Diff of the two buildlogs:
--
--- b1/build.log 2025-02-11 13:09:34.055139060 +0000
+++ b2/build.log 2025-02-11 13:12:44.646609591 +0000
@@ -1,6 +1,6 @@
I: pbuilder: network access will be disabled during build
-I: Current time: Tue Feb 11 01:06:37 -12 2025
-I: pbuilder-time-stamp: 1739279197
+I: Current time: Tue Mar 17 09:32:38 +14 2026
+I: pbuilder-time-stamp: 1773689558
I: Building the build Environment
I: extracting base tarball [/var/cache/pbuilder/trixie-reproducible-base.tgz]
I: copying local configuration
@@ -26,52 +26,84 @@
dpkg-source: info: applying fix-ftbfs-with-GCC-4.9.patch
I: Not using root during the build.
I: Installing the build-deps
-I: user script /srv/workspace/pbuilder/1559803/tmp/hooks/D02_print_environment starting
+I: user script /srv/workspace/pbuilder/1540839/tmp/hooks/D01_modify_environment starting
+debug: Running on codethink03-arm64.
+I: Changing host+domainname to test build reproducibility
+I: Adding a custom variable just for the fun of it...
+I: Changing /bin/sh to bash
+'/bin/sh' -> '/bin/bash'
+lrwxrwxrwx 1 root root 9 Mar 16 19:32 /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/1540839/tmp/hooks/D01_modify_environment finished
+I: user script /srv/workspace/pbuilder/1540839/tmp/hooks/D02_print_environment starting
I: set
- BUILDDIR='/build/reproducible-path'
- BUILDUSERGECOS='first user,first room,first work-phone,first home-phone,first other'
- BUILDUSERNAME='pbuilder1'
- BUILD_ARCH='arm64'
- DEBIAN_FRONTEND='noninteractive'
+ BASH=/bin/sh
+ BASHOPTS=checkwinsize:cmdhist:complete_fullquote:extquote:force_fignore:globasciiranges:globskipdots:hostcomplete:interactive_comments:patsub_replacement:progcomp:promptvars:sourcepath
+ BASH_ALIASES=()
+ BASH_ARGC=()
+ BASH_ARGV=()
+ BASH_CMDS=()
+ BASH_LINENO=([0]="12" [1]="0")
+ BASH_LOADABLES_PATH=/usr/local/lib/bash:/usr/lib/bash:/opt/local/lib/bash:/usr/pkg/lib/bash:/opt/pkg/lib/bash:.
+ BASH_SOURCE=([0]="/tmp/hooks/D02_print_environment" [1]="/tmp/hooks/D02_print_environment")
+ BASH_VERSINFO=([0]="5" [1]="2" [2]="37" [3]="1" [4]="release" [5]="aarch64-unknown-linux-gnu")
+ BASH_VERSION='5.2.37(1)-release'
+ BUILDDIR=/build/reproducible-path
+ BUILDUSERGECOS='second user,second room,second work-phone,second home-phone,second other'
+ BUILDUSERNAME=pbuilder2
+ BUILD_ARCH=arm64
+ DEBIAN_FRONTEND=noninteractive
DEB_BUILD_OPTIONS='buildinfo=+all reproducible=+all parallel=12 '
- DISTRIBUTION='trixie'
- HOME='/root'
- HOST_ARCH='arm64'
+ DIRSTACK=()
+ DISTRIBUTION=trixie
+ EUID=0
+ FUNCNAME=([0]="Echo" [1]="main")
+ GROUPS=()
+ HOME=/root
+ HOSTNAME=i-capture-the-hostname
+ HOSTTYPE=aarch64
+ HOST_ARCH=arm64
IFS='
'
- INVOCATION_ID='766e80f8d9f94c91affedde33fe09d91'
- 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='1559803'
- PS1='# '
- PS2='> '
+ INVOCATION_ID=7dba6020ca414d0f81fc9bcf1da73d20
+ LANG=C
+ LANGUAGE=nl_BE:nl
+ LC_ALL=C
+ MACHTYPE=aarch64-unknown-linux-gnu
+ MAIL=/var/mail/root
+ OPTERR=1
+ OPTIND=1
+ OSTYPE=linux-gnu
+ PATH=/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path
+ PBCURRENTCOMMANDLINEOPERATION=build
+ PBUILDER_OPERATION=build
+ PBUILDER_PKGDATADIR=/usr/share/pbuilder
+ PBUILDER_PKGLIBDIR=/usr/lib/pbuilder
+ PBUILDER_SYSCONFDIR=/etc
+ PIPESTATUS=([0]="0")
+ POSIXLY_CORRECT=y
+ PPID=1540839
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.x0hVyajD/pbuilderrc_PQic --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.x0hVyajD/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'
- http_proxy='http://192.168.101.4:3128'
+ PWD=/
+ SHELL=/bin/bash
+ SHELLOPTS=braceexpand:errexit:hashall:interactive-comments:posix
+ SHLVL=3
+ SUDO_COMMAND='/usr/bin/timeout -k 24.1h 24h /usr/bin/ionice -c 3 /usr/bin/nice -n 11 /usr/bin/unshare --uts -- /usr/sbin/pbuilder --build --configfile /srv/reproducible-results/rbuild-debian/r-b-build.x0hVyajD/pbuilderrc_0FIz --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.x0hVyajD/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'
+ http_proxy=http://192.168.101.4:3128
I: uname -a
- Linux codethink04-arm64 6.1.0-31-cloud-arm64 #1 SMP Debian 6.1.128-1 (2025-02-07) aarch64 GNU/Linux
+ Linux i-capture-the-hostname 6.1.0-31-cloud-arm64 #1 SMP Debian 6.1.128-1 (2025-02-07) aarch64 GNU/Linux
I: ls -l /bin
- lrwxrwxrwx 1 root root 7 Nov 22 14:40 /bin -> usr/bin
-I: user script /srv/workspace/pbuilder/1559803/tmp/hooks/D02_print_environment finished
+ lrwxrwxrwx 1 root root 7 Nov 22 2024 /bin -> usr/bin
+I: user script /srv/workspace/pbuilder/1540839/tmp/hooks/D02_print_environment finished
-> Attempting to satisfy build-dependencies
-> Creating pbuilder-satisfydepends-dummy package
Package: pbuilder-satisfydepends-dummy
@@ -316,7 +348,7 @@
Get: 185 http://deb.debian.org/debian trixie/main arm64 libruby3.3 arm64 3.3.7-1 [6122 kB]
Get: 186 http://deb.debian.org/debian trixie/main arm64 libruby arm64 1:3.3~3.2 [5084 B]
Get: 187 http://deb.debian.org/debian trixie/main arm64 mpi-default-bin arm64 1.18 [2576 B]
-Fetched 148 MB in 1s (218 MB/s)
+Fetched 148 MB in 1s (114 MB/s)
Preconfiguring packages ...
Selecting previously unselected package readline-common.
(Reading database ...
(Reading database ... 5%
(Reading database ... 10%
(Reading database ... 15%
(Reading database ... 20%
(Reading database ... 25%
(Reading database ... 30%
(Reading database ... 35%
(Reading database ... 40%
(Reading database ... 45%
(Reading database ... 50%
(Reading database ... 55%
(Reading database ... 60%
(Reading database ... 65%
(Reading database ... 70%
(Reading database ... 75%
(Reading database ... 80%
(Reading database ... 85%
(Reading database ... 90%
(Reading database ... 95%
(Reading database ... 100%
(Reading database ... 19920 files and directories currently installed.)
@@ -929,8 +961,8 @@
Setting up tzdata (2024b-6) ...
Current default time zone: 'Etc/UTC'
-Local time is now: Tue Feb 11 13:07:09 UTC 2025.
-Universal Time is now: Tue Feb 11 13:07:09 UTC 2025.
+Local time is now: Mon Mar 16 19:33:15 UTC 2026.
+Universal Time is now: Mon Mar 16 19:33:15 UTC 2026.
Run 'dpkg-reconfigure tzdata' if you wish to change it.
Setting up libboost-atomic1.83.0:arm64 (1.83.0-4) ...
@@ -1114,7 +1146,11 @@
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/1540839/tmp/hooks/A99_set_merged_usr starting
+Not re-configuring usrmerge for trixie
+I: user script /srv/workspace/pbuilder/1540839/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
@@ -1167,23 +1203,6 @@
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/Hatom.o base/atoms/Hatom.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c
-wrappers/Blas.cpp: In member function 'void MolDS_wrappers::Blas::Dsymv(MolDS_wrappers::molds_blas_int, const double* const*, const double*, double*) const':
-wrappers/Blas.cpp:203:9: warning: unused variable 'isColumnMajorMatrixA' [-Wunused-variable]
- 203 | bool isColumnMajorMatrixA = false; // because, in general, C/C++ style is row-major.
- | ^~~~~~~~~~~~~~~~~~~~
-wrappers/Blas.cpp: In member function 'void MolDS_wrappers::Blas::Dgemmm(bool, bool, bool, MolDS_wrappers::molds_blas_int, MolDS_wrappers::molds_blas_int, MolDS_wrappers::molds_blas_int, MolDS_wrappers::molds_blas_int, double, const double* const*, const double* const*, const double* const*, double, double**) const':
-wrappers/Blas.cpp:451:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
- 451 | catch(MolDSException ex){
- | ^~
-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<double>(&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/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){
@@ -1192,6 +1211,7 @@
base/MolDSException.cpp:113:24: warning: comparison of integer expressions of different signedness: 'int' and 'const size_t' {aka 'const long unsigned int'} [-Wsign-compare]
113 | for(int i = 0; i < this->backtraceSize; i++){
| ~~^~~~~~~~~~~~~~~~~~~~~
+mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Hatom.o base/atoms/Hatom.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c
base/MolDSException.cpp: In instantiation of 'void MolDS_base::MolDSException::serialize(Archive&, unsigned int) [with Archive = boost::archive::text_oarchive]':
/usr/include/boost/serialization/access.hpp:116:20: required from 'static void boost::serialization::access::serialize(Archive&, T&, unsigned int) [with Archive = boost::archive::text_oarchive; T = MolDS_base::MolDSException]'
116 | t.serialize(ar, file_version);
@@ -1281,14 +1301,6 @@
base/MolDSException.cpp:136:21: warning: comparison of integer expressions of different signedness: 'int' and 'size_t' {aka 'long unsigned int'} [-Wsign-compare]
136 | for(int i = 0; i < this->backtraceSize; i++){
| ~~^~~~~~~~~~~~~~~~~~~~~
-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<MolDS_base::OrbitalType>::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){
@@ -1305,41 +1317,61 @@
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<char>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
- 89 | for(int n = 0; n < str.length(); n++ ){
- | ~~^~~~~~~~~~~~~~
+wrappers/Blas.cpp: In member function 'void MolDS_wrappers::Blas::Dsymv(MolDS_wrappers::molds_blas_int, const double* const*, const double*, double*) const':
+wrappers/Blas.cpp:203:9: warning: unused variable 'isColumnMajorMatrixA' [-Wunused-variable]
+ 203 | bool isColumnMajorMatrixA = false; // because, in general, C/C++ style is row-major.
