -c +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/OptimizerFactory.o base/factories/OptimizerFactory.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -Wformat -Werror=format-security -fopenmp -c +In file included from mc/MC.cpp:38: +mc/../base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] + 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;} + | ^~~~~~~~ +mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/MolDS.o base/MolDS.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -Wformat -Werror=format-security -fopenmp -c +mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Main.o Main.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -Wformat -Werror=format-security -fopenmp -c +In file included from optimization/Optimizer.cpp:39: +optimization/../base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] + 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;} + | ^~~~~~~~ +In file included from optimization/ConjugateGradient.cpp:38: +optimization/../base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] + 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;} + | ^~~~~~~~ +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;} + | ^~~~~~~~ +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 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 nasco/NASCO.cpp:38: +nasco/../base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] + 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;} + | ^~~~~~~~ +In file included from optimization/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 /usr/include/boost/smart_ptr/detail/requires_cxx11.hpp:9, @@ -1255,114 +1356,10 @@ from /usr/include/boost/format/alt_sstream.hpp:22, from /usr/include/boost/format/internals.hpp:24, from /usr/include/boost/format.hpp:38, - from mndo/Mndo.cpp:28: + from zindo/ZindoS.cpp:30: /usr/include/boost/bind.hpp:36:1: note: '#pragma message: The practice of declaring the Bind placeholders (_1, _2, ...) in the global namespace is deprecated. Please use + using namespace boost::placeholders, or define BOOST_BIND_GLOBAL_PLACEHOLDERS to retain the current behavior.' 36 | BOOST_PRAGMA_MESSAGE( | ^~~~~~~~~~~~~~~~~~~~ -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 'unsigned int'} [-Wsign-compare] - 2022 | for(int k=0; k&, const std::vector&) const': -mndo/Mndo.cpp:2090:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] - 2090 | catch(MolDSException ex){ - | ^~ -mndo/Mndo.cpp: In member function 'void MolDS_mndo::Mndo::CalcStaticFirstOrderFocks(double**, const std::vector&, const std::vector&) const': -mndo/Mndo.cpp:2114:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] - 2114 | catch(MolDSException ex){ - | ^~ -mndo/Mndo.cpp: In member function 'void MolDS_mndo::Mndo::CalcStaticFirstOrderFock(double*, const std::vector&, const std::vector&, int, MolDS_base::CartesianType) const': -mndo/Mndo.cpp:2192:27: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'unsigned int'} [-Wsign-compare] - 2192 | for(int i=0; i::size_type' {aka 'unsigned int'} [-Wsign-compare] - 2194 | if(i&, const std::vector&) const': -mndo/Mndo.cpp:2393:17: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'unsigned int'} [-Wsign-compare] - 2393 | if(i::size_type' {aka 'unsigned int'} [-Wsign-compare] - 2407 | for(int i=0; i::size_type' {aka 'unsigned int'} [-Wsign-compare] - 2410 | for(int j=0; j::size_type' {aka 'unsigned int'} [-Wsign-compare] - 2422 | for(int j=0; j&)': -mndo/Mndo.cpp:2757:33: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'unsigned int'} [-Wsign-compare] - 2757 | for(int n=0; n::size_type' {aka 'unsigned int'} [-Wsign-compare] - 2770 | for(int n=0; nGetHeadRank(); - | ^~~~~~~~~~~ -mndo/Mndo.cpp: In member function 'void MolDS_mndo::Mndo::CalcTwoElecsAtomEpcCores(double******, const MolDS_base::Molecule&) const': -mndo/Mndo.cpp:3742:34: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] - 3742 | catch(MolDSException ex){ - | ^~ -mndo/Mndo.cpp:3693:8: warning: unused variable 'mpiHeadRank' [-Wunused-variable] - 3693 | int mpiHeadRank = MolDS_mpi::MpiProcess::GetInstance()->GetHeadRank(); - | ^~~~~~~~~~~ In file included from /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, @@ -1373,64 +1370,24 @@ /usr/include/boost/bind.hpp:36:1: note: '#pragma message: The practice of declaring the Bind placeholders (_1, _2, ...) in the global namespace is deprecated. Please use + using namespace boost::placeholders, or define BOOST_BIND_GLOBAL_PLACEHOLDERS to retain the current behavior.' 36 | BOOST_PRAGMA_MESSAGE( | ^~~~~~~~~~~~~~~~~~~~ -mndo/Mndo.cpp: In member function '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 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;} + | ^~~~~~~~ +zindo/ZindoS.cpp: In member function 'virtual double MolDS_zindo::ZindoS::GetFockDiagElement(const MolDS_base_atoms::Atom&, int, int, const MolDS_base::Molecule&, const double* const*, const double* const*, const double*, const double* const* const* const* const* const*, bool) const': +zindo/ZindoS.cpp:265:20: warning: unused variable 'rAB' [-Wunused-variable] + 265 | double rAB = molecule.GetDistanceAtoms(atomA, atomB); + | ^~~ In file included from /usr/include/boost/smart_ptr/detail/requires_cxx11.hpp:9, from /usr/include/boost/smart_ptr/shared_ptr.hpp:17, from /usr/include/boost/shared_ptr.hpp:17, from /usr/include/boost/format/alt_sstream.hpp:22, from /usr/include/boost/format/internals.hpp:24, from /usr/include/boost/format.hpp:38, - from zindo/ZindoS.cpp:30: + from mndo/Mndo.cpp:28: /usr/include/boost/bind.hpp:36:1: note: '#pragma message: The practice of declaring the Bind placeholders (_1, _2, ...) in the global namespace is deprecated. Please use + using namespace boost::placeholders, or define BOOST_BIND_GLOBAL_PLACEHOLDERS to retain the current behavior.' 36 | BOOST_PRAGMA_MESSAGE( | ^~~~~~~~~~~~~~~~~~~~ -cndo/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 'unsigned int'} [-Wsign-compare] - 333 | for(int j=0; jenableAtomTypes.size(); j++){ - | ~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -cndo/Cndo2.cpp: In member function 'virtual double MolDS_cndo::Cndo2::GetDiatomVdWCorrection1stDerivative(int, int, MolDS_base::CartesianType) const': -cndo/Cndo2.cpp:467:11: warning: unused variable 'dampingFactor' [-Wunused-variable] - 467 | double dampingFactor = Parameters::GetInstance()->GetVdWDampingFactorSCF(); - | ^~~~~~~~~~~~~ -cndo/Cndo2.cpp: In member function 'virtual double MolDS_cndo::Cndo2::GetDiatomVdWCorrection2ndDerivative(int, int, MolDS_base::CartesianType, MolDS_base::CartesianType) const': -cndo/Cndo2.cpp:496:11: warning: unused variable 'dampingFactor' [-Wunused-variable] - 496 | double dampingFactor = Parameters::GetInstance()->GetVdWDampingFactorSCF(); - | ^~~~~~~~~~~~~ -cndo/Cndo2.cpp: In member function 'virtual void MolDS_cndo::Cndo2::DoSCF(bool)': -cndo/Cndo2.cpp:643:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] - 643 | catch(MolDSException ex){ - | ^~ -cndo/Cndo2.cpp: In member function 'void MolDS_cndo::Cndo2::DoDIIS(double**, const double* const*, double***, double***, double**, double**, double*, double&, bool&, int, const MolDS_base::Molecule&, int) const': -cndo/Cndo2.cpp:929:32: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] - 929 | }catch(MolDSException ex){ - | ^~ -cndo/Cndo2.cpp: In member function 'void MolDS_cndo::Cndo2::DoDamp(double, bool&, double**, const double* const*, const MolDS_base::Molecule&) const': -cndo/Cndo2.cpp:976:31: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] - 976 | catch(MolDSException ex){ - | ^~ -zindo/ZindoS.cpp: In member function 'virtual double MolDS_zindo::ZindoS::GetFockDiagElement(const MolDS_base_atoms::Atom&, int, int, const MolDS_base::Molecule&, const double* const*, const double* const*, const double*, const double* const* const* const* const* const*, bool) const': -zindo/ZindoS.cpp:265:20: warning: unused variable 'rAB' [-Wunused-variable] - 265 | double rAB = molecule.GetDistanceAtoms(atomA, atomB); - | ^~~ -cndo/Cndo2.cpp: In member function 'void MolDS_cndo::Cndo2::OutputNormalModes(const double* const*, const double*, const MolDS_base::Molecule&) const': -cndo/Cndo2.cpp:1153:23: warning: unused variable 'sqrtCoreMass' [-Wunused-variable] - 1153 | const double sqrtCoreMass = sqrt(molecule.GetAtom(a)->GetCoreMass()); - | ^~~~~~~~~~~~ -cndo/Cndo2.cpp: In member function 'void MolDS_cndo::Cndo2::CalcElecSCFEnergy(double*, const MolDS_base::Molecule&, const double*, const double* const*, const double* const*, double, double, double) const': -cndo/Cndo2.cpp:1285:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] - 1285 | catch(MolDSException ex){ - | ^~ -cndo/Cndo2.cpp: In member function 'bool MolDS_cndo::Cndo2::SatisfyConvergenceCriterion(const double* const*, const double* const*, int, double*, int, double, bool, bool) const': -cndo/Cndo2.cpp:1393:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] - 1393 | catch(MolDSException ex){ - | ^~ zindo/ZindoS.cpp: In member function 'void MolDS_zindo::ZindoS::CalcNishimotoMatagaMatrix(double****, const MolDS_base::Molecule&) const': zindo/ZindoS.cpp:764:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 764 | catch(MolDSException ex){ @@ -1439,10 +1396,6 @@ zindo/ZindoS.cpp:878:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 878 | catch(MolDSException ex){ | ^~ -cndo/Cndo2.cpp: In member function 'void MolDS_cndo::Cndo2::CalcFockMatrix(double**, const MolDS_base::Molecule&, const double* const*, const double* const*, const double* const*, const double*, const double* const* const* const* const* const*, bool) const': -cndo/Cndo2.cpp:1494:37: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] - 1494 | catch(MolDSException ex){ - | ^~ zindo/ZindoS.cpp: In member function 'virtual void MolDS_zindo::ZindoS::CalcOverlapESsWithAnotherElectronicStructure(double**, const double* const*, const MolDS_base::ElectronicStructure&) const': zindo/ZindoS.cpp:939:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 939 | catch(MolDSException ex){ @@ -1450,14 +1403,18 @@ zindo/ZindoS.cpp:898:31: warning: unused variable 'rhsElectronicStructure' [-Wunused-variable] 898 | const ElectronicStructure* rhsElectronicStructure = this; | ^~~~~~~~~~~~~~~~~~~~~~ -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){ - | ^~ +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; + | ^~~~ 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){ | ^~ +md/MD.cpp: In member function 'void MolDS_md::MD::CheckEnableTheoryType(MolDS_base::TheoryType)': +md/MD.cpp:244:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'unsigned int'} [-Wsign-compare] + 244 | for(int i=0; ienableTheoryTypes.size();i++){ + | ~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ zindo/ZindoS.cpp:1095:8: warning: unused variable 'numberOcc' [-Wunused-variable] 1095 | int numberOcc = this->molecule->GetTotalNumberValenceElectrons()/2; | ^~~~~~~~~ @@ -1474,10 +1431,10 @@ zindo/ZindoS.cpp:1490:34: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 1490 | catch(MolDSException ex){ | ^~ -cndo/Cndo2.cpp: In member function 'void MolDS_cndo::Cndo2::CalcCartesianMatrixByGTOExpansion(double***, const MolDS_base::Molecule&, MolDS_base::STOnGType) const': -cndo/Cndo2.cpp:1876:37: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] - 1876 | catch(MolDSException ex){ - | ^~ +cndo/Cndo2.cpp: In member function '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 'unsigned int'} [-Wsign-compare] + 333 | for(int j=0; jenableAtomTypes.size(); j++){ + | ~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~ zindo/ZindoS.cpp:1528:34: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 1528 | catch(MolDSException ex){ | ^~ @@ -1488,9 +1445,17 @@ zindo/ZindoS.cpp:1652:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'unsigned int'} [-Wsign-compare] 1652 | for(int k=0; ksize(); k++){ | ~^~~~~~~~~~~~~~~~~~~ +cndo/Cndo2.cpp: In member function 'virtual double MolDS_cndo::Cndo2::GetDiatomVdWCorrection1stDerivative(int, int, MolDS_base::CartesianType) const': +cndo/Cndo2.cpp:467:11: warning: unused variable 'dampingFactor' [-Wunused-variable] + 467 | double dampingFactor = Parameters::GetInstance()->GetVdWDampingFactorSCF(); + | ^~~~~~~~~~~~~ zindo/ZindoS.cpp:1685:31: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 1685 | catch(MolDSException ex){ | ^~ +cndo/Cndo2.cpp: In member function 'virtual double MolDS_cndo::Cndo2::GetDiatomVdWCorrection2ndDerivative(int, int, MolDS_base::CartesianType, MolDS_base::CartesianType) const': +cndo/Cndo2.cpp:496:11: warning: unused variable 'dampingFactor' [-Wunused-variable] + 496 | double dampingFactor = Parameters::GetInstance()->GetVdWDampingFactorSCF(); + | ^~~~~~~~~~~~~ zindo/ZindoS.cpp: In member function 'void MolDS_zindo::ZindoS::CalcAtomicElectronPopulationCIS(double***, const double* const* const*, const MolDS_base::Molecule&) const': zindo/ZindoS.cpp:1717:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'unsigned int'} [-Wsign-compare] 1717 | for(int k=0; ksize(); k++){ @@ -1505,6 +1470,10 @@ zindo/ZindoS.cpp:1780:31: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 1780 | catch(MolDSException ex){ | ^~ +cndo/Cndo2.cpp: In member function 'virtual void MolDS_cndo::Cndo2::DoSCF(bool)': +cndo/Cndo2.cpp:643:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] + 643 | catch(MolDSException ex){ + | ^~ zindo/ZindoS.cpp: In member function 'virtual void MolDS_zindo::ZindoS::OutputCISResults() const': zindo/ZindoS.cpp:1793:8: warning: unused variable 'numberActiveOcc' [-Wunused-variable] 1793 | int numberActiveOcc = Parameters::GetInstance()->GetActiveOccCIS(); @@ -1512,6 +1481,14 @@ zindo/ZindoS.cpp:1794:8: warning: unused variable 'numberActiveVir' [-Wunused-variable] 1794 | int numberActiveVir = Parameters::GetInstance()->GetActiveVirCIS(); | ^~~~~~~~~~~~~~~ +cndo/Cndo2.cpp: In member function 'void MolDS_cndo::Cndo2::DoDIIS(double**, const double* const*, double***, double***, double**, double**, double*, double&, bool&, int, const MolDS_base::Molecule&, int) const': +cndo/Cndo2.cpp:929:32: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] + 929 | }catch(MolDSException ex){ + | ^~ +cndo/Cndo2.cpp: In member function 'void MolDS_cndo::Cndo2::DoDamp(double, bool&, double**, const double* const*, const MolDS_base::Molecule&) const': +cndo/Cndo2.cpp:976:31: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] + 976 | catch(MolDSException ex){ + | ^~ zindo/ZindoS.cpp: In member function 'void MolDS_zindo::ZindoS::OutputCISMulliken() const': zindo/ZindoS.cpp:1963:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'unsigned int'} [-Wsign-compare] 1963 | for(int k=0; ksize(); k++){ @@ -1520,10 +1497,22 @@ zindo/ZindoS.cpp:1987:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'unsigned int'} [-Wsign-compare] 1987 | for(int k=0; ksize(); k++){ | ~^~~~~~~~~~~~~~~~~~~ +cndo/Cndo2.cpp: In member function 'void MolDS_cndo::Cndo2::OutputNormalModes(const double* const*, const double*, const MolDS_base::Molecule&) const': +cndo/Cndo2.cpp:1153:23: warning: unused variable 'sqrtCoreMass' [-Wunused-variable] + 1153 | const double sqrtCoreMass = sqrt(molecule.GetAtom(a)->GetCoreMass()); + | ^~~~~~~~~~~~ zindo/ZindoS.cpp: In member function 'void MolDS_zindo::ZindoS::CalcInteractionMatrix(double**, const double* const*, int) const': zindo/ZindoS.cpp:2120:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 2120 | catch(MolDSException ex){ | ^~ +cndo/Cndo2.cpp: In member function 'void MolDS_cndo::Cndo2::CalcElecSCFEnergy(double*, const MolDS_base::Molecule&, const double*, const double* const*, const double* const*, double, double, double) const': +cndo/Cndo2.cpp:1285:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] + 1285 | catch(MolDSException ex){ + | ^~ +cndo/Cndo2.cpp: In member function 'bool MolDS_cndo::Cndo2::SatisfyConvergenceCriterion(const double* const*, const double* const*, int, double*, int, double, bool, bool) const': +cndo/Cndo2.cpp:1393:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] + 1393 | catch(MolDSException ex){ + | ^~ zindo/ZindoS.cpp: In member function 'void MolDS_zindo::ZindoS::DoCISDavidson()': zindo/ZindoS.cpp:2268:31: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 2268 | catch(MolDSException ex){ @@ -1537,10 +1526,33 @@ zindo/ZindoS.cpp:2134:8: warning: unused variable 'numberVir' [-Wunused-variable] 2134 | int numberVir = Parameters::GetInstance()->GetActiveVirCIS(); | ^~~~~~~~~ +cndo/Cndo2.cpp: In member function 'void MolDS_cndo::Cndo2::CalcFockMatrix(double**, const MolDS_base::Molecule&, const double* const*, const double* const*, const double* const*, const double*, const double* const* const* const* const* const*, bool) const': +cndo/Cndo2.cpp:1494:37: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] + 1494 | catch(MolDSException ex){ + | ^~ zindo/ZindoS.cpp: In member function 'virtual void MolDS_zindo::ZindoS::CalcCISMatrix(double**) const': zindo/ZindoS.cpp:2402:34: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 2402 | catch(MolDSException ex){ | ^~ +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 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 '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){ + | ^~ +mndo/Mndo.cpp: In member function 'virtual void MolDS_mndo::Mndo::CalcCISMatrix(double**) const': +mndo/Mndo.cpp:885:46: warning: unused variable 'orbitalSigma' [-Wunused-variable] + 885 | OrbitalType orbitalSigma = atomB.GetValence(sigma-firstAOIndexB); + | ^~~~~~~~~~~~ +mndo/Mndo.cpp:969:31: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] + 969 | catch(MolDSException ex){ + | ^~ zindo/ZindoS.cpp: In member function 'void MolDS_zindo::ZindoS::CalcEtaMatrixForce(const std::vector&)': zindo/ZindoS.cpp:2730:21: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'unsigned int'} [-Wsign-compare] 2730 | for(int n=0; n&, const std::vector&) const': zindo/ZindoS.cpp:3050:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'unsigned int'} [-Wsign-compare] 3050 | for(int i=0; imolecule->GetDistanceAtoms(atomA, atomB); | ^~~ +mndo/Mndo.cpp: In member function 'void MolDS_mndo::Mndo::CalcOrbitalElectronPopulation1stDerivatives(double****) const': +mndo/Mndo.cpp:2022:36: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'unsigned int'} [-Wsign-compare] + 2022 | for(int k=0; k&, const std::vector&) const': zindo/ZindoS.cpp:3296:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'unsigned int'} [-Wsign-compare] 3296 | for(int i=0; i&, 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){ + | ^~ 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){ | ^~ +mndo/Mndo.cpp: In member function 'void MolDS_mndo::Mndo::CalcStaticFirstOrderFock(double*, const std::vector&, const std::vector&, int, MolDS_base::CartesianType) const': +mndo/Mndo.cpp:2192:27: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'unsigned int'} [-Wsign-compare] + 2192 | for(int i=0; i::size_type' {aka 'unsigned int'} [-Wsign-compare] + 2194 | if(i&, const std::vector&) const': zindo/ZindoS.cpp:3403:34: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 3403 | catch(MolDSException ex){ | ^~ +mndo/Mndo.cpp:2280:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] + 2280 | catch(MolDSException ex){ + | ^~ +mndo/Mndo.cpp: In member function 'void MolDS_mndo::Mndo::CalcMatrixCPHF(double**, const std::vector&, const std::vector&) const': +mndo/Mndo.cpp:2393:17: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'unsigned int'} [-Wsign-compare] + 2393 | if(i::size_type' {aka 'unsigned int'} [-Wsign-compare] + 2407 | for(int i=0; i::size_type' {aka 'unsigned int'} [-Wsign-compare] + 2410 | for(int j=0; j::size_type' {aka 'unsigned int'} [-Wsign-compare] + 2422 | for(int j=0; j&)': zindo/ZindoS.cpp:3753:33: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'unsigned int'} [-Wsign-compare] 3753 | for(int n=0; n&)': +mndo/Mndo.cpp:2757:33: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'unsigned int'} [-Wsign-compare] + 2757 | for(int n=0; n::size_type' {aka 