Source: molds
Version: 0.3.1-1
Severity: serious
Tags: buster sid
User: debian...@lists.debian.org
Usertags: qa-ftbfs-20180502 qa-ftbfs
Justification: FTBFS on amd64
Hi,
During a rebuild of all packages in sid, your package failed to build on
amd64.
Relevant part (hopefully):
> make[2]: Entering directory '/<<PKGBUILDDIR>>/src'
> mpicxx -MM base/Enums.cpp base/PrintController.cpp
> base/MolDSException.cpp
> base/MallocerFreer.cpp mpi/MpiProcess.cpp
> mpi/AsyncCommunicator.cpp wrappers/Blas.cpp wrappers/Lapack.cpp
> base/Utilities.cpp base/MathUtilities.cpp base/EularAngle.cpp
> base/Parameters.cpp base/atoms/Atom.cpp base/atoms/Hatom.cpp
> base/atoms/Liatom.cpp base/atoms/Catom.cpp base/atoms/Natom.cpp
> base/atoms/Oatom.cpp base/atoms/Satom.cpp
> base/atoms/mm/EnvironmentalPointCharge.cpp base/factories/AtomFactory.cpp
> base/Molecule.cpp base/InputParser.cpp base/GTOExpansionSTO.cpp
> base/RealSphericalHarmonicsIndex.cpp base/loggers/MOLogger.cpp
> base/loggers/DensityLogger.cpp base/loggers/HoleDensityLogger.cpp
> base/loggers/ParticleDensityLogger.cpp
> cndo/Cndo2.cpp indo/Indo.cpp
> zindo/ZindoS.cpp mndo/Mndo.cpp am1/Am1.cpp am1/Am1D.cpp pm3/Pm3.cpp
> pm3/Pm3D.cpp pm3/Pm3Pddg.cpp base/factories/ElectronicStructureFactory.cpp
> md/MD.cpp mc/MC.cpp rpmd/RPMD.cpp nasco/NASCO.cpp optimization/Optimizer.cpp
> optimization/ConjugateGradient.cpp optimization/SteepestDescent.cpp
> optimization/BFGS.cpp optimization/GEDIIS.cpp
> base/factories/OptimizerFactory.cpp base/MolDS.cpp Main.cpp
> -I/usr/include/mpi -I/usr/lib/openblas-base//include/ | sed 's/^\([^
> ]\)/obj\/\1/g' | sed 's/\($*\)\.o[ :]*/\1.o : /g' > obj/objfile.dep
> mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Enums.o
> base/Enums.cpp -g -Wall -fopenmp -O2 -fopenmp -c
> mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o
> obj/PrintController.o base/PrintController.cpp -g -Wall -fopenmp -O2 -fopenmp
> -c
> mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o
> obj/MolDSException.o base/MolDSException.cpp -g -Wall -fopenmp -O2 -fopenmp -c
> base/MolDSException.cpp: In member function 'void
> MolDS_base::MolDSException::GetBacktrace(int)':
> base/MolDSException.cpp:61:26: warning: comparison between signed and
> unsigned integer expressions [-Wsign-compare]
> if(this->backtraceSize==bufsize){
> ~~~~~~~~~~~~~~~~~~~^~~~~~~~~
> base/MolDSException.cpp: In member function 'virtual const char*
> MolDS_base::MolDSException::what() const':
> base/MolDSException.cpp:113:24: warning: comparison between signed and
> unsigned integer expressions [-Wsign-compare]
> for(int i = 0; i < this->backtraceSize; i++){
> ~~^~~~~~~~~~~~~~~~~~~~~
> 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:116:9: required from 'static
> void boost::serialization::access::serialize(Archive&, T&, unsigned int)
> [with Archive = boost::archive::text_oarchive; T =
> MolDS_base::MolDSException]'
> /usr/include/boost/serialization/serialization.hpp:68:22: required from
> 'void boost::serialization::serialize(Archive&, T&, unsigned int) [with
> Archive = boost::archive::text_oarchive; T = MolDS_base::MolDSException]'
> /usr/include/boost/serialization/serialization.hpp:126:14: required from
> 'void boost::serialization::serialize_adl(Archive&, T&, unsigned int) [with
> Archive = boost::archive::text_oarchive; T = MolDS_base::MolDSException]'
> /usr/include/boost/archive/detail/oserializer.hpp:149:40: required from
> 'void boost::archive::detail::oserializer<Archive,
> T>::save_object_data(boost::archive::detail::basic_oarchive&, const void*)
> const [with Archive = boost::archive::text_oarchive; T =
> MolDS_base::MolDSException]'
> /usr/include/boost/archive/detail/oserializer.hpp:102:1: [ skipping 2
> instantiation contexts, use -ftemplate-backtrace-limit=0 to disable ]
> /usr/include/boost/archive/detail/oserializer.hpp:309:22: required from
> 'static void
> boost::archive::detail::save_non_pointer_type<Archive>::invoke(Archive&,
> const T&) [with T = MolDS_base::MolDSException; Archive =
> boost::archive::text_oarchive]'
> /usr/include/boost/archive/detail/oserializer.hpp:526:18: required from
> 'void boost::archive::save(Archive&, T&) [with Archive =
> boost::archive::text_oarchive; T = const MolDS_base::MolDSException]'
> /usr/include/boost/archive/detail/common_oarchive.hpp:70:22: required from
> 'void boost::archive::detail::common_oarchive<Archive>::save_override(T&)
> [with T = const MolDS_base::MolDSException; Archive =
> boost::archive::text_oarchive]'
> /usr/include/boost/archive/basic_text_oarchive.hpp:83:9: required from
> 'void boost::archive::basic_text_oarchive<Archive>::save_override(T&) [with T
> = const MolDS_base::MolDSException; Archive = boost::archive::text_oarchive]'
> /usr/include/boost/archive/detail/interface_oarchive.hpp:70:9: required
> from 'Archive&
> boost::archive::detail::interface_oarchive<Archive>::operator<<(const T&)
> [with T = MolDS_base::MolDSException; Archive =
> boost::archive::text_oarchive]'
> base/MolDSException.cpp:164:16: required from here
> base/MolDSException.cpp:136:21: warning: comparison between signed and
> unsigned integer expressions [-Wsign-compare]
> for(int i = 0; i < this->backtraceSize; i++){
> ~~^~~~~~~~~~~~~~~~~~~~~
> base/MolDSException.cpp: In instantiation of 'void
> MolDS_base::MolDSException::serialize(Archive&, unsigned int) [with Archive =
> boost::archive::text_iarchive]':
> /usr/include/boost/serialization/access.hpp:116:9: required from 'static
> void boost::serialization::access::serialize(Archive&, T&, unsigned int)
> [with Archive = boost::archive::text_iarchive; T =
> MolDS_base::MolDSException]'
> /usr/include/boost/serialization/serialization.hpp:68:22: required from
> 'void boost::serialization::serialize(Archive&, T&, unsigned int) [with
> Archive = boost::archive::text_iarchive; T = MolDS_base::MolDSException]'
> /usr/include/boost/serialization/serialization.hpp:126:14: required from
> 'void boost::serialization::serialize_adl(Archive&, T&, unsigned int) [with
> Archive = boost::archive::text_iarchive; T = MolDS_base::MolDSException]'
> /usr/include/boost/archive/detail/iserializer.hpp:188:40: required from
> 'void boost::archive::detail::iserializer<Archive,
> T>::load_object_data(boost::archive::detail::basic_iarchive&, void*, unsigned
> int) const [with Archive = boost::archive::text_iarchive; T =
> MolDS_base::MolDSException]'
> /usr/include/boost/archive/detail/iserializer.hpp:120:1: required from
> 'class boost::archive::detail::iserializer<boost::archive::text_iarchive,
> MolDS_base::MolDSException>'
> /usr/include/boost/archive/detail/iserializer.hpp:369:31: [ skipping 7
> instantiation contexts, use -ftemplate-backtrace-limit=0 to disable ]
> /usr/include/boost/archive/detail/iserializer.hpp:618:18: required from
> 'void boost::archive::load(Archive&, T&) [with Archive =
> boost::archive::text_iarchive; T = MolDS_base::MolDSException*]'
> /usr/include/boost/archive/detail/common_iarchive.hpp:66:22: required from
> 'void boost::archive::detail::common_iarchive<Archive>::load_override(T&)
> [with T = MolDS_base::MolDSException*; Archive =
> boost::archive::text_iarchive]'
> /usr/include/boost/archive/basic_text_iarchive.hpp:70:9: required from
> 'void boost::archive::basic_text_iarchive<Archive>::load_override(T&) [with T
> = MolDS_base::MolDSException*; Archive = boost::archive::text_iarchive]'
> /usr/include/boost/archive/text_iarchive.hpp:82:52: required from 'void
> boost::archive::text_iarchive_impl<Archive>::load_override(T&) [with T =
> MolDS_base::MolDSException*; Archive = boost::archive::text_iarchive]'
> /usr/include/boost/archive/detail/interface_iarchive.hpp:68:9: required
> from 'Archive&
> boost::archive::detail::interface_iarchive<Archive>::operator>>(T&) [with T =
> MolDS_base::MolDSException*; Archive = boost::archive::text_iarchive]'
> base/MolDSException.cpp:171:10: required from here
> base/MolDSException.cpp:136:21: warning: comparison between signed and
> unsigned integer expressions [-Wsign-compare]
> mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o
> obj/MallocerFreer.o base/MallocerFreer.cpp -g -Wall -fopenmp -O2 -fopenmp -c
> mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o
> obj/MpiProcess.o mpi/MpiProcess.cpp -g -Wall -fopenmp -O2 -fopenmp -c
> mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o
> obj/AsyncCommunicator.o mpi/AsyncCommunicator.cpp -g -Wall -fopenmp -O2
> -fopenmp -c
> mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Blas.o
> wrappers/Blas.cpp -g -Wall -fopenmp -O2 -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]
> bool isColumnMajorMatrixA = false; // because, in general, C/C++ style is
> row-major.