+ | ^~~~~~~~~~~~~~~~~~~~
+wrappers/Blas.cpp: In member function 'void MolDS_wrappers::Blas::Dgemmm(bool, bool, bool, MolDS_wrappers::molds_blas_int, MolDS_wrappers::molds_blas_int, MolDS_wrappers::molds_blas_int, MolDS_wrappers::molds_blas_int, double, const double* const*, const double* const*, const double* const*, double, double**) const':
+wrappers/Blas.cpp:451:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
+ 451 | catch(MolDSException ex){
+ | ^~
+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<double>(&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/Hatom.cpp:35:
base/atoms/../Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat]
64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;}
| ^~~~~~~~
mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Liatom.o base/atoms/Liatom.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c
+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<char>::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/Catom.o base/atoms/Catom.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c
+base/atoms/Atom.cpp: In constructor 'MolDS_base_atoms::Atom::Atom(int)':
+base/atoms/Atom.cpp:53:20: warning: catching polymorphic type 'class std::exception' by value [-Wcatch-value=]
+ 53 | catch(exception ex){
+ | ^~
+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<MolDS_base::OrbitalType>::size_type' {aka 'long unsigned int'} and 'int' [-Wsign-compare]
+ 181 | if(this->valence.size()<=valenceIndex){
+ | ~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~
mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Natom.o base/atoms/Natom.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c
mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Oatom.o base/atoms/Oatom.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c
mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Satom.o base/atoms/Satom.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c
+mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/EnvironmentalPointCharge.o base/atoms/mm/EnvironmentalPointCharge.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c
In file included from base/atoms/Liatom.cpp:34:
base/atoms/../Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat]
64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;}
| ^~~~~~~~
-In file included from base/atoms/Natom.cpp:34:
-base/atoms/../Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat]
- 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;}
- | ^~~~~~~~
In file included from base/atoms/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;}
| ^~~~~~~~
-mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/EnvironmentalPointCharge.o base/atoms/mm/EnvironmentalPointCharge.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c
-In file included from base/atoms/Satom.cpp:34:
+In file included from base/atoms/Oatom.cpp:34:
base/atoms/../Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat]
64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;}
| ^~~~~~~~
-In file included from base/atoms/mm/EnvironmentalPointCharge.cpp:34:
-base/atoms/mm/../../Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat]
+In file included from base/atoms/Natom.cpp:34:
+base/atoms/../Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat]
64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;}
| ^~~~~~~~
-In file included from base/atoms/Oatom.cpp:34:
+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;}
| ^~~~~~~~
@@ -1348,6 +1380,15 @@
55 | for(int i=0; i<this->valence.size();i++){
| ~^~~~~~~~~~~~~~~~~~~~~
mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/AtomFactory.o base/factories/AtomFactory.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c
+mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Molecule.o base/Molecule.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c
+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<MolDS_base::OrbitalType>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
+ 56 | for(int i=0; i<this->valence.size();i++){
+ | ~^~~~~~~~~~~~~~~~~~~~~
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,
@@ -1358,106 +1399,50 @@
/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 <boost/bind/bind.hpp> + using namespace boost::placeholders, or define BOOST_BIND_GLOBAL_PLACEHOLDERS to retain the current behavior.'
36 | BOOST_PRAGMA_MESSAGE(
| ^~~~~~~~~~~~~~~~~~~~
-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<MolDS_base::OrbitalType>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
+base/atoms/Oatom.cpp: In member function 'virtual void MolDS_base_atoms::Oatom::SetAtomicParameters()':
+base/atoms/Oatom.cpp:55:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<MolDS_base::OrbitalType>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
55 | for(int i=0; i<this->valence.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<MolDS_base::OrbitalType>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
- 56 | for(int i=0; i<this->valence.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<MolDS_base::OrbitalType>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
+mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/InputParser.o base/InputParser.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c
+base/atoms/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<MolDS_base::OrbitalType>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
55 | for(int i=0; i<this->valence.size();i++){
| ~^~~~~~~~~~~~~~~~~~~~~
base/atoms/Satom.cpp: In member function 'virtual void MolDS_base_atoms::Satom::SetAtomicParameters()':
base/atoms/Satom.cpp:63:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<MolDS_base::OrbitalType>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
63 | for(int i=0; i<this->valence.size();i++){
| ~^~~~~~~~~~~~~~~~~~~~~
-mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Molecule.o base/Molecule.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c
-mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/InputParser.o base/InputParser.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c
-mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/GTOExpansionSTO.o base/GTOExpansionSTO.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c
-mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/RealSphericalHarmonicsIndex.o base/RealSphericalHarmonicsIndex.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c
-mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/MOLogger.o base/loggers/MOLogger.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c
-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<MolDS_base::OrbitalType>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
- 55 | for(int i=0; i<this->valence.size();i++){
- | ~^~~~~~~~~~~~~~~~~~~~~
-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<MolDS_base::OrbitalType>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
- 48 | for(int i=0; i<this->valence.size();i++){
- | ~^~~~~~~~~~~~~~~~~~~~~
In file included from base/Molecule.cpp:39:
base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat]
64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;}
| ^~~~~~~~
-mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/DensityLogger.o base/loggers/DensityLogger.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c
-mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/HoleDensityLogger.o base/loggers/HoleDensityLogger.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c
+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<MolDS_base::OrbitalType>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
+ 55 | for(int i=0; i<this->valence.size();i++){
+ | ~^~~~~~~~~~~~~~~~~~~~~
+mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/GTOExpansionSTO.o base/GTOExpansionSTO.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c
+mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/RealSphericalHarmonicsIndex.o base/RealSphericalHarmonicsIndex.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c
In file included from base/InputParser.cpp:40:
base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat]
64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;}
| ^~~~~~~~
+mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/MOLogger.o base/loggers/MOLogger.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c
+mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/DensityLogger.o base/loggers/DensityLogger.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c
+mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/HoleDensityLogger.o base/loggers/HoleDensityLogger.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c
mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/ParticleDensityLogger.o base/loggers/ParticleDensityLogger.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c
mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Cndo2.o cndo/Cndo2.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c
+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<MolDS_base::OrbitalType>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
+ 48 | for(int i=0; i<this->valence.size();i++){
+ | ~^~~~~~~~~~~~~~~~~~~~~
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;}
| ^~~~~~~~
-mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Indo.o indo/Indo.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c
-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 -mbranch-protection=standard -fopenmp -c
In file included from base/loggers/DensityLogger.cpp:42:
base/loggers/../Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat]
64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;}
| ^~~~~~~~
-In file included from base/loggers/ParticleDensityLogger.cpp:40:
-base/loggers/../Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat]
- 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;}
- | ^~~~~~~~
-mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/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 -mbranch-protection=standard -fopenmp -c
-mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Am1.o am1/Am1.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c
-base/InputParser.cpp: In member function 'void MolDS_base::InputParser::AddInputTermsFromString(std::vector<std::__cxx11::basic_string<char> >&, std::string) const':
-base/InputParser.cpp:446:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::__cxx11::basic_string<char>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
- 446 | for(int i=0; i<str.length(); i++){
- | ~^~~~~~~~~~~~~
-base/InputParser.cpp: In member function 'void MolDS_base::InputParser::Parse(MolDS_base::Molecule*, int, char**) const':
-base/InputParser.cpp:1187:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<std::__cxx11::basic_string<char> >::size_type' {aka 'long unsigned int'} [-Wsign-compare]
- 1187 | for(int i=0; i<inputTerms.size();i++){
- | ~^~~~~~~~~~~~~~~~~~
-base/InputParser.cpp: In member function 'void MolDS_base::InputParser::OutputCisConditions() const':
-base/InputParser.cpp:1692:21: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<int>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
- 1692 | for(int i=0; i<indeces->size(); 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<int>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
- 1825 | for(int i=0; i<moIndeces->size(); 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<int>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
- 1849 | for(int i=0; i<moIndeces->size(); 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<int>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
- 1873 | for(int i=0; i<moIndeces->size(); i++){
- | ~^~~~~~~~~~~~~~~~~~
-base/InputParser.cpp: In member function 'void MolDS_base::InputParser::OutputInputTerms(std::vector<std::__cxx11::basic_string<char> >) const':
-base/InputParser.cpp:1897:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<std::__cxx11::basic_string<char> >::size_type' {aka 'long unsigned int'} [-Wsign-compare]
- 1897 | for(int i=0; i<inputTerms.size();i++){
- | ~^~~~~~~~~~~~~~~~~~
-In file included from cndo/Cndo2.cpp:46:
-cndo/../base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat]
- 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;}
- | ^~~~~~~~
-base/loggers/MOLogger.cpp: In member function 'void MolDS_base_loggers::MOLogger::DrawMO(std::vector<int>)':
