Diff of the two buildlogs: -- --- b1/build.log 2024-12-05 07:17:48.177021817 +0000 +++ b2/build.log 2024-12-05 07:22:41.103805851 +0000 @@ -1,6 +1,6 @@ I: pbuilder: network access will be disabled during build -I: Current time: Wed Dec 4 19:13:01 -12 2024 -I: pbuilder-time-stamp: 1733382781 +I: Current time: Thu Jan 8 03:40:50 +14 2026 +I: pbuilder-time-stamp: 1767793250 I: Building the build Environment I: extracting base tarball [/var/cache/pbuilder/trixie-reproducible-base.tgz] I: copying local configuration @@ -30,51 +30,83 @@ 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/1189754/tmp/hooks/D02_print_environment starting +I: user script /srv/workspace/pbuilder/610921/tmp/hooks/D01_modify_environment starting +debug: Running on infom02-amd64. +I: Changing host+domainname to test build reproducibility +I: Adding a custom variable just for the fun of it... +I: Changing /bin/sh to bash +'/bin/sh' -> '/bin/bash' +lrwxrwxrwx 1 root root 9 Jan 7 13:41 /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/610921/tmp/hooks/D01_modify_environment finished +I: user script /srv/workspace/pbuilder/610921/tmp/hooks/D02_print_environment starting I: set - BUILDDIR='/build/reproducible-path' - BUILDUSERGECOS='first user,first room,first work-phone,first home-phone,first other' - BUILDUSERNAME='pbuilder1' - BUILD_ARCH='amd64' - DEBIAN_FRONTEND='noninteractive' + 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]="32" [3]="1" [4]="release" [5]="x86_64-pc-linux-gnu") + BASH_VERSION='5.2.32(1)-release' + BUILDDIR=/build/reproducible-path + BUILDUSERGECOS='second user,second room,second work-phone,second home-phone,second other' + BUILDUSERNAME=pbuilder2 + BUILD_ARCH=amd64 + DEBIAN_FRONTEND=noninteractive DEB_BUILD_OPTIONS='buildinfo=+all reproducible=+all parallel=12 ' - DISTRIBUTION='trixie' - HOME='/root' - HOST_ARCH='amd64' + DIRSTACK=() + DISTRIBUTION=trixie + EUID=0 + FUNCNAME=([0]="Echo" [1]="main") + GROUPS=() + HOME=/root + HOSTNAME=i-capture-the-hostname + HOSTTYPE=x86_64 + HOST_ARCH=amd64 IFS=' ' - INVOCATION_ID='e14e7f2c948341899db4b3a689b25c56' - LANG='C' - LANGUAGE='en_US:en' - LC_ALL='C' - MAIL='/var/mail/root' - OPTIND='1' - PATH='/usr/sbin:/usr/bin:/sbin:/bin:/usr/games' - PBCURRENTCOMMANDLINEOPERATION='build' - PBUILDER_OPERATION='build' - PBUILDER_PKGDATADIR='/usr/share/pbuilder' - PBUILDER_PKGLIBDIR='/usr/lib/pbuilder' - PBUILDER_SYSCONFDIR='/etc' - PPID='1189754' - PS1='# ' - PS2='> ' + INVOCATION_ID=37c694ae05bf4bc09a0c2c6edd223631 + LANG=C + LANGUAGE=et_EE:et + LC_ALL=C + MACHTYPE=x86_64-pc-linux-gnu + MAIL=/var/mail/root + OPTERR=1 + OPTIND=1 + OSTYPE=linux-gnu + PATH=/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path + PBCURRENTCOMMANDLINEOPERATION=build + PBUILDER_OPERATION=build + PBUILDER_PKGDATADIR=/usr/share/pbuilder + PBUILDER_PKGLIBDIR=/usr/lib/pbuilder + PBUILDER_SYSCONFDIR=/etc + PIPESTATUS=([0]="0") + POSIXLY_CORRECT=y + PPID=610921 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.OWVf78R2/pbuilderrc_6KX4 --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.OWVf78R2/b1 --logfile b1/build.log molds_0.3.1-2.dsc' - SUDO_GID='109' - SUDO_UID='104' - SUDO_USER='jenkins' - TERM='unknown' - TZ='/usr/share/zoneinfo/Etc/GMT+12' - USER='root' - _='/usr/bin/systemd-run' + 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.OWVf78R2/pbuilderrc_iXar --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.OWVf78R2/b2 --logfile b2/build.log molds_0.3.1-2.dsc' + SUDO_GID=109 + SUDO_UID=104 + SUDO_USER=jenkins + TERM=unknown + TZ=/usr/share/zoneinfo/Etc/GMT-14 + UID=0 + USER=root + _='I: set' I: uname -a - Linux infom01-amd64 6.1.0-28-cloud-amd64 #1 SMP PREEMPT_DYNAMIC Debian 6.1.119-1 (2024-11-22) x86_64 GNU/Linux + Linux i-capture-the-hostname 6.11.5+bpo-amd64 #1 SMP PREEMPT_DYNAMIC Debian 6.11.5-1~bpo12+1 (2024-11-11) 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/1189754/tmp/hooks/D02_print_environment finished + lrwxrwxrwx 1 root root 7 Nov 22 2024 /bin -> usr/bin +I: user script /srv/workspace/pbuilder/610921/tmp/hooks/D02_print_environment finished -> Attempting to satisfy build-dependencies -> Creating pbuilder-satisfydepends-dummy package Package: pbuilder-satisfydepends-dummy @@ -328,7 +360,7 @@ Get: 194 http://deb.debian.org/debian trixie/main amd64 libruby3.1t64 amd64 3.1.2-8.4 [5411 kB] Get: 195 http://deb.debian.org/debian trixie/main amd64 libruby amd64 1:3.1+nmu1 [4664 B] Get: 196 http://deb.debian.org/debian trixie/main amd64 mpi-default-bin amd64 1.17 [2372 B] -Fetched 160 MB in 5s (30.7 MB/s) +Fetched 160 MB in 2s (106 MB/s) debconf: delaying package configuration, since apt-utils is not installed 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 ... 19969 files and directories currently installed.) @@ -970,8 +1002,8 @@ Setting up tzdata (2024b-4) ... Current default time zone: 'Etc/UTC' -Local time is now: Thu Dec 5 07:15:23 UTC 2024. -Universal Time is now: Thu Dec 5 07:15:23 UTC 2024. +Local time is now: Wed Jan 7 13:42:31 UTC 2026. +Universal Time is now: Wed Jan 7 13:42:31 UTC 2026. Run 'dpkg-reconfigure tzdata' if you wish to change it. Setting up libboost-atomic1.83.0:amd64 (1.83.0-3.2+b2) ... @@ -1165,7 +1197,11 @@ 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/610921/tmp/hooks/A99_set_merged_usr starting +Not re-configuring usrmerge for trixie +I: user script /srv/workspace/pbuilder/610921/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 @@ -1218,15 +1254,43 @@ base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;} | ^~~~~~~~ +base/Utilities.cpp: In static member function 'static std::string MolDS_base::Utilities::TrimString(std::string)': +base/Utilities.cpp:89:21: warning: comparison of integer expressions of different signedness: 'int' and 'std::__cxx11::basic_string::size_type' {aka 'long unsigned int'} [-Wsign-compare] + 89 | for(int n = 0; n < str.length(); n++ ){ + | ~~^~~~~~~~~~~~~~ +mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Hatom.o base/atoms/Hatom.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -fopenmp -c base/MolDSException.cpp: In member function 'void MolDS_base::MolDSException::GetBacktrace(int)': base/MolDSException.cpp:61:26: warning: comparison of integer expressions of different signedness: 'size_t' {aka 'long unsigned int'} and 'int' [-Wsign-compare] 61 | if(this->backtraceSize==bufsize){ | ~~~~~~~~~~~~~~~~~~~^~~~~~~~~ -mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Hatom.o base/atoms/Hatom.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -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 'long unsigned int'} and 'int' [-Wsign-compare] + 181 | if(this->valence.size()<=valenceIndex){ + | ~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~ base/MolDSException.cpp: In member function 'virtual const char* MolDS_base::MolDSException::what() const': base/MolDSException.cpp:113:24: warning: comparison of integer expressions of different signedness: 'int' and 'const size_t' {aka 'const long unsigned int'} [-Wsign-compare] 113 | for(int i = 0; i < this->backtraceSize; i++){ | ~~^~~~~~~~~~~~~~~~~~~~~ +wrappers/Lapack.cpp: In member function 'MolDS_wrappers::molds_lapack_int MolDS_wrappers::Lapack::Dsyevd(double**, double*, MolDS_wrappers::molds_lapack_int, bool)': +wrappers/Lapack.cpp:131:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] + 131 | catch(MolDSException ex){ + | ^~ +wrappers/Lapack.cpp: In member function 'MolDS_wrappers::molds_lapack_int MolDS_wrappers::Lapack::Dgetrs(double**, double**, MolDS_wrappers::molds_lapack_int, MolDS_wrappers::molds_lapack_int) const': +wrappers/Lapack.cpp:243:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] + 243 | catch(MolDSException ex){ + | ^~ +In file included from wrappers/Lapack.cpp:31: +wrappers/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T***, size_t, size_t) const [with T = double; size_t = long unsigned int]': +wrappers/Lapack.cpp:119:51: required from here + 119 | MallocerFreer::GetInstance()->Malloc(&tmpMatrix, size, size); + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~ +wrappers/../base/MallocerFreer.h:77:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] + 77 | catch(MolDSException ex){ + | ^~ 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); @@ -1316,6 +1380,15 @@ base/MolDSException.cpp:136:21: warning: comparison of integer expressions of different signedness: 'int' and 'size_t' {aka 'long unsigned int'} [-Wsign-compare] 136 | for(int i = 0; i < this->backtraceSize; i++){ | ~~^~~~~~~~~~~~~~~~~~~~~ +mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Liatom.o base/atoms/Liatom.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -fopenmp -c +mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Catom.o base/atoms/Catom.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -fopenmp -c +mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Natom.o base/atoms/Natom.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -fopenmp -c +mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Oatom.o base/atoms/Oatom.