> ^~~~~~~~~~~~~~~~~~~~
> mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Lapack.o
> wrappers/Lapack.cpp -g -Wall -fopenmp -O2 -fopenmp -c
> mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o
> obj/Utilities.o base/Utilities.cpp -g -Wall -fopenmp -O2 -fopenmp -c
> base/Utilities.cpp: In static member function 'static std::__cxx11::string
> MolDS_base::Utilities::TrimString(std::__cxx11::string)':
> base/Utilities.cpp:89:21: warning: comparison between signed and unsigned
> integer expressions [-Wsign-compare]
> for(int n = 0; n < str.length(); n++ ){
> ~~^~~~~~~~~~~~~~
> mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o
> obj/MathUtilities.o base/MathUtilities.cpp -g -Wall -fopenmp -O2 -fopenmp -c
> mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o
> obj/EularAngle.o base/EularAngle.cpp -g -Wall -fopenmp -O2 -fopenmp -c
> mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o
> obj/Parameters.o base/Parameters.cpp -g -Wall -fopenmp -O2 -fopenmp -c
> mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Atom.o
> base/atoms/Atom.cpp -g -Wall -fopenmp -O2 -fopenmp -c
> 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 between signed and unsigned
> integer expressions [-Wsign-compare]
> if(this->valence.size()<=valenceIndex){
> ~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~
> mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Hatom.o
> base/atoms/Hatom.cpp -g -Wall -fopenmp -O2 -fopenmp -c
> base/atoms/Hatom.cpp: In member function 'virtual void
> MolDS_base_atoms::Hatom::SetAtomicParameters()':
> base/atoms/Hatom.cpp:55:18: warning: comparison between signed and unsigned
> integer expressions [-Wsign-compare]
> for(int i=0; i<this->valence.size();i++){
> ~^~~~~~~~~~~~~~~~~~~~~
> mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Liatom.o
> base/atoms/Liatom.cpp -g -Wall -fopenmp -O2 -fopenmp -c
> base/atoms/Liatom.cpp: In member function 'virtual void
> MolDS_base_atoms::Liatom::SetAtomicParameters()':
> base/atoms/Liatom.cpp:56:18: warning: comparison between signed and unsigned
> integer expressions [-Wsign-compare]
> for(int i=0; i<this->valence.size();i++){
> ~^~~~~~~~~~~~~~~~~~~~~
> mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Catom.o
> base/atoms/Catom.cpp -g -Wall -fopenmp -O2 -fopenmp -c
> base/atoms/Catom.cpp: In member function 'virtual void
> MolDS_base_atoms::Catom::SetAtomicParameters()':
> base/atoms/Catom.cpp:55:18: warning: comparison between signed and unsigned
> integer expressions [-Wsign-compare]
> for(int i=0; i<this->valence.size();i++){
> ~^~~~~~~~~~~~~~~~~~~~~
> mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Natom.o
> base/atoms/Natom.cpp -g -Wall -fopenmp -O2 -fopenmp -c
> base/atoms/Natom.cpp: In member function 'virtual void
> MolDS_base_atoms::Natom::SetAtomicParameters()':
> base/atoms/Natom.cpp:55:18: warning: comparison between signed and unsigned
> integer expressions [-Wsign-compare]
> for(int i=0; i<this->valence.size();i++){
> ~^~~~~~~~~~~~~~~~~~~~~
> mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Oatom.o
> base/atoms/Oatom.cpp -g -Wall -fopenmp -O2 -fopenmp -c
> base/atoms/Oatom.cpp: In member function 'virtual void
> MolDS_base_atoms::Oatom::SetAtomicParameters()':
> base/atoms/Oatom.cpp:55:18: warning: comparison between signed and unsigned
> integer expressions [-Wsign-compare]
> for(int i=0; i<this->valence.size();i++){
> ~^~~~~~~~~~~~~~~~~~~~~
> mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Satom.o
> base/atoms/Satom.cpp -g -Wall -fopenmp -O2 -fopenmp -c
> base/atoms/Satom.cpp: In member function 'virtual void
> MolDS_base_atoms::Satom::SetAtomicParameters()':
> base/atoms/Satom.cpp:63:18: warning: comparison between signed and unsigned
> integer expressions [-Wsign-compare]
> for(int i=0; i<this->valence.size();i++){
> ~^~~~~~~~~~~~~~~~~~~~~
> mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o
> obj/EnvironmentalPointCharge.o base/atoms/mm/EnvironmentalPointCharge.cpp -g
> -Wall -fopenmp -O2 -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 between
> signed and unsigned integer expressions [-Wsign-compare]
> 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 -fopenmp -O2
> -fopenmp -c
> mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o
> obj/Molecule.o base/Molecule.cpp -g -Wall -fopenmp -O2 -fopenmp -c
> base/Molecule.cpp: In member function 'void
> MolDS_base::Molecule::CalcXyzCOM()':
> base/Molecule.cpp:312:18: warning: comparison between signed and unsigned
> integer expressions [-Wsign-compare]
> for(int i=0; i<this->atomVect->size(); i++){
> ~^~~~~~~~~~~~~~~~~~~~~~~
> base/Molecule.cpp: In member function 'void
> MolDS_base::Molecule::CalcXyzCOC()':
> base/Molecule.cpp:338:18: warning: comparison between signed and unsigned
> integer expressions [-Wsign-compare]
> for(int i=0; i<this->atomVect->size(); i++){
> ~^~~~~~~~~~~~~~~~~~~~~~~
> base/Molecule.cpp: In member function 'void
> MolDS_base::Molecule::CalcDistanceAtoms()':
> base/Molecule.cpp:356:18: warning: comparison between signed and unsigned
> integer expressions [-Wsign-compare]
> for(int a=0; a<this->atomVect->size(); a++){
> ~^~~~~~~~~~~~~~~~~~~~~~~
> base/Molecule.cpp:358:21: warning: comparison between signed and unsigned
> integer expressions [-Wsign-compare]
> for(int b=a; b<this->atomVect->size(); b++){
> ~^~~~~~~~~~~~~~~~~~~~~~~
> base/Molecule.cpp: In member function 'void
> MolDS_base::Molecule::CalcDistanceEpcs()':
> base/Molecule.cpp:375:18: warning: comparison between signed and unsigned
> integer expressions [-Wsign-compare]
> for(int a=0; a<this->epcVect->size(); a++){
> ~^~~~~~~~~~~~~~~~~~~~~~
> base/Molecule.cpp:377:21: warning: comparison between signed and unsigned
> integer expressions [-Wsign-compare]
> for(int b=a; b<this->epcVect->size(); b++){
> ~^~~~~~~~~~~~~~~~~~~~~~
> base/Molecule.cpp: In member function 'void
> MolDS_base::Molecule::CalcDistanceAtomsEpcs()':
> base/Molecule.cpp:394:18: warning: comparison between signed and unsigned
> integer expressions [-Wsign-compare]
> for(int a=0; a<this->atomVect->size(); a++){
> ~^~~~~~~~~~~~~~~~~~~~~~~
> base/Molecule.cpp:396:21: warning: comparison between signed and unsigned
> integer expressions [-Wsign-compare]
> for(int b=0; b<this->epcVect->size(); b++){
> ~^~~~~~~~~~~~~~~~~~~~~~
> base/Molecule.cpp: In member function 'void
> MolDS_base::Molecule::CalcTotalNumberAOs()':
> base/Molecule.cpp:424:18: warning: comparison between signed and unsigned
> integer expressions [-Wsign-compare]
> for(int i=0; i<this->atomVect->size(); i++){
> ~^~~~~~~~~~~~~~~~~~~~~~~
> base/Molecule.cpp: In member function 'void
> MolDS_base::Molecule::CalcTotalNumberValenceElectrons()':
> base/Molecule.cpp:432:18: warning: comparison between signed and unsigned
> integer expressions [-Wsign-compare]
> for(int i=0; i<this->atomVect->size(); i++){
> ~^~~~~~~~~~~~~~~~~~~~~~~
> base/Molecule.cpp: In member function 'void
> MolDS_base::Molecule::CalcTotalCoreMass()':
> base/Molecule.cpp:439:18: warning: comparison between signed and unsigned
> integer expressions [-Wsign-compare]
> for(int i=0; i<this->atomVect->size(); i++){
> ~^~~~~~~~~~~~~~~~~~~~~~~
> base/Molecule.cpp: In member function 'void