-base/loggers/MOLogger.cpp:96:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<int>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
- 96 | for(int i=0; i<moIndeces.size(); i++){
- | ~^~~~~~~~~~~~~~~~~
-base/loggers/MOLogger.cpp:135:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
- 135 | catch(MolDSException ex){
- | ^~
base/Molecule.cpp: In member function 'void MolDS_base::Molecule::Initialize()':
base/Molecule.cpp:167:20: warning: catching polymorphic type 'class std::exception' by value [-Wcatch-value=]
167 | catch(exception ex){
@@ -1519,6 +1504,7 @@
base/Molecule.cpp:606:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
606 | catch(MolDSException ex){
| ^~
+mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Indo.o indo/Indo.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c
base/Molecule.cpp: In member function 'void MolDS_base::Molecule::CalcInertiaTensor(double**, const double*)':
base/Molecule.cpp:620:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<MolDS_base_atoms::Atom*>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
620 | for(int a=0; a<this->atomVect->size(); a++){
@@ -1569,7 +1555,49 @@
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 -mbranch-protection=standard -fopenmp -c
+mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/ZindoS.o zindo/ZindoS.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c
+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/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 -mbranch-protection=standard -fopenmp -c
+mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Am1.o am1/Am1.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c
+base/InputParser.cpp: In member function 'void MolDS_base::InputParser::AddInputTermsFromString(std::vector<std::__cxx11::basic_string<char> >&, std::string) const':
+base/InputParser.cpp:446:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::__cxx11::basic_string<char>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
+ 446 | for(int i=0; i<str.length(); i++){
+ | ~^~~~~~~~~~~~~
+base/InputParser.cpp: In member function 'void MolDS_base::InputParser::Parse(MolDS_base::Molecule*, int, char**) const':
+base/InputParser.cpp:1187:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<std::__cxx11::basic_string<char> >::size_type' {aka 'long unsigned int'} [-Wsign-compare]
+ 1187 | for(int i=0; i<inputTerms.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;}
+ | ^~~~~~~~
+base/InputParser.cpp: In member function 'void MolDS_base::InputParser::OutputCisConditions() const':
+base/InputParser.cpp:1692:21: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<int>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
+ 1692 | for(int i=0; i<indeces->size(); 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<int>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
+ 1825 | for(int i=0; i<moIndeces->size(); 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<int>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
+ 1849 | for(int i=0; i<moIndeces->size(); 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<int>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
+ 1873 | for(int i=0; i<moIndeces->size(); i++){
+ | ~^~~~~~~~~~~~~~~~~~
+base/InputParser.cpp: In member function 'void MolDS_base::InputParser::OutputInputTerms(std::vector<std::__cxx11::basic_string<char> >) const':
+base/InputParser.cpp:1897:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<std::__cxx11::basic_string<char> >::size_type' {aka 'long unsigned int'} [-Wsign-compare]
+ 1897 | for(int i=0; i<inputTerms.size();i++){
+ | ~^~~~~~~~~~~~~~~~~~
+In file included from cndo/Cndo2.cpp:46:
+cndo/../base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat]
+ 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;}
+ | ^~~~~~~~
In file included from 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;}
@@ -1578,6 +1606,13 @@
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;}
| ^~~~~~~~
+base/loggers/MOLogger.cpp: In member function 'void MolDS_base_loggers::MOLogger::DrawMO(std::vector<int>)':
+base/loggers/MOLogger.cpp:96:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<int>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
+ 96 | for(int i=0; i<moIndeces.size(); i++){
+ | ~^~~~~~~~~~~~~~~~~
+base/loggers/MOLogger.cpp:135:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
+ 135 | catch(MolDSException ex){
+ | ^~
base/loggers/DensityLogger.cpp: In member function 'void MolDS_base_loggers::DensityLogger::DrawDensity(std::vector<int>) const':
base/loggers/DensityLogger.cpp:111:21: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<int>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
111 | for(int n=0; n<elecStateIndeces.size(); n++){
@@ -1597,10 +1632,6 @@
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 mndo/Mndo.cpp:43:
-mndo/../base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat]
- 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;}
- | ^~~~~~~~
In file included from 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
@@ -1635,7 +1666,6 @@
base/loggers/../MallocerFreer.h:183:22: warning: unused variable 'p2d' [-Wunused-variable]
183 | T *p1d=NULL, **p2d=NULL, ***p3d=NULL,****p4d=NULL;
| ^~~
-mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Pm3.o pm3/Pm3.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c
base/loggers/../MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T****, size_t, size_t, size_t) const [with T = double; size_t = long unsigned int]':
base/loggers/../MallocerFreer.h:156:25: required from 'void MolDS_base::MallocerFreer::Malloc(T*****, size_t, size_t, size_t, size_t) const [with T = double; size_t = long unsigned int]'
156 | this->Malloc<T>(&p3d, size1*size2, size3, size4);
@@ -1654,6 +1684,7 @@
base/loggers/../MallocerFreer.h:122:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
122 | catch(MolDSException ex){
| ^~
+mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Am1D.o am1/Am1D.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c
base/loggers/../MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T***, size_t, size_t) const [with T = double; size_t = long unsigned int]':
base/loggers/../MallocerFreer.h:111:25: required from 'void MolDS_base::MallocerFreer::Malloc(T****, size_t, size_t, size_t) const [with T = double; size_t = long unsigned int]'
111 | this->Malloc<T>(&p2d, size1*size2, size3);
@@ -1675,6 +1706,11 @@
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/Pm3.o pm3/Pm3.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c
+In file included from 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;}
+ | ^~~~~~~~
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;
@@ -1682,14 +1718,6 @@
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 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;}
- | ^~~~~~~~
am1/Am1.cpp: In member function 'virtual double MolDS_am1::Am1::GetDiatomCoreRepulsionEnergy(int, int) const':
am1/Am1.cpp:147:11: warning: unused variable 'alphaA' [-Wunused-variable]
147 | double alphaA = atomA.GetNddoAlpha(this->theory);
@@ -1711,8 +1739,25 @@
am1/Am1.cpp:221:11: warning: unused variable 'alphaB' [-Wunused-variable]
221 | double alphaB = atomB.GetNddoAlpha(this->theory);
| ^~~~~~
+In file included from am1/Am1D.cpp:35:
+am1/../base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat]
+ 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;}
+ | ^~~~~~~~
+In file included from pm3/Pm3.cpp:35:
+pm3/../base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat]
+ 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;}
+ | ^~~~~~~~
mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Pm3D.o pm3/Pm3D.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c
mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Pm3Pddg.o pm3/Pm3Pddg.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c
+mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/ElectronicStructureFactory.o base/factories/ElectronicStructureFactory.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c
+In file included from pm3/Pm3Pddg.cpp:35:
+pm3/../base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat]
+ 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;}
+ | ^~~~~~~~
+In file included from pm3/Pm3D.cpp:35:
+pm3/../base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat]
+ 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;}
+ | ^~~~~~~~
In file included from /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,
@@ -1723,7 +1768,6 @@
/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 <boost/bind/bind.hpp> + 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/ElectronicStructureFactory.o base/factories/ElectronicStructureFactory.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c
cndo/Cndo2.cpp: In member function 'void MolDS_cndo::Cndo2::CheckEnableAtomType(const MolDS_base::Molecule&) const':
cndo/Cndo2.cpp:333:21: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<MolDS_base::AtomType>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
333 | for(int j=0; j<this->enableAtomTypes.size(); j++){
@@ -1772,6 +1816,10 @@
cndo/Cndo2.cpp:1876:37: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
1876 | catch(MolDSException ex){
| ^~
+In file included from base/factories/ElectronicStructureFactory.cpp:35:
+base/factories/../Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat]
+ 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;}
+ | ^~~~~~~~
cndo/Cndo2.cpp: In member function '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;
@@ -1794,11 +1842,6 @@
cndo/Cndo2.cpp:4389:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
4389 | catch(MolDSException ex){
| ^~
-mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/MD.o md/MD.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c
-In file included from pm3/Pm3D.cpp:35:
-pm3/../base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat]
- 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;}
- | ^~~~~~~~
In file included from cndo/Cndo2.cpp:36:
cndo/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T***, size_t, size_t) const [with T = double; size_t = long unsigned int]':
cndo/Cndo2.cpp:287:48: required from here
@@ -1843,10 +1886,6 @@
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<MolDS_mpi::MpiProcess::Chunk>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
69 | for(molds_mpi_int i=0; i<chunks.size(); i++){
| ~^~~~~~~~~~~~~~
-In file included from pm3/Pm3Pddg.cpp:35:
-pm3/../base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat]
- 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;}
- | ^~~~~~~~
cndo/../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,
@@ -1908,10 +1947,24 @@
cndo/../mpi/MpiProcess.h:177:41: warning: narrowing conversion of 'num' from 'MolDS_mpi::molds_mpi_int' {aka 'long int'} to 'int' [-Wnarrowing]
177 | Chunk chunk = {origianlTag, 0, num};
| ^~~
-In file included from 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;}
- | ^~~~~~~~
+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 /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 <boost/bind/bind.hpp> + using namespace boost::placeholders, or define BOOST_BIND_GLOBAL_PLACEHOLDERS to retain the current behavior.'
+ 36 | BOOST_PRAGMA_MESSAGE(
+ | ^~~~~~~~~~~~~~~~~~~~
+zindo/ZindoS.cpp: In member function 'virtual double MolDS_zindo::ZindoS::GetFockDiagElement(const MolDS_base_atoms::Atom&, int, int, const MolDS_base::Molecule&, const double* const*, const double* const*, const double*, const double* const* const* const* const* const*, bool) const':
+zindo/ZindoS.cpp:265:20: warning: unused variable 'rAB' [-Wunused-variable]
+ 265 | double rAB = molecule.GetDistanceAtoms(atomA, atomB);
+ | ^~~
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,
@@ -1922,6 +1975,47 @@
/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 <boost/bind/bind.hpp> + using namespace boost::placeholders, or define BOOST_BIND_GLOBAL_PLACEHOLDERS to retain the current behavior.'
36 | BOOST_PRAGMA_MESSAGE(
| ^~~~~~~~~~~~~~~~~~~~
+zindo/ZindoS.cpp: In member function 'void MolDS_zindo::ZindoS::CalcNishimotoMatagaMatrix(double****, const MolDS_base::Molecule&) const':
+zindo/ZindoS.cpp:764:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
+ 764 | catch(MolDSException ex){
+ | ^~