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -fopenmp -c +In file included from base/atoms/Liatom.cpp:34: +base/atoms/../Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] + 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;} + | ^~~~~~~~ +mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Satom.o base/atoms/Satom.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -fopenmp -c 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. @@ -1324,56 +1397,10 @@ wrappers/Blas.cpp:451:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 451 | catch(MolDSException ex){ | ^~ -In file included from wrappers/Blas.cpp:32: -wrappers/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T***, size_t, size_t) const [with T = double; size_t = long unsigned int]': -wrappers/Blas.cpp:440:51: required from here - 440 | MallocerFreer::GetInstance()->Malloc(&matrixBC, k, n); - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~ -wrappers/../base/MallocerFreer.h:77:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] - 77 | catch(MolDSException ex){ - | ^~ -base/Utilities.cpp: In static member function 'static std::string MolDS_base::Utilities::TrimString(std::string)': -base/Utilities.cpp:89:21: warning: comparison of integer expressions of different signedness: 'int' and 'std::__cxx11::basic_string::size_type' {aka 'long unsigned int'} [-Wsign-compare] - 89 | for(int n = 0; n < str.length(); n++ ){ - | ~~^~~~~~~~~~~~~~ -base/atoms/Atom.cpp: In constructor 'MolDS_base_atoms::Atom::Atom(int)': -base/atoms/Atom.cpp:53:20: warning: catching polymorphic type 'class std::exception' by value [-Wcatch-value=] - 53 | catch(exception ex){ - | ^~ -base/atoms/Atom.cpp: In member function 'double MolDS_base_atoms::Atom::GetAtomicBasisValue(double, double, double, int, MolDS_base::TheoryType) const': -base/atoms/Atom.cpp:181:27: warning: comparison of integer expressions of different signedness: 'std::vector::size_type' {aka 'long unsigned int'} and 'int' [-Wsign-compare] - 181 | if(this->valence.size()<=valenceIndex){ - | ~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~ -wrappers/Lapack.cpp: In member function 'MolDS_wrappers::molds_lapack_int MolDS_wrappers::Lapack::Dsyevd(double**, double*, MolDS_wrappers::molds_lapack_int, bool)': -wrappers/Lapack.cpp:131:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] - 131 | catch(MolDSException ex){ - | ^~ -wrappers/Lapack.cpp: In member function 'MolDS_wrappers::molds_lapack_int MolDS_wrappers::Lapack::Dgetrs(double**, double**, MolDS_wrappers::molds_lapack_int, MolDS_wrappers::molds_lapack_int) const': -wrappers/Lapack.cpp:243:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] - 243 | catch(MolDSException ex){ - | ^~ -mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Liatom.o base/atoms/Liatom.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -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 wrappers/Lapack.cpp:31: -wrappers/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T***, size_t, size_t) const [with T = double; size_t = long unsigned int]': -wrappers/Lapack.cpp:119:51: required from here - 119 | MallocerFreer::GetInstance()->Malloc(&tmpMatrix, size, size); - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~ -wrappers/../base/MallocerFreer.h:77:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] - 77 | catch(MolDSException ex){ - | ^~ -mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Catom.o base/atoms/Catom.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -fopenmp -c -mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Natom.o base/atoms/Natom.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -fopenmp -c -mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Oatom.o base/atoms/Oatom.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -fopenmp -c -mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Satom.o base/atoms/Satom.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -fopenmp -c -In file included from base/atoms/Liatom.cpp:34: -base/atoms/../Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] - 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;} - | ^~~~~~~~ -mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/EnvironmentalPointCharge.o base/atoms/mm/EnvironmentalPointCharge.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -fopenmp -c 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;} @@ -1382,10 +1409,22 @@ 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 wrappers/Blas.cpp:32: +wrappers/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T***, size_t, size_t) const [with T = double; size_t = long unsigned int]': +wrappers/Blas.cpp:440:51: required from here + 440 | MallocerFreer::GetInstance()->Malloc(&matrixBC, k, n); + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~ +wrappers/../base/MallocerFreer.h:77:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] + 77 | catch(MolDSException ex){ + | ^~ In file included from base/atoms/Oatom.cpp:34: base/atoms/../Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;} | ^~~~~~~~ +In file included from base/atoms/Satom.cpp:34: +base/atoms/../Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] + 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;} + | ^~~~~~~~ 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, @@ -1396,61 +1435,48 @@ /usr/include/boost/bind.hpp:36:1: note: '#pragma message: The practice of declaring the Bind placeholders (_1, _2, ...) in the global namespace is deprecated. Please use + using namespace boost::placeholders, or define BOOST_BIND_GLOBAL_PLACEHOLDERS to retain the current behavior.' 36 | BOOST_PRAGMA_MESSAGE( | ^~~~~~~~~~~~~~~~~~~~ -base/atoms/Hatom.cpp: In member function 'virtual void MolDS_base_atoms::Hatom::SetAtomicParameters()': -base/atoms/Hatom.cpp:55:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] +mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/EnvironmentalPointCharge.o base/atoms/mm/EnvironmentalPointCharge.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -fopenmp -c +base/atoms/Natom.cpp: In member function 'virtual void MolDS_base_atoms::Natom::SetAtomicParameters()': +base/atoms/Natom.cpp:55:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] 55 | for(int i=0; ivalence.size();i++){ | ~^~~~~~~~~~~~~~~~~~~~~ -In file included from base/atoms/Satom.cpp:34: -base/atoms/../Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] - 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;} - | ^~~~~~~~ -In file included from base/atoms/mm/EnvironmentalPointCharge.cpp:34: -base/atoms/mm/../../Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] - 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;} - | ^~~~~~~~ +base/atoms/Liatom.cpp: In member function 'virtual void MolDS_base_atoms::Liatom::SetAtomicParameters()': +base/atoms/Liatom.cpp:56:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] + 56 | for(int i=0; ivalence.size();i++){ + | ~^~~~~~~~~~~~~~~~~~~~~ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/AtomFactory.o base/factories/AtomFactory.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -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 -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -fopenmp -c -mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/InputParser.o base/InputParser.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -fopenmp -c base/atoms/Catom.cpp: In member function 'virtual void MolDS_base_atoms::Catom::SetAtomicParameters()': base/atoms/Catom.cpp:55:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] 55 | for(int i=0; ivalence.size();i++){ | ~^~~~~~~~~~~~~~~~~~~~~ -base/atoms/Liatom.cpp: In member function 'virtual void MolDS_base_atoms::Liatom::SetAtomicParameters()': -base/atoms/Liatom.cpp:56:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] - 56 | for(int i=0; ivalence.size();i++){ - | ~^~~~~~~~~~~~~~~~~~~~~ -base/atoms/Natom.cpp: In member function 'virtual void MolDS_base_atoms::Natom::SetAtomicParameters()': -base/atoms/Natom.cpp:55:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] +base/atoms/Hatom.cpp: In member function 'virtual void MolDS_base_atoms::Hatom::SetAtomicParameters()': +base/atoms/Hatom.cpp:55:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] 55 | for(int i=0; ivalence.size();i++){ | ~^~~~~~~~~~~~~~~~~~~~~ +mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Molecule.o base/Molecule.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -fopenmp -c +mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/InputParser.o base/InputParser.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -fopenmp -c base/atoms/Oatom.cpp: In member function 'virtual void MolDS_base_atoms::Oatom::SetAtomicParameters()': base/atoms/Oatom.cpp:55:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] 55 | for(int i=0; ivalence.size();i++){ | ~^~~~~~~~~~~~~~~~~~~~~ -In file included from base/Molecule.cpp:39: -base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] +mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/GTOExpansionSTO.o base/GTOExpansionSTO.