'unsigned int'} [-Wsign-compare] + 2770 | for(int n=0; nGetHeadRank(); + | ^~~~~~~~~~~ +mndo/Mndo.cpp: In member function 'void MolDS_mndo::Mndo::CalcTwoElecsAtomEpcCores(double******, const MolDS_base::Molecule&) const': +mndo/Mndo.cpp:3742:34: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] + 3742 | catch(MolDSException ex){ + | ^~ +mndo/Mndo.cpp:3693:8: warning: unused variable 'mpiHeadRank' [-Wunused-variable] + 3693 | int mpiHeadRank = MolDS_mpi::MpiProcess::GetInstance()->GetHeadRank(); + | ^~~~~~~~~~~ +mndo/Mndo.cpp: In member function 'void MolDS_mndo::Mndo::RotateDiatomicTwoElecsTwoCores1stDerivativesToSpaceFrame(double*****, const double* const* const* const*, const double* const*, const double* const* const*) const': +mndo/Mndo.cpp:4284:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] + 4284 | catch(MolDSException ex){ + | ^~ +mndo/Mndo.cpp: In member function 'void MolDS_mndo::Mndo::RotateDiatomicTwoElecsTwoCores2ndDerivativesToSpaceFrame(double******, const double* const* const* const*, const double* const* const* const* const*, const double* const*, const double* const* const*, const double* const* const* const*) const': +mndo/Mndo.cpp:4538:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] + 4538 | catch(MolDSException ex){ + | ^~ +cndo/Cndo2.cpp: In member function 'virtual void MolDS_cndo::Cndo2::CalcOverlapAOsWithAnotherConfiguration(double**, const MolDS_base::Molecule&) const': +cndo/Cndo2.cpp:3841:15: warning: unused variable 'isSymmetricOverlapAOs' [-Wunused-variable] + 3841 | bool isSymmetricOverlapAOs = false; + | ^~~~~~~~~~~~~~~~~~~~~ +cndo/Cndo2.cpp:3858:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] + 3858 | catch(MolDSException ex){ + | ^~ +cndo/Cndo2.cpp: In member function 'virtual void MolDS_cndo::Cndo2::CalcOverlapMOsWithAnotherElectronicStructure(double**, const double* const*, const MolDS_base::ElectronicStructure&) const': +cndo/Cndo2.cpp:3905:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] + 3905 | catch(MolDSException ex){ + | ^~ +cndo/Cndo2.cpp:3877:31: warning: unused variable 'rhsElectronicStructure' [-Wunused-variable] + 3877 | const ElectronicStructure* rhsElectronicStructure = this; + | ^~~~~~~~~~~~~~~~~~~~~~ +cndo/Cndo2.cpp: In member function 'void MolDS_cndo::Cndo2::CalcOverlapAOs(double**, const MolDS_base::Molecule&) const': +cndo/Cndo2.cpp:3995:34: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] + 3995 | catch(MolDSException ex){ + | ^~ +cndo/Cndo2.cpp: In member function 'void MolDS_cndo::Cndo2::CalcOverlapAOsByGTOExpansion(double**, const MolDS_base::Molecule&, MolDS_base::STOnGType) const': +cndo/Cndo2.cpp:4389:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] + 4389 | catch(MolDSException ex){ + | ^~ +In file included from zindo/ZindoS.cpp:36: +zindo/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Free(T*****, size_t, size_t, size_t, size_t) const [with T = double; size_t = 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 = 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 = 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 = 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 = int]': +zindo/ZindoS.cpp:1267:52: required from here + 1267 | MolDS_mpi::MpiProcess::GetInstance()->Recv(source, tag, &this->electronicTransitionDipoleMoments[k][0][0], numTransported); + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +zindo/../mpi/MpiProcess.h:54:31: warning: comparison of integer expressions of different signedness: 'MolDS_mpi::molds_mpi_int' {aka 'int'} and 'std::vector::size_type' {aka '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 'int'} and 'std::vector::size_type' {aka '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 'int'} and 'std::vector::size_type' {aka '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 = 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 cndo/Cndo2.cpp:36: +cndo/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T***, size_t, size_t) const [with T = double; size_t = unsigned int]': +cndo/Cndo2.cpp:287:48: required from here + 287 | MallocerFreer::GetInstance()->Malloc(&this->fockMatrix, + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~ + 288 | this->molecule->GetTotalNumberAOs(), + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 289 | this->molecule->GetTotalNumberAOs()); + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +cndo/../base/MallocerFreer.h:77:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] + 77 | catch(MolDSException ex){ + | ^~ +cndo/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T****, size_t, size_t, size_t) const [with T = double; size_t = unsigned int]': +cndo/Cndo2.cpp:300:48: required from here + 300 | MallocerFreer::GetInstance()->Malloc(&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/../mpi/MpiProcess.h: In instantiation of 'void MolDS_mpi::MpiProcess::AllReduce(const T*, MolDS_mpi::molds_mpi_int, T*, Op) [with T = double; Op = std::plus; MolDS_mpi::molds_mpi_int = int]': +zindo/../mpi/MpiProcess.h:105:25: required from 'void MolDS_mpi::MpiProcess::AllReduce(T*, MolDS_mpi::molds_mpi_int, Op) [with T = double; Op = std::plus; MolDS_mpi::molds_mpi_int = int]' + 105 | this->AllReduce(values, num, tmpValues, op); + | ~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~ +zindo/ZindoS.cpp:3843:51: required from here + 3843 | MolDS_mpi::MpiProcess::GetInstance()->AllReduce(&this->matrixForce[0][0][0], numTransported, std::plus()); + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +zindo/../mpi/MpiProcess.h:92:31: warning: comparison of integer expressions of different signedness: 'MolDS_mpi::molds_mpi_int' {aka 'int'} and 'std::vector::size_type' {aka 'unsigned int'} [-Wsign-compare] + 92 | for(molds_mpi_int i=0; i, &asyncCommunicator) ); + | ~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +cndo/../mpi/AsyncCommunicator.h:62:43: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] + 62 | catch(MolDS_base::MolDSException ex){ + | ^~ +cndo/../mpi/AsyncCommunicator.h:32:11: warning: unused variable 'mpiRank' [-Wunused-variable] + 32 | int mpiRank = MolDS_mpi::MpiProcess::GetInstance()->GetRank(); + | ^~~~~~~ +In file included from cndo/Cndo2.cpp:39: +cndo/../mpi/MpiProcess.h: In instantiation of 'void MolDS_mpi::MpiProcess::Broadcast(T*, MolDS_mpi::molds_mpi_int, int) [with T = double; MolDS_mpi::molds_mpi_int = int]': +cndo/Cndo2.cpp:1522:51: required from here + 1522 | MolDS_mpi::MpiProcess::GetInstance()->Broadcast(buff, num, mpiHeadRank); + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~ +cndo/../mpi/MpiProcess.h:69:31: warning: comparison of integer expressions of different signedness: 'MolDS_mpi::molds_mpi_int' {aka 'int'} and 'std::vector::size_type' {aka 'unsigned int'} [-Wsign-compare] + 69 | for(molds_mpi_int i=0; irequiresVdWSCF = requires;} + | ^~~~~~~~ In file included from mndo/Mndo.cpp:34: mndo/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Free(T*****, size_t, size_t, size_t, size_t) const [with T = double; size_t = unsigned int]': mndo/Mndo.cpp:95:46: required from here @@ -1779,189 +2060,6 @@ mndo/../mpi/AsyncCommunicator.h:32:11: warning: unused variable 'mpiRank' [-Wunused-variable] 32 | int mpiRank = MolDS_mpi::MpiProcess::GetInstance()->GetRank(); | ^~~~~~~ -In file included from zindo/ZindoS.cpp:36: -zindo/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Free(T*****, size_t, size_t, size_t, size_t) const [with T = double; size_t = unsigned int]': -zindo/ZindoS.cpp:93:49: required from here - 93 | MallocerFreer::GetInstance()->Free(&this->nishimotoMatagaMatrix, - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 94 | this->molecule->GetNumberAtoms(), - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 95 | OrbitalType_end, - | ~~~~~~~~~~~~~~~~ - 96 | this->molecule->GetNumberAtoms(), - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 97 | OrbitalType_end); - | ~~~~~~~~~~~~~~~~ -zindo/../base/MallocerFreer.h:183:10: warning: unused variable 'p1d' [-Wunused-variable] - 183 | T *p1d=NULL, **p2d=NULL, ***p3d=NULL,****p4d=NULL; - | ^~~ -zindo/../base/MallocerFreer.h:183:22: warning: unused variable 'p2d' [-Wunused-variable] - 183 | T *p1d=NULL, **p2d=NULL, ***p3d=NULL,****p4d=NULL; - | ^~~ -zindo/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T*****, size_t, size_t, size_t, size_t) const [with T = double; size_t = unsigned int]': -zindo/ZindoS.cpp:139:51: required from here - 139 | MallocerFreer::GetInstance()->Malloc(&this->nishimotoMatagaMatrix, - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 140 | this->molecule->GetNumberAtoms(), - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 141 | OrbitalType_end, - | ~~~~~~~~~~~~~~~~ - 142 | this->molecule->GetNumberAtoms(), - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 143 | OrbitalType_end); - | ~~~~~~~~~~~~~~~~ -zindo/../base/MallocerFreer.h:168:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] - 168 | catch(MolDSException ex){ - | ^~ -zindo/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T***, size_t, size_t) const [with T = double; size_t = unsigned int]': -zindo/ZindoS.cpp:837:51: required from here - 837 | MallocerFreer::GetInstance()->Malloc(&tmpMatrix1, numberOcc, numberOcc); - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -zindo/../base/MallocerFreer.h:77:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] - 77 | catch(MolDSException ex){ - | ^~ -zindo/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T****, size_t, size_t, size_t) const [with T = double; size_t = unsigned int]': -zindo/ZindoS.cpp:1104:51: required from here - 1104 | MallocerFreer::GetInstance()->Malloc(&dipoleMOs, CartesianType_end, totalNumberAOs, totalNumberAOs); - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -zindo/../base/MallocerFreer.h:122:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] - 122 | catch(MolDSException ex){ - | ^~ -In file included from zindo/ZindoS.cpp:39: -zindo/../mpi/MpiProcess.h: In instantiation of 'void