+zindo/ZindoS.cpp: In member function 'virtual void MolDS_zindo::ZindoS::CalcOverlapSingletSDsWithAnotherElectronicStructure(double**, const double* const*) const':
+zindo/ZindoS.cpp:878:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
+ 878 | catch(MolDSException ex){
+ | ^~
+zindo/ZindoS.cpp: In member function 'virtual void MolDS_zindo::ZindoS::CalcOverlapESsWithAnotherElectronicStructure(double**, const double* const*, const MolDS_base::ElectronicStructure&) const':
+zindo/ZindoS.cpp:939:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
+ 939 | catch(MolDSException ex){
+ | ^~
+zindo/ZindoS.cpp:898:31: warning: unused variable 'rhsElectronicStructure' [-Wunused-variable]
+ 898 | const ElectronicStructure* rhsElectronicStructure = this;
+ | ^~~~~~~~~~~~~~~~~~~~~~
+zindo/ZindoS.cpp: In member function 'virtual void MolDS_zindo::ZindoS::CalcCISProperties()':
+zindo/ZindoS.cpp:1248:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
+ 1248 | catch(MolDSException ex){
+ | ^~
+zindo/ZindoS.cpp:1095:8: warning: unused variable 'numberOcc' [-Wunused-variable]
+ 1095 | int numberOcc = this->molecule->GetTotalNumberValenceElectrons()/2;
+ | ^~~~~~~~~
+zindo/ZindoS.cpp:1096:8: warning: unused variable 'numberActiveOcc' [-Wunused-variable]
+ 1096 | int numberActiveOcc = Parameters::GetInstance()->GetActiveOccCIS();
+ | ^~~~~~~~~~~~~~~
+zindo/ZindoS.cpp:1097:8: warning: unused variable 'numberActiveVir' [-Wunused-variable]
+ 1097 | int numberActiveVir = Parameters::GetInstance()->GetActiveVirCIS();
+ | ^~~~~~~~~~~~~~~
+zindo/ZindoS.cpp: In member function 'virtual void MolDS_zindo::ZindoS::CalcElectronicTransitionDipoleMoment(double*, int, int, const double* const*, const double* const*, const double* const* const*, const MolDS_base::Molecule&, const double* const*, const double* const*, const double*) const':
+zindo/ZindoS.cpp:1452:34: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
+ 1452 | catch(MolDSException ex){
+ | ^~
+zindo/ZindoS.cpp:1490:34: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
+ 1490 | catch(MolDSException ex){
+ | ^~
+zindo/ZindoS.cpp:1528:34: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
+ 1528 | catch(MolDSException ex){
+ | ^~
+zindo/ZindoS.cpp:1568:34: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
+ 1568 | catch(MolDSException ex){
+ | ^~
mndo/Mndo.cpp: In member function '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);
@@ -1930,9 +2024,30 @@
mndo/Mndo.cpp:885:46: warning: unused variable 'orbitalSigma' [-Wunused-variable]
885 | OrbitalType orbitalSigma = atomB.GetValence(sigma-firstAOIndexB);
| ^~~~~~~~~~~~
+zindo/ZindoS.cpp: In member function 'void MolDS_zindo::ZindoS::CalcOrbitalElectronPopulationCIS(double****, const double* const*, const MolDS_base::Molecule&, const double* const*, const double* const*) const':
+zindo/ZindoS.cpp:1652:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<int>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
+ 1652 | for(int k=0; k<elecStates->size(); k++){
+ | ~^~~~~~~~~~~~~~~~~~~
mndo/Mndo.cpp:969:31: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
969 | catch(MolDSException ex){
| ^~
+zindo/ZindoS.cpp:1685:31: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
+ 1685 | catch(MolDSException ex){
+ | ^~
+zindo/ZindoS.cpp: In member function 'void MolDS_zindo::ZindoS::CalcAtomicElectronPopulationCIS(double***, const double* const* const*, const MolDS_base::Molecule&) const':
+zindo/ZindoS.cpp:1717:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<int>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
+ 1717 | for(int k=0; k<elecStates->size(); k++){
+ | ~^~~~~~~~~~~~~~~~~~~
+zindo/ZindoS.cpp:1728:31: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
+ 1728 | catch(MolDSException ex){
+ | ^~
+zindo/ZindoS.cpp: In member function 'void MolDS_zindo::ZindoS::CalcAtomicUnpairedPopulationCIS(double***, const double* const* const*, const MolDS_base::Molecule&) const':
+zindo/ZindoS.cpp:1763:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<int>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
+ 1763 | for(int k=0; k<elecStates->size(); k++){
+ | ~^~~~~~~~~~~~~~~~~~~
+zindo/ZindoS.cpp:1780:31: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
+ 1780 | catch(MolDSException ex){
+ | ^~
mndo/Mndo.cpp: In member function 'void MolDS_mndo::Mndo::CalcHessianSCF(double**, bool) const':
mndo/Mndo.cpp:1839:20: warning: unused variable 'firstAOIndexA' [-Wunused-variable]
1839 | int firstAOIndexA = atomA.GetFirstAOIndex();
@@ -1971,6 +2086,13 @@
mndo/Mndo.cpp:2194:20: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<MolDS_zindo::ZindoS::MoIndexPair>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
2194 | if(i<nonRedundantQIndeces.size()){
| ~^~~~~~~~~~~~~~~~~~~~~~~~~~~~
+zindo/ZindoS.cpp: In member function 'virtual void MolDS_zindo::ZindoS::OutputCISResults() const':
+zindo/ZindoS.cpp:1793:8: warning: unused variable 'numberActiveOcc' [-Wunused-variable]
+ 1793 | int numberActiveOcc = Parameters::GetInstance()->GetActiveOccCIS();
+ | ^~~~~~~~~~~~~~~
+zindo/ZindoS.cpp:1794:8: warning: unused variable 'numberActiveVir' [-Wunused-variable]
+ 1794 | int numberActiveVir = Parameters::GetInstance()->GetActiveVirCIS();
+ | ^~~~~~~~~~~~~~~
mndo/Mndo.cpp:2280:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
2280 | catch(MolDSException ex){
| ^~
@@ -1990,6 +2112,14 @@
mndo/Mndo.cpp:2436:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
2436 | catch(MolDSException ex){
| ^~
+zindo/ZindoS.cpp: In member function 'void MolDS_zindo::ZindoS::OutputCISMulliken() const':
+zindo/ZindoS.cpp:1963:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<int>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
+ 1963 | for(int k=0; k<elecStates->size(); k++){
+ | ~^~~~~~~~~~~~~~~~~~~
+zindo/ZindoS.cpp: In member function 'void MolDS_zindo::ZindoS::OutputCISUnpairedPop() const':
+zindo/ZindoS.cpp:1987:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<int>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
+ 1987 | for(int k=0; k<elecStates->size(); k++){
+ | ~^~~~~~~~~~~~~~~~~~~
mndo/Mndo.cpp: In member function 'virtual void MolDS_mndo::Mndo::CalcForce(const std::vector<int>&)':
mndo/Mndo.cpp:2757:33: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<int>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
2757 | for(int n=0; n<elecStates.size(); n++){
@@ -2012,6 +2142,10 @@
mndo/Mndo.cpp:2668:11: warning: unused variable 'lastAOIndexA' [-Wunused-variable]
2668 | int lastAOIndexA = atomA.GetLastAOIndex();
| ^~~~~~~~~~~~
+zindo/ZindoS.cpp: In member function 'void MolDS_zindo::ZindoS::CalcInteractionMatrix(double**, const double* const*, int) const':
+zindo/ZindoS.cpp:2120:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
+ 2120 | catch(MolDSException ex){
+ | ^~
mndo/Mndo.cpp: In member function 'void MolDS_mndo::Mndo::CalcTwoElecsTwoAtomCores(double******, const MolDS_base::Molecule&) const':
mndo/Mndo.cpp:3620:34: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
3620 | catch(MolDSException ex){
@@ -2026,303 +2160,6 @@
mndo/Mndo.cpp:3693:8: warning: unused variable 'mpiHeadRank' [-Wunused-variable]
3693 | int mpiHeadRank = MolDS_mpi::MpiProcess::GetInstance()->GetHeadRank();
| ^~~~~~~~~~~
-mndo/Mndo.cpp: In member function 'void MolDS_mndo::Mndo::RotateDiatomicTwoElecsTwoCores1stDerivativesToSpaceFrame(double*****, const double* const* const* const*, const double* const*, const double* const* const*) const':
-mndo/Mndo.cpp:4284:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
- 4284 | catch(MolDSException ex){
- | ^~
-mndo/Mndo.cpp: In member function 'void MolDS_mndo::Mndo::RotateDiatomicTwoElecsTwoCores2ndDerivativesToSpaceFrame(double******, const double* const* const* const*, const double* const* const* const* const*, const double* const*, const double* const* const*, const double* const* const* const*) const':
-mndo/Mndo.cpp:4538:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
- 4538 | catch(MolDSException ex){
- | ^~
-In file included from md/MD.cpp:38:
-md/../base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat]
- 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;}
- | ^~~~~~~~
-mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/MC.o mc/MC.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c
-In file included from mndo/Mndo.cpp:34:
-mndo/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Free(T*****, size_t, size_t, size_t, size_t) const [with T = double; size_t = long unsigned int]':
-mndo/Mndo.cpp:95:46: required from here
- 95 | MallocerFreer::GetInstance()->Free<double>(&this->twoElecsTwoAtomCoresMpiBuff,
- | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
- 96 | this->molecule->GetNumberAtoms(),
- | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
- 97 | this->molecule->GetNumberAtoms(),
- | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
- 98 | numBuff,
- | ~~~~~~~~
- 99 | numBuff);
- | ~~~~~~~~
-mndo/../base/MallocerFreer.h:183:10: warning: unused variable 'p1d' [-Wunused-variable]
- 183 | T *p1d=NULL, **p2d=NULL, ***p3d=NULL,****p4d=NULL;
- | ^~~
-mndo/../base/MallocerFreer.h:183:22: warning: unused variable 'p2d' [-Wunused-variable]
- 183 | T *p1d=NULL, **p2d=NULL, ***p3d=NULL,****p4d=NULL;
- | ^~~
-mndo/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T*******, size_t, size_t, size_t, size_t, size_t, size_t) const [with T = double; size_t = long unsigned int]':
-mndo/Mndo.cpp:115:48: required from here
- 115 | MallocerFreer::GetInstance()->Malloc<double>(&this->twoElecsTwoAtomCores,
- | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~
- 116 | molecule->GetNumberAtoms(),
- | ~~~~~~~~~~~~~~~~~~~~~~~~~~~
- 117 | molecule->GetNumberAtoms(),
- | ~~~~~~~~~~~~~~~~~~~~~~~~~~~
- 118 | twoElecLimit,
- | ~~~~~~~~~~~~~
- 119 | twoElecLimit,
- | ~~~~~~~~~~~~~
- 120 | twoElecLimit,
- | ~~~~~~~~~~~~~
- 121 | twoElecLimit);
- | ~~~~~~~~~~~~~
-mndo/../base/MallocerFreer.h:263:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
- 263 | catch(MolDSException ex){
- | ^~
-mndo/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T*****, size_t, size_t, size_t, size_t) const [with T = double; size_t = long unsigned int]':
-mndo/Mndo.cpp:130:48: required from here
- 130 | MallocerFreer::GetInstance()->Malloc<double>(&this->twoElecsTwoAtomCoresMpiBuff,
- | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
- 131 | this->molecule->GetNumberAtoms(),
- | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
- 132 | this->molecule->GetNumberAtoms(),
- | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
- 133 | numBuff,
- | ~~~~~~~~
- 134 | numBuff);
- | ~~~~~~~~
-mndo/../base/MallocerFreer.h:168:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
- 168 | catch(MolDSException ex){
- | ^~
-mndo/../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]':
-mndo/Mndo.cpp:142:48: required from here
- 142 | MallocerFreer::GetInstance()->Malloc<double>(&this->normalModes,
- | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~
- 143 | CartesianType_end*molecule->GetNumberAtoms(),
- | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
- 144 | CartesianType_end*molecule->GetNumberAtoms());
- | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
-mndo/../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 mndo/Mndo.cpp:37:
-mndo/../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]':
-mndo/Mndo.cpp:988:52: required from here
- 988 | MolDS_mpi::MpiProcess::GetInstance()->Recv(source, tag, matrixCIS[k], this->matrixCISdimension);
- | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
-mndo/../mpi/MpiProcess.h:54:31: warning: comparison of integer expressions of different signedness: 'MolDS_mpi::molds_mpi_int' {aka 'long int'} and 'std::vector<MolDS_mpi::MpiProcess::Chunk>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
- 54 | for(molds_mpi_int i=0; i<chunks.size(); i++){
- | ~^~~~~~~~~~~~~~
-mndo/../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]':
-mndo/Mndo.cpp:997:52: required from here
- 997 | MolDS_mpi::MpiProcess::GetInstance()->Send(dest, tag, matrixCIS[k], this->matrixCISdimension);
- | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
-mndo/../mpi/MpiProcess.h:40:31: warning: comparison of integer expressions of different signedness: 'MolDS_mpi::molds_mpi_int' {aka 'long int'} and 'std::vector<MolDS_mpi::MpiProcess::Chunk>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