> MolDS_base::Molecule::OutputConfiguration() const':
> base/Molecule.cpp:449:18: warning: comparison between signed and unsigned
> integer expressions [-Wsign-compare]
> for(int a=0; a<this->atomVect->size(); a++){
> ~^~~~~~~~~~~~~~~~~~~~~~~
> base/Molecule.cpp: In member function 'void
> MolDS_base::Molecule::OutputMomenta() const':
> base/Molecule.cpp:471:18: warning: comparison between signed and unsigned
> integer expressions [-Wsign-compare]
> for(int a=0; a<this->atomVect->size(); a++){
> ~^~~~~~~~~~~~~~~~~~~~~~~
> base/Molecule.cpp: In member function 'void
> MolDS_base::Molecule::OutputEpcs() const':
> base/Molecule.cpp:492:18: warning: comparison between signed and unsigned
> integer expressions [-Wsign-compare]
> for(int a=0; a<this->epcVect->size(); a++){
> ~^~~~~~~~~~~~~~~~~~~~~~
> base/Molecule.cpp: In member function 'void
> MolDS_base::Molecule::CalcInertiaTensor(double**, const double*)':
> base/Molecule.cpp:620:18: warning: comparison between signed and unsigned
> integer expressions [-Wsign-compare]
> for(int a=0; a<this->atomVect->size(); a++){
> ~^~~~~~~~~~~~~~~~~~~~~~~
> base/Molecule.cpp: In member function 'void
> MolDS_base::Molecule::Rotate(MolDS_base::EularAngle, const double*,
> MolDS_base::RotatedObjectType)':
> base/Molecule.cpp:735:18: warning: comparison between signed and unsigned
> integer expressions [-Wsign-compare]
> for(int i=0; i<this->atomVect->size(); i++){
> ~^~~~~~~~~~~~~~~~~~~~~~~
> base/Molecule.cpp: In member function 'void
> MolDS_base::Molecule::Translate()':
> base/Molecule.cpp:807:18: warning: comparison between signed and unsigned
> integer expressions [-Wsign-compare]
> for(int i=0; i<this->atomVect->size(); i++){
> ~^~~~~~~~~~~~~~~~~~~~~~~
> In file included from base/Molecule.cpp:35:0:
> base/../mpi/MpiProcess.h: In instantiation of 'void
> MolDS_mpi::MpiProcess::Broadcast(T*, MolDS_mpi::molds_mpi_int, int) [with T =
> double; MolDS_mpi::molds_mpi_int = long int]':
> base/Molecule.cpp:878:80: required from here
> base/../mpi/MpiProcess.h:69:31: warning: comparison between signed and
> unsigned integer expressions [-Wsign-compare]
> for(molds_mpi_int i=0; i<chunks.size(); i++){
> ~^~~~~~~~~~~~~~
> In file included from base/Molecule.cpp:35:0:
> base/../mpi/MpiProcess.h: In instantiation of 'void
> MolDS_mpi::MpiProcess::SplitMessage2Chunks(std::vector<MolDS_mpi::MpiProcess::Chunk>&,
> int, T*, MolDS_mpi::molds_mpi_int) const [with T = double;
> MolDS_mpi::molds_mpi_int = long int]':
> base/../mpi/MpiProcess.h:68:7: required from 'void
> MolDS_mpi::MpiProcess::Broadcast(T*, MolDS_mpi::molds_mpi_int, int) [with T =
> double; MolDS_mpi::molds_mpi_int = long int]'
> base/Molecule.cpp:878:80: required from here
> base/../mpi/MpiProcess.h:177:16: warning: narrowing conversion of 'num' from
> 'MolDS_mpi::molds_mpi_int {aka long int}' to 'int' inside { } [-Wnarrowing]
> Chunk chunk = {origianlTag, 0, num};
> ^~~~~
> mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o
> obj/InputParser.o base/InputParser.cpp -g -Wall -fopenmp -O2 -fopenmp -c
> base/InputParser.cpp: In member function 'void
> MolDS_base::InputParser::AddInputTermsFromString(std::vector<std::__cxx11::basic_string<char>
> >&, std::__cxx11::string) const':
> base/InputParser.cpp:446:18: warning: comparison between signed and unsigned
> integer expressions [-Wsign-compare]
> 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 between signed and unsigned
> integer expressions [-Wsign-compare]
> 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 between signed and unsigned
> integer expressions [-Wsign-compare]
> 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 between signed and unsigned
> integer expressions [-Wsign-compare]
> 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 between signed and unsigned
> integer expressions [-Wsign-compare]
> 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 between signed and unsigned
> integer expressions [-Wsign-compare]
> 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 between signed and unsigned
> integer expressions [-Wsign-compare]
> for(int i=0; i<inputTerms.size();i++){
> ~^~~~~~~~~~~~~~~~~~
> mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o
> obj/GTOExpansionSTO.o base/GTOExpansionSTO.cpp -g -Wall -fopenmp -O2 -fopenmp
> -c
> mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o
> obj/RealSphericalHarmonicsIndex.o base/RealSphericalHarmonicsIndex.cpp -g
> -Wall -fopenmp -O2 -fopenmp -c
> mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o
> obj/MOLogger.o base/loggers/MOLogger.cpp -g -Wall -fopenmp -O2 -fopenmp -c
> base/loggers/MOLogger.cpp: In member function 'void
> MolDS_base_loggers::MOLogger::DrawMO(std::vector<int>)':
> base/loggers/MOLogger.cpp:96:18: warning: comparison between signed and
> unsigned integer expressions [-Wsign-compare]
> for(int i=0; i<moIndeces.size(); i++){
> ~^~~~~~~~~~~~~~~~~
> mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o
> obj/DensityLogger.o base/loggers/DensityLogger.cpp -g -Wall -fopenmp -O2
> -fopenmp -c
> 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 between signed and
> unsigned integer expressions [-Wsign-compare]
> for(int n=0; n<elecStateIndeces.size(); n++){
> ~^~~~~~~~~~~~~~~~~~~~~~~~
> base/loggers/DensityLogger.cpp:138:29: warning: unused variable 'z'
> [-Wunused-variable]
> double z = origin[ZAxis] + dz*static_cast<double>(iz);
> ^
> base/loggers/DensityLogger.cpp:136:26: warning: unused variable 'y'
> [-Wunused-variable]
> double y = origin[YAxis] + dy*static_cast<double>(iy);
> ^
> base/loggers/DensityLogger.cpp:134:23: warning: unused variable 'x'
> [-Wunused-variable]
> double x = origin[XAxis] + dx*static_cast<double>(ix);
> ^
> In file included from base/loggers/DensityLogger.cpp:36:0:
> base/loggers/../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]':
> base/loggers/DensityLogger.cpp:233:75: required from here
> base/loggers/../MallocerFreer.h:183:10: warning: unused variable 'p1d'
> [-Wunused-variable]
> T *p1d=NULL, **p2d=NULL, ***p3d=NULL,****p4d=NULL;
> ^~~
> base/loggers/../MallocerFreer.h:183:22: warning: unused variable 'p2d'
> [-Wunused-variable]
> T *p1d=NULL, **p2d=NULL, ***p3d=NULL,****p4d=NULL;
> ^~~
> mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o
> obj/HoleDensityLogger.o base/loggers/HoleDensityLogger.cpp -g -Wall -fopenmp
> -O2 -fopenmp -c
> mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o
> obj/ParticleDensityLogger.o base/loggers/ParticleDensityLogger.cpp -g -Wall
> -fopenmp -O2 -fopenmp -c
> mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Cndo2.o
> cndo/Cndo2.cpp -g -Wall -fopenmp -O2 -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 between signed and unsigned
> integer expressions [-Wsign-compare]
> for(int j=0; j<this->enableAtomTypes.size(); j++){
> ~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~
> cndo/Cndo2.cpp: In member function 'virtual double
> MolDS_cndo::Cndo2::GetDiatomVdWCorrection1stDerivative(int, int,
> MolDS_base::CartesianType) const':
> cndo/Cndo2.cpp:467:11: warning: unused variable 'dampingFactor'
> [-Wunused-variable]
> double dampingFactor =