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -fopenmp -c +mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/RealSphericalHarmonicsIndex.o base/RealSphericalHarmonicsIndex.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -fopenmp -c +In file included from base/atoms/mm/EnvironmentalPointCharge.cpp:34: +base/atoms/mm/../../Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;} | ^~~~~~~~ -mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/GTOExpansionSTO.o base/GTOExpansionSTO.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -fopenmp -c +mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/MOLogger.o base/loggers/MOLogger.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -fopenmp -c +mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/DensityLogger.o base/loggers/DensityLogger.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -fopenmp -c +mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/HoleDensityLogger.o base/loggers/HoleDensityLogger.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -fopenmp -c base/atoms/Satom.cpp: In member function 'virtual void MolDS_base_atoms::Satom::SetAtomicParameters()': base/atoms/Satom.cpp:63:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] 63 | for(int i=0; ivalence.size();i++){ | ~^~~~~~~~~~~~~~~~~~~~~ -mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/RealSphericalHarmonicsIndex.o base/RealSphericalHarmonicsIndex.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -fopenmp -c -mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/MOLogger.o base/loggers/MOLogger.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -fopenmp -c -mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/DensityLogger.o base/loggers/DensityLogger.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -fopenmp -c +mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/ParticleDensityLogger.o base/loggers/ParticleDensityLogger.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -fopenmp -c 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/mm/EnvironmentalPointCharge.cpp: In member function 'virtual void MolDS_base_atoms_mm::EnvironmentalPointCharge::SetAtomicParameters()': -base/atoms/mm/EnvironmentalPointCharge.cpp:48:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] - 48 | for(int i=0; ivalence.size();i++){ - | ~^~~~~~~~~~~~~~~~~~~~~ -mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/HoleDensityLogger.o base/loggers/HoleDensityLogger.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -fopenmp -c -mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/ParticleDensityLogger.o base/loggers/ParticleDensityLogger.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -fopenmp -c -mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Cndo2.o cndo/Cndo2.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -fopenmp -c -mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Indo.o indo/Indo.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -fopenmp -c 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;} @@ -1459,19 +1485,41 @@ base/loggers/../Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;} | ^~~~~~~~ -In file included from base/loggers/HoleDensityLogger.cpp:40: -base/loggers/../Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] +mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Cndo2.o cndo/Cndo2.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -fopenmp -c +In file included from base/Molecule.cpp:39: +base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;} | ^~~~~~~~ +mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Indo.o indo/Indo.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -fopenmp -c +base/atoms/mm/EnvironmentalPointCharge.cpp: In member function 'virtual void MolDS_base_atoms_mm::EnvironmentalPointCharge::SetAtomicParameters()': +base/atoms/mm/EnvironmentalPointCharge.cpp:48:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] + 48 | for(int i=0; ivalence.size();i++){ + | ~^~~~~~~~~~~~~~~~~~~~~ In file included from base/loggers/ParticleDensityLogger.cpp:40: base/loggers/../Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;} | ^~~~~~~~ +In file included from base/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/ZindoS.o zindo/ZindoS.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -fopenmp -c +mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Mndo.o mndo/Mndo.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -fopenmp -c +base/loggers/MOLogger.cpp: In member function 'void MolDS_base_loggers::MOLogger::DrawMO(std::vector)': +base/loggers/MOLogger.cpp:96:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] + 96 | for(int i=0; i) const': +base/loggers/DensityLogger.cpp:111:21: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] + 111 | for(int n=0; n::size_type' {aka 'long unsigned int'} [-Wsign-compare] 312 | for(int i=0; iatomVect->size(); i++){ @@ -1480,6 +1528,15 @@ base/Molecule.cpp:338:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] 338 | for(int i=0; iatomVect->size(); i++){ | ~^~~~~~~~~~~~~~~~~~~~~~~ +base/loggers/DensityLogger.cpp:138:29: warning: unused variable 'z' [-Wunused-variable] + 138 | double z = origin[ZAxis] + dz*static_cast(iz); + | ^ +base/loggers/DensityLogger.cpp:136:26: warning: unused variable 'y' [-Wunused-variable] + 136 | double y = origin[YAxis] + dy*static_cast(iy); + | ^ +base/loggers/DensityLogger.cpp:134:23: warning: unused variable 'x' [-Wunused-variable] + 134 | double x = origin[XAxis] + dx*static_cast(ix); + | ^ base/Molecule.cpp: In member function 'void MolDS_base::Molecule::CalcDistanceAtoms()': base/Molecule.cpp:356:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] 356 | for(int a=0; aatomVect->size(); a++){ @@ -1487,6 +1544,12 @@ base/Molecule.cpp:358:21: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] 358 | for(int b=a; batomVect->size(); b++){ | ~^~~~~~~~~~~~~~~~~~~~~~~ +base/loggers/DensityLogger.cpp:156:31: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] + 156 | catch(MolDSException ex){ + | ^~ +base/loggers/DensityLogger.cpp:166:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] + 166 | catch(MolDSException ex){ + | ^~ base/Molecule.cpp: In member function 'void MolDS_base::Molecule::CalcDistanceEpcs()': base/Molecule.cpp:375:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] 375 | for(int a=0; aepcVect->size(); a++){ @@ -1553,93 +1616,6 @@ base/Molecule.cpp:942:37: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 942 | catch(MolDS_base::MolDSException ex){ | ^~ -In file included from base/Molecule.cpp:33: -base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T***, size_t, size_t) const [with T = double; size_t = long unsigned int]': -base/Molecule.cpp:110:51: required from here - 110 | MallocerFreer::GetInstance()->Malloc(&this->distanceAtoms, atomNum, atomNum); - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -base/MallocerFreer.h:77:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] - 77 | catch(MolDSException ex){ - | ^~ -In file included from base/Molecule.cpp:35: -base/../mpi/MpiProcess.h: In instantiation of 'void MolDS_mpi::MpiProcess::Broadcast(T*, MolDS_mpi::molds_mpi_int, int) [with T = double; MolDS_mpi::molds_mpi_int = long int]': -base/Molecule.cpp:878:54: required from here - 878 | MolDS_mpi::MpiProcess::GetInstance()->Broadcast(tmp, numTransported, root); - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~ -base/../mpi/MpiProcess.h:69:31: warning: comparison of integer expressions of different signedness: 'MolDS_mpi::molds_mpi_int' {aka 'long int'} and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] - 69 | for(molds_mpi_int i=0; i&, int, T*, MolDS_mpi::molds_mpi_int) const [with T = double; MolDS_mpi::molds_mpi_int = long int]': -base/../mpi/MpiProcess.h:68:32: required from 'void MolDS_mpi::MpiProcess::Broadcast(T*, MolDS_mpi::molds_mpi_int, int) [with T = double; MolDS_mpi::molds_mpi_int = long int]' - 68 | this->SplitMessage2Chunks(chunks, tag, values, num); - | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~ -base/Molecule.cpp:878:54: required from here - 878 | MolDS_mpi::MpiProcess::GetInstance()->Broadcast(tmp, numTransported, root); - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~ -base/../mpi/MpiProcess.h:177:41: warning: narrowing conversion of 'num' from 'MolDS_mpi::molds_mpi_int' {aka 'long int'} to 'int' [-Wnarrowing] - 177 | Chunk chunk = {origianlTag, 0, num}; - | ^~~ -base/InputParser.cpp: In member function 'void MolDS_base::InputParser::AddInputTermsFromString(std::vector >&, std::string) const': -base/InputParser.cpp:446:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::__cxx11::basic_string::size_type' {aka 'long unsigned int'} [-Wsign-compare] - 446 | for(int i=0; i >::size_type' {aka 'long unsigned int'} [-Wsign-compare] - 1187 | for(int i=0; i::size_type' {aka 'long unsigned int'} [-Wsign-compare] - 1692 | for(int i=0; isize(); i++){ - | ~^~~~~~~~~~~~~~~~ -base/InputParser.cpp: In member function 'void MolDS_base::InputParser::OutputMOPlotConditions() const': -base/InputParser.cpp:1825:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] - 1825 | for(int i=0; isize(); i++){ - | ~^~~~~~~~~~~~~~~~~~ -base/InputParser.cpp: In member function 'void MolDS_base::InputParser::OutputHolePlotConditions() const': -base/InputParser.cpp:1849:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] - 1849 | for(int i=0; isize(); i++){ - | ~^~~~~~~~~~~~~~~~~~ -base/InputParser.cpp: In member function 'void MolDS_base::InputParser::OutputParticlePlotConditions() const': -base/InputParser.cpp:1873:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] - 1873 | for(int i=0; isize(); i++){ - | ~^~~~~~~~~~~~~~~~~~ -mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Mndo.o mndo/Mndo.