- 40 | for(molds_mpi_int i=0; i<chunks.size(); i++){
- | ~^~~~~~~~~~~~~~
-mndo/../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]':
-mndo/Mndo.cpp:1002:51: required from here
- 1002 | MolDS_mpi::MpiProcess::GetInstance()->Broadcast(&matrixCIS[0][0], this->matrixCISdimension*this->matrixCISdimension, root);
- | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
-mndo/../mpi/MpiProcess.h:69:31: warning: comparison of integer expressions of different signedness: 'MolDS_mpi::molds_mpi_int' {aka 'long int'} and 'std::vector<MolDS_mpi::MpiProcess::Chunk>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
- 69 | for(molds_mpi_int i=0; i<chunks.size(); i++){
- | ~^~~~~~~~~~~~~~
-mndo/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T******, size_t, size_t, size_t, size_t, size_t) const [with T = double; size_t = long unsigned int]':
-mndo/Mndo.cpp:1080:48: required from here
- 1080 | MallocerFreer::GetInstance()->Malloc<double>(diatomicOverlapAOs2ndDerivs,
- | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~
- 1081 | this->molecule->GetNumberAtoms(),
- | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
- 1082 | OrbitalType_end,
- | ~~~~~~~~~~~~~~~~
- 1083 | OrbitalType_end,
- | ~~~~~~~~~~~~~~~~
- 1084 | CartesianType_end,
- | ~~~~~~~~~~~~~~~~~~
- 1085 | CartesianType_end);
- | ~~~~~~~~~~~~~~~~~~
-mndo/../base/MallocerFreer.h:215:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
- 215 | catch(MolDSException ex){
- | ^~
-mndo/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T********, size_t, size_t, size_t, size_t, size_t, size_t, size_t) const [with T = double; size_t = long unsigned int]':
-mndo/Mndo.cpp:1093:48: required from here
- 1093 | MallocerFreer::GetInstance()->Malloc<double>(diatomicTwoElecsTwoCores2ndDerivs,
- | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
- 1094 | this->molecule->GetNumberAtoms(),
- | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
- 1095 | dxy,
- | ~~~~
- 1096 | dxy,
- | ~~~~
- 1097 | dxy,
- | ~~~~
- 1098 | dxy,
- | ~~~~
- 1099 | CartesianType_end,
- | ~~~~~~~~~~~~~~~~~~
- 1100 | CartesianType_end);
- | ~~~~~~~~~~~~~~~~~~
-mndo/../base/MallocerFreer.h:312:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
- 312 | catch(MolDSException ex){
- | ^~
-mndo/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T****, size_t, size_t, size_t) const [with T = double; size_t = long unsigned int]':
-mndo/Mndo.cpp:1107:48: required from here
- 1107 | MallocerFreer::GetInstance()->Malloc<double>(tmpRotMat1stDerivs,
- | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~
- 1108 | OrbitalType_end,
- | ~~~~~~~~~~~~~~~~
- 1109 | OrbitalType_end,
- | ~~~~~~~~~~~~~~~~
- 1110 | CartesianType_end);
- | ~~~~~~~~~~~~~~~~~~
-mndo/../base/MallocerFreer.h:122:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
- 122 | catch(MolDSException ex){
- | ^~
-mndo/../mpi/MpiProcess.h: In instantiation of 'void MolDS_mpi::MpiProcess::AllReduce(T*, MolDS_mpi::molds_mpi_int, Op) [with T = double; Op = std::plus<double>; MolDS_mpi::molds_mpi_int = long int]':
-mndo/Mndo.cpp:2852:51: required from here
- 2852 | MolDS_mpi::MpiProcess::GetInstance()->AllReduce(&this->matrixForce[0][0][0], numTransported, std::plus<double>());
- | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
-mndo/../mpi/MpiProcess.h:110:40: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
- 110 | catch(MolDS_base::MolDSException ex){
- | ^~
-In file included from mndo/Mndo.cpp:38:
-mndo/../mpi/AsyncCommunicator.h: In instantiation of 'void MolDS_mpi::AsyncCommunicator::Run() [with T = double]':
-mndo/Mndo.cpp:3577:50: required from here
- 3577 | boost::thread communicationThread( boost::bind(&MolDS_mpi::AsyncCommunicator::Run<double>, &asyncCommunicator) );
- | ~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
-mndo/../mpi/AsyncCommunicator.h:62:43: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
- 62 | catch(MolDS_base::MolDSException ex){
- | ^~
-mndo/../mpi/AsyncCommunicator.h:32:11: warning: unused variable 'mpiRank' [-Wunused-variable]
- 32 | int mpiRank = MolDS_mpi::MpiProcess::GetInstance()->GetRank();
- | ^~~~~~~
-mndo/../mpi/MpiProcess.h: In instantiation of 'void MolDS_mpi::MpiProcess::SplitMessage2Chunks(std::vector<Chunk>&, 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);
- | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~
-mndo/Mndo.cpp:988:52: required from here
- 988 | MolDS_mpi::MpiProcess::GetInstance()->Recv(source, tag, matrixCIS[k], this->matrixCISdimension);
- | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
-mndo/../mpi/MpiProcess.h:177:41: warning: narrowing conversion of 'num' from 'MolDS_mpi::molds_mpi_int' {aka 'long int'} to 'int' [-Wnarrowing]
- 177 | Chunk chunk = {origianlTag, 0, num};
- | ^~~
-mndo/../mpi/MpiProcess.h: In instantiation of 'void MolDS_mpi::MpiProcess::SplitMessage2Chunks(std::vector<Chunk>&, int, T*, MolDS_mpi::molds_mpi_int) const [with T = const double; MolDS_mpi::molds_mpi_int = long int]':
-mndo/../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);
- | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~
-mndo/Mndo.cpp:997:52: required from here
- 997 | MolDS_mpi::MpiProcess::GetInstance()->Send(dest, tag, matrixCIS[k], this->matrixCISdimension);
- | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
-mndo/../mpi/MpiProcess.h:177:41: warning: narrowing conversion of 'num' from 'MolDS_mpi::molds_mpi_int' {aka 'long int'} to 'int' [-Wnarrowing]
- 177 | Chunk chunk = {origianlTag, 0, num};
- | ^~~
-mndo/../mpi/MpiProcess.h: In instantiation of 'void MolDS_mpi::MpiProcess::AllReduce(const T*, MolDS_mpi::molds_mpi_int, T*, Op) [with T = double; Op = std::plus<double>; MolDS_mpi::molds_mpi_int = long int]':
-mndo/../mpi/MpiProcess.h:105:25: required from 'void MolDS_mpi::MpiProcess::AllReduce(T*, MolDS_mpi::molds_mpi_int, Op) [with T = double; Op = std::plus<double>; MolDS_mpi::molds_mpi_int = long int]'
- 105 | this->AllReduce(values, num, tmpValues, op);
- | ~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~
-mndo/Mndo.cpp:2852:51: required from here
- 2852 | MolDS_mpi::MpiProcess::GetInstance()->AllReduce(&this->matrixForce[0][0][0], numTransported, std::plus<double>());
- | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
-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<MolDS_mpi::MpiProcess::Chunk>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
- 92 | for(molds_mpi_int i=0; i<chunks.size(); i++){
- | ~^~~~~~~~~~~~~~
-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 /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 <boost/bind/bind.hpp> + using namespace boost::placeholders, or define BOOST_BIND_GLOBAL_PLACEHOLDERS to retain the current behavior.'
- 36 | BOOST_PRAGMA_MESSAGE(
- | ^~~~~~~~~~~~~~~~~~~~
-zindo/ZindoS.cpp: In member function 'virtual double MolDS_zindo::ZindoS::GetFockDiagElement(const MolDS_base_atoms::Atom&, int, int, const MolDS_base::Molecule&, const double* const*, const double* const*, const double*, const double* const* const* const* const* const*, bool) const':
-zindo/ZindoS.cpp:265:20: warning: unused variable 'rAB' [-Wunused-variable]
- 265 | double rAB = molecule.GetDistanceAtoms(atomA, atomB);
- | ^~~
-zindo/ZindoS.cpp: In member function 'void MolDS_zindo::ZindoS::CalcNishimotoMatagaMatrix(double****, const MolDS_base::Molecule&) const':
-zindo/ZindoS.cpp:764:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
- 764 | catch(MolDSException ex){
- | ^~
-zindo/ZindoS.cpp: In member function 'virtual void MolDS_zindo::ZindoS::CalcOverlapSingletSDsWithAnotherElectronicStructure(double**, const double* const*) const':
-zindo/ZindoS.cpp:878:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
- 878 | catch(MolDSException ex){
- | ^~
-zindo/ZindoS.cpp: In member function 'virtual void MolDS_zindo::ZindoS::CalcOverlapESsWithAnotherElectronicStructure(double**, const double* const*, const MolDS_base::ElectronicStructure&) const':
-zindo/ZindoS.cpp:939:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
- 939 | catch(MolDSException ex){
- | ^~
-zindo/ZindoS.cpp:898:31: warning: unused variable 'rhsElectronicStructure' [-Wunused-variable]
- 898 | const ElectronicStructure* rhsElectronicStructure = this;
- | ^~~~~~~~~~~~~~~~~~~~~~
-zindo/ZindoS.cpp: In member function 'virtual void MolDS_zindo::ZindoS::CalcCISProperties()':
-zindo/ZindoS.cpp:1248:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
- 1248 | catch(MolDSException ex){
- | ^~
-zindo/ZindoS.cpp:1095:8: warning: unused variable 'numberOcc' [-Wunused-variable]
- 1095 | int numberOcc = this->molecule->GetTotalNumberValenceElectrons()/2;
- | ^~~~~~~~~
-zindo/ZindoS.cpp:1096:8: warning: unused variable 'numberActiveOcc' [-Wunused-variable]
- 1096 | int numberActiveOcc = Parameters::GetInstance()->GetActiveOccCIS();
- | ^~~~~~~~~~~~~~~
-zindo/ZindoS.cpp:1097:8: warning: unused variable 'numberActiveVir' [-Wunused-variable]
- 1097 | int numberActiveVir = Parameters::GetInstance()->GetActiveVirCIS();
- | ^~~~~~~~~~~~~~~
-zindo/ZindoS.cpp: In member function 'virtual void MolDS_zindo::ZindoS::CalcElectronicTransitionDipoleMoment(double*, int, int, const double* const*, const double* const*, const double* const* const*, const MolDS_base::Molecule&, const double* const*, const double* const*, const double*) const':
-zindo/ZindoS.cpp:1452:34: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
- 1452 | catch(MolDSException ex){
- | ^~
-zindo/ZindoS.cpp:1490:34: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
- 1490 | catch(MolDSException ex){
- | ^~
-zindo/ZindoS.cpp:1528:34: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
- 1528 | catch(MolDSException ex){
- | ^~
-zindo/ZindoS.cpp:1568:34: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
- 1568 | catch(MolDSException ex){
- | ^~
-zindo/ZindoS.cpp: In member function 'void MolDS_zindo::ZindoS::CalcOrbitalElectronPopulationCIS(double****, const double* const*, const MolDS_base::Molecule&, const double* const*, const double* const*) const':
-zindo/ZindoS.cpp:1652:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<int>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
- 1652 | for(int k=0; k<elecStates->size(); k++){
- | ~^~~~~~~~~~~~~~~~~~~
-zindo/ZindoS.cpp:1685:31: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
- 1685 | catch(MolDSException ex){
- | ^~
-zindo/ZindoS.cpp: In member function 'void MolDS_zindo::ZindoS::CalcAtomicElectronPopulationCIS(double***, const double* const* const*, const MolDS_base::Molecule&) const':
-zindo/ZindoS.cpp:1717:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<int>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
- 1717 | for(int k=0; k<elecStates->size(); k++){
- | ~^~~~~~~~~~~~~~~~~~~
-zindo/ZindoS.cpp:1728:31: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
- 1728 | catch(MolDSException ex){
- | ^~
-zindo/ZindoS.cpp: In member function 'void MolDS_zindo::ZindoS::CalcAtomicUnpairedPopulationCIS(double***, const double* const* const*, const MolDS_base::Molecule&) const':
-zindo/ZindoS.cpp:1763:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<int>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
- 1763 | for(int k=0; k<elecStates->size(); k++){
- | ~^~~~~~~~~~~~~~~~~~~
-zindo/ZindoS.cpp:1780:31: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
- 1780 | catch(MolDSException ex){
- | ^~
-zindo/ZindoS.cpp: In member function 'virtual void MolDS_zindo::ZindoS::OutputCISResults() const':
-zindo/ZindoS.cpp:1793:8: warning: unused variable 'numberActiveOcc' [-Wunused-variable]
- 1793 | int numberActiveOcc = Parameters::GetInstance()->GetActiveOccCIS();
- | ^~~~~~~~~~~~~~~
-zindo/ZindoS.cpp:1794:8: warning: unused variable 'numberActiveVir' [-Wunused-variable]
- 1794 | int numberActiveVir = Parameters::GetInstance()->GetActiveVirCIS();
- | ^~~~~~~~~~~~~~~
-zindo/ZindoS.cpp: In member function 'void MolDS_zindo::ZindoS::OutputCISMulliken() const':
-zindo/ZindoS.cpp:1963:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<int>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
- 1963 | for(int k=0; k<elecStates->size(); k++){
- | ~^~~~~~~~~~~~~~~~~~~
-zindo/ZindoS.cpp: In member function 'void MolDS_zindo::ZindoS::OutputCISUnpairedPop() const':
-zindo/ZindoS.cpp:1987:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<int>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