> Parameters::GetInstance()->GetVdWDampingFactorSCF();
> ^~~~~~~~~~~~~
> cndo/Cndo2.cpp: In member function 'virtual double
> MolDS_cndo::Cndo2::GetDiatomVdWCorrection2ndDerivative(int, int,
> MolDS_base::CartesianType, MolDS_base::CartesianType) const':
> cndo/Cndo2.cpp:496:11: warning: unused variable 'dampingFactor'
> [-Wunused-variable]
> double dampingFactor =
> Parameters::GetInstance()->GetVdWDampingFactorSCF();
> ^~~~~~~~~~~~~
> cndo/Cndo2.cpp: In member function 'void
> MolDS_cndo::Cndo2::OutputNormalModes(const double* const*, const double*,
> const MolDS_base::Molecule&) const':
> cndo/Cndo2.cpp:1153:23: warning: unused variable 'sqrtCoreMass'
> [-Wunused-variable]
> const double sqrtCoreMass =
> sqrt(molecule.GetAtom(a)->GetCoreMass());
> ^~~~~~~~~~~~
> 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]
> bool isSymmetricOverlapAOs = false;
> ^~~~~~~~~~~~~~~~~~~~~
> cndo/Cndo2.cpp: In member function 'virtual void
> MolDS_cndo::Cndo2::CalcOverlapMOsWithAnotherElectronicStructure(double**,
> const double* const*, const MolDS_base::ElectronicStructure&) const':
> cndo/Cndo2.cpp:3877:31: warning: unused variable 'rhsElectronicStructure'
> [-Wunused-variable]
> const ElectronicStructure* rhsElectronicStructure = this;
> ^~~~~~~~~~~~~~~~~~~~~~
> In file included from cndo/Cndo2.cpp:40:0:
> cndo/../mpi/AsyncCommunicator.h: In instantiation of 'void
> MolDS_mpi::AsyncCommunicator::Run() [with T = double]':
> cndo/Cndo2.cpp:1446:113: required from here
> cndo/../mpi/AsyncCommunicator.h:32:11: warning: unused variable 'mpiRank'
> [-Wunused-variable]
> int mpiRank = MolDS_mpi::MpiProcess::GetInstance()->GetRank();
> ^~~~~~~
> In file included from cndo/Cndo2.cpp:39:0:
> cndo/../mpi/MpiProcess.h: In instantiation of 'void
> MolDS_mpi::MpiProcess::Broadcast(T*, MolDS_mpi::molds_mpi_int, int) [with T =
> double; MolDS_mpi::molds_mpi_int = long int]':
> cndo/Cndo2.cpp:1522:74: required from here
> cndo/../mpi/MpiProcess.h:69:31: warning: comparison between signed and
> unsigned integer expressions [-Wsign-compare]
> for(molds_mpi_int i=0; i<chunks.size(); i++){
> ~^~~~~~~~~~~~~~
> 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:38:16: required from 'void
> MolDS_mpi::AsyncCommunicator::Run() [with T = double]'
> cndo/Cndo2.cpp:1446:113: required from here
> cndo/../mpi/MpiProcess.h:40:31: warning: comparison between signed and
> unsigned integer expressions [-Wsign-compare]
> for(molds_mpi_int i=0; i<chunks.size(); i++){
> ~^~~~~~~~~~~~~~
> cndo/../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]':
> cndo/../mpi/AsyncCommunicator.h:44:16: required from 'void
> MolDS_mpi::AsyncCommunicator::Run() [with T = double]'
> cndo/Cndo2.cpp:1446:113: required from here
> cndo/../mpi/MpiProcess.h:54:31: warning: comparison between signed and
> unsigned integer expressions [-Wsign-compare]
> for(molds_mpi_int i=0; i<chunks.size(); i++){
> ~^~~~~~~~~~~~~~
> In file included from cndo/Cndo2.cpp:39:0:
> cndo/../mpi/MpiProcess.h: In instantiation of 'void
> MolDS_mpi::MpiProcess::SplitMessage2Chunks(std::vector<MolDS_mpi::MpiProcess::Chunk>&,
> int, T*, MolDS_mpi::molds_mpi_int) const [with T = double;
> MolDS_mpi::molds_mpi_int = long int]':
> cndo/../mpi/MpiProcess.h:68:7: required from 'void
> MolDS_mpi::MpiProcess::Broadcast(T*, MolDS_mpi::molds_mpi_int, int) [with T =
> double; MolDS_mpi::molds_mpi_int = long int]'
> cndo/Cndo2.cpp:1522:74: required from here
> cndo/../mpi/MpiProcess.h:177:16: warning: narrowing conversion of 'num' from
> 'MolDS_mpi::molds_mpi_int {aka long int}' to 'int' inside { } [-Wnarrowing]
> Chunk chunk = {origianlTag, 0, num};
> ^~~~~
> cndo/../mpi/MpiProcess.h: In instantiation of 'void
> MolDS_mpi::MpiProcess::SplitMessage2Chunks(std::vector<MolDS_mpi::MpiProcess::Chunk>&,
> int, T*, MolDS_mpi::molds_mpi_int) const [with T = const double;
> MolDS_mpi::molds_mpi_int = long int]':
> cndo/../mpi/MpiProcess.h:39:7: 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]'
> cndo/../mpi/AsyncCommunicator.h:38:16: required from 'void
> MolDS_mpi::AsyncCommunicator::Run() [with T = double]'
> cndo/Cndo2.cpp:1446:113: required from here
> cndo/../mpi/MpiProcess.h:177:16: warning: narrowing conversion of 'num' from
> 'MolDS_mpi::molds_mpi_int {aka long int}' to 'int' inside { } [-Wnarrowing]
> cndo/Cndo2.cpp: In member function 'double
> MolDS_cndo::Cndo2::GetGaussianCartesianMatrix(MolDS_base::AtomType,
> MolDS_base::OrbitalType, double, const double*, MolDS_base::AtomType,
> MolDS_base::OrbitalType, double, const double*, double, double,
> MolDS_base::CartesianType) const':
> cndo/Cndo2.cpp:3631:47: warning: 'anotherAxis' may be used uninitialized in
> this function [-Wmaybe-uninitialized]
> value *= -8.0*gauMultAB*dxyz[anotherAxis]
> ~~~~~~~~~~~~~~~~^
> cndo/Cndo2.cpp:3103:94: warning: 'anotherAxis2' may be used uninitialized in
> this function [-Wmaybe-uninitialized]
> value *=
> -8.0*(gaussianExponentB*gaussianExponentB)*gaussianExponentA*dxyz[anotherAxis2]/(gauPlusAB*gauPlusAB*gauPlusAB);
>
> ~~~~~~~~~~~~~~~~~^
> cndo/Cndo2.cpp:3102:46: warning: 'anotherAxis1' may be used uninitialized in
> this function [-Wmaybe-uninitialized]
> value = 0.5-gauMultAB*dxyz[anotherAxis1]*dxyz[anotherAxis1]/gauPlusAB;
> ~~~~~~~~~~~~~~~~~^
> cndo/Cndo2.cpp:3052:93: warning: 'anotherAxis2' may be used uninitialized in
> this function [-Wmaybe-uninitialized]
> value *=
> 8.0*(gaussianExponentA*gaussianExponentA)*gaussianExponentB*dxyz[anotherAxis2]/(gauPlusAB*gauPlusAB*gauPlusAB);
>
> ~~~~~~~~~~~~~~~~~^
> cndo/Cndo2.cpp:3051:46: warning: 'anotherAxis1' may be used uninitialized in
> this function [-Wmaybe-uninitialized]
> value = 0.5-gauMultAB*dxyz[anotherAxis1]*dxyz[anotherAxis1]/gauPlusAB;
> ~~~~~~~~~~~~~~~~~^
> cndo/Cndo2.cpp:2882:44: warning: 'anotherAxis' may be used uninitialized in
> this function [-Wmaybe-uninitialized]
> *dxyz[axis]*(dxyz[anotherAxis]*dxyz[anotherAxis])/gauPlusAB;
> ~~~~~~~~~~~~~~~~^
> cndo/Cndo2.cpp:2606:67: warning: 'dOrbital' may be used uninitialized in this
> function [-Wmaybe-uninitialized]
> overlapSASB);
> ^
> cndo/Cndo2.cpp:2538:67: warning: 'dOrbital' may be used uninitialized in this
> function [-Wmaybe-uninitialized]
> overlapSASB);
> ^
> cndo/Cndo2.cpp:2470:52: warning: 'anotherAxis2' may be used uninitialized in
> this function [-Wmaybe-uninitialized]
> value *= dxyz[anotherAxis1]*dxyz[anotherAxis2];
> ~~~~~~~~~~~~~~~~~^
> cndo/Cndo2.cpp:2470:33: warning: 'anotherAxis1' may be used uninitialized in
> this function [-Wmaybe-uninitialized]
> value *= dxyz[anotherAxis1]*dxyz[anotherAxis2];
> ~~~~~~~~~~~~~~~~~^
> cndo/Cndo2.cpp:2435:52: warning: 'anotherAxis2' may be used uninitialized in
> this function [-Wmaybe-uninitialized]
> value *= dxyz[anotherAxis1]*dxyz[anotherAxis2];
> ~~~~~~~~~~~~~~~~~^
> cndo/Cndo2.cpp:2435:33: warning: 'anotherAxis1' may be used uninitialized in
> this function [-Wmaybe-uninitialized]
> value *= dxyz[anotherAxis1]*dxyz[anotherAxis2];
> ~~~~~~~~~~~~~~~~~^
> cndo/Cndo2.cpp:2399:32: warning: 'anotherAxis' may be used uninitialized in
> this function [-Wmaybe-uninitialized]
> *dxyz[anotherAxis]*overlapSASB/(gauPlusAB*gauPlusAB*gauPlusAB);
> ~~~~~~~~~~~~~~~~^