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -fopenmp -c -base/InputParser.cpp: In member function 'void MolDS_base::InputParser::OutputInputTerms(std::vector >) const': -base/InputParser.cpp:1897:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector >::size_type' {aka 'long unsigned int'} [-Wsign-compare] - 1897 | for(int i=0; irequiresVdWSCF = requires;} - | ^~~~~~~~ -mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Am1.o am1/Am1.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -fopenmp -c -mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Am1D.o am1/Am1D.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -fopenmp -c -base/loggers/MOLogger.cpp: In member function 'void MolDS_base_loggers::MOLogger::DrawMO(std::vector)': -base/loggers/MOLogger.cpp:96:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] - 96 | for(int i=0; i) const': -base/loggers/DensityLogger.cpp:111:21: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] - 111 | for(int n=0; n(iz); - | ^ -base/loggers/DensityLogger.cpp:136:26: warning: unused variable 'y' [-Wunused-variable] - 136 | double y = origin[YAxis] + dy*static_cast(iy); - | ^ -base/loggers/DensityLogger.cpp:134:23: warning: unused variable 'x' [-Wunused-variable] - 134 | double x = origin[XAxis] + dx*static_cast(ix); - | ^ -base/loggers/DensityLogger.cpp:156:31: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] - 156 | catch(MolDSException ex){ - | ^~ -base/loggers/DensityLogger.cpp:166:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] - 166 | catch(MolDSException ex){ - | ^~ In file included from base/loggers/DensityLogger.cpp:36: base/loggers/../MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T*****, size_t, size_t, size_t, size_t) const [with T = double; size_t = long unsigned int]': base/loggers/DensityLogger.cpp:216:48: required from here @@ -1692,6 +1668,22 @@ base/loggers/../MallocerFreer.h:122:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 122 | catch(MolDSException ex){ | ^~ +In file included from base/Molecule.cpp:33: +base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T***, size_t, size_t) const [with T = double; size_t = long unsigned int]': +base/Molecule.cpp:110:51: required from here + 110 | MallocerFreer::GetInstance()->Malloc(&this->distanceAtoms, atomNum, atomNum); + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +base/MallocerFreer.h:77:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] + 77 | catch(MolDSException ex){ + | ^~ +In file included from base/Molecule.cpp:35: +base/../mpi/MpiProcess.h: In instantiation of 'void MolDS_mpi::MpiProcess::Broadcast(T*, MolDS_mpi::molds_mpi_int, int) [with T = double; MolDS_mpi::molds_mpi_int = long int]': +base/Molecule.cpp:878:54: required from here + 878 | MolDS_mpi::MpiProcess::GetInstance()->Broadcast(tmp, numTransported, root); + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~ +base/../mpi/MpiProcess.h:69:31: warning: comparison of integer expressions of different signedness: 'MolDS_mpi::molds_mpi_int' {aka 'long int'} and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] + 69 | for(molds_mpi_int i=0; iMalloc(&p2d, size1*size2, size3); @@ -1713,35 +1705,80 @@ base/loggers/../MallocerFreer.h:77:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 77 | catch(MolDSException ex){ | ^~ +mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Am1.o am1/Am1.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -fopenmp -c +base/InputParser.cpp: In member function 'void MolDS_base::InputParser::AddInputTermsFromString(std::vector >&, std::string) const': +base/InputParser.cpp:446:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::__cxx11::basic_string::size_type' {aka 'long unsigned int'} [-Wsign-compare] + 446 | for(int i=0; i >::size_type' {aka 'long unsigned int'} [-Wsign-compare] + 1187 | for(int i=0; i::size_type' {aka 'long unsigned int'} [-Wsign-compare] + 1692 | for(int i=0; isize(); i++){ + | ~^~~~~~~~~~~~~~~~ +base/InputParser.cpp: In member function 'void MolDS_base::InputParser::OutputMOPlotConditions() const': +base/InputParser.cpp:1825:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] + 1825 | for(int i=0; isize(); i++){ + | ~^~~~~~~~~~~~~~~~~~ +base/InputParser.cpp: In member function 'void MolDS_base::InputParser::OutputHolePlotConditions() const': +base/InputParser.cpp:1849:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] + 1849 | for(int i=0; isize(); i++){ + | ~^~~~~~~~~~~~~~~~~~ +base/InputParser.cpp: In member function 'void MolDS_base::InputParser::OutputParticlePlotConditions() const': +base/InputParser.cpp:1873:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] + 1873 | for(int i=0; isize(); i++){ + | ~^~~~~~~~~~~~~~~~~~ +base/InputParser.cpp: In member function 'void MolDS_base::InputParser::OutputInputTerms(std::vector >) const': +base/InputParser.cpp:1897:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector >::size_type' {aka 'long unsigned int'} [-Wsign-compare] + 1897 | for(int i=0; i&, int, T*, MolDS_mpi::molds_mpi_int) const [with T = double; MolDS_mpi::molds_mpi_int = long int]': +base/../mpi/MpiProcess.h:68:32: required from 'void MolDS_mpi::MpiProcess::Broadcast(T*, MolDS_mpi::molds_mpi_int, int) [with T = double; MolDS_mpi::molds_mpi_int = long int]' + 68 | this->SplitMessage2Chunks(chunks, tag, values, num); + | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~ +base/Molecule.cpp:878:54: required from here + 878 | MolDS_mpi::MpiProcess::GetInstance()->Broadcast(tmp, numTransported, root); + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~ +base/../mpi/MpiProcess.h:177:41: warning: narrowing conversion of 'num' from 'MolDS_mpi::molds_mpi_int' {aka 'long int'} to 'int' [-Wnarrowing] + 177 | Chunk chunk = {origianlTag, 0, num}; + | ^~~ +mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Am1D.o am1/Am1D.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -fopenmp -c +In file included from cndo/Cndo2.cpp:46: +cndo/../base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] + 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;} + | ^~~~~~~~ In file included from zindo/ZindoS.cpp:45: zindo/../base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;} | ^~~~~~~~ -In file included from am1/Am1.cpp:35: +indo/Indo.cpp: In member function 'virtual double MolDS_indo::Indo::GetMolecularIntegralElement(int, int, int, int, const MolDS_base::Molecule&, const double* const*, const double* const*) const': +indo/Indo.cpp:197:10: warning: unused variable 'atomA' [-Wunused-variable] + 197 | Atom* atomA; + | ^~~~~ +indo/Indo.cpp:198:10: warning: unused variable 'atomB' [-Wunused-variable] + 198 | Atom* atomB;; + | ^~~~~ +In file included from 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 am1/Am1D.cpp:35: +mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Pm3.o pm3/Pm3.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -fopenmp -c +In file included from am1/Am1.cpp:35: am1/../base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;} | ^~~~~~~~ -mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Pm3.o pm3/Pm3.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -fopenmp -c +mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Pm3D.o pm3/Pm3D.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -fopenmp -c 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;} | ^~~~~~~~ -mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Pm3D.o pm3/Pm3D.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -fopenmp -c -indo/Indo.cpp: In member function 'virtual double MolDS_indo::Indo::GetMolecularIntegralElement(int, int, int, int, const MolDS_base::Molecule&, const double* const*, const double* const*) const': -indo/Indo.cpp:197:10: warning: unused variable 'atomA' [-Wunused-variable] - 197 | Atom* atomA; - | ^~~~~ -indo/Indo.cpp:198:10: warning: unused variable 'atomB' [-Wunused-variable] - 198 | Atom* atomB;; - | ^~~~~ In file included from pm3/Pm3.cpp:35: pm3/../base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;} | ^~~~~~~~ +mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Pm3Pddg.o pm3/Pm3Pddg.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -fopenmp -c In file included from pm3/Pm3D.cpp:35: pm3/../base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;} @@ -1767,7 +1804,13 @@ 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/Pm3Pddg.o pm3/Pm3Pddg.