- 1987 | for(int k=0; k<elecStates->size(); k++){
- | ~^~~~~~~~~~~~~~~~~~~
-zindo/ZindoS.cpp: In member function 'void MolDS_zindo::ZindoS::CalcInteractionMatrix(double**, const double* const*, int) const':
-zindo/ZindoS.cpp:2120:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
- 2120 | catch(MolDSException ex){
- | ^~
zindo/ZindoS.cpp: In member function 'void MolDS_zindo::ZindoS::DoCISDavidson()':
zindo/ZindoS.cpp:2268:31: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
2268 | catch(MolDSException ex){
@@ -2340,6 +2177,14 @@
zindo/ZindoS.cpp:2402:34: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
2402 | catch(MolDSException ex){
| ^~
+mndo/Mndo.cpp: In member function 'void MolDS_mndo::Mndo::RotateDiatomicTwoElecsTwoCores1stDerivativesToSpaceFrame(double*****, const double* const* const* const*, const double* const*, const double* const* const*) const':
+mndo/Mndo.cpp:4284:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
+ 4284 | catch(MolDSException ex){
+ | ^~
+mndo/Mndo.cpp: In member function 'void MolDS_mndo::Mndo::RotateDiatomicTwoElecsTwoCores2ndDerivativesToSpaceFrame(double******, const double* const* const* const*, const double* const* const* const* const*, const double* const*, const double* const* const*, const double* const* const* const*) const':
+mndo/Mndo.cpp:4538:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
+ 4538 | catch(MolDSException ex){
+ | ^~
zindo/ZindoS.cpp: In member function 'void MolDS_zindo::ZindoS::CalcEtaMatrixForce(const std::vector<int>&)':
zindo/ZindoS.cpp:2730:21: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<int>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
2730 | for(int n=0; n<elecStates.size(); n++){
@@ -2423,21 +2268,9 @@
zindo/ZindoS.cpp:3819:31: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
3819 | catch(MolDSException ex){
| ^~
+mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/MD.o md/MD.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c
+mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/MC.o mc/MC.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c
mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/RPMD.o rpmd/RPMD.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c
-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<MolDS_base::TheoryType>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
- 244 | for(int i=0; i<this->enableTheoryTypes.size();i++){
- | ~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
-mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/NASCO.o nasco/NASCO.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c
-mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Optimizer.o optimization/Optimizer.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c
-In file included from mc/MC.cpp:38:
-mc/../base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat]
- 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;}
- | ^~~~~~~~
In file included from 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
@@ -2508,6 +2341,59 @@
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<MolDS_mpi::MpiProcess::Chunk>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
69 | for(molds_mpi_int i=0; i<chunks.size(); i++){
| ~^~~~~~~~~~~~~~
+In file included from mndo/Mndo.cpp:34:
+mndo/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Free(T*****, size_t, size_t, size_t, size_t) const [with T = double; size_t = long unsigned int]':
+mndo/Mndo.cpp:95:46: required from here
+ 95 | MallocerFreer::GetInstance()->Free<double>(&this->twoElecsTwoAtomCoresMpiBuff,
+ | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
+ 96 | this->molecule->GetNumberAtoms(),
+ | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
+ 97 | this->molecule->GetNumberAtoms(),
+ | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
+ 98 | numBuff,
+ | ~~~~~~~~
+ 99 | numBuff);
+ | ~~~~~~~~
+mndo/../base/MallocerFreer.h:183:10: warning: unused variable 'p1d' [-Wunused-variable]
+ 183 | T *p1d=NULL, **p2d=NULL, ***p3d=NULL,****p4d=NULL;
+ | ^~~
+mndo/../base/MallocerFreer.h:183:22: warning: unused variable 'p2d' [-Wunused-variable]
+ 183 | T *p1d=NULL, **p2d=NULL, ***p3d=NULL,****p4d=NULL;
+ | ^~~
+mndo/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T*******, size_t, size_t, size_t, size_t, size_t, size_t) const [with T = double; size_t = long unsigned int]':
+mndo/Mndo.cpp:115:48: required from here
+ 115 | MallocerFreer::GetInstance()->Malloc<double>(&this->twoElecsTwoAtomCores,
+ | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~
+ 116 | molecule->GetNumberAtoms(),
+ | ~~~~~~~~~~~~~~~~~~~~~~~~~~~
+ 117 | molecule->GetNumberAtoms(),
+ | ~~~~~~~~~~~~~~~~~~~~~~~~~~~
+ 118 | twoElecLimit,
+ | ~~~~~~~~~~~~~
+ 119 | twoElecLimit,
+ | ~~~~~~~~~~~~~
+ 120 | twoElecLimit,
+ | ~~~~~~~~~~~~~
+ 121 | twoElecLimit);
+ | ~~~~~~~~~~~~~
+mndo/../base/MallocerFreer.h:263:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
+ 263 | catch(MolDSException ex){
+ | ^~
+mndo/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T*****, size_t, size_t, size_t, size_t) const [with T = double; size_t = long unsigned int]':
+mndo/Mndo.cpp:130:48: required from here
+ 130 | MallocerFreer::GetInstance()->Malloc<double>(&this->twoElecsTwoAtomCoresMpiBuff,
+ | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
+ 131 | this->molecule->GetNumberAtoms(),
+ | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
+ 132 | this->molecule->GetNumberAtoms(),
+ | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
+ 133 | numBuff,
+ | ~~~~~~~~
+ 134 | numBuff);
+ | ~~~~~~~~
+mndo/../base/MallocerFreer.h:168:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
+ 168 | catch(MolDSException ex){
+ | ^~
In file included from zindo/ZindoS.cpp:40:
zindo/../mpi/AsyncCommunicator.h: In instantiation of 'void MolDS_mpi::AsyncCommunicator::Run() [with T = double]':
zindo/ZindoS.cpp:2360:50: required from here
@@ -2526,6 +2412,108 @@
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/../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]':
+mndo/Mndo.cpp:142:48: required from here
+ 142 | MallocerFreer::GetInstance()->Malloc<double>(&this->normalModes,
+ | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~
+ 143 | CartesianType_end*molecule->GetNumberAtoms(),
+ | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
+ 144 | CartesianType_end*molecule->GetNumberAtoms());
+ | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
+mndo/../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 mndo/Mndo.cpp:37:
+mndo/../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]':
+mndo/Mndo.cpp:988:52: required from here
+ 988 | MolDS_mpi::MpiProcess::GetInstance()->Recv(source, tag, matrixCIS[k], this->matrixCISdimension);
+ | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
+mndo/../mpi/MpiProcess.h:54:31: warning: comparison of integer expressions of different signedness: 'MolDS_mpi::molds_mpi_int' {aka 'long int'} and 'std::vector<MolDS_mpi::MpiProcess::Chunk>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
+ 54 | for(molds_mpi_int i=0; i<chunks.size(); i++){
+ | ~^~~~~~~~~~~~~~
+mndo/../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]':
+mndo/Mndo.cpp:997:52: required from here
+ 997 | MolDS_mpi::MpiProcess::GetInstance()->Send(dest, tag, matrixCIS[k], this->matrixCISdimension);
+ | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
+mndo/../mpi/MpiProcess.h:40:31: warning: comparison of integer expressions of different signedness: 'MolDS_mpi::molds_mpi_int' {aka 'long int'} and 'std::vector<MolDS_mpi::MpiProcess::Chunk>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
+ 40 | for(molds_mpi_int i=0; i<chunks.size(); i++){
+ | ~^~~~~~~~~~~~~~
+mndo/../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]':
+mndo/Mndo.cpp:1002:51: required from here
+ 1002 | MolDS_mpi::MpiProcess::GetInstance()->Broadcast(&matrixCIS[0][0], this->matrixCISdimension*this->matrixCISdimension, root);
+ | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
+mndo/../mpi/MpiProcess.h:69:31: warning: comparison of integer expressions of different signedness: 'MolDS_mpi::molds_mpi_int' {aka 'long int'} and 'std::vector<MolDS_mpi::MpiProcess::Chunk>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
+ 69 | for(molds_mpi_int i=0; i<chunks.size(); i++){
+ | ~^~~~~~~~~~~~~~
+mndo/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T******, size_t, size_t, size_t, size_t, size_t) const [with T = double; size_t = long unsigned int]':
+mndo/Mndo.cpp:1080:48: required from here
+ 1080 | MallocerFreer::GetInstance()->Malloc<double>(diatomicOverlapAOs2ndDerivs,
+ | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~
+ 1081 | this->molecule->GetNumberAtoms(),
+ | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
+ 1082 | OrbitalType_end,
+ | ~~~~~~~~~~~~~~~~
+ 1083 | OrbitalType_end,
+ | ~~~~~~~~~~~~~~~~
+ 1084 | CartesianType_end,
+ | ~~~~~~~~~~~~~~~~~~
+ 1085 | CartesianType_end);
+ | ~~~~~~~~~~~~~~~~~~
+mndo/../base/MallocerFreer.h:215:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
+ 215 | catch(MolDSException ex){
+ | ^~
+mndo/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T********, size_t, size_t, size_t, size_t, size_t, size_t, size_t) const [with T = double; size_t = long unsigned int]':
+mndo/Mndo.cpp:1093:48: required from here
+ 1093 | MallocerFreer::GetInstance()->Malloc<double>(diatomicTwoElecsTwoCores2ndDerivs,
+ | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
+ 1094 | this->molecule->GetNumberAtoms(),
+ | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
+ 1095 | dxy,
+ | ~~~~
+ 1096 | dxy,
+ | ~~~~
+ 1097 | dxy,
+ | ~~~~
+ 1098 | dxy,
+ | ~~~~
+ 1099 | CartesianType_end,
+ | ~~~~~~~~~~~~~~~~~~
+ 1100 | CartesianType_end);
+ | ~~~~~~~~~~~~~~~~~~
+mndo/../base/MallocerFreer.h:312:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
+ 312 | catch(MolDSException ex){
+ | ^~
+mndo/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T****, size_t, size_t, size_t) const [with T = double; size_t = long unsigned int]':
+mndo/Mndo.cpp:1107:48: required from here
+ 1107 | MallocerFreer::GetInstance()->Malloc<double>(tmpRotMat1stDerivs,
+ | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~
+ 1108 | OrbitalType_end,
+ | ~~~~~~~~~~~~~~~~
+ 1109 | OrbitalType_end,
+ | ~~~~~~~~~~~~~~~~
+ 1110 | CartesianType_end);
+ | ~~~~~~~~~~~~~~~~~~
+mndo/../base/MallocerFreer.h:122:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
+ 122 | catch(MolDSException ex){
+ | ^~
+mndo/../mpi/MpiProcess.h: In instantiation of 'void MolDS_mpi::MpiProcess::AllReduce(T*, MolDS_mpi::molds_mpi_int, Op) [with T = double; Op = std::plus<double>; MolDS_mpi::molds_mpi_int = long int]':
+mndo/Mndo.cpp:2852:51: required from here
+ 2852 | MolDS_mpi::MpiProcess::GetInstance()->AllReduce(&this->matrixForce[0][0][0], numTransported, std::plus<double>());
+ | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
+mndo/../mpi/MpiProcess.h:110:40: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
+ 110 | catch(MolDS_base::MolDSException ex){
+ | ^~
+In file included from mndo/Mndo.cpp:38:
+mndo/../mpi/AsyncCommunicator.h: In instantiation of 'void MolDS_mpi::AsyncCommunicator::Run() [with T = double]':
+mndo/Mndo.cpp:3577:50: required from here
+ 3577 | boost::thread communicationThread( boost::bind(&MolDS_mpi::AsyncCommunicator::Run<double>, &asyncCommunicator) );
+ | ~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
+mndo/../mpi/AsyncCommunicator.h:62:43: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
+ 62 | catch(MolDS_base::MolDSException ex){
+ | ^~
+mndo/../mpi/AsyncCommunicator.h:32:11: warning: unused variable 'mpiRank' [-Wunused-variable]
+ 32 | int mpiRank = MolDS_mpi::MpiProcess::GetInstance()->GetRank();
+ | ^~~~~~~
zindo/../mpi/MpiProcess.h: In instantiation of 'void MolDS_mpi::MpiProcess::SplitMessage2Chunks(std::vector<Chunk>&, 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);
@@ -2546,6 +2534,26 @@
zindo/../mpi/MpiProcess.h:177:41: warning: narrowing conversion of 'num' from 'MolDS_mpi::molds_mpi_int' {aka 'long int'} to 'int' [-Wnarrowing]
177 | Chunk chunk = {origianlTag, 0, num};
| ^~~
+mndo/../mpi/MpiProcess.h: In instantiation of 'void MolDS_mpi::MpiProcess::SplitMessage2Chunks(std::vector<Chunk>&, 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);
+ | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~