> cndo/Cndo2.cpp:2348:50: warning: 'anotherAxis' may be used uninitialized in
> this function [-Wmaybe-uninitialized]
>
> *gaussianExponentB*dxyz[anotherAxis]*overlapSASB/(gauPlusAB*gauPlusAB*gauPlusAB);
> ~~~~~~~~~~~~~~~~^
> cndo/Cndo2.cpp:2262:51: warning: 'piDirectionB' may be used uninitialized in
> this function [-Wmaybe-uninitialized]
> value *= gaussianExponentA*xyzA[piDirectionB] -
> gaussianExponentA*xyzB[piDirectionB];
> ^
> cndo/Cndo2.cpp:2238:51: warning: 'piDirectionA' may be used uninitialized in
> this function [-Wmaybe-uninitialized]
> value *= gaussianExponentB*xyzA[piDirectionA] -
> gaussianExponentB*xyzB[piDirectionA];
> ^
> cndo/Cndo2.cpp:2211:56: warning: 'piDirection' may be used uninitialized in
> this function [-Wmaybe-uninitialized]
> double temp1 = gaussianExponentA*xyzA[piDirection] -
> gaussianExponentA*xyzB[piDirection];
> ^
> cndo/Cndo2.cpp:2179:67: warning: 'pOrbital' may be used uninitialized in this
> function [-Wmaybe-uninitialized]
> overlapSASB);
> ^
> cndo/Cndo2.cpp:2120:67: warning: 'pOrbital' may be used uninitialized in this
> function [-Wmaybe-uninitialized]
> overlapSASB);
> ^
> mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Indo.o
> indo/Indo.cpp -g -Wall -fopenmp -O2 -fopenmp -c
> indo/Indo.cpp: In member function 'virtual double
> MolDS_indo::Indo::GetMolecularIntegralElement(int, int, int, int, const
> MolDS_base::Molecule&, const double* const*, const double* const*) const':
> indo/Indo.cpp:197:10: warning: unused variable 'atomA' [-Wunused-variable]
> Atom* atomA;
> ^~~~~
> indo/Indo.cpp:198:10: warning: unused variable 'atomB' [-Wunused-variable]
> Atom* atomB;;
> ^~~~~
> mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/ZindoS.o
> zindo/ZindoS.cpp -g -Wall -fopenmp -O2 -fopenmp -c
> 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]
> double rAB = molecule.GetDistanceAtoms(atomA, atomB);
> ^~~
> zindo/ZindoS.cpp: In member function 'virtual void
> MolDS_zindo::ZindoS::CalcOverlapESsWithAnotherElectronicStructure(double**,
> const double* const*, const MolDS_base::ElectronicStructure&) const':
> zindo/ZindoS.cpp:898:31: warning: unused variable 'rhsElectronicStructure'
> [-Wunused-variable]
> const ElectronicStructure* rhsElectronicStructure = this;
> ^~~~~~~~~~~~~~~~~~~~~~
> zindo/ZindoS.cpp: In member function 'virtual void
> MolDS_zindo::ZindoS::CalcCISProperties()':
> zindo/ZindoS.cpp:1095:8: warning: unused variable 'numberOcc'
> [-Wunused-variable]
> int numberOcc = this->molecule->GetTotalNumberValenceElectrons()/2;
> ^~~~~~~~~
> zindo/ZindoS.cpp:1096:8: warning: unused variable 'numberActiveOcc'
> [-Wunused-variable]
> int numberActiveOcc = Parameters::GetInstance()->GetActiveOccCIS();
> ^~~~~~~~~~~~~~~
> zindo/ZindoS.cpp:1097:8: warning: unused variable 'numberActiveVir'
> [-Wunused-variable]
> int numberActiveVir = Parameters::GetInstance()->GetActiveVirCIS();
> ^~~~~~~~~~~~~~~
> 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 between signed and unsigned
> integer expressions [-Wsign-compare]
> for(int k=0; k<elecStates->size(); k++){
> ~^~~~~~~~~~~~~~~~~~~
> 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 between signed and unsigned
> integer expressions [-Wsign-compare]
> for(int k=0; k<elecStates->size(); k++){
> ~^~~~~~~~~~~~~~~~~~~
> 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 between signed and unsigned
> integer expressions [-Wsign-compare]
> for(int k=0; k<elecStates->size(); k++){
> ~^~~~~~~~~~~~~~~~~~~
> zindo/ZindoS.cpp: In member function 'virtual void
> MolDS_zindo::ZindoS::OutputCISResults() const':
> zindo/ZindoS.cpp:1793:8: warning: unused variable 'numberActiveOcc'
> [-Wunused-variable]
> int numberActiveOcc = Parameters::GetInstance()->GetActiveOccCIS();
> ^~~~~~~~~~~~~~~
> zindo/ZindoS.cpp:1794:8: warning: unused variable 'numberActiveVir'
> [-Wunused-variable]
> int numberActiveVir = Parameters::GetInstance()->GetActiveVirCIS();
> ^~~~~~~~~~~~~~~
> zindo/ZindoS.cpp: In member function 'void
> MolDS_zindo::ZindoS::OutputCISMulliken() const':
> zindo/ZindoS.cpp:1963:18: warning: comparison between signed and unsigned
> integer expressions [-Wsign-compare]
> 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 between signed and unsigned
> integer expressions [-Wsign-compare]
> for(int k=0; k<elecStates->size(); k++){
> ~^~~~~~~~~~~~~~~~~~~
> zindo/ZindoS.cpp: In member function 'void
> MolDS_zindo::ZindoS::DoCISDavidson()':
> zindo/ZindoS.cpp:2133:8: warning: unused variable 'numberOcc'
> [-Wunused-variable]
> int numberOcc = Parameters::GetInstance()->GetActiveOccCIS();
> ^~~~~~~~~
> zindo/ZindoS.cpp:2134:8: warning: unused variable 'numberVir'
> [-Wunused-variable]
> int numberVir = Parameters::GetInstance()->GetActiveVirCIS();
> ^~~~~~~~~
> zindo/ZindoS.cpp: In member function 'void
> MolDS_zindo::ZindoS::CalcEtaMatrixForce(const std::vector<int>&)':
> zindo/ZindoS.cpp:2730:21: warning: comparison between signed and unsigned
> integer expressions [-Wsign-compare]
> for(int n=0; n<elecStates.size(); n++){
> ~^~~~~~~~~~~~~~~~~~
> zindo/ZindoS.cpp: In member function 'void
> MolDS_zindo::ZindoS::CalcZMatrixForce(const std::vector<int>&)':
> zindo/ZindoS.cpp:2814:21: warning: comparison between signed and unsigned
> integer expressions [-Wsign-compare]
> for(int n=0; n<elecStates.size(); n++){
> ~^~~~~~~~~~~~~~~~~~
> zindo/ZindoS.cpp: In member function 'double
> MolDS_zindo::ZindoS::GetZMatrixForceElement(const double*, const double*,
> const double* const*, const std::vector<MolDS_zindo::ZindoS::MoIndexPair>&,
> const std::vector<MolDS_zindo::ZindoS::MoIndexPair>&, int, int) const':
> zindo/ZindoS.cpp:2893:18: warning: comparison between signed and unsigned
> integer expressions [-Wsign-compare]
> for(int i=0; i<nonRedundantQIndeces.size(); i++){
> ~^~~~~~~~~~~~~~~~~~~~~~~~~~~~
> zindo/ZindoS.cpp:2900:18: warning: comparison between signed and unsigned
> integer expressions [-Wsign-compare]
> for(int i=0; i<redundantQIndeces.size(); i++){
> ~^~~~~~~~~~~~~~~~~~~~~~~~~
> zindo/ZindoS.cpp: In member function 'void
> MolDS_zindo::ZindoS::CalcQVector(double*, const double*, const double*
> const*, const double* const*, const double* const*, const
> std::vector<MolDS_zindo::ZindoS::MoIndexPair>&, const
> std::vector<MolDS_zindo::ZindoS::MoIndexPair>&) const':
> zindo/ZindoS.cpp:3050:18: warning: comparison between signed and unsigned
> integer expressions [-Wsign-compare]
> for(int i=0; i<nonRedundantQIndeces.size(); i++){
> ~^~~~~~~~~~~~~~~~~~~~~~~~~~~~
> zindo/ZindoS.cpp:3080:18: warning: comparison between signed and unsigned
> integer expressions [-Wsign-compare]
> for(int i=0; i<redundantQIndeces.size(); i++){
> ~^~~~~~~~~~~~~~~~~~~~~~~~~
> zindo/ZindoS.cpp: In member function 'virtual double
> MolDS_zindo::ZindoS::GetSmallQElement(int, int, const double* const*, const
> double* const*, const double* const*) const':
> zindo/ZindoS.cpp:3135:20: warning: unused variable 'rAB' [-Wunused-variable]
> double rAB = this->molecule->GetDistanceAtoms(atomA, atomB);
> ^~~
> zindo/ZindoS.cpp: In member function 'void
> MolDS_zindo::ZindoS::CalcAuxiliaryVector(double*, const double*, const
> double* const*, const std::vector<MolDS_zindo::ZindoS::MoIndexPair>&, const