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -fopenmp -c +mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/ElectronicStructureFactory.o base/factories/ElectronicStructureFactory.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -fopenmp -c +In file included from pm3/Pm3Pddg.cpp:35: +pm3/../base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] + 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;} + | ^~~~~~~~ +mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/MD.o md/MD.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -fopenmp -c +mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/MC.o mc/MC.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -fopenmp -c 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, @@ -1826,7 +1869,6 @@ cndo/Cndo2.cpp:1876:37: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 1876 | catch(MolDSException ex){ | ^~ -mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/ElectronicStructureFactory.o base/factories/ElectronicStructureFactory.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -fopenmp -c cndo/Cndo2.cpp: In member function 'virtual void MolDS_cndo::Cndo2::CalcOverlapAOsWithAnotherConfiguration(double**, const MolDS_base::Molecule&) const': cndo/Cndo2.cpp:3841:15: warning: unused variable 'isSymmetricOverlapAOs' [-Wunused-variable] 3841 | bool isSymmetricOverlapAOs = false; @@ -1849,8 +1891,10 @@ 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 pm3/Pm3Pddg.cpp:35: -pm3/../base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] +mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/RPMD.o rpmd/RPMD.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -fopenmp -c +mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/NASCO.o nasco/NASCO.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -fopenmp -c +In file included from base/factories/ElectronicStructureFactory.cpp:35: +base/factories/../Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;} | ^~~~~~~~ In file included from cndo/Cndo2.cpp:36: @@ -1897,7 +1941,20 @@ cndo/../mpi/MpiProcess.h:69:31: warning: comparison of integer expressions of different signedness: 'MolDS_mpi::molds_mpi_int' {aka 'long int'} and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] 69 | for(molds_mpi_int i=0; irequiresVdWSCF = requires;} + | ^~~~~~~~ +In file included from /usr/include/boost/smart_ptr/detail/requires_cxx11.hpp:9, + from /usr/include/boost/smart_ptr/shared_ptr.hpp:17, + from /usr/include/boost/shared_ptr.hpp:17, + from /usr/include/boost/format/alt_sstream.hpp:22, + from /usr/include/boost/format/internals.hpp:24, + from /usr/include/boost/format.hpp:38, + from zindo/ZindoS.cpp:30: +/usr/include/boost/bind.hpp:36:1: note: '#pragma message: The practice of declaring the Bind placeholders (_1, _2, ...) in the global namespace is deprecated. Please use + using namespace boost::placeholders, or define BOOST_BIND_GLOBAL_PLACEHOLDERS to retain the current behavior.' + 36 | BOOST_PRAGMA_MESSAGE( + | ^~~~~~~~~~~~~~~~~~~~ cndo/../mpi/MpiProcess.h: In instantiation of 'void MolDS_mpi::MpiProcess::Send(int, int, const T*, MolDS_mpi::molds_mpi_int) [with T = double; MolDS_mpi::molds_mpi_int = long int]': cndo/../mpi/AsyncCommunicator.h:38:58: required from 'void MolDS_mpi::AsyncCommunicator::Run() [with T = double]' 38 | MolDS_mpi::MpiProcess::GetInstance()->Send(mInfo.dest, @@ -1940,36 +1997,6 @@ cndo/../mpi/MpiProcess.h:177:41: warning: narrowing conversion of 'num' from 'MolDS_mpi::molds_mpi_int' {aka 'long int'} to 'int' [-Wnarrowing] 177 | Chunk chunk = {origianlTag, 0, num}; | ^~~ -mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/MC.o mc/MC.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -fopenmp -c -In file included from /usr/include/boost/smart_ptr/detail/requires_cxx11.hpp:9, - from /usr/include/boost/smart_ptr/shared_ptr.hpp:17, - from /usr/include/boost/shared_ptr.hpp:17, - from /usr/include/boost/format/alt_sstream.hpp:22, - from /usr/include/boost/format/internals.hpp:24, - from /usr/include/boost/format.hpp:38, - from zindo/ZindoS.cpp:30: -/usr/include/boost/bind.hpp:36:1: note: '#pragma message: The practice of declaring the Bind placeholders (_1, _2, ...) in the global namespace is deprecated. Please use + using namespace boost::placeholders, or define BOOST_BIND_GLOBAL_PLACEHOLDERS to retain the current behavior.' - 36 | BOOST_PRAGMA_MESSAGE( - | ^~~~~~~~~~~~~~~~~~~~ -cndo/../mpi/MpiProcess.h: In instantiation of 'void MolDS_mpi::MpiProcess::SplitMessage2Chunks(std::vector&, int, T*, MolDS_mpi::molds_mpi_int) const [with T = const double; MolDS_mpi::molds_mpi_int = long int]': -cndo/../mpi/MpiProcess.h:39:32: required from 'void MolDS_mpi::MpiProcess::Send(int, int, const T*, MolDS_mpi::molds_mpi_int) [with T = double; MolDS_mpi::molds_mpi_int = long int]' - 39 | this->SplitMessage2Chunks(chunks, tag, values, num); - | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~ -cndo/../mpi/AsyncCommunicator.h:38:58: required from 'void MolDS_mpi::AsyncCommunicator::Run() [with T = double]' - 38 | MolDS_mpi::MpiProcess::GetInstance()->Send(mInfo.dest, - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~ - 39 | mInfo.tag, - | ~~~~~~~~~~ - 40 | reinterpret_cast(mInfo.vectorPtr), - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 41 | mInfo.num); - | ~~~~~~~~~~ -cndo/Cndo2.cpp:1446:50: required from here - 1446 | boost::thread communicationThread( boost::bind(&MolDS_mpi::AsyncCommunicator::Run, &asyncCommunicator) ); - | ~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -cndo/../mpi/MpiProcess.h:177:41: warning: narrowing conversion of 'num' from 'MolDS_mpi::molds_mpi_int' {aka 'long int'} to 'int' [-Wnarrowing] - 177 | Chunk chunk = {origianlTag, 0, num}; - | ^~~ 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); @@ -2155,27 +2182,29 @@ zindo/ZindoS.cpp:3819:31: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 3819 | catch(MolDSException ex){ | ^~ -In file included from /usr/include/boost/smart_ptr/detail/requires_cxx11.hpp:9, - from /usr/include/boost/smart_ptr/shared_ptr.hpp:17, - from /usr/include/boost/shared_ptr.hpp:17, - from /usr/include/boost/format/alt_sstream.hpp:22, - from /usr/include/boost/format/internals.hpp:24, - from /usr/include/boost/format.hpp:38, - from mndo/Mndo.cpp:28: -/usr/include/boost/bind.hpp:36:1: note: '#pragma message: The practice of declaring the Bind placeholders (_1, _2, ...) in the global namespace is deprecated. Please use + using namespace boost::placeholders, or define BOOST_BIND_GLOBAL_PLACEHOLDERS to retain the current behavior.' - 36 | BOOST_PRAGMA_MESSAGE( - | ^~~~~~~~~~~~~~~~~~~~ -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){ - | ^~ +cndo/../mpi/MpiProcess.h: In instantiation of 'void MolDS_mpi::MpiProcess::SplitMessage2Chunks(std::vector&, int, T*, MolDS_mpi::molds_mpi_int) const [with T = const double; MolDS_mpi::molds_mpi_int = long int]': +cndo/../mpi/MpiProcess.h:39:32: required from 'void MolDS_mpi::MpiProcess::Send(int, int, const T*, MolDS_mpi::molds_mpi_int) [with T = double; MolDS_mpi::molds_mpi_int = long int]' + 39 | this->SplitMessage2Chunks(chunks, tag, values, num); + | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~ +cndo/../mpi/AsyncCommunicator.h:38:58: required from 'void MolDS_mpi::AsyncCommunicator::Run() [with T = double]' + 38 | MolDS_mpi::MpiProcess::GetInstance()->Send(mInfo.dest, + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~ + 39 | mInfo.tag, + | ~~~~~~~~~~ + 40 | reinterpret_cast(mInfo.vectorPtr), + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 41 | mInfo.num); + | ~~~~~~~~~~ +cndo/Cndo2.cpp:1446:50: required from here + 1446 | boost::thread communicationThread( boost::bind(&MolDS_mpi::AsyncCommunicator::Run, &asyncCommunicator) ); + | ~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +cndo/../mpi/MpiProcess.h:177:41: warning: narrowing conversion of 'num' from 'MolDS_mpi::molds_mpi_int' {aka 'long int'} to 'int' [-Wnarrowing] + 177 | Chunk chunk = {origianlTag, 0, num}; + | ^~~ +pm3/Pm3Pddg.cpp: In member function 'virtual double MolDS_pm3::Pm3Pddg::GetDiatomCoreRepulsion2ndDerivative(int, int, MolDS_base::CartesianType, MolDS_base::CartesianType) const': +pm3/Pm3Pddg.cpp:213:11: warning: unused variable 'pddgExponent' [-Wunused-variable] + 213 | double pddgExponent = -10.0; + | ^~~~~~~~~~~~ In file included from zindo/ZindoS.cpp:36: zindo/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Free(T*****, size_t, size_t, size_t, size_t) const [with T = double; size_t = long unsigned int]': zindo/ZindoS.cpp:93:49: required from here @@ -2224,13 +2253,6 @@ zindo/../base/MallocerFreer.h:122:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 122 | 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(); - | ^~~~~~~~~~~~ In file included from zindo/ZindoS.cpp:39: zindo/../mpi/MpiProcess.h: In instantiation of 'void MolDS_mpi::MpiProcess::Recv(int, int, T*, MolDS_mpi::molds_mpi_int) [with