+mndo/Mndo.cpp:988:52: required from here
+ 988 | MolDS_mpi::MpiProcess::GetInstance()->Recv(source, tag, matrixCIS[k], this->matrixCISdimension);
+ | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
+mndo/../mpi/MpiProcess.h:177:41: warning: narrowing conversion of 'num' from 'MolDS_mpi::molds_mpi_int' {aka 'long int'} to 'int' [-Wnarrowing]
+ 177 | Chunk chunk = {origianlTag, 0, num};
+ | ^~~
+mndo/../mpi/MpiProcess.h: In instantiation of 'void MolDS_mpi::MpiProcess::SplitMessage2Chunks(std::vector<Chunk>&, int, T*, MolDS_mpi::molds_mpi_int) const [with T = const double; MolDS_mpi::molds_mpi_int = long int]':
+mndo/../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);
+ | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~
+mndo/Mndo.cpp:997:52: required from here
+ 997 | MolDS_mpi::MpiProcess::GetInstance()->Send(dest, tag, matrixCIS[k], this->matrixCISdimension);
+ | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
+mndo/../mpi/MpiProcess.h:177:41: warning: narrowing conversion of 'num' from 'MolDS_mpi::molds_mpi_int' {aka 'long int'} to 'int' [-Wnarrowing]
+ 177 | Chunk chunk = {origianlTag, 0, num};
+ | ^~~
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<double>; 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<double>; MolDS_mpi::molds_mpi_int = long int]'
105 | this->AllReduce(values, num, tmpValues, op);
@@ -2556,39 +2564,54 @@
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<MolDS_mpi::MpiProcess::Chunk>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
92 | for(molds_mpi_int i=0; i<chunks.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 -mbranch-protection=standard -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]
+mndo/../mpi/MpiProcess.h: In instantiation of 'void MolDS_mpi::MpiProcess::AllReduce(const T*, MolDS_mpi::molds_mpi_int, T*, Op) [with T = double; Op = std::plus<double>; MolDS_mpi::molds_mpi_int = long int]':
+mndo/../mpi/MpiProcess.h:105:25: required from 'void MolDS_mpi::MpiProcess::AllReduce(T*, MolDS_mpi::molds_mpi_int, Op) [with T = double; Op = std::plus<double>; MolDS_mpi::molds_mpi_int = long int]'
+ 105 | this->AllReduce(values, num, tmpValues, op);
+ | ~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~
+mndo/Mndo.cpp:2852:51: required from here
+ 2852 | MolDS_mpi::MpiProcess::GetInstance()->AllReduce(&this->matrixForce[0][0][0], numTransported, std::plus<double>());
+ | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
+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<MolDS_mpi::MpiProcess::Chunk>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
+ 92 | for(molds_mpi_int i=0; i<chunks.size(); i++){
+ | ~^~~~~~~~~~~~~~
+mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/NASCO.o nasco/NASCO.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c
+In file included from md/MD.cpp:38:
+md/../base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat]
64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;}
| ^~~~~~~~
+mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Optimizer.o optimization/Optimizer.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c
In file included from rpmd/RPMD.cpp:38:
rpmd/../base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat]
64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;}
| ^~~~~~~~
+In file included from mc/MC.cpp:38:
+mc/../base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat]
+ 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;}
+ | ^~~~~~~~
+mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/ConjugateGradient.o optimization/ConjugateGradient.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c
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/SteepestDescent.o optimization/SteepestDescent.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c
In file included from optimization/ConjugateGradient.cpp:38:
optimization/../base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat]
64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;}
| ^~~~~~~~
-mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/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 -mbranch-protection=standard -fopenmp -c
-In file included from optimization/SteepestDescent.cpp:38:
-optimization/../base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat]
+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;}
| ^~~~~~~~
-nasco/NASCO.cpp: In member function 'void MolDS_nasco::NASCO::DoNASCO(MolDS_base::Molecule&)':
-nasco/NASCO.cpp:169:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
- 169 | catch(MolDSException ex){
- | ^~
-nasco/NASCO.cpp:93:11: warning: unused variable 'time' [-Wunused-variable]
- 93 | double time = 0.0;
+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;
| ^~~~
-nasco/NASCO.cpp: In member function 'void MolDS_nasco::NASCO::CheckEnableTheoryType(MolDS_base::TheoryType)':
-nasco/NASCO.cpp:315:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<MolDS_base::TheoryType>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
- 315 | for(int i=0; i<this->enableTheoryTypes.size();i++){
+md/MD.cpp: In member function 'void MolDS_md::MD::CheckEnableTheoryType(MolDS_base::TheoryType)':
+md/MD.cpp:244:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<MolDS_base::TheoryType>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
+ 244 | for(int i=0; i<this->enableTheoryTypes.size();i++){
+ | ~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
+optimization/Optimizer.cpp: In member function 'void MolDS_optimization::Optimizer::CheckEnableTheoryType(MolDS_base::TheoryType) const':
+optimization/Optimizer.cpp:118:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<MolDS_base::TheoryType>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
+ 118 | for(int i=0; i<this->enableTheoryTypes.size();i++){
| ~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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]
@@ -2604,26 +2627,12 @@
rpmd/RPMD.cpp:355:21: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<MolDS_base::TheoryType>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
355 | for(int i=0; i<this->enableExcitedStateTheoryTypes.size();i++){
| ~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
-optimization/Optimizer.cpp: In member function 'void MolDS_optimization::Optimizer::CheckEnableTheoryType(MolDS_base::TheoryType) const':
-optimization/Optimizer.cpp:118:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<MolDS_base::TheoryType>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
- 118 | for(int i=0; i<this->enableTheoryTypes.size();i++){
- | ~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
-In file included from nasco/NASCO.cpp:34:
-nasco/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T***, size_t, size_t) const [with T = double; size_t = long unsigned int]':
-nasco/NASCO.cpp:340:48: required from here
- 340 | MallocerFreer::GetInstance()->Malloc<double>(overlapAOs, dimOverlapAOs, dimOverlapAOs);
- | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
-nasco/../base/MallocerFreer.h:77:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
- 77 | catch(MolDSException ex){
- | ^~
+mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/SteepestDescent.o optimization/SteepestDescent.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c
+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 -mbranch-protection=standard -fopenmp -c
optimization/ConjugateGradient.cpp: In member function 'virtual void MolDS_optimization::ConjugateGradient::SearchMinimum(boost::shared_ptr<MolDS_base::ElectronicStructure>, MolDS_base::Molecule&, double*, bool*) const':
optimization/ConjugateGradient.cpp:122:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
122 | catch(MolDSException ex){
| ^~
-In file included from optimization/BFGS.cpp:43:
-optimization/../base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat]
- 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;}
- | ^~~~~~~~
In file included from optimization/ConjugateGradient.cpp:34:
optimization/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T***, size_t, size_t) const [with T = double; size_t = long unsigned int]':
optimization/ConjugateGradient.cpp:91:51: required from here
@@ -2632,6 +2641,33 @@
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;}
+ | ^~~~~~~~
+nasco/NASCO.cpp: In member function 'void MolDS_nasco::NASCO::DoNASCO(MolDS_base::Molecule&)':
+nasco/NASCO.cpp:169:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
+ 169 | catch(MolDSException ex){
+ | ^~
+nasco/NASCO.cpp:93:11: warning: unused variable 'time' [-Wunused-variable]
+ 93 | double time = 0.0;
+ | ^~~~
+nasco/NASCO.cpp: In member function 'void MolDS_nasco::NASCO::CheckEnableTheoryType(MolDS_base::TheoryType)':
+nasco/NASCO.cpp:315:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<MolDS_base::TheoryType>::size_type' {aka 'long unsigned int'} [-Wsign-compare]
+ 315 | for(int i=0; i<this->enableTheoryTypes.size();i++){
+ | ~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
+In file included from nasco/NASCO.cpp:34:
+nasco/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T***, size_t, size_t) const [with T = double; size_t = long unsigned int]':
+nasco/NASCO.cpp:340:48: required from here
+ 340 | MallocerFreer::GetInstance()->Malloc<double>(overlapAOs, dimOverlapAOs, dimOverlapAOs);
+ | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
+nasco/../base/MallocerFreer.h:77:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=]
+ 77 | catch(MolDSException ex){
+ | ^~
+In file included from optimization/SteepestDescent.cpp:38:
+optimization/../base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat]
+ 64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;}
+ | ^~~~~~~~
optimization/BFGS.cpp: In member function 'virtual void MolDS_optimization::BFGS::SearchMinimum(boost::shared_ptr<MolDS_base::ElectronicStructure>, 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){
@@ -2818,16 +2854,16 @@
2148 | OrbitalType pOrbital;
| ^~~~~~~~
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 -mbranch-protection=standard -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 -mbranch-protection=standard -fopenmp -c
In file included from optimization/GEDIIS.cpp:42:
optimization/../base/Parameters.h:64:41: warning: identifier 'requires' is a keyword in C++20 [-Wc++20-compat]
64 | inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;}
| ^~~~~~~~
-mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/MolDS.o base/MolDS.cpp -g -Wall -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -ffile-prefix-map=/build/reproducible-path/molds-0.3.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -fopenmp -c
+mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/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 -mbranch-protection=standard -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;}
| ^~~~~~~~
-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 -mbranch-protection=standard -fopenmp -c
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;}
@@ -4826,6 +4862,8 @@
command: diff c2h6_pm3pddg_opt_steepest.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
< Core Dipole moment: -2.436649e-01 -1.424472e-01 -5.273559e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -1.340405e-15 7.174023e-01
> Core Dipole moment: -2.436649e-01 -1.424472e-01 -2.914335e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -7.407503e-16 7.174023e-01
+< Core Dipole moment: -9.550199e-04 -1.913164e-02 3.905131e-04 1.915944e-02 -2.427419e-03 -4.862778e-02 9.925855e-04 4.869844e-02
+> Core Dipole moment: -9.550199e-04 -1.913164e-02 3.905131e-04 1.915944e-02 -2.427419e-03 -4.862778e-02 9.925854e-04 4.869844e-02
@@ -4836,8 +4874,8 @@
command: diff c2h6_pm3pddg_opt_steepest.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
< Core Dipole moment: -2.436649e-01 -1.424472e-01 -5.273559e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -1.340405e-15 7.174023e-01
> Core Dipole moment: -2.436649e-01 -1.424472e-01 -2.914335e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -7.407503e-16 7.174023e-01
-< Core Dipole moment: -9.550199e-04 -1.913164e-02 3.905131e-04 1.915944e-02 -2.427419e-03 -4.862778e-02 9.925855e-04 4.869844e-02
-> Core Dipole moment: -9.550199e-04 -1.913164e-02 3.905131e-04 1.915944e-02 -2.427419e-03 -4.862778e-02 9.925854e-04 4.869844e-02
+< Energy difference: -9.285132e-07 [a.u.]