> std::vector<MolDS_zindo::ZindoS::MoIndexPair>&) const':
> zindo/ZindoS.cpp:3296:18: warning: comparison between signed and unsigned
> integer expressions [-Wsign-compare]
> for(int i=0; i<nonRedundantQIndeces.size(); i++){
> ~^~~~~~~~~~~~~~~~~~~~~~~~~~~~
> zindo/ZindoS.cpp: In member function 'virtual void
> MolDS_zindo::ZindoS::CalcForce(const std::vector<int>&)':
> zindo/ZindoS.cpp:3753:33: warning: comparison between signed and unsigned
> integer expressions [-Wsign-compare]
> for(int n=0; n<elecStates.size(); n++){
> ~^~~~~~~~~~~~~~~~~~
> zindo/ZindoS.cpp:3763:30: warning: comparison between signed and unsigned
> integer expressions [-Wsign-compare]
> for(int n=0; n<elecStates.size(); n++){
> ~^~~~~~~~~~~~~~~~~~
> zindo/ZindoS.cpp:3697:23: warning: unused variable 'rAB' [-Wunused-variable]
> double rAB = this->molecule->GetDistanceAtoms(atomA, atomB);
> ^~~
> In file included from zindo/ZindoS.cpp:36:0:
> 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:97:65: required from here
> zindo/../base/MallocerFreer.h:183:10: warning: unused variable 'p1d'
> [-Wunused-variable]
> T *p1d=NULL, **p2d=NULL, ***p3d=NULL,****p4d=NULL;
> ^~~
> zindo/../base/MallocerFreer.h:183:22: warning: unused variable 'p2d'
> [-Wunused-variable]
> T *p1d=NULL, **p2d=NULL, ***p3d=NULL,****p4d=NULL;
> ^~~
> In file included from zindo/ZindoS.cpp:39:0:
> zindo/../mpi/MpiProcess.h: In instantiation of 'void
> MolDS_mpi::MpiProcess::Recv(int, int, T*, MolDS_mpi::molds_mpi_int) [with T =
> double; MolDS_mpi::molds_mpi_int = long int]':
> zindo/ZindoS.cpp:1267:131: required from here
> zindo/../mpi/MpiProcess.h:54:31: warning: comparison between signed and
> unsigned integer expressions [-Wsign-compare]
> for(molds_mpi_int i=0; i<chunks.size(); i++){
> ~^~~~~~~~~~~~~~
> zindo/../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]':
> zindo/ZindoS.cpp:1276:129: required from here
> zindo/../mpi/MpiProcess.h:40:31: warning: comparison between signed and
> unsigned integer expressions [-Wsign-compare]
> for(molds_mpi_int i=0; i<chunks.size(); i++){
> ~^~~~~~~~~~~~~~
> zindo/../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]':
> zindo/ZindoS.cpp:1294:123: required from here
> zindo/../mpi/MpiProcess.h:69:31: warning: comparison between signed and
> unsigned integer expressions [-Wsign-compare]
> for(molds_mpi_int i=0; i<chunks.size(); i++){
> ~^~~~~~~~~~~~~~
> In file included from zindo/ZindoS.cpp:40:0:
> zindo/../mpi/AsyncCommunicator.h: In instantiation of 'void
> MolDS_mpi::AsyncCommunicator::Run() [with T = double]':
> zindo/ZindoS.cpp:2360:113: required from here
> zindo/../mpi/AsyncCommunicator.h:32:11: warning: unused variable 'mpiRank'
> [-Wunused-variable]
> int mpiRank = MolDS_mpi::MpiProcess::GetInstance()->GetRank();
> ^~~~~~~
> In file included from zindo/ZindoS.cpp:39:0:
> zindo/../mpi/MpiProcess.h: In instantiation of 'void
> MolDS_mpi::MpiProcess::SplitMessage2Chunks(std::vector<MolDS_mpi::MpiProcess::Chunk>&,
> int, T*, MolDS_mpi::molds_mpi_int) const [with T = double;
> MolDS_mpi::molds_mpi_int = long int]':
> zindo/../mpi/MpiProcess.h:53:7: 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]'
> zindo/ZindoS.cpp:1267:131: required from here
> zindo/../mpi/MpiProcess.h:177:16: warning: narrowing conversion of 'num' from
> 'MolDS_mpi::molds_mpi_int {aka long int}' to 'int' inside { } [-Wnarrowing]
> Chunk chunk = {origianlTag, 0, num};
> ^~~~~
> zindo/../mpi/MpiProcess.h: In instantiation of 'void
> MolDS_mpi::MpiProcess::SplitMessage2Chunks(std::vector<MolDS_mpi::MpiProcess::Chunk>&,
> int, T*, MolDS_mpi::molds_mpi_int) const [with T = const double;
> MolDS_mpi::molds_mpi_int = long int]':
> zindo/../mpi/MpiProcess.h:39:7: 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]'
> zindo/ZindoS.cpp:1276:129: required from here
> zindo/../mpi/MpiProcess.h:177:16: warning: narrowing conversion of 'num' from
> 'MolDS_mpi::molds_mpi_int {aka long int}' to 'int' inside { } [-Wnarrowing]
> In file included from zindo/ZindoS.cpp:39:0:
> 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:105:10: 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]'
> zindo/ZindoS.cpp:3843:116: required from here
> zindo/../mpi/MpiProcess.h:92:31: warning: comparison between signed and
> unsigned integer expressions [-Wsign-compare]
> for(molds_mpi_int i=0; i<chunks.size(); i++){
> ~^~~~~~~~~~~~~~
> mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Mndo.o
> mndo/Mndo.cpp -g -Wall -fopenmp -O2 -fopenmp -c
> mndo/Mndo.cpp: In member function 'virtual double
> MolDS_mndo::Mndo::GetMolecularIntegralElement(int, int, int, int, const
> MolDS_base::Molecule&, const double* const*, const double* const*) const':
> mndo/Mndo.cpp:730:37: warning: unused variable 'orbitalSigma'
> [-Wunused-variable]
> OrbitalType orbitalSigma =
> atomB.GetValence(sigma-firstAOIndexB);
> ^~~~~~~~~~~~
> mndo/Mndo.cpp: In member function 'virtual void
> MolDS_mndo::Mndo::CalcCISMatrix(double**) const':
> mndo/Mndo.cpp:885:46: warning: unused variable 'orbitalSigma'
> [-Wunused-variable]
> OrbitalType orbitalSigma =
> atomB.GetValence(sigma-firstAOIndexB);
> ^~~~~~~~~~~~
> 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]
> int firstAOIndexA = atomA.GetFirstAOIndex();
> ^~~~~~~~~~~~~
> mndo/Mndo.cpp:1840:20: warning: unused variable 'lastAOIndexA'
> [-Wunused-variable]
> int lastAOIndexA = atomA.GetLastAOIndex();
> ^~~~~~~~~~~~
> mndo/Mndo.cpp: In member function 'void
> MolDS_mndo::Mndo::CalcOrbitalElectronPopulation1stDerivatives(double****)
> const':
> mndo/Mndo.cpp:2022:36: warning: comparison between signed and unsigned
> integer expressions [-Wsign-compare]
> for(int k=0; k<nonRedundantQIndeces.size(); k++){
> ~^~~~~~~~~~~~~~~~~~~~~~~~~~~~
> mndo/Mndo.cpp: In member function 'void
> MolDS_mndo::Mndo::CalcStaticFirstOrderFock(double*, const
> std::vector<MolDS_zindo::ZindoS::MoIndexPair>&, const
> std::vector<MolDS_zindo::ZindoS::MoIndexPair>&, int,
> MolDS_base::CartesianType) const':
> mndo/Mndo.cpp:2192:27: warning: comparison between signed and unsigned
> integer expressions [-Wsign-compare]
> for(int i=0;
> i<nonRedundantQIndeces.size()+redundantQIndeces.size();i++){
>
> ~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
> mndo/Mndo.cpp:2194:20: warning: comparison between signed and unsigned
> integer expressions [-Wsign-compare]
> if(i<nonRedundantQIndeces.size()){
> ~^~~~~~~~~~~~~~~~~~~~~~~~~~~~
> mndo/Mndo.cpp: In member function 'void
> MolDS_mndo::Mndo::CalcMatrixCPHF(double**, const
> std::vector<MolDS_zindo::ZindoS::MoIndexPair>&, const
> std::vector<MolDS_zindo::ZindoS::MoIndexPair>&) const':
> mndo/Mndo.cpp:2393:17: warning: comparison between signed and unsigned
> integer expressions [-Wsign-compare]
> if(i<nonRedundantQIndeces.size()){
> ~^~~~~~~~~~~~~~~~~~~~~~~~~~~~
> mndo/Mndo.cpp:2407:24: warning: comparison between signed and unsigned
> integer expressions [-Wsign-compare]
> for(int i=0; i<nonRedundantQIndeces.size(); i++){
> ~^~~~~~~~~~~~~~~~~~~~~~~~~~~~
> mndo/Mndo.cpp:2410:27: warning: comparison between signed and unsigned
> integer expressions [-Wsign-compare]
> for(int j=0; j<nonRedundantQIndeces.size(); j++){