T = double; MolDS_mpi::molds_mpi_int = long int]': zindo/ZindoS.cpp:1267:52: required from here @@ -2239,9 +2261,6 @@ zindo/../mpi/MpiProcess.h:54:31: warning: comparison of integer expressions of different signedness: 'MolDS_mpi::molds_mpi_int' {aka 'long int'} and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] 54 | for(molds_mpi_int i=0; iSend(dest, tag, &this->electronicTransitionDipoleMoments[k][0][0], numTransported); @@ -2249,9 +2268,6 @@ zindo/../mpi/MpiProcess.h:40:31: warning: comparison of integer expressions of different signedness: 'MolDS_mpi::molds_mpi_int' {aka 'long int'} and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] 40 | for(molds_mpi_int i=0; iBroadcast(&this->electronicTransitionDipoleMoments[0][0][0], numTransported, root); @@ -2259,10 +2275,102 @@ zindo/../mpi/MpiProcess.h:69:31: warning: comparison of integer expressions of different signedness: 'MolDS_mpi::molds_mpi_int' {aka 'long int'} and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] 69 | for(molds_mpi_int i=0; i, &asyncCommunicator) ); + | ~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +zindo/../mpi/AsyncCommunicator.h:62:43: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] + 62 | catch(MolDS_base::MolDSException ex){ + | ^~ +zindo/../mpi/AsyncCommunicator.h:32:11: warning: unused variable 'mpiRank' [-Wunused-variable] + 32 | int mpiRank = MolDS_mpi::MpiProcess::GetInstance()->GetRank(); + | ^~~~~~~ +zindo/../mpi/MpiProcess.h: In instantiation of 'void MolDS_mpi::MpiProcess::AllReduce(T*, MolDS_mpi::molds_mpi_int, Op) [with T = double; Op = std::plus; MolDS_mpi::molds_mpi_int = long int]': +zindo/ZindoS.cpp:3843:51: required from here + 3843 | MolDS_mpi::MpiProcess::GetInstance()->AllReduce(&this->matrixForce[0][0][0], numTransported, std::plus()); + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +zindo/../mpi/MpiProcess.h:110:40: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] + 110 | catch(MolDS_base::MolDSException ex){ + | ^~ +zindo/../mpi/MpiProcess.h: In instantiation of 'void MolDS_mpi::MpiProcess::SplitMessage2Chunks(std::vector&, int, T*, MolDS_mpi::molds_mpi_int) const [with T = double; MolDS_mpi::molds_mpi_int = long int]': +zindo/../mpi/MpiProcess.h:53:32: required from 'void MolDS_mpi::MpiProcess::Recv(int, int, T*, MolDS_mpi::molds_mpi_int) [with T = double; MolDS_mpi::molds_mpi_int = long int]' + 53 | this->SplitMessage2Chunks(chunks, tag, values, num); + | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~ +zindo/ZindoS.cpp:1267:52: required from here + 1267 | MolDS_mpi::MpiProcess::GetInstance()->Recv(source, tag, &this->electronicTransitionDipoleMoments[k][0][0], numTransported); + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +zindo/../mpi/MpiProcess.h:177:41: warning: narrowing conversion of 'num' from 'MolDS_mpi::molds_mpi_int' {aka 'long int'} to 'int' [-Wnarrowing] + 177 | Chunk chunk = {origianlTag, 0, num}; + | ^~~ +zindo/../mpi/MpiProcess.h: In instantiation of 'void MolDS_mpi::MpiProcess::SplitMessage2Chunks(std::vector&, int, T*, MolDS_mpi::molds_mpi_int) const [with T = const double; MolDS_mpi::molds_mpi_int = long int]': +zindo/../mpi/MpiProcess.h:39:32: required from 'void MolDS_mpi::MpiProcess::Send(int, int, const T*, MolDS_mpi::molds_mpi_int) [with T = double; MolDS_mpi::molds_mpi_int = long int]' + 39 | this->SplitMessage2Chunks(chunks, tag, values, num); + | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~ +zindo/ZindoS.cpp:1276:52: required from here + 1276 | MolDS_mpi::MpiProcess::GetInstance()->Send(dest, tag, &this->electronicTransitionDipoleMoments[k][0][0], numTransported); + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +zindo/../mpi/MpiProcess.h:177:41: warning: narrowing conversion of 'num' from 'MolDS_mpi::molds_mpi_int' {aka 'long int'} to 'int' [-Wnarrowing] + 177 | Chunk chunk = {origianlTag, 0, num}; + | ^~~ +zindo/../mpi/MpiProcess.h: In instantiation of 'void MolDS_mpi::MpiProcess::AllReduce(const T*, MolDS_mpi::molds_mpi_int, T*, Op) [with T = double; Op = std::plus; MolDS_mpi::molds_mpi_int = long int]': +zindo/../mpi/MpiProcess.h:105:25: required from 'void MolDS_mpi::MpiProcess::AllReduce(T*, MolDS_mpi::molds_mpi_int, Op) [with T = double; Op = std::plus; MolDS_mpi::molds_mpi_int = long int]' + 105 | this->AllReduce(values, num, tmpValues, op); + | ~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~ +zindo/ZindoS.cpp:3843:51: required from here + 3843 | MolDS_mpi::MpiProcess::GetInstance()->AllReduce(&this->matrixForce[0][0][0], numTransported, std::plus()); + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +zindo/../mpi/MpiProcess.h:92:31: warning: comparison of integer expressions of different signedness: 'MolDS_mpi::molds_mpi_int' {aka 'long int'} and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] + 92 | for(molds_mpi_int i=0; irequiresVdWSCF = 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 rpmd/RPMD.cpp:38: +rpmd/../base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;} | ^~~~~~~~ +mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Optimizer.o optimization/Optimizer.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -fopenmp -c +In file included from /usr/include/boost/smart_ptr/detail/requires_cxx11.hpp:9, + from /usr/include/boost/smart_ptr/shared_ptr.hpp:17, + from /usr/include/boost/shared_ptr.hpp:17, + from /usr/include/boost/format/alt_sstream.hpp:22, + from /usr/include/boost/format/internals.hpp:24, + from /usr/include/boost/format.hpp:38, + from mndo/Mndo.cpp:28: +/usr/include/boost/bind.hpp:36:1: note: '#pragma message: The practice of declaring the Bind placeholders (_1, _2, ...) in the global namespace is deprecated. Please use + using namespace boost::placeholders, or define BOOST_BIND_GLOBAL_PLACEHOLDERS to retain the current behavior.' + 36 | BOOST_PRAGMA_MESSAGE( + | ^~~~~~~~~~~~~~~~~~~~ +mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/ConjugateGradient.o optimization/ConjugateGradient.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -fopenmp -c +mndo/Mndo.cpp: In member function 'virtual double MolDS_mndo::Mndo::GetMolecularIntegralElement(int, int, int, int, const MolDS_base::Molecule&, const double* const*, const double* const*) const': +mndo/Mndo.cpp:730:37: warning: unused variable 'orbitalSigma' [-Wunused-variable] + 730 | OrbitalType orbitalSigma = atomB.GetValence(sigma-firstAOIndexB); + | ^~~~~~~~~~~~ +mndo/Mndo.cpp: In member function 'virtual void MolDS_mndo::Mndo::CalcCISMatrix(double**) const': +mndo/Mndo.cpp:885:46: warning: unused variable 'orbitalSigma' [-Wunused-variable] + 885 | OrbitalType orbitalSigma = atomB.GetValence(sigma-firstAOIndexB); + | ^~~~~~~~~~~~ +mndo/Mndo.cpp:969:31: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] + 969 | catch(MolDSException ex){ + | ^~ +mndo/Mndo.cpp: In member function 'void MolDS_mndo::Mndo::CalcHessianSCF(double**, bool) const': +mndo/Mndo.cpp:1839:20: warning: unused variable 'firstAOIndexA' [-Wunused-variable] + 1839 | int firstAOIndexA = atomA.GetFirstAOIndex(); + | ^~~~~~~~~~~~~ +mndo/Mndo.cpp:1840:20: warning: unused variable 'lastAOIndexA' [-Wunused-variable] + 1840 | int lastAOIndexA = atomA.GetLastAOIndex(); + | ^~~~~~~~~~~~ +mndo/Mndo.cpp:1932:31: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] + 1932 | catch(MolDSException ex){ + | ^~ +mndo/Mndo.cpp:1962:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] + 1962 | catch(MolDSException ex){ + | ^~ mndo/Mndo.cpp: In member function 'void MolDS_mndo::Mndo::CalcOrbitalElectronPopulation1stDerivatives(double****) const': mndo/Mndo.cpp:2022:36: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] 2022 | for(int k=0; k, &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(); - | ^~~~~~~ mndo/Mndo.cpp: In member function 'void MolDS_mndo::Mndo::SolveCPHF(double**, const std::vector&, const std::vector&) const': mndo/Mndo.cpp:2090:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 2090 | catch(MolDSException ex){ @@ -2299,13 +2396,6 @@ mndo/Mndo.cpp:2194:20: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] 2194 | if(i; MolDS_mpi::molds_mpi_int = long int]': -zindo/ZindoS.cpp:3843:51: required from here - 3843 | MolDS_mpi::MpiProcess::GetInstance()->AllReduce(&this->matrixForce[0][0][0], numTransported, std::plus()); - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -zindo/../mpi/MpiProcess.h:110:40: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] - 110 | catch(MolDS_base::MolDSException ex){ - | ^~ mndo/Mndo.cpp:2280:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 2280 | catch(MolDSException ex){ | ^~ @@ -2361,7 +2451,6 @@ mndo/Mndo.cpp:3693:8: warning: unused variable 'mpiHeadRank' [-Wunused-variable] 3693 | int mpiHeadRank = MolDS_mpi::MpiProcess::GetInstance()->GetHeadRank(); | ^~~~~~~~~~~ -mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/RPMD.o rpmd/RPMD.