+> Energy difference: -9.285131e-07 [a.u.]
@@ -4908,6 +4946,10 @@
> Max size of the optimization step: 0.300000
< Core Dipole moment: -2.436649e-01 -1.424472e-01 -5.273559e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -1.340405e-15 7.174023e-01
> Core Dipole moment: -2.436649e-01 -1.424472e-01 -2.914335e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -7.407503e-16 7.174023e-01
+< actual energy change = -6.340346e-07
+> actual energy change = -6.340347e-07
+< Energy difference: -6.340346e-07 [a.u.]
+> Energy difference: -6.340347e-07 [a.u.]
@@ -4962,12 +5004,14 @@
command: diff c2h6_pm3pddg_opt_gediis.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>]
< Core Dipole moment: -2.436649e-01 -1.424472e-01 -5.273559e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -1.340405e-15 7.174023e-01
> Core Dipole moment: -2.436649e-01 -1.424472e-01 -2.914335e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -7.407503e-16 7.174023e-01
+< Core Dipole moment: 3.741490e-04 -5.709242e-02 1.743622e-02 5.969679e-02 9.509921e-04 -1.451145e-01 4.431846e-02 1.517341e-01
+> Core Dipole moment: 3.741490e-04 -5.709242e-02 1.743622e-02 5.969679e-02 9.509922e-04 -1.451145e-01 4.431846e-02 1.517341e-01
+< Total Dipole moment(SCF): -1.016516e-05 1.372784e-02 -1.345887e-03 1.379366e-02 -2.583728e-05 3.489269e-02 -3.420905e-03 3.505999e-02
+> Total Dipole moment(SCF): -1.016517e-05 1.372784e-02 -1.345887e-03 1.379366e-02 -2.583728e-05 3.489269e-02 -3.420905e-03 3.505999e-02
+< Core Dipole moment: -1.130113e-02 -1.234014e-02 3.090909e-04 1.673589e-02 -2.872460e-02 -3.136552e-02 7.856307e-04 4.253841e-02
+> Core Dipole moment: -1.130113e-02 -1.234014e-02 3.090909e-04 1.673589e-02 -2.872460e-02 -3.136552e-02 7.856308e-04 4.253841e-02
< actual/expected energy change = 1.400875
> actual/expected energy change = 1.400874
-< actual energy change = -9.018689e-07
-> actual energy change = -9.018690e-07
-< Energy difference: -9.018689e-07 [a.u.]
-> Energy difference: -9.018690e-07 [a.u.]
@@ -5388,22 +5432,22 @@
< ./molds(main+0x6e2) [0x5f2ff6]
< /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xed) [0x7f234416d76d]
< ./molds() [0x48f4f9]
-> ../src/molds(+0x180cc) [0xaaaacd7e80cc]
-> ../src/molds(+0x1821c) [0xaaaacd7e821c]
-> ../src/molds(+0x22440) [0xaaaacd7f2440]
-> ../src/molds(+0x36640) [0xaaaacd806640]
-> ../src/molds(+0x6faec) [0xaaaacd83faec]
-> ../src/molds(+0x6fdf8) [0xaaaacd83fdf8]
-> ../src/molds(+0xc38cc) [0xaaaacd8938cc]
-> ../src/molds(+0xc3c7c) [0xaaaacd893c7c]
-> ../src/molds(+0xc3070) [0xaaaacd893070]
-> ../src/molds(+0xca2ec) [0xaaaacd89a2ec]
-> ../src/molds(+0xe6784) [0xaaaacd8b6784]
-> ../src/molds(+0xe78bc) [0xaaaacd8b78bc]
-> ../src/molds(+0x16300) [0xaaaacd7e6300]
-> /lib/aarch64-linux-gnu/libc.so.6(+0x2229c) [0xffff7e91229c]
-> /lib/aarch64-linux-gnu/libc.so.6(__libc_start_main+0x9c) [0xffff7e91237c]
-> ../src/molds(+0x165b0) [0xaaaacd7e65b0]
+> ../src/molds(+0x180cc) [0xaaaabbd080cc]
+> ../src/molds(+0x1821c) [0xaaaabbd0821c]
+> ../src/molds(+0x22440) [0xaaaabbd12440]
+> ../src/molds(+0x36640) [0xaaaabbd26640]
+> ../src/molds(+0x6faec) [0xaaaabbd5faec]
+> ../src/molds(+0x6fdf8) [0xaaaabbd5fdf8]
+> ../src/molds(+0xc38cc) [0xaaaabbdb38cc]
+> ../src/molds(+0xc3c7c) [0xaaaabbdb3c7c]
+> ../src/molds(+0xc3070) [0xaaaabbdb3070]
+> ../src/molds(+0xca2ec) [0xaaaabbdba2ec]
+> ../src/molds(+0xe6784) [0xaaaabbdd6784]
+> ../src/molds(+0xe78bc) [0xaaaabbdd78bc]
+> ../src/molds(+0x16300) [0xaaaabbd06300]
+> /lib/aarch64-linux-gnu/libc.so.6(+0x2229c) [0xffff9b61229c]
+> /lib/aarch64-linux-gnu/libc.so.6(__libc_start_main+0x9c) [0xffff9b61237c]
+> ../src/molds(+0x165b0) [0xaaaabbd065b0]
@@ -5428,22 +5472,22 @@
< ./molds(main+0x6e2) [0x5f2ff6]
< /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xed) [0x7f234416d76d]
< ./molds() [0x48f4f9]
-> ../src/molds(+0x180cc) [0xaaaadd8180cc]
-> ../src/molds(+0x1821c) [0xaaaadd81821c]
-> ../src/molds(+0x22440) [0xaaaadd822440]
-> ../src/molds(+0x36640) [0xaaaadd836640]
-> ../src/molds(+0x6faec) [0xaaaadd86faec]
-> ../src/molds(+0x6fdf8) [0xaaaadd86fdf8]
-> ../src/molds(+0xc38cc) [0xaaaadd8c38cc]
-> ../src/molds(+0xc3c7c) [0xaaaadd8c3c7c]
-> ../src/molds(+0xc3070) [0xaaaadd8c3070]
-> ../src/molds(+0xca2ec) [0xaaaadd8ca2ec]
-> ../src/molds(+0xe6784) [0xaaaadd8e6784]
-> ../src/molds(+0xe78bc) [0xaaaadd8e78bc]
-> ../src/molds(+0x16300) [0xaaaadd816300]
-> /lib/aarch64-linux-gnu/libc.so.6(+0x2229c) [0xffff9088229c]
-> /lib/aarch64-linux-gnu/libc.so.6(__libc_start_main+0x9c) [0xffff9088237c]
-> ../src/molds(+0x165b0) [0xaaaadd8165b0]
+> ../src/molds(+0x180cc) [0xaaaabf5680cc]
+> ../src/molds(+0x1821c) [0xaaaabf56821c]
+> ../src/molds(+0x22440) [0xaaaabf572440]
+> ../src/molds(+0x36640) [0xaaaabf586640]
+> ../src/molds(+0x6faec) [0xaaaabf5bfaec]
+> ../src/molds(+0x6fdf8) [0xaaaabf5bfdf8]
+> ../src/molds(+0xc38cc) [0xaaaabf6138cc]
+> ../src/molds(+0xc3c7c) [0xaaaabf613c7c]
+> ../src/molds(+0xc3070) [0xaaaabf613070]
+> ../src/molds(+0xca2ec) [0xaaaabf61a2ec]
+> ../src/molds(+0xe6784) [0xaaaabf636784]
+> ../src/molds(+0xe78bc) [0xaaaabf6378bc]
+> ../src/molds(+0x16300) [0xaaaabf566300]
+> /lib/aarch64-linux-gnu/libc.so.6(+0x2229c) [0xffffb7ad229c]
+> /lib/aarch64-linux-gnu/libc.so.6(__libc_start_main+0x9c) [0xffffb7ad237c]
+> ../src/molds(+0x165b0) [0xaaaabf5665b0]
@@ -5483,12 +5527,14 @@
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/1540839/tmp/hooks/B01_cleanup starting
+I: user script /srv/workspace/pbuilder/1540839/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/1559803 and its subdirectories
-I: Current time: Tue Feb 11 01:09:32 -12 2025
-I: pbuilder-time-stamp: 1739279372
+I: removing directory /srv/workspace/pbuilder/1540839 and its subdirectories
+I: Current time: Tue Mar 17 09:35:43 +14 2026
+I: pbuilder-time-stamp: 1773689743