MolDS_mpi::MpiProcess::Recv(int, int, T*, MolDS_mpi::molds_mpi_int) [with T = double; MolDS_mpi::molds_mpi_int = int]': -zindo/ZindoS.cpp:1267:52: required from here - 1267 | MolDS_mpi::MpiProcess::GetInstance()->Recv(source, tag, &this->electronicTransitionDipoleMoments[k][0][0], numTransported); - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -zindo/../mpi/MpiProcess.h:54:31: warning: comparison of integer expressions of different signedness: 'MolDS_mpi::molds_mpi_int' {aka 'int'} and 'std::vector::size_type' {aka '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 'int'} and 'std::vector::size_type' {aka '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 'int'} and 'std::vector::size_type' {aka '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 = 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){ - | ^~ -cndo/Cndo2.cpp: In member function 'virtual void MolDS_cndo::Cndo2::CalcOverlapAOsWithAnotherConfiguration(double**, const MolDS_base::Molecule&) const': -cndo/Cndo2.cpp:3841:15: warning: unused variable 'isSymmetricOverlapAOs' [-Wunused-variable] - 3841 | bool isSymmetricOverlapAOs = false; - | ^~~~~~~~~~~~~~~~~~~~~ -cndo/Cndo2.cpp:3858:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] - 3858 | catch(MolDSException ex){ - | ^~ -cndo/Cndo2.cpp: In member function 'virtual void MolDS_cndo::Cndo2::CalcOverlapMOsWithAnotherElectronicStructure(double**, const double* const*, const MolDS_base::ElectronicStructure&) const': -cndo/Cndo2.cpp:3905:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] - 3905 | catch(MolDSException ex){ - | ^~ -cndo/Cndo2.cpp:3877:31: warning: unused variable 'rhsElectronicStructure' [-Wunused-variable] - 3877 | const ElectronicStructure* rhsElectronicStructure = this; - | ^~~~~~~~~~~~~~~~~~~~~~ -cndo/Cndo2.cpp: In member function 'void MolDS_cndo::Cndo2::CalcOverlapAOs(double**, const MolDS_base::Molecule&) const': -cndo/Cndo2.cpp:3995:34: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] - 3995 | catch(MolDSException ex){ - | ^~ -cndo/Cndo2.cpp: In member function 'void MolDS_cndo::Cndo2::CalcOverlapAOsByGTOExpansion(double**, const MolDS_base::Molecule&, MolDS_base::STOnGType) const': -cndo/Cndo2.cpp:4389:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] - 4389 | catch(MolDSException ex){ - | ^~ -mndo/../mpi/MpiProcess.h: In instantiation of 'void MolDS_mpi::MpiProcess::AllReduce(const T*, MolDS_mpi::molds_mpi_int, T*, Op) [with T = double; Op = std::plus; MolDS_mpi::molds_mpi_int = int]': -mndo/../mpi/MpiProcess.h:105:25: required from 'void MolDS_mpi::MpiProcess::AllReduce(T*, MolDS_mpi::molds_mpi_int, Op) [with T = double; Op = std::plus; MolDS_mpi::molds_mpi_int = int]' - 105 | this->AllReduce(values, num, tmpValues, op); - | ~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~ -mndo/Mndo.cpp:2852:51: required from here - 2852 | MolDS_mpi::MpiProcess::GetInstance()->AllReduce(&this->matrixForce[0][0][0], numTransported, std::plus()); - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -mndo/../mpi/MpiProcess.h:92:31: warning: comparison of integer expressions of different signedness: 'MolDS_mpi::molds_mpi_int' {aka 'int'} and 'std::vector::size_type' {aka 'unsigned int'} [-Wsign-compare] - 92 | for(molds_mpi_int i=0; i; MolDS_mpi::molds_mpi_int = int]': -zindo/../mpi/MpiProcess.h:105:25: required from 'void MolDS_mpi::MpiProcess::AllReduce(T*, MolDS_mpi::molds_mpi_int, Op) [with T = double; Op = std::plus; MolDS_mpi::molds_mpi_int = int]' - 105 | this->AllReduce(values, num, tmpValues, op); - | ~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~ -zindo/ZindoS.cpp:3843:51: required from here - 3843 | MolDS_mpi::MpiProcess::GetInstance()->AllReduce(&this->matrixForce[0][0][0], numTransported, std::plus()); - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -zindo/../mpi/MpiProcess.h:92:31: warning: comparison of integer expressions of different signedness: 'MolDS_mpi::molds_mpi_int' {aka 'int'} and 'std::vector::size_type' {aka 'unsigned int'} [-Wsign-compare] - 92 | for(molds_mpi_int i=0; irequiresVdWSCF = requires;} - | ^~~~~~~~ -In file included from 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 cndo/Cndo2.cpp:36: -cndo/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T***, size_t, size_t) const [with T = double; size_t = unsigned int]': -cndo/Cndo2.cpp:287:48: required from here - 287 | MallocerFreer::GetInstance()->Malloc(&this->fockMatrix, - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~ - 288 | this->molecule->GetTotalNumberAOs(), - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 289 | this->molecule->GetTotalNumberAOs()); - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -cndo/../base/MallocerFreer.h:77:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] - 77 | catch(MolDSException ex){ - | ^~ -cndo/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T****, size_t, size_t, size_t) const [with T = double; size_t = unsigned int]': -cndo/Cndo2.cpp:300:48: required from here - 300 | MallocerFreer::GetInstance()->Malloc(&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 = int]': -cndo/Cndo2.cpp:1522:51: required from here - 1522 | MolDS_mpi::MpiProcess::GetInstance()->Broadcast(buff, num, mpiHeadRank); - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~ -cndo/../mpi/MpiProcess.h:69:31: warning: comparison of integer expressions of different signedness: 'MolDS_mpi::molds_mpi_int' {aka 'int'} and 'std::vector::size_type' {aka 'unsigned int'} [-Wsign-compare] - 69 | for(molds_mpi_int i=0; iSend(mInfo.dest, @@ -1994,53 +2092,39 @@ cndo/../mpi/MpiProcess.h:54:31: warning: comparison of integer expressions of different signedness: 'MolDS_mpi::molds_mpi_int' {aka 'int'} and 'std::vector::size_type' {aka 'unsigned int'} [-Wsign-compare] 54 | for(molds_mpi_int i=0; irequiresVdWSCF = requires;} - | ^~~~~~~~ -In file included from md/MD.cpp:38: -md/../base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] - 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;} - | ^~~~~~~~ -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;} - | ^~~~~~~~ -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/NASCO.o nasco/NASCO.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -Wformat -Werror=format-security -fopenmp -c -mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Optimizer.o optimization/Optimizer.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -Wformat -Werror=format-security -fopenmp -c -In file included from rpmd/RPMD.cpp:38: -rpmd/../base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] - 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;} - | ^~~~~~~~ -mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/ConjugateGradient.o optimization/ConjugateGradient.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -Wformat -Werror=format-security -fopenmp -c -md/MD.cpp: In member function 'void MolDS_md::MD::DoMD()': -md/MD.cpp:81:11: warning: unused variable 'time' [-Wunused-variable] - 81 | double time = 0.0; - | ^~~~ -md/MD.cpp: In member function 'void MolDS_md::MD::CheckEnableTheoryType(MolDS_base::TheoryType)': -md/MD.cpp:244:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'unsigned int'} [-Wsign-compare] - 244 | for(int i=0; ienableTheoryTypes.size();i++){ +mndo/../mpi/MpiProcess.h: In instantiation of 'void MolDS_mpi::MpiProcess::AllReduce(const T*, MolDS_mpi::molds_mpi_int, T*, Op) [with T = double; Op = std::plus; MolDS_mpi::molds_mpi_int = int]': +mndo/../mpi/MpiProcess.h:105:25: required from 'void MolDS_mpi::MpiProcess::AllReduce(T*, MolDS_mpi::molds_mpi_int, Op) [with T = double; Op = std::plus; MolDS_mpi::molds_mpi_int = int]' + 105 | this->AllReduce(values, num, tmpValues, op); + | ~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~ +mndo/Mndo.cpp:2852:51: required from here + 2852 | MolDS_mpi::MpiProcess::GetInstance()->AllReduce(&this->matrixForce[0][0][0], numTransported, std::plus()); + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +mndo/../mpi/MpiProcess.h:92:31: warning: comparison of integer expressions of different signedness: 'MolDS_mpi::molds_mpi_int' {aka 'int'} and 'std::vector::size_type' {aka 'unsigned int'} [-Wsign-compare] + 92 | for(molds_mpi_int i=0; i::size_type' {aka 'unsigned int'} [-Wsign-compare] + 118 | for(int i=0; ienableTheoryTypes.size();i++){ | ~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/SteepestDescent.o optimization/SteepestDescent.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -Wformat -Werror=format-security -fopenmp -c -In file included from optimization/Optimizer.cpp:39: -optimization/../base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] - 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;} - | ^~~~~~~~ -In file included from nasco/NASCO.cpp:38: -nasco/../base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] - 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;} - | ^~~~~~~~ -In file included from optimization/ConjugateGradient.cpp:38: -optimization/../base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] - 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;} - | ^~~~~~~~ +optimization/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/ConjugateGradient.cpp:34: +optimization/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T***, size_t, size_t) const [with T = double; size_t = unsigned int]': +optimization/ConjugateGradient.cpp:91:51: required from here + 91 | MallocerFreer::GetInstance()->Malloc(&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){ + | ^~ +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; + | ^~~~~~~~~~~~~~~~~~~~ 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(); @@ -2048,6 +2132,14 @@ rpmd/RPMD.cpp:171:8: warning: unused variable 'numAtom' [-Wunused-variable] 171 | int numAtom = refferenceMolecule.GetNumberAtoms(); | ^~~~~~~ +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){ + | ^~ 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 'unsigned int'} [-Wsign-compare] 347 | for(int i=0; ienableGroundStateTheoryTypes.size();i++){ @@ -2055,14 +2147,18 @@ rpmd/RPMD.cpp:355:21: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'unsigned int'} [-Wsign-compare] 355 | for(int i=0; ienableExcitedStateTheoryTypes.size();i++){ | ~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -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;} - | ^~~~~~~~ -optimization/Optimizer.cpp: In member function 'void MolDS_optimization::Optimizer::CheckEnableTheoryType(MolDS_base::TheoryType) const': -optimization/Optimizer.cpp:118:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'unsigned int'} [-Wsign-compare] - 118 | for(int i=0; ienableTheoryTypes.size();i++){ - | ~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +optimization/BFGS.cpp: In member function 'void MolDS_optimization::BFGS::ShiftHessianRedundantMode(double**, const MolDS_base::Molecule&) const': +optimization/BFGS.cpp:476:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] + 476 | catch(MolDSException ex) + | ^~ +In file included from optimization/BFGS.cpp:37: +optimization/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T***, size_t, size_t) const [with T = double; size_t = unsigned int]': +optimization/BFGS.cpp:130:43: required from here + 130 | MallocerFreer::GetInstance()->Malloc(&matrixHessian, dimension, dimension); + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +optimization/../base/MallocerFreer.h:77:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] + 77 | catch(MolDSException ex){ + | ^~ 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){ @@ -2070,14 +2166,47 @@ nasco/NASCO.cpp:93:11: warning: unused variable 'time' [-Wunused-variable] 93 | double time = 0.0; | ^~~~ +optimization/GEDIIS.cpp: In member function 'virtual void MolDS_optimization::GEDIIS::SearchMinimum(boost::shared_ptr, MolDS_base::Molecule&, double*, bool*) const': +optimization/GEDIIS.cpp:153:31: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] + 153 | catch(MolDSException ex){ + | ^~ 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 'unsigned int'} [-Wsign-compare] 315 | for(int i=0; ienableTheoryTypes.size();i++){ | ~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -optimization/ConjugateGradient.cpp: In member function 'virtual void MolDS_optimization::ConjugateGradient::SearchMinimum(boost::shared_ptr, MolDS_base::Molecule&, double*, bool*) const': -optimization/ConjugateGradient.cpp:122:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] - 122 | catch(MolDSException ex){ +optimization/GEDIIS.cpp:237:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] + 237 | catch(MolDSException ex){ | ^~ +optimization/GEDIIS.cpp:98:13: warning: unused variable 'vectorOldCoordinates' [-Wunused-variable] + 98 | double* vectorOldCoordinates = NULL; + | ^~~~~~~~~~~~~~~~~~~~ +optimization/GEDIIS.cpp: In member function 'void MolDS_optimization::GEDIIS::GEDIISHistory::AddEntry(double, const MolDS_base::Molecule&, const double* const*)': +optimization/GEDIIS.cpp:277:30: warning: comparison of integer expressions of different signedness: 'std::__cxx11::list::size_type' {aka 'unsigned int'} and 'const int' [-Wsign-compare] + 277 | if(this->entryList.size() > this->maxEntryCount){ + | ~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~ +In file included from optimization/GEDIIS.cpp:49: +optimization/GEDIIS.h: In constructor 'MolDS_optimization::GEDIIS::GEDIISHistory::Entry::Entry(double, const MolDS_base::Molecule&, const double* const*)': +optimization/GEDIIS.h:61:19: warning: 'MolDS_optimization::GEDIIS::GEDIISHistory::Entry::energy' will be initialized after [-Wreorder] + 61 | double energy; + | ^~~~~~ +optimization/GEDIIS.h:60:19: warning: 'int MolDS_optimization::GEDIIS::GEDIISHistory::Entry::numAtoms' [-Wreorder] + 60 | int numAtoms; + | ^~~~~~~~ +optimization/GEDIIS.cpp:287:1: warning: when initialized here [-Wreorder] + 287 | GEDIIS::GEDIISHistory::Entry::Entry(double energy, + | ^~~~~~ +optimization/GEDIIS.cpp: In member function 'void MolDS_optimization::GEDIIS::GEDIISHistory::SolveGEDIISEquation(double*, double**, double**)': +optimization/GEDIIS.cpp:367:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] + 367 | catch(MolDSException ex){ + | ^~ +In file included from optimization/GEDIIS.cpp:36: +optimization/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T***, size_t, size_t) const [with T = double; size_t = unsigned int]': +optimization/GEDIIS.cpp:109:43: required from here + 109 | MallocerFreer::GetInstance()->Malloc(&matrixHessian, dimension, dimension); + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +optimization/../base/MallocerFreer.h:77:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] + 77 | catch(MolDSException ex){ + | ^~ In file included from nasco/NASCO.cpp:34: nasco/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T***, size_t, size_t) const [with T = double; size_t = unsigned int]': nasco/NASCO.cpp:340:48: required from here @@ -2086,25 +2215,46 @@ nasco/../base/MallocerFreer.h:77:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 77 | catch(MolDSException ex){ | ^~ -In file included from optimization/ConjugateGradient.cpp:34: -optimization/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T***, size_t, size_t) const [with T = double; size_t = unsigned int]': -optimization/ConjugateGradient.cpp:91:51: required from here - 91 | MallocerFreer::GetInstance()->Malloc(&oldMatrixForce, molecule.GetNumberAtoms(), CartesianType_end); - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -optimization/../base/MallocerFreer.h:77:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] - 77 | catch(MolDSException ex){ - | ^~ -mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/BFGS.o optimization/BFGS.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -Wformat -Werror=format-security -fopenmp -c -mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/GEDIIS.o optimization/GEDIIS.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -Wformat -Werror=format-security -fopenmp -c -mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/OptimizerFactory.o base/factories/OptimizerFactory.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -Wformat -Werror=format-security -fopenmp -c -In file included from optimization/BFGS.cpp:43: -optimization/../base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] - 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;} - | ^~~~~~~~ -In file included from optimization/GEDIIS.cpp:42: -optimization/../base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] - 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;} - | ^~~~~~~~ +base/MolDS.cpp: In member function 'void MolDS_base::MolDS::Run(int, char**)': +base/MolDS.cpp:73:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] + 73 | catch(MolDSException ex){ + | ^~ +base/MolDS.cpp: In member function 'void MolDS_base::MolDS::CalculateElectronicStructureOnce(MolDS_base::Molecule*, bool*) const': +base/MolDS.cpp:167:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] + 167 | catch(MolDSException ex){ + | ^~ +base/MolDS.cpp: In member function 'void MolDS_base::MolDS::DoMC(MolDS_base::Molecule*, bool*) const': +base/MolDS.cpp:179:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] + 179 | catch(MolDSException ex){ + | ^~ +base/MolDS.cpp: In member function 'void MolDS_base::MolDS::DoMD(MolDS_base::Molecule*, bool*) const': +base/MolDS.cpp:191:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] + 191 | catch(MolDSException ex){ + | ^~ +base/MolDS.cpp: In member function 'void MolDS_base::MolDS::DoRPMD(MolDS_base::Molecule*, bool*) const': +base/MolDS.cpp:202:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] + 202 | catch(MolDSException ex){ + | ^~ +base/MolDS.cpp: In member function 'void MolDS_base::MolDS::DoNASCO(MolDS_base::Molecule*, bool*) const': +base/MolDS.cpp:213:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] + 213 | catch(MolDSException ex){ + | ^~ +base/MolDS.cpp: In member function 'void MolDS_base::MolDS::OptimizeGeometry(MolDS_base::Molecule*, bool*) const': +base/MolDS.cpp:224:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] + 224 | catch(MolDSException ex){ + | ^~ +base/MolDS.cpp: In member function 'void MolDS_base::MolDS::DiagonalizePrincipalAxes(MolDS_base::Molecule*, bool*) const': +base/MolDS.cpp:234:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] + 234 | catch(MolDSException ex){ + | ^~ +base/MolDS.cpp: In member function 'void MolDS_base::MolDS::TranslateMolecule(MolDS_base::Molecule*, bool*) const': +base/MolDS.cpp:244:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] + 244 | catch(MolDSException ex){ + | ^~ +base/MolDS.cpp: In member function 'void MolDS_base::MolDS::RotateMolecule(MolDS_base::Molecule*, bool*) const': +base/MolDS.cpp:254:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] + 254 | catch(MolDSException ex){ + | ^~ 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] @@ -2262,120 +2412,6 @@ cndo/Cndo2.cpp:2148:19: note: 'pOrbital' was declared here 2148 | OrbitalType pOrbital; | ^~~~~~~~ -mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/MolDS.o base/MolDS.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -Wformat -Werror=format-security -fopenmp -c -mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Main.o Main.