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -fopenmp -c 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){ @@ -2370,42 +2459,21 @@ 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 md/MD.cpp:38: -md/../base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] +mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/SteepestDescent.o optimization/SteepestDescent.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -fopenmp -c +md/MD.cpp: In member function 'void MolDS_md::MD::DoMD()': +md/MD.cpp:81:11: warning: unused variable 'time' [-Wunused-variable] + 81 | double time = 0.0; + | ^~~~ +md/MD.cpp: In member function 'void MolDS_md::MD::CheckEnableTheoryType(MolDS_base::TheoryType)': +md/MD.cpp:244:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] + 244 | for(int i=0; ienableTheoryTypes.size();i++){ + | ~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +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;} | ^~~~~~~~ -zindo/../mpi/MpiProcess.h: In instantiation of 'void MolDS_mpi::MpiProcess::SplitMessage2Chunks(std::vector&, int, T*, MolDS_mpi::molds_mpi_int) const [with T = double; MolDS_mpi::molds_mpi_int = long int]': -zindo/../mpi/MpiProcess.h:53:32: required from 'void MolDS_mpi::MpiProcess::Recv(int, int, T*, MolDS_mpi::molds_mpi_int) [with T = double; MolDS_mpi::molds_mpi_int = long int]' - 53 | this->SplitMessage2Chunks(chunks, tag, values, num); - | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~ -zindo/ZindoS.cpp:1267:52: required from here - 1267 | MolDS_mpi::MpiProcess::GetInstance()->Recv(source, tag, &this->electronicTransitionDipoleMoments[k][0][0], numTransported); - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -zindo/../mpi/MpiProcess.h:177:41: warning: narrowing conversion of 'num' from 'MolDS_mpi::molds_mpi_int' {aka 'long int'} to 'int' [-Wnarrowing] - 177 | Chunk chunk = {origianlTag, 0, num}; - | ^~~ -zindo/../mpi/MpiProcess.h: In instantiation of 'void MolDS_mpi::MpiProcess::SplitMessage2Chunks(std::vector&, int, T*, MolDS_mpi::molds_mpi_int) const [with T = const double; MolDS_mpi::molds_mpi_int = long int]': -zindo/../mpi/MpiProcess.h:39:32: required from 'void MolDS_mpi::MpiProcess::Send(int, int, const T*, MolDS_mpi::molds_mpi_int) [with T = double; MolDS_mpi::molds_mpi_int = long int]' - 39 | this->SplitMessage2Chunks(chunks, tag, values, num); - | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~ -zindo/ZindoS.cpp:1276:52: required from here - 1276 | MolDS_mpi::MpiProcess::GetInstance()->Send(dest, tag, &this->electronicTransitionDipoleMoments[k][0][0], numTransported); - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -zindo/../mpi/MpiProcess.h:177:41: warning: narrowing conversion of 'num' from 'MolDS_mpi::molds_mpi_int' {aka 'long int'} to 'int' [-Wnarrowing] - 177 | Chunk chunk = {origianlTag, 0, num}; - | ^~~ -zindo/../mpi/MpiProcess.h: In instantiation of 'void MolDS_mpi::MpiProcess::AllReduce(const T*, MolDS_mpi::molds_mpi_int, T*, Op) [with T = double; Op = std::plus; MolDS_mpi::molds_mpi_int = long int]': -zindo/../mpi/MpiProcess.h:105:25: required from 'void MolDS_mpi::MpiProcess::AllReduce(T*, MolDS_mpi::molds_mpi_int, Op) [with T = double; Op = std::plus; MolDS_mpi::molds_mpi_int = long int]' - 105 | this->AllReduce(values, num, tmpValues, op); - | ~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~ -zindo/ZindoS.cpp:3843:51: required from here - 3843 | MolDS_mpi::MpiProcess::GetInstance()->AllReduce(&this->matrixForce[0][0][0], numTransported, std::plus()); - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -zindo/../mpi/MpiProcess.h:92:31: warning: comparison of integer expressions of different signedness: 'MolDS_mpi::molds_mpi_int' {aka 'long int'} and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] - 92 | for(molds_mpi_int i=0; irequiresVdWSCF = requires;} | ^~~~~~~~ In file included from mndo/Mndo.cpp:34: @@ -2563,10 +2631,20 @@ mndo/../mpi/AsyncCommunicator.h:32:11: warning: unused variable 'mpiRank' [-Wunused-variable] 32 | int mpiRank = MolDS_mpi::MpiProcess::GetInstance()->GetRank(); | ^~~~~~~ -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; - | ^~~~~~~~~~~~ +rpmd/RPMD.cpp: In member function 'void MolDS_rpmd::RPMD::DoRPMD(const MolDS_base::Molecule&)': +rpmd/RPMD.cpp:169:11: warning: unused variable 'kB' [-Wunused-variable] + 169 | double kB = Parameters::GetInstance()->GetBoltzmann(); + | ^~ +rpmd/RPMD.cpp:171:8: warning: unused variable 'numAtom' [-Wunused-variable] + 171 | int numAtom = refferenceMolecule.GetNumberAtoms(); + | ^~~~~~~ +rpmd/RPMD.cpp: In member function 'void MolDS_rpmd::RPMD::CheckEnableTheoryType(MolDS_base::TheoryType, int)': +rpmd/RPMD.cpp:347:21: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] + 347 | for(int i=0; ienableGroundStateTheoryTypes.size();i++){ + | ~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +rpmd/RPMD.cpp:355:21: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] + 355 | for(int i=0; ienableExcitedStateTheoryTypes.size();i++){ + | ~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ mndo/../mpi/MpiProcess.h: In instantiation of 'void MolDS_mpi::MpiProcess::SplitMessage2Chunks(std::vector&, int, T*, MolDS_mpi::molds_mpi_int) const [with T = double; MolDS_mpi::molds_mpi_int = long int]': mndo/../mpi/MpiProcess.h:53:32: required from 'void MolDS_mpi::MpiProcess::Recv(int, int, T*, MolDS_mpi::molds_mpi_int) [with T = double; MolDS_mpi::molds_mpi_int = long int]' 53 | this->SplitMessage2Chunks(chunks, tag, values, num); @@ -2597,57 +2675,6 @@ mndo/../mpi/MpiProcess.h:92:31: warning: comparison of integer expressions of different signedness: 'MolDS_mpi::molds_mpi_int' {aka 'long int'} and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] 92 | for(molds_mpi_int i=0; irequiresVdWSCF = requires;} - | ^~~~~~~~ -mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Optimizer.o optimization/Optimizer.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -fopenmp -c -md/MD.cpp: In member function 'void MolDS_md::MD::DoMD()': -md/MD.cpp:81:11: warning: unused variable 'time' [-Wunused-variable] - 81 | double time = 0.0; - | ^~~~ -md/MD.cpp: In member function 'void MolDS_md::MD::CheckEnableTheoryType(MolDS_base::TheoryType)': -md/MD.cpp:244:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] - 244 | for(int i=0; ienableTheoryTypes.size();i++){ - | ~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/ConjugateGradient.o optimization/ConjugateGradient.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -fopenmp -c -In file included from nasco/NASCO.cpp:38: -nasco/../base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] - 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;} - | ^~~~~~~~ -mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/SteepestDescent.o optimization/SteepestDescent.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -fopenmp -c -In file included from optimization/Optimizer.cpp:39: -optimization/../base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] - 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;} - | ^~~~~~~~ -mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/BFGS.o optimization/BFGS.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -fopenmp -c -In file included from optimization/ConjugateGradient.cpp:38: -optimization/../base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] - 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;} - | ^~~~~~~~ -rpmd/RPMD.cpp: In member function 'void MolDS_rpmd::RPMD::DoRPMD(const MolDS_base::Molecule&)': -rpmd/RPMD.cpp:169:11: warning: unused variable 'kB' [-Wunused-variable] - 169 | double kB = Parameters::GetInstance()->GetBoltzmann(); - | ^~ -rpmd/RPMD.cpp:171:8: warning: unused variable 'numAtom' [-Wunused-variable] - 171 | int numAtom = refferenceMolecule.GetNumberAtoms(); - | ^~~~~~~ -rpmd/RPMD.cpp: In member function 'void MolDS_rpmd::RPMD::CheckEnableTheoryType(MolDS_base::TheoryType, int)': -rpmd/RPMD.cpp:347:21: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] - 347 | for(int i=0; ienableGroundStateTheoryTypes.size();i++){ - | ~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -rpmd/RPMD.cpp:355:21: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] - 355 | for(int i=0; ienableExcitedStateTheoryTypes.size();i++){ - | ~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -In file included from 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 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;} - | ^~~~~~~~ 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){ @@ -2667,6 +2694,11 @@ 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/SteepestDescent.cpp:38: +optimization/../base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] + 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;} + | ^~~~~~~~ +mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/BFGS.o optimization/BFGS.