> ~^~~~~~~~~~~~~~~~~~~~~~~~~~~~
> mndo/Mndo.cpp:2422:27: warning: comparison between signed and unsigned
> integer expressions [-Wsign-compare]
> for(int j=0; j<nonRedundantQIndeces.size(); j++){
> ~^~~~~~~~~~~~~~~~~~~~~~~~~~~~
> mndo/Mndo.cpp: In member function 'virtual void
> MolDS_mndo::Mndo::CalcForce(const std::vector<int>&)':
> mndo/Mndo.cpp:2757:33: warning: comparison between signed and unsigned
> integer expressions [-Wsign-compare]
> for(int n=0; n<elecStates.size(); n++){
> ~^~~~~~~~~~~~~~~~~~
> mndo/Mndo.cpp:2770:30: warning: comparison between signed and unsigned
> integer expressions [-Wsign-compare]
> for(int n=0; n<elecStates.size(); n++){
> ~^~~~~~~~~~~~~~~~~~
> mndo/Mndo.cpp:2703:20: warning: unused variable 'firstAOIndexB'
> [-Wunused-variable]
> int firstAOIndexB = atomB.GetFirstAOIndex();
> ^~~~~~~~~~~~~
> mndo/Mndo.cpp:2704:20: warning: unused variable 'lastAOIndexB'
> [-Wunused-variable]
> int lastAOIndexB = atomB.GetLastAOIndex();
> ^~~~~~~~~~~~
> mndo/Mndo.cpp:2667:11: warning: unused variable 'firstAOIndexA'
> [-Wunused-variable]
> int firstAOIndexA = atomA.GetFirstAOIndex();
> ^~~~~~~~~~~~~
> mndo/Mndo.cpp:2668:11: warning: unused variable 'lastAOIndexA'
> [-Wunused-variable]
> int lastAOIndexA = atomA.GetLastAOIndex();
> ^~~~~~~~~~~~
> mndo/Mndo.cpp: In member function 'void
> MolDS_mndo::Mndo::CalcTwoElecsTwoAtomCores(double******, const
> MolDS_base::Molecule&) const':
> mndo/Mndo.cpp:3574:8: warning: unused variable 'mpiHeadRank'
> [-Wunused-variable]
> int mpiHeadRank = MolDS_mpi::MpiProcess::GetInstance()->GetHeadRank();
> ^~~~~~~~~~~
> mndo/Mndo.cpp: In member function 'void
> MolDS_mndo::Mndo::CalcTwoElecsAtomEpcCores(double******, const
> MolDS_base::Molecule&) const':
> mndo/Mndo.cpp:3693:8: warning: unused variable 'mpiHeadRank'
> [-Wunused-variable]
> int mpiHeadRank = MolDS_mpi::MpiProcess::GetInstance()->GetHeadRank();
> ^~~~~~~~~~~
> In file included from mndo/Mndo.cpp:34:0:
> 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:99:54: required from here
> mndo/../base/MallocerFreer.h:183:10: warning: unused variable 'p1d'
> [-Wunused-variable]
> T *p1d=NULL, **p2d=NULL, ***p3d=NULL,****p4d=NULL;
> ^~~
> mndo/../base/MallocerFreer.h:183:22: warning: unused variable 'p2d'
> [-Wunused-variable]
> T *p1d=NULL, **p2d=NULL, ***p3d=NULL,****p4d=NULL;
> ^~~
> In file included from mndo/Mndo.cpp:37:0:
> 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:988:104: required from here
> mndo/../mpi/MpiProcess.h:54:31: warning: comparison between signed and
> unsigned integer expressions [-Wsign-compare]
> 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:997:102: required from here
> mndo/../mpi/MpiProcess.h:40:31: warning: comparison between signed and
> unsigned integer expressions [-Wsign-compare]
> 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:1002:125: required from here
> mndo/../mpi/MpiProcess.h:69:31: warning: comparison between signed and
> unsigned integer expressions [-Wsign-compare]
> for(molds_mpi_int i=0; i<chunks.size(); i++){
> ~^~~~~~~~~~~~~~
> In file included from mndo/Mndo.cpp:38:0:
> mndo/../mpi/AsyncCommunicator.h: In instantiation of 'void
> MolDS_mpi::AsyncCommunicator::Run() [with T = double]':
> mndo/Mndo.cpp:3577:113: required from here
> mndo/../mpi/AsyncCommunicator.h:32:11: warning: unused variable 'mpiRank'
> [-Wunused-variable]
> int mpiRank = MolDS_mpi::MpiProcess::GetInstance()->GetRank();
> ^~~~~~~
> In file included from mndo/Mndo.cpp:37:0:
> mndo/../mpi/MpiProcess.h: In instantiation of 'void
> MolDS_mpi::MpiProcess::SplitMessage2Chunks(std::vector<MolDS_mpi::MpiProcess::Chunk>&,
> int, T*, MolDS_mpi::molds_mpi_int) const [with T = double;
> MolDS_mpi::molds_mpi_int = long int]':
> mndo/../mpi/MpiProcess.h:53:7: 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]'
> mndo/Mndo.cpp:988:104: required from here
> mndo/../mpi/MpiProcess.h:177:16: warning: narrowing conversion of 'num' from
> 'MolDS_mpi::molds_mpi_int {aka long int}' to 'int' inside { } [-Wnarrowing]
> Chunk chunk = {origianlTag, 0, num};
> ^~~~~
> mndo/../mpi/MpiProcess.h: In instantiation of 'void
> MolDS_mpi::MpiProcess::SplitMessage2Chunks(std::vector<MolDS_mpi::MpiProcess::Chunk>&,
> int, T*, MolDS_mpi::molds_mpi_int) const [with T = const double;
> MolDS_mpi::molds_mpi_int = long int]':
> mndo/../mpi/MpiProcess.h:39:7: 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]'
> mndo/Mndo.cpp:997:102: required from here
> mndo/../mpi/MpiProcess.h:177:16: warning: narrowing conversion of 'num' from
> 'MolDS_mpi::molds_mpi_int {aka long int}' to 'int' inside { } [-Wnarrowing]
> In file included from mndo/Mndo.cpp:37:0:
> 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:105:10: 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]'
> mndo/Mndo.cpp:2852:116: required from here
> mndo/../mpi/MpiProcess.h:92:31: warning: comparison between signed and
> unsigned integer expressions [-Wsign-compare]
> for(molds_mpi_int i=0; i<chunks.size(); i++){
> ~^~~~~~~~~~~~~~
> mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Am1.o
> am1/Am1.cpp -g -Wall -fopenmp -O2 -fopenmp -c
> am1/Am1.cpp: In member function 'virtual double
> MolDS_am1::Am1::GetDiatomCoreRepulsionEnergy(int, int) const':
> am1/Am1.cpp:147:11: warning: unused variable 'alphaA' [-Wunused-variable]
> double alphaA = atomA.GetNddoAlpha(this->theory);
> ^~~~~~
> am1/Am1.cpp:148:11: warning: unused variable 'alphaB' [-Wunused-variable]
> double alphaB = atomB.GetNddoAlpha(this->theory);
> ^~~~~~
> am1/Am1.cpp: In member function 'virtual double
> MolDS_am1::Am1::GetDiatomCoreRepulsion1stDerivative(int, int,
> MolDS_base::CartesianType) const':
> am1/Am1.cpp:179:11: warning: unused variable 'alphaA' [-Wunused-variable]
> double alphaA = atomA.GetNddoAlpha(this->theory);
> ^~~~~~
> am1/Am1.cpp:180:11: warning: unused variable 'alphaB' [-Wunused-variable]
> double alphaB = atomB.GetNddoAlpha(this->theory);
> ^~~~~~
> am1/Am1.cpp: In member function 'virtual double
> MolDS_am1::Am1::GetDiatomCoreRepulsion2ndDerivative(int, int,
> MolDS_base::CartesianType, MolDS_base::CartesianType) const':
> am1/Am1.cpp:220:11: warning: unused variable 'alphaA' [-Wunused-variable]
> double alphaA = atomA.GetNddoAlpha(this->theory);
> ^~~~~~
> am1/Am1.cpp:221:11: warning: unused variable 'alphaB' [-Wunused-variable]
> double alphaB = atomB.GetNddoAlpha(this->theory);
> ^~~~~~
> mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Am1D.o
> am1/Am1D.cpp -g -Wall -fopenmp -O2 -fopenmp -c
> mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Pm3.o
> pm3/Pm3.cpp -g -Wall -fopenmp -O2 -fopenmp -c
> mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Pm3D.o
> pm3/Pm3D.cpp -g -Wall -fopenmp -O2 -fopenmp -c
> mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Pm3Pddg.o
> pm3/Pm3Pddg.cpp -g -Wall -fopenmp -O2 -fopenmp -c
> pm3/Pm3Pddg.cpp: In member function 'virtual double
> MolDS_pm3::Pm3Pddg::GetDiatomCoreRepulsion2ndDerivative(int, int,
> MolDS_base::CartesianType, MolDS_base::CartesianType) const':
> pm3/Pm3Pddg.cpp:213:11: warning: unused variable 'pddgExponent'
> [-Wunused-variable]
> double pddgExponent = -10.0;