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -Wformat -Werror=format-security -fopenmp -c -In file included from base/factories/OptimizerFactory.cpp:36: -base/factories/../Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] - 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;} - | ^~~~~~~~ -optimization/BFGS.cpp: In member function 'virtual void MolDS_optimization::BFGS::SearchMinimum(boost::shared_ptr, MolDS_base::Molecule&, double*, bool*) const': -optimization/BFGS.cpp:215:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] - 215 | catch(MolDSException ex){ - | ^~ -optimization/BFGS.cpp:123:13: warning: unused variable 'vectorOldCoordinates' [-Wunused-variable] - 123 | double* vectorOldCoordinates = NULL; - | ^~~~~~~~~~~~~~~~~~~~ -optimization/BFGS.cpp: In member function 'void MolDS_optimization::BFGS::CalcRFOStep(double*, const double* const*, const double*, double, int) const': -optimization/BFGS.cpp:302:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] - 302 | catch(MolDSException ex){ - | ^~ -optimization/BFGS.cpp: In member function 'void MolDS_optimization::BFGS::UpdateHessian(double**, int, const double*, const double*, const double*) const': -optimization/BFGS.cpp:344:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] - 344 | catch(MolDSException ex){ - | ^~ -optimization/BFGS.cpp: In member function 'void MolDS_optimization::BFGS::ShiftHessianRedundantMode(double**, const MolDS_base::Molecule&) const': -optimization/BFGS.cpp:476:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] - 476 | catch(MolDSException ex) - | ^~ -In file included from optimization/BFGS.cpp:37: -optimization/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T***, size_t, size_t) const [with T = double; size_t = unsigned int]': -optimization/BFGS.cpp:130:43: required from here - 130 | MallocerFreer::GetInstance()->Malloc(&matrixHessian, dimension, dimension); - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -optimization/../base/MallocerFreer.h:77:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] - 77 | catch(MolDSException ex){ - | ^~ -optimization/GEDIIS.cpp: In member function 'virtual void MolDS_optimization::GEDIIS::SearchMinimum(boost::shared_ptr, MolDS_base::Molecule&, double*, bool*) const': -optimization/GEDIIS.cpp:153:31: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] - 153 | catch(MolDSException ex){ - | ^~ -optimization/GEDIIS.cpp:237:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] - 237 | catch(MolDSException ex){ - | ^~ -optimization/GEDIIS.cpp:98:13: warning: unused variable 'vectorOldCoordinates' [-Wunused-variable] - 98 | double* vectorOldCoordinates = NULL; - | ^~~~~~~~~~~~~~~~~~~~ -optimization/GEDIIS.cpp: In member function 'void MolDS_optimization::GEDIIS::GEDIISHistory::AddEntry(double, const MolDS_base::Molecule&, const double* const*)': -optimization/GEDIIS.cpp:277:30: warning: comparison of integer expressions of different signedness: 'std::__cxx11::list::size_type' {aka 'unsigned int'} and 'const int' [-Wsign-compare] - 277 | if(this->entryList.size() > this->maxEntryCount){ - | ~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~ -In file included from optimization/GEDIIS.cpp:49: -optimization/GEDIIS.h: In constructor 'MolDS_optimization::GEDIIS::GEDIISHistory::Entry::Entry(double, const MolDS_base::Molecule&, const double* const*)': -optimization/GEDIIS.h:61:19: warning: 'MolDS_optimization::GEDIIS::GEDIISHistory::Entry::energy' will be initialized after [-Wreorder] - 61 | double energy; - | ^~~~~~ -optimization/GEDIIS.h:60:19: warning: 'int MolDS_optimization::GEDIIS::GEDIISHistory::Entry::numAtoms' [-Wreorder] - 60 | int numAtoms; - | ^~~~~~~~ -optimization/GEDIIS.cpp:287:1: warning: when initialized here [-Wreorder] - 287 | GEDIIS::GEDIISHistory::Entry::Entry(double energy, - | ^~~~~~ -optimization/GEDIIS.cpp: In member function 'void MolDS_optimization::GEDIIS::GEDIISHistory::SolveGEDIISEquation(double*, double**, double**)': -optimization/GEDIIS.cpp:367:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] - 367 | catch(MolDSException ex){ - | ^~ -In file included from 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/GEDIIS.cpp:36: -optimization/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T***, size_t, size_t) const [with T = double; size_t = unsigned int]': -optimization/GEDIIS.cpp:109:43: required from here - 109 | MallocerFreer::GetInstance()->Malloc(&matrixHessian, dimension, dimension); - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -optimization/../base/MallocerFreer.h:77:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] - 77 | catch(MolDSException ex){ - | ^~ -base/MolDS.cpp: In member function 'void MolDS_base::MolDS::Run(int, char**)': -base/MolDS.cpp:73:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] - 73 | catch(MolDSException ex){ - | ^~ -base/MolDS.cpp: In member function 'void MolDS_base::MolDS::CalculateElectronicStructureOnce(MolDS_base::Molecule*, bool*) const': -base/MolDS.cpp:167:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] - 167 | catch(MolDSException ex){ - | ^~ -base/MolDS.cpp: In member function 'void MolDS_base::MolDS::DoMC(MolDS_base::Molecule*, bool*) const': -base/MolDS.cpp:179:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] - 179 | catch(MolDSException ex){ - | ^~ -base/MolDS.cpp: In member function 'void MolDS_base::MolDS::DoMD(MolDS_base::Molecule*, bool*) const': -base/MolDS.cpp:191:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] - 191 | catch(MolDSException ex){ - | ^~ -base/MolDS.cpp: In member function 'void MolDS_base::MolDS::DoRPMD(MolDS_base::Molecule*, bool*) const': -base/MolDS.cpp:202:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] - 202 | catch(MolDSException ex){ - | ^~ -base/MolDS.cpp: In member function 'void MolDS_base::MolDS::DoNASCO(MolDS_base::Molecule*, bool*) const': -base/MolDS.cpp:213:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] - 213 | catch(MolDSException ex){ - | ^~ -base/MolDS.cpp: In member function 'void MolDS_base::MolDS::OptimizeGeometry(MolDS_base::Molecule*, bool*) const': -base/MolDS.cpp:224:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] - 224 | catch(MolDSException ex){ - | ^~ -base/MolDS.cpp: In member function 'void MolDS_base::MolDS::DiagonalizePrincipalAxes(MolDS_base::Molecule*, bool*) const': -base/MolDS.cpp:234:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] - 234 | catch(MolDSException ex){ - | ^~ -base/MolDS.cpp: In member function 'void MolDS_base::MolDS::TranslateMolecule(MolDS_base::Molecule*, bool*) const': -base/MolDS.cpp:244:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] - 244 | catch(MolDSException ex){ - | ^~ -base/MolDS.cpp: In member function 'void MolDS_base::MolDS::RotateMolecule(MolDS_base::Molecule*, bool*) const': -base/MolDS.cpp:254:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] - 254 | catch(MolDSException ex){ - | ^~ mpicxx -o molds -Wl,-z,relro -Wl,-z,now -Wl,-rpath=/usr//lib/ -Wl,-rpath=/usr/lib/openblas-base obj/Enums.o obj/PrintController.o obj/MolDSException.o obj/MallocerFreer.o obj/MpiProcess.o obj/AsyncCommunicator.o obj/Blas.o obj/Lapack.o obj/Utilities.o obj/MathUtilities.o obj/EularAngle.o obj/Parameters.o obj/Atom.o obj/Hatom.o obj/Liatom.o obj/Catom.o obj/Natom.o obj/Oatom.o obj/Satom.o obj/EnvironmentalPointCharge.o obj/AtomFactory.o obj/Molecule.o obj/InputParser.o obj/GTOExpansionSTO.o obj/RealSphericalHarmonicsIndex.o obj/MOLogger.o obj/DensityLogger.o obj/HoleDensityLogger.o obj/ParticleDensityLogger.o obj/Cndo2.o obj/Indo.o obj/ZindoS.o obj/Mndo.o obj/Am1.o obj/Am1D.o obj/Pm3.o obj/Pm3D.o obj/Pm3Pddg.o obj/ElectronicStructureFactory.o obj/MD.o obj/MC.o obj/RPMD.o obj/NASCO.o obj/Optimizer.o obj/ConjugateGradient.o obj/SteepestDescent.o obj/BFGS.o obj/GEDIIS.o obj/OptimizerFactory.o obj/MolDS.o obj/Main.o -L/usr//lib/ -L/usr/lib/openblas-base -lpthread -lgomp -llapacke -lboost_serialization -lboost_mpi -lboost_thread -lboost_system -lopenblas make[2]: Leaving directory '/build/reproducible-path/molds-0.3.1/src' make[1]: Leaving directory '/build/reproducible-path/molds-0.3.1' @@ -3071,7 +3107,7 @@ < Error: 2.730806e-09 7.430960e-08 > Error: 2.730809e-09 7.430970e-08 < Error: 4.810836e-09 1.309106e-07 -> Error: 4.810822e-09 1.309102e-07 +> Error: 4.810829e-09 1.309104e-07 < Error: 7.500400e-09 2.040979e-07 > Error: 7.500365e-09 2.040969e-07 @@ -3089,7 +3125,7 @@ < Error: 2.730806e-09 7.430960e-08 > Error: 2.730809e-09 7.430970e-08 < Error: 4.810836e-09 1.309106e-07 -> Error: 4.810822e-09 1.309102e-07 +> Error: 4.810829e-09 1.309104e-07 < Error: 7.500400e-09 2.040979e-07 > Error: 7.500365e-09 2.040969e-07 @@ -3107,7 +3143,7 @@ < Error: 2.730806e-09 7.430960e-08 > Error: 2.730809e-09 7.430970e-08 < Error: 4.810836e-09 1.309106e-07 -> Error: 4.810822e-09 1.309102e-07 +> Error: 4.810833e-09 1.309105e-07 < Error: 7.500400e-09 2.040979e-07 > Error: 7.500365e-09 2.040969e-07 @@ -3400,15 +3436,15 @@ command: ../src/molds < c2h6_am1_force.in > temp.dat command: diff c2h6_am1_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Error: 3.502461e-10 9.530756e-09 -> Error: 3.533689e-10 9.615734e-09 +> Error: 3.533760e-10 9.615927e-09 < Error: 1.411196e-09 3.840092e-08 > Error: 1.407654e-09 3.830453e-08 < Error: 3.134435e-09 8.529300e-08 -> Error: 3.134044e-09 8.528236e-08 +> Error: 3.134037e-09 8.528217e-08 < Error: 5.520974e-09 1.502345e-07 > Error: 5.521091e-09 1.502377e-07 < Error: 8.608080e-09 2.342396e-07 -> Error: 8.609945e-09 2.342904e-07 +> Error: 8.609938e-09 2.342902e-07 @@ -3418,15 +3454,15 @@ command: ../src/molds < c2h6_am1_force.in > temp.dat command: diff c2h6_am1_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Error: 3.502461e-10 9.530756e-09 -> Error: 3.533689e-10 9.615734e-09 +> Error: 3.533760e-10 9.615927e-09 < Error: 1.411196e-09 3.840092e-08 > Error: 1.407654e-09 3.830453e-08 < Error: 3.134435e-09 8.529300e-08 -> Error: 3.134044e-09 8.528236e-08 +> Error: 3.134037e-09 8.528217e-08 < Error: 5.520974e-09 1.502345e-07 > Error: 5.521091e-09 1.502377e-07 < Error: 8.608080e-09 2.342396e-07 -> Error: 8.609945e-09 2.342904e-07 +> Error: 8.609938e-09 2.342902e-07 @@ -3436,15 +3472,15 @@ command: mpirun -np 2 ../src/molds c2h6_am1_force.in > temp.dat command: diff c2h6_am1_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Error: 3.502461e-10 9.530756e-09 -> Error: 3.533689e-10 9.615734e-09 +> Error: 3.533760e-10 9.615927e-09 < Error: 1.411196e-09 3.840092e-08 > Error: 1.407654e-09 3.830453e-08 < Error: 3.134435e-09 8.529300e-08 -> Error: 3.134044e-09 8.528236e-08 +> Error: 3.134037e-09 8.528217e-08 < Error: 5.520974e-09 1.502345e-07 > Error: 5.521091e-09 1.502377e-07 < Error: 8.608080e-09 2.342396e-07 -> Error: 8.609945e-09 2.342904e-07 +> Error: 8.609938e-09 2.342902e-07 @@ -3477,7 +3513,7 @@ < Transition dipole moment: 0 -> 10 2.335316e-04 -6.851517e-02 3.417653e-03 6.860075e-02 5.935782e-04 -1.741482e-01 8.686809e-03 1.743658e-01 > Transition dipole moment: 0 -> 10 2.335315e-04 -6.851517e-02 3.417653e-03 6.860075e-02 5.935781e-04 -1.741482e-01 8.686809e-03 1.743658e-01 < Error: 2.292038e-07 6.237002e-06 -> Error: 2.292049e-07 6.237034e-06 +> Error: 2.292049e-07 6.237033e-06 < Total dipole moment: 35 3.930855e-05 1.932643e-02 -1.337968e-02 2.350592e-02 9.991238e-05 4.912290e-02 -3.400776e-02 5.974610e-02 > Total dipole moment: 35 3.930854e-05 1.932643e-02 -1.337968e-02 2.350592e-02 9.991237e-05 4.912290e-02 -3.400776e-02 5.974610e-02 < Transition dipole moment: 0 -> 10 2.810612e-04 -6.824413e-02 3.367232e-03 6.832773e-02 7.143865e-04 -1.734593e-01 8.558652e-03 1.736718e-01 @@ -3511,7 +3547,7 @@ < Transition dipole moment: 0 -> 10 2.335316e-04 -6.851517e-02 3.417653e-03 6.860075e-02 5.935782e-04 -1.741482e-01 8.686809e-03 1.743658e-01 > Transition dipole moment: 0 -> 10 2.335315e-04 -6.851517e-02 3.417653e-03 6.860075e-02 5.935781e-04 -1.741482e-01 8.686809e-03 1.743658e-01 < Error: 2.292038e-07 6.237002e-06 -> Error: 2.292049e-07 6.237034e-06 +> Error: 2.292049e-07 6.237033e-06 < Total dipole moment: 35 3.930855e-05 1.932643e-02 -1.337968e-02 2.350592e-02 9.991238e-05 4.912290e-02 -3.400776e-02 5.974610e-02 > Total dipole moment: 35 3.930854e-05 1.932643e-02 -1.337968e-02 2.350592e-02 9.991237e-05 4.912290e-02 -3.400776e-02 5.974610e-02 < Transition dipole moment: 0 -> 10 2.810612e-04 -6.824413e-02 3.367232e-03 6.832773e-02 7.143865e-04 -1.734593e-01 8.558652e-03 1.736718e-01 @@ -3545,7 +3581,7 @@ < Transition dipole moment: 0 -> 10 2.335316e-04 -6.851517e-02 3.417653e-03 6.860075e-02 5.935782e-04 -1.741482e-01 8.686809e-03 1.743658e-01 > Transition dipole moment: 0 -> 10 2.335315e-04 -6.851517e-02 3.417653e-03 6.860075e-02 5.935781e-04 -1.741482e-01 8.686809e-03 1.743658e-01 < Error: 2.292038e-07 6.237002e-06 -> Error: 2.292049e-07 6.237034e-06 +> Error: 2.292049e-07 6.237033e-06 < Total dipole moment: 35 3.930855e-05 1.932643e-02 -1.337968e-02 2.350592e-02 9.991238e-05 4.912290e-02 -3.400776e-02 5.974610e-02 > Total dipole moment: 35 3.930854e-05 1.932643e-02 -1.337968e-02 2.350592e-02 9.991237e-05 4.912290e-02 -3.400776e-02 5.974610e-02 < Transition dipole moment: 0 -> 10 2.810612e-04 -6.824413e-02 3.367232e-03 6.832773e-02 7.143865e-04 -1.734593e-01 8.558652e-03 1.736718e-01 @@ -3813,11 +3849,11 @@ command: ../src/molds < c2h6_pm3_force.in > temp.dat command: diff c2h6_pm3_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Error: 2.012719e-10 5.476931e-09 -> Error: 2.011760e-10 5.474320e-09 +> Error: 2.011831e-10 5.474514e-09 < Error: 8.029879e-10 2.185059e-08 > Error: 8.029382e-10 2.184923e-08 < Error: 1.819158e-09 4.950221e-08 -> Error: 1.819002e-09 4.949796e-08 +> Error: 1.819009e-09 4.949815e-08 < Error: 3.230431e-09 8.790521e-08 > Error: 3.230371e-09 8.790356e-08 < Error: 5.011284e-09 1.363651e-07 @@ -3831,11 +3867,11 @@ command: ../src/molds < c2h6_pm3_force.in > temp.dat command: diff c2h6_pm3_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Error: 2.012719e-10 5.476931e-09 -> Error: 2.011760e-10 5.474320e-09 +> Error: 2.011831e-10 5.474514e-09 < Error: 8.029879e-10 2.185059e-08 > Error: 8.029382e-10 2.184923e-08 < Error: 1.819158e-09 4.950221e-08 -> Error: 1.819002e-09 4.949796e-08 +> Error: 1.819009e-09 4.949815e-08 < Error: 3.230431e-09 8.790521e-08 > Error: 3.230371e-09 8.790356e-08 < Error: 5.011284e-09 1.363651e-07 @@ -3849,11 +3885,11 @@ command: mpirun -np 2 ../src/molds c2h6_pm3_force.in > temp.dat command: diff c2h6_pm3_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Error: 2.012719e-10 5.476931e-09 -> Error: 2.011760e-10 5.474320e-09 +> Error: 2.011831e-10 5.474514e-09 < Error: 8.029879e-10 2.185059e-08 > Error: 8.029382e-10 2.184923e-08 < Error: 1.819158e-09 4.950221e-08 -> Error: 1.819002e-09 4.949796e-08 +> Error: 1.819009e-09 4.949815e-08 < Error: 3.230431e-09 8.790521e-08 > Error: 3.230371e-09 8.790356e-08 < Error: 5.011284e-09 1.363651e-07 @@ -4083,13 +4119,13 @@ < Error: 1.803375e-10 4.907273e-09 > Error: 1.803517e-10 4.907660e-09 < Error: 7.215366e-10 1.963417e-08 -> Error: 7.214549e-10 1.963194e-08 +> Error: 7.214620e-10 1.963214e-08 < Error: 1.636071e-09 4.452011e-08 -> Error: 1.636110e-09 4.452117e-08 +> Error: 1.636117e-09 4.452137e-08 < Error: 2.906285e-09 7.908467e-08 -> Error: 2.906328e-09 7.908583e-08 +> Error: 2.906335e-09 7.908603e-08 < Error: 4.507811e-09 1.226648e-07 -> Error: 4.507818e-09 1.226650e-07 +> Error: 4.507825e-09 1.226651e-07 @@ -4101,13 +4137,13 @@ < Error: 1.803375e-10 4.907273e-09 > Error: 1.803517e-10 4.907660e-09 < Error: 7.215366e-10 1.963417e-08 -> Error: 7.214549e-10 1.963194e-08 +> Error: 7.214620e-10 1.963214e-08 < Error: 1.636071e-09 4.452011e-08 -> Error: 1.636110e-09 4.452117e-08 +> Error: 1.636117e-09 4.452137e-08 < Error: 2.906285e-09 7.908467e-08 -> Error: 2.906328e-09 7.908583e-08 +> Error: 2.906335e-09 7.908603e-08 < Error: 4.507811e-09 1.226648e-07 -> Error: 4.507818e-09 1.226650e-07 +> Error: 4.507825e-09 1.226651e-07 @@ -4119,13 +4155,13 @@ < Error: 1.803375e-10 4.907273e-09 > Error: 1.803517e-10 4.907660e-09 < Error: 7.215366e-10 1.963417e-08 -> Error: 7.214549e-10 1.963194e-08 +> Error: 7.214620e-10 1.963214e-08 < Error: 1.636071e-09 4.452011e-08 -> Error: 1.636110e-09 4.452117e-08 +> Error: 1.636117e-09 4.452137e-08 < Error: 2.906285e-09 7.908467e-08 -> Error: 2.906328e-09 7.908583e-08 +> Error: 2.906335e-09 7.908603e-08 < Error: 4.507811e-09 1.226648e-07 -> Error: 4.507818e-09 1.226650e-07 +> Error: 4.507825e-09 1.226651e-07 @@ -4143,8 +4179,6 @@ command: diff c2h6_pm3pddg_directCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Error: -1.536693e-07 -4.181588e-06 > Error: -1.536693e-07 -4.181589e-06 -< Error: -1.324453e-07 -3.604048e-06 -> Error: -1.324453e-07 -3.604049e-06 @@ -4155,8 +4189,6 @@ command: diff c2h6_pm3pddg_directCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Error: -1.536693e-07 -4.181588e-06 > Error: -1.536693e-07 -4.181589e-06 -< Error: -1.324453e-07 -3.604048e-06 -> Error: -1.324453e-07 -3.604049e-06 @@ -4167,8 +4199,6 @@ command: diff c2h6_pm3pddg_directCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Error: -1.536693e-07 -4.181588e-06 > Error: -1.536693e-07 -4.181589e-06 -< Error: -1.324453e-07 -3.604048e-06 -> Error: -1.324453e-07 -3.604049e-06 @@ -4189,9 +4219,9 @@ < Error: -1.536696e-07 -4.181595e-06 > Error: -1.536695e-07 -4.181593e-06 < Error: -1.324459e-07 -3.604065e-06 -> Error: -1.324459e-07 -3.604064e-06 +> Error: -1.324458e-07 -3.604064e-06 < Error: -1.510680e-07 -4.110801e-06 -> Error: -1.510679e-07 -4.110800e-06 +> Error: -1.510679e-07 -4.110799e-06 @@ -4205,9 +4235,9 @@ < Error: -1.536696e-07 -4.181595e-06 > Error: -1.536695e-07 -4.181593e-06 < Error: -1.324459e-07 -3.604065e-06 -> Error: -1.324459e-07 -3.604064e-06 +> Error: -1.324458e-07 -3.604064e-06 < Error: -1.510680e-07 -4.110801e-06 -> Error: -1.510679e-07 -4.110800e-06 +> Error: -1.510679e-07 -4.110799e-06 @@ -4221,9 +4251,9 @@ < Error: -1.536696e-07 -4.181595e-06 > Error: -1.536695e-07 -4.181593e-06 < Error: -1.324459e-07 -3.604065e-06 -> Error: -1.324459e-07 -3.604064e-06 +> Error: -1.324458e-07 -3.604064e-06 < Error: -1.510680e-07 -4.110801e-06 -> Error: -1.510679e-07 -4.110800e-06 +> Error: -1.510679e-07 -4.110799e-06 @@ -4241,8 +4271,6 @@ command: diff c2h6_pm3pddg_opt_steepest.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Core Dipole moment: -2.436649e-01 -1.424472e-01 -5.273559e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -1.340405e-15 7.174023e-01 > Core Dipole moment: -2.436649e-01 -1.424472e-01 -2.498002e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -6.349289e-16 7.174023e-01 -< Energy difference: -9.285132e-07 [a.u.] -> Energy difference: -9.285131e-07 [a.u.] @@ -4253,6 +4281,8 @@ command: diff c2h6_pm3pddg_opt_steepest.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Core Dipole moment: -2.436649e-01 -1.424472e-01 -5.273559e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -1.340405e-15 7.174023e-01 > Core Dipole moment: -2.436649e-01 -1.424472e-01 -2.498002e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -6.349289e-16 7.174023e-01 +< 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 @@ -4263,8 +4293,8 @@ command: diff c2h6_pm3pddg_opt_steepest.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Core Dipole moment: -2.436649e-01 -1.424472e-01 -5.273559e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -1.340405e-15 7.174023e-01 > Core Dipole moment: -2.436649e-01 -1.424472e-01 -2.498002e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -6.349289e-16 7.174023e-01 -< Energy difference: -9.285132e-07 [a.u.] -> Energy difference: -9.285131e-07 [a.u.] +< Core Dipole moment: -9.550199e-04 -1.913164e-02 3.905131e-04 1.915944e-02 -2.427419e-03 -4.862778e-02 9.925855e-04 4.869844e-02 +> Core Dipole moment: -9.550199e-04 -1.913164e-02 3.905131e-04 1.915944e-02 -2.427419e-03 -4.862778e-02 9.925854e-04 4.869844e-02 @@ -4319,6 +4349,10 @@ > Max size of the optimization step: 0.300000 < Core Dipole moment: -2.436649e-01 -1.424472e-01 -5.273559e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -1.340405e-15 7.174023e-01 > Core Dipole moment: -2.436649e-01 -1.424472e-01 -2.498002e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -6.349289e-16 7.174023e-01 +< actual energy change = -6.340346e-07 +> actual energy change = -6.340347e-07 +< Energy difference: -6.340346e-07 [a.u.] +> Energy difference: -6.340347e-07 [a.u.] @@ -4331,10 +4365,10 @@ > Max size of the optimization step: 0.300000 < Core Dipole moment: -2.436649e-01 -1.424472e-01 -5.273559e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -1.340405e-15 7.174023e-01 > Core Dipole moment: -2.436649e-01 -1.424472e-01 -2.498002e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -6.349289e-16 7.174023e-01 -< actual energy change = -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.] @@ -4367,6 +4401,8 @@ command: diff c2h6_pm3pddg_opt_gediis.