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -fopenmp -c optimization/Optimizer.cpp: In member function 'void MolDS_optimization::Optimizer::CheckEnableTheoryType(MolDS_base::TheoryType) const': optimization/Optimizer.cpp:118:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] 118 | for(int i=0; ienableTheoryTypes.size();i++){ @@ -2683,6 +2715,11 @@ optimization/../base/MallocerFreer.h:77:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 77 | catch(MolDSException ex){ | ^~ +In file included from optimization/BFGS.cpp:43: +optimization/../base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] + 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;} + | ^~~~~~~~ +mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/GEDIIS.o optimization/GEDIIS.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -fopenmp -c 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){ @@ -2702,7 +2739,6 @@ optimization/BFGS.cpp:476:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 476 | catch(MolDSException ex) | ^~ -mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/GEDIIS.o optimization/GEDIIS.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -fopenmp -c In file included from optimization/BFGS.cpp:37: optimization/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T***, size_t, size_t) const [with T = double; size_t = long unsigned int]': optimization/BFGS.cpp:130:43: required from here @@ -2717,6 +2753,15 @@ | ^~~~~~~~ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/OptimizerFactory.o base/factories/OptimizerFactory.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -fopenmp -c mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/MolDS.o base/MolDS.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -fopenmp -c +mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Main.o Main.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -fopenmp -c +In file included from base/factories/OptimizerFactory.cpp:36: +base/factories/../Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] + 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;} + | ^~~~~~~~ +In file included from base/MolDS.cpp:44: +base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] + 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;} + | ^~~~~~~~ optimization/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){ @@ -2754,11 +2799,6 @@ optimization/../base/MallocerFreer.h:77:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 77 | catch(MolDSException ex){ | ^~ -In file included from base/factories/OptimizerFactory.cpp:36: -base/factories/../Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] - 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;} - | ^~~~~~~~ -mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Main.o Main.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -fopenmp -c 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] @@ -2916,10 +2956,6 @@ cndo/Cndo2.cpp:2148:19: note: 'pOrbital' was declared here 2148 | OrbitalType pOrbital; | ^~~~~~~~ -In file included from base/MolDS.cpp:44: -base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat] - 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;} - | ^~~~~~~~ base/MolDS.cpp: In member function 'void MolDS_base::MolDS::Run(int, char**)': base/MolDS.cpp:73:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 73 | catch(MolDSException ex){ @@ -4505,7 +4541,7 @@ < Error: -1.678035e-07 -4.566203e-06 > Error: -1.678035e-07 -4.566202e-06 < Error: -1.885590e-07 -5.130991e-06 -> Error: -1.885590e-07 -5.130993e-06 +> Error: -1.885590e-07 -5.130992e-06 @@ -4817,10 +4853,8 @@ OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3pddg_opt_steepest.in > temp.dat command: diff c2h6_pm3pddg_opt_steepest.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] -< Energy difference: -1.431517e-06 [a.u.] -> Energy difference: -1.431516e-06 [a.u.] < Energy difference: -9.285132e-07 [a.u.] -> Energy difference: -9.285134e-07 [a.u.] +> Energy difference: -9.285131e-07 [a.u.] @@ -4829,8 +4863,10 @@ OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_pm3pddg_opt_steepest.in > temp.dat command: diff c2h6_pm3pddg_opt_steepest.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] -< 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 +< Energy difference: -1.431517e-06 [a.u.] +> Energy difference: -1.431516e-06 [a.u.] @@ -4897,6 +4933,10 @@ command: diff c2h6_pm3pddg_opt_bfgs.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] > Initial trust radius: 0.300000 > Max size of the optimization step: 0.300000 +< actual energy change = -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.] @@ -4949,8 +4989,14 @@ OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3pddg_opt_gediis.in > temp.dat command: diff c2h6_pm3pddg_opt_gediis.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] +< 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): -1.016516e-05 1.372784e-02 -1.345887e-03 1.379366e-02 -2.583727e-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 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.] @@ -5377,22 +5423,22 @@ < ./molds(main+0x6e2) [0x5f2ff6] < /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xed) [0x7f234416d76d] < ./molds() [0x48f4f9] -> ../src/molds(+0x3171b) [0x563cdcb5f71b] -> ../src/molds(+0x31831) [0x563cdcb5f831] -> ../src/molds(+0x15782) [0x563cdcb43782] -> ../src/molds(+0x4bda0) [0x563cdcb79da0] -> ../src/molds(+0x846cb) [0x563cdcbb26cb] -> ../src/molds(+0x84a78) [0x563cdcbb2a78] -> ../src/molds(+0xe35a9) [0x563cdcc115a9] -> ../src/molds(+0xe39e4) [0x563cdcc119e4] -> ../src/molds(+0xe2d7a) [0x563cdcc10d7a] -> ../src/molds(+0xeb0e9) [0x563cdcc190e9] -> ../src/molds(+0x1079fb) [0x563cdcc359fb] -> ../src/molds(+0x108160) [0x563cdcc36160] -> ../src/molds(+0x2fbd1) [0x563cdcb5dbd1] -> /lib/x86_64-linux-gnu/libc.so.6(+0x29d68) [0x7f5751433d68] -> /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0x85) [0x7f5751433e25] -> ../src/molds(+0x2fca1) [0x563cdcb5dca1] +> ../src/molds(+0x3171b) [0x558df6eb271b] +> ../src/molds(+0x31831) [0x558df6eb2831] +> ../src/molds(+0x15782) [0x558df6e96782] +> ../src/molds(+0x4bda0) [0x558df6eccda0] +> ../src/molds(+0x846cb) [0x558df6f056cb] +> ../src/molds(+0x84a78) [0x558df6f05a78] +> ../src/molds(+0xe35a9) [0x558df6f645a9] +> ../src/molds(+0xe39e4) [0x558df6f649e4] +> ../src/molds(+0xe2d7a) [0x558df6f63d7a] +> ../src/molds(+0xeb0e9) [0x558df6f6c0e9] +> ../src/molds(+0x1079fb) [0x558df6f889fb] +> ../src/molds(+0x108160) [0x558df6f89160] +> ../src/molds(+0x2fbd1) [0x558df6eb0bd1] +> /lib/x86_64-linux-gnu/libc.so.6(+0x29d68) [0x7f53eb233d68] +> /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0x85) [0x7f53eb233e25] +> ../src/molds(+0x2fca1) [0x558df6eb0ca1] @@ -5417,22 +5463,22 @@ < ./molds(main+0x6e2) [0x5f2ff6] < /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xed) [0x7f234416d76d] < ./molds() [0x48f4f9] -> ../src/molds(+0x3171b) [0x56230674671b] -> ../src/molds(+0x31831) [0x562306746831] -> ../src/molds(+0x15782) [0x56230672a782] -> ../src/molds(+0x4bda0) [0x562306760da0] -> ../src/molds(+0x846cb) [0x5623067996cb] -> ../src/molds(+0x84a78) [0x562306799a78] -> ../src/molds(+0xe35a9) [0x5623067f85a9] -> ../src/molds(+0xe39e4) [0x5623067f89e4] -> ../src/molds(+0xe2d7a) [0x5623067f7d7a] -> ../src/molds(+0xeb0e9) [0x5623068000e9] -> ../src/molds(+0x1079fb) [0x56230681c9fb] -> ../src/molds(+0x108160) [0x56230681d160] -> ../src/molds(+0x2fbd1) [0x562306744bd1] -> /lib/x86_64-linux-gnu/libc.so.6(+0x29d68) [0x7fd33ec33d68] -> /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0x85) [0x7fd33ec33e25] -> ../src/molds(+0x2fca1) [0x562306744ca1] +> ../src/molds(+0x3171b) [0x55bdcc32771b] +> ../src/molds(+0x31831) [0x55bdcc327831] +> ../src/molds(+0x15782) [0x55bdcc30b782] +> ../src/molds(+0x4bda0) [0x55bdcc341da0] +> ../src/molds(+0x846cb) [0x55bdcc37a6cb] +> ../src/molds(+0x84a78) [0x55bdcc37aa78] +> ../src/molds(+0xe35a9) [0x55bdcc3d95a9] +> ../src/molds(+0xe39e4) [0x55bdcc3d99e4] +> ../src/molds(+0xe2d7a) [0x55bdcc3d8d7a] +> ../src/molds(+0xeb0e9) [0x55bdcc3e10e9] +> ../src/molds(+0x1079fb) [0x55bdcc3fd9fb] +> ../src/molds(+0x108160) [0x55bdcc3fe160] +> ../src/molds(+0x2fbd1) [0x55bdcc325bd1] +> /lib/x86_64-linux-gnu/libc.so.6(+0x29d68) [0x7fa944033d68] +> /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0x85) [0x7fa944033e25] +> ../src/molds(+0x2fca1) [0x55bdcc325ca1] @@ -5459,8 +5505,8 @@ dh_gencontrol dh_md5sums dh_builddeb -dpkg-deb: building package 'molds' in '../molds_0.3.1-2_amd64.deb'. dpkg-deb: building package 'molds-dbgsym' in '../molds-dbgsym_0.3.1-2_amd64.deb'. +dpkg-deb: building package 'molds' in '../molds_0.3.1-2_amd64.deb'. dpkg-genbuildinfo --build=binary -O../molds_0.3.1-2_amd64.buildinfo dpkg-genchanges --build=binary -O../molds_0.3.1-2_amd64.changes dpkg-genchanges: info: binary-only upload (no source code included) @@ -5468,12 +5514,14 @@ 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/610921/tmp/hooks/B01_cleanup starting +I: user script /srv/workspace/pbuilder/610921/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/1189754 and its subdirectories -I: Current time: Wed Dec 4 19:17:47 -12 2024 -I: pbuilder-time-stamp: 1733383067 +I: removing directory /srv/workspace/pbuilder/610921 and its subdirectories +I: Current time: Thu Jan 8 03:45:40 +14 2026 +I: pbuilder-time-stamp: 1767793540