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Core Dipole moment: -2.436649e-01 -1.424472e-01 -5.273559e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -1.340405e-15 7.174023e-01 > Core Dipole moment: -2.436649e-01 -1.424472e-01 -2.498002e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -6.349289e-16 7.174023e-01 +< Core Dipole moment: 3.741490e-04 -5.709242e-02 1.743622e-02 5.969679e-02 9.509921e-04 -1.451145e-01 4.431846e-02 1.517341e-01 +> Core Dipole moment: 3.741490e-04 -5.709242e-02 1.743622e-02 5.969679e-02 9.509922e-04 -1.451145e-01 4.431846e-02 1.517341e-01 < actual/expected energy change = 1.400875 > actual/expected energy change = 1.400874 < actual energy change = -9.018689e-07 @@ -4385,16 +4421,6 @@ command: diff c2h6_pm3pddg_opt_gediis.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Core Dipole moment: -2.436649e-01 -1.424472e-01 -5.273559e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -1.340405e-15 7.174023e-01 > Core Dipole moment: -2.436649e-01 -1.424472e-01 -2.498002e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -6.349289e-16 7.174023e-01 -< Core Dipole moment: 3.741490e-04 -5.709242e-02 1.743622e-02 5.969679e-02 9.509921e-04 -1.451145e-01 4.431846e-02 1.517341e-01 -> Core Dipole moment: 3.741490e-04 -5.709242e-02 1.743622e-02 5.969679e-02 9.509922e-04 -1.451145e-01 4.431846e-02 1.517341e-01 -< 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.] < Current Heap(Leaked): 0.010752[MB]. > Current Heap(Leaked): 0.009408[MB]. @@ -4475,13 +4501,13 @@ < Error 5.540741e-10 1.507724e-08 > Error 5.541452e-10 1.507918e-08 < Error 2.215110e-09 6.027669e-08 -> Error 2.215224e-09 6.027978e-08 +> Error 2.215231e-09 6.027998e-08 < Error 4.979285e-09 1.354943e-07 -> Error 4.979306e-09 1.354949e-07 +> Error 4.979313e-09 1.354951e-07 < Error 8.839990e-09 2.405503e-07 > Error 8.840097e-09 2.405532e-07 < Error 1.378834e-08 3.752030e-07 -> Error 1.378859e-08 3.752095e-07 +> Error 1.378859e-08 3.752097e-07 @@ -4493,13 +4519,13 @@ < Error 5.540741e-10 1.507724e-08 > Error 5.541452e-10 1.507918e-08 < Error 2.215110e-09 6.027669e-08 -> Error 2.215224e-09 6.027978e-08 +> Error 2.215231e-09 6.027998e-08 < Error 4.979285e-09 1.354943e-07 -> Error 4.979306e-09 1.354949e-07 +> Error 4.979313e-09 1.354951e-07 < Error 8.839990e-09 2.405503e-07 > Error 8.840097e-09 2.405532e-07 < Error 1.378834e-08 3.752030e-07 -> Error 1.378859e-08 3.752095e-07 +> Error 1.378859e-08 3.752097e-07 @@ -4511,13 +4537,13 @@ < Error 5.540741e-10 1.507724e-08 > Error 5.541452e-10 1.507918e-08 < Error 2.215110e-09 6.027669e-08 -> Error 2.215224e-09 6.027978e-08 +> Error 2.215231e-09 6.027998e-08 < Error 4.979285e-09 1.354943e-07 -> Error 4.979306e-09 1.354949e-07 +> Error 4.979313e-09 1.354951e-07 < Error 8.839990e-09 2.405503e-07 > Error 8.840097e-09 2.405532e-07 < Error 1.378834e-08 3.752030e-07 -> Error 1.378859e-08 3.752095e-07 +> Error 1.378859e-08 3.752097e-07 @@ -4534,13 +4560,13 @@ command: ../src/molds < c2h6_pm3pddg_davidsonCIS_singlet_rpmd.in > temp.dat command: diff c2h6_pm3pddg_davidsonCIS_singlet_rpmd.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Error 1.336531e-11 3.636915e-10 -> Error 1.358558e-11 3.696853e-10 +> Error 1.359268e-11 3.698787e-10 < Error 6.147616e-11 1.672865e-09 > Error 6.140510e-11 1.670931e-09 < Error 1.656701e-10 4.508150e-09 > Error 1.655849e-10 4.505830e-09 < Error 3.619363e-10 9.848866e-09 -> Error 3.618936e-10 9.847706e-09 +> Error 3.618723e-10 9.847125e-09 < Error 6.995009e-10 1.903454e-08 > Error 6.995364e-10 1.903551e-08 @@ -4552,13 +4578,13 @@ command: ../src/molds < c2h6_pm3pddg_davidsonCIS_singlet_rpmd.in > temp.dat command: diff c2h6_pm3pddg_davidsonCIS_singlet_rpmd.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Error 1.336531e-11 3.636915e-10 -> Error 1.358558e-11 3.696853e-10 +> Error 1.359268e-11 3.698787e-10 < Error 6.147616e-11 1.672865e-09 > Error 6.140510e-11 1.670931e-09 < Error 1.656701e-10 4.508150e-09 > Error 1.655849e-10 4.505830e-09 < Error 3.619363e-10 9.848866e-09 -> Error 3.618936e-10 9.847706e-09 +> Error 3.618723e-10 9.847125e-09 < Error 6.995009e-10 1.903454e-08 > Error 6.995364e-10 1.903551e-08 @@ -4570,13 +4596,13 @@ command: mpirun -np 2 ../src/molds c2h6_pm3pddg_davidsonCIS_singlet_rpmd.in > temp.dat command: diff c2h6_pm3pddg_davidsonCIS_singlet_rpmd.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Error 1.336531e-11 3.636915e-10 -> Error 1.358558e-11 3.696853e-10 +> Error 1.359268e-11 3.698787e-10 < Error 6.147616e-11 1.672865e-09 > Error 6.140510e-11 1.670931e-09 < Error 1.656701e-10 4.508150e-09 > Error 1.655849e-10 4.505830e-09 < Error 3.619363e-10 9.848866e-09 -> Error 3.618936e-10 9.847706e-09 +> Error 3.618723e-10 9.847125e-09 < Error 6.995009e-10 1.903454e-08 > Error 6.995364e-10 1.903551e-08 @@ -4656,7 +4682,7 @@ < Error: 1.999307e-10 5.440436e-09 > Error: 1.999414e-10 5.440726e-09 < Error: 1.806463e-09 4.915674e-08 -> Error: 1.806470e-09 4.915693e-08 +> Error: 1.806477e-09 4.915713e-08 < Error: 3.207925e-09 8.729277e-08 > Error: 3.207861e-09 8.729103e-08 < Error: 4.976553e-09 1.354200e-07 @@ -4672,7 +4698,7 @@ < Error: 1.999307e-10 5.440436e-09 > Error: 1.999414e-10 5.440726e-09 < Error: 1.806463e-09 4.915674e-08 -> Error: 1.806470e-09 4.915693e-08 +> Error: 1.806477e-09 4.915713e-08 < Error: 3.207925e-09 8.729277e-08 > Error: 3.207861e-09 8.729103e-08 < Error: 4.976553e-09 1.354200e-07 @@ -4688,7 +4714,7 @@ < Error: 1.999307e-10 5.440436e-09 > Error: 1.999414e-10 5.440726e-09 < Error: 1.806463e-09 4.915674e-08 -> Error: 1.806470e-09 4.915693e-08 +> Error: 1.806477e-09 4.915713e-08 < Error: 3.207925e-09 8.729277e-08 > Error: 3.207861e-09 8.729103e-08 < Error: 4.976553e-09 1.354200e-07 @@ -4813,22 +4839,22 @@ < ./molds(main+0x6e2) [0x5f2ff6] < /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xed) [0x7f234416d76d] < ./molds() [0x48f4f9] -> ../src/molds(+0x2c7dd) [0x565947dd] -> ../src/molds(+0x2c925) [0x56594925] -> ../src/molds(+0xb9a1) [0x565739a1] -> ../src/molds(+0x48678) [0x565b0678] -> ../src/molds(+0x83a4c) [0x565eba4c] -> ../src/molds(+0x83d9a) [0x565ebd9a] -> ../src/molds(+0xe2ea7) [0x5664aea7] -> ../src/molds(+0xe32de) [0x5664b2de] -> ../src/molds(+0xe268d) [0x5664a68d] -> ../src/molds(+0xea4aa) [0x566524aa] -> ../src/molds(+0x106c5e) [0x5666ec5e] -> ../src/molds(+0x10734e) [0x5666f34e] -> ../src/molds(+0x2aa70) [0x56592a70] -> /lib/i386-linux-gnu/libc.so.6(+0x24d43) [0xf5ce4d43] -> /lib/i386-linux-gnu/libc.so.6(__libc_start_main+0x88) [0xf5ce4e08] -> ../src/molds(+0x2ab17) [0x56592b17] +> ../src/molds(+0x2c7dd) [0x5658d7dd] +> ../src/molds(+0x2c925) [0x5658d925] +> ../src/molds(+0xb9a1) [0x5656c9a1] +> ../src/molds(+0x48678) [0x565a9678] +> ../src/molds(+0x83a4c) [0x565e4a4c] +> ../src/molds(+0x83d9a) [0x565e4d9a] +> ../src/molds(+0xe2ea7) [0x56643ea7] +> ../src/molds(+0xe32de) [0x566442de] +> ../src/molds(+0xe268d) [0x5664368d] +> ../src/molds(+0xea4aa) [0x5664b4aa] +> ../src/molds(+0x106c5e) [0x56667c5e] +> ../src/molds(+0x10734e) [0x5666834e] +> ../src/molds(+0x2aa70) [0x5658ba70] +> /lib/i386-linux-gnu/libc.so.6(+0x24d43) [0xf5d14d43] +> /lib/i386-linux-gnu/libc.so.6(__libc_start_main+0x88) [0xf5d14e08] +> ../src/molds(+0x2ab17) [0x5658bb17] @@ -4853,22 +4879,22 @@ < ./molds(main+0x6e2) [0x5f2ff6] < /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xed) [0x7f234416d76d] < ./molds() [0x48f4f9] -> ../src/molds(+0x2c7dd) [0x565dd7dd] -> ../src/molds(+0x2c925) [0x565dd925] -> ../src/molds(+0xb9a1) [0x565bc9a1] -> ../src/molds(+0x48678) [0x565f9678] -> ../src/molds(+0x83a4c) [0x56634a4c] -> ../src/molds(+0x83d9a) [0x56634d9a] -> ../src/molds(+0xe2ea7) [0x56693ea7] -> ../src/molds(+0xe32de) [0x566942de] -> ../src/molds(+0xe268d) [0x5669368d] -> ../src/molds(+0xea4aa) [0x5669b4aa] -> ../src/molds(+0x106c5e) [0x566b7c5e] -> ../src/molds(+0x10734e) [0x566b834e] -> ../src/molds(+0x2aa70) [0x565dba70] -> /lib/i386-linux-gnu/libc.so.6(+0x24d43) [0xf5c2cd43] -> /lib/i386-linux-gnu/libc.so.6(__libc_start_main+0x88) [0xf5c2ce08] -> ../src/molds(+0x2ab17) [0x565dbb17] +> ../src/molds(+0x2c7dd) [0x565ee7dd] +> ../src/molds(+0x2c925) [0x565ee925] +> ../src/molds(+0xb9a1) [0x565cd9a1] +> ../src/molds(+0x48678) [0x5660a678] +> ../src/molds(+0x83a4c) [0x56645a4c] +> ../src/molds(+0x83d9a) [0x56645d9a] +> ../src/molds(+0xe2ea7) [0x566a4ea7] +> ../src/molds(+0xe32de) [0x566a52de] +> ../src/molds(+0xe268d) [0x566a468d] +> ../src/molds(+0xea4aa) [0x566ac4aa] +> ../src/molds(+0x106c5e) [0x566c8c5e] +> ../src/molds(+0x10734e) [0x566c934e] +> ../src/molds(+0x2aa70) [0x565eca70] +> /lib/i386-linux-gnu/libc.so.6(+0x24d43) [0xf5d09d43] +> /lib/i386-linux-gnu/libc.so.6(__libc_start_main+0x88) [0xf5d09e08] +> ../src/molds(+0x2ab17) [0x565ecb17] @@ -4895,8 +4921,8 @@ dh_gencontrol dh_md5sums dh_builddeb -dpkg-deb: building package 'molds-dbgsym' in '../molds-dbgsym_0.3.1-2_i386.deb'. dpkg-deb: building package 'molds' in '../molds_0.3.1-2_i386.deb'. +dpkg-deb: building package 'molds-dbgsym' in '../molds-dbgsym_0.3.1-2_i386.deb'. dpkg-genbuildinfo --build=binary -O../molds_0.3.1-2_i386.buildinfo dpkg-genchanges --build=binary -O../molds_0.3.1-2_i386.changes dpkg-genchanges: info: binary-only upload (no source code included) @@ -4904,12 +4930,14 @@ dpkg-buildpackage: info: binary-only upload (no source included) dpkg-genchanges: info: not including original source code in upload I: copying local configuration +I: user script /srv/workspace/pbuilder/68208/tmp/hooks/B01_cleanup starting +I: user script /srv/workspace/pbuilder/68208/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/4173 and its subdirectories -I: Current time: Thu Feb 27 19:40:18 -12 2025 -I: pbuilder-time-stamp: 1740728418 +I: removing directory /srv/workspace/pbuilder/68208 and its subdirectories +I: Current time: Fri Apr 3 04:06:01 +14 2026 +I: pbuilder-time-stamp: 1775138761