> ^~~~~~~~~~~~
> mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o
> obj/ElectronicStructureFactory.o
> base/factories/ElectronicStructureFactory.cpp -g -Wall -fopenmp -O2 -fopenmp
> -c
> mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/MD.o
> md/MD.cpp -g -Wall -fopenmp -O2 -fopenmp -c
> md/MD.cpp: In member function 'void MolDS_md::MD::DoMD()':
> md/MD.cpp:81:11: warning: unused variable 'time' [-Wunused-variable]
> 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 between signed and unsigned integer
> expressions [-Wsign-compare]
> for(int i=0; i<this->enableTheoryTypes.size();i++){
> ~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
> mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/MC.o
> mc/MC.cpp -g -Wall -fopenmp -O2 -fopenmp -c
> mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/RPMD.o
> rpmd/RPMD.cpp -g -Wall -fopenmp -O2 -fopenmp -c
> 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]
> double kB = Parameters::GetInstance()->GetBoltzmann();
> ^~
> rpmd/RPMD.cpp:171:8: warning: unused variable 'numAtom' [-Wunused-variable]
> int numAtom = refferenceMolecule.GetNumberAtoms();
> ^~~~~~~
> rpmd/RPMD.cpp: In member function 'void
> MolDS_rpmd::RPMD::CheckEnableTheoryType(MolDS_base::TheoryType, int)':
> rpmd/RPMD.cpp:347:21: warning: comparison between signed and unsigned integer
> expressions [-Wsign-compare]
> for(int i=0; i<this->enableGroundStateTheoryTypes.size();i++){
> ~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
> rpmd/RPMD.cpp:355:21: warning: comparison between signed and unsigned integer
> expressions [-Wsign-compare]
> for(int i=0; i<this->enableExcitedStateTheoryTypes.size();i++){
> ~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
> mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/NASCO.o
> nasco/NASCO.cpp -g -Wall -fopenmp -O2 -fopenmp -c
> nasco/NASCO.cpp: In member function 'void
> MolDS_nasco::NASCO::DoNASCO(MolDS_base::Molecule&)':
> nasco/NASCO.cpp:93:11: warning: unused variable 'time' [-Wunused-variable]
> 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 between signed and unsigned
> integer expressions [-Wsign-compare]
> for(int i=0; i<this->enableTheoryTypes.size();i++){
> ~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
> mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o
> obj/Optimizer.o optimization/Optimizer.cpp -g -Wall -fopenmp -O2 -fopenmp -c
> optimization/Optimizer.cpp: In member function 'void
> MolDS_optimization::Optimizer::CheckEnableTheoryType(MolDS_base::TheoryType)
> const':
> optimization/Optimizer.cpp:118:18: warning: comparison between signed and
> unsigned integer expressions [-Wsign-compare]
> for(int i=0; i<this->enableTheoryTypes.size();i++){
> ~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
> mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o
> obj/ConjugateGradient.o optimization/ConjugateGradient.cpp -g -Wall -fopenmp
> -O2 -fopenmp -c
> mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o
> obj/SteepestDescent.o optimization/SteepestDescent.cpp -g -Wall -fopenmp -O2
> -fopenmp -c
> mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/BFGS.o
> optimization/BFGS.cpp -g -Wall -fopenmp -O2 -fopenmp -c
> 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:123:13: warning: unused variable 'vectorOldCoordinates'
> [-Wunused-variable]
> double* vectorOldCoordinates = NULL;
> ^~~~~~~~~~~~~~~~~~~~
> mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/GEDIIS.o
> optimization/GEDIIS.cpp -g -Wall -fopenmp -O2 -fopenmp -c
> optimization/GEDIIS.cpp: In member function 'virtual void
> MolDS_optimization::GEDIIS::SearchMinimum(boost::shared_ptr<MolDS_base::ElectronicStructure>,
> MolDS_base::Molecule&, double*, bool*) const':
> optimization/GEDIIS.cpp:98:13: warning: unused variable
> 'vectorOldCoordinates' [-Wunused-variable]
> double* vectorOldCoordinates = NULL;
> ^~~~~~~~~~~~~~~~~~~~
> optimization/GEDIIS.cpp: In member function 'void
> MolDS_optimization::GEDIIS::GEDIISHistory::AddEntry(double, const
> MolDS_base::Molecule&, const double* const*)':
> optimization/GEDIIS.cpp:277:30: warning: comparison between signed and
> unsigned integer expressions [-Wsign-compare]
> if(this->entryList.size() > this->maxEntryCount){
> ~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~
> In file included from optimization/GEDIIS.cpp:49:0:
> optimization/GEDIIS.h: In constructor
> 'MolDS_optimization::GEDIIS::GEDIISHistory::Entry::Entry(double, const
> MolDS_base::Molecule&, const double* const*)':
> optimization/GEDIIS.h:61:19: warning:
> 'MolDS_optimization::GEDIIS::GEDIISHistory::Entry::energy' will be
> initialized after [-Wreorder]
> double energy;
> ^~~~~~
> optimization/GEDIIS.h:60:19: warning: 'int
> MolDS_optimization::GEDIIS::GEDIISHistory::Entry::numAtoms' [-Wreorder]
> int numAtoms;
> ^~~~~~~~
> optimization/GEDIIS.cpp:287:1: warning: when initialized here [-Wreorder]
> GEDIIS::GEDIISHistory::Entry::Entry(double energy,
> ^~~~~~
> mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o
> obj/OptimizerFactory.o base/factories/OptimizerFactory.cpp -g -Wall -fopenmp
> -O2 -fopenmp -c
> mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/MolDS.o
> base/MolDS.cpp -g -Wall -fopenmp -O2 -fopenmp -c
> mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Main.o
> Main.cpp -g -Wall -fopenmp -O2 -fopenmp -c
> mpicxx -o molds -Wl,-rpath=/usr//lib/ -Wl,-rpath=/usr/lib/openblas-base
> obj/Enums.o obj/PrintController.o
> obj/MolDSException.o
> obj/MallocerFreer.o obj/MpiProcess.o obj/AsyncCommunicator.o
> obj/Blas.o obj/Lapack.o obj/Utilities.o
> obj/MathUtilities.o obj/EularAngle.o obj/Parameters.o obj/Atom.o
> obj/Hatom.o obj/Liatom.o obj/Catom.o
> obj/Natom.o obj/Oatom.o obj/Satom.o
> obj/EnvironmentalPointCharge.o obj/AtomFactory.o
> obj/Molecule.o obj/InputParser.o obj/GTOExpansionSTO.o
> obj/RealSphericalHarmonicsIndex.o obj/MOLogger.o
> obj/DensityLogger.o obj/HoleDensityLogger.o
> obj/ParticleDensityLogger.o obj/Cndo2.o
> obj/Indo.o obj/ZindoS.o obj/Mndo.o
> obj/Am1.o obj/Am1D.o obj/Pm3.o obj/Pm3D.o obj/Pm3Pddg.o
> obj/ElectronicStructureFactory.o obj/MD.o obj/MC.o obj/RPMD.o
> obj/NASCO.o obj/Optimizer.o obj/ConjugateGradient.o
> obj/SteepestDescent.o obj/BFGS.o obj/GEDIIS.o
> obj/OptimizerFactory.o obj/MolDS.o obj/Main.o -L/usr//lib/
> -L/usr/lib/openblas-base -lstdc++ -lm -lpthread -lgomp -L/usr/lib/lapack/
> -llapacke -lmpi -lmpi_cxx -lboost_serialization -lboost_mpi -lboost_thread
> -lboost_system -lopenblas
> /usr/lib/gcc/x86_64-linux-gnu/7/../../../x86_64-linux-gnu/liblapacke.so:
> undefined reference to `ssytrs_aa_2stage_'
> /usr/lib/gcc/x86_64-linux-gnu/7/../../../x86_64-linux-gnu/liblapacke.so:
> undefined reference to `ssysv_aa_2stage_'
> /usr/lib/gcc/x86_64-linux-gnu/7/../../../x86_64-linux-gnu/liblapacke.so:
> undefined reference to `ssytrf_aa_2stage_'
> /usr/lib/gcc/x86_64-linux-gnu/7/../../../x86_64-linux-gnu/liblapacke.so:
> undefined reference to `dsytrf_aa_2stage_'
> /usr/lib/gcc/x86_64-linux-gnu/7/../../../x86_64-linux-gnu/liblapacke.so:
> undefined reference to `chetrf_aa_2stage_'
> /usr/lib/gcc/x86_64-linux-gnu/7/../../../x86_64-linux-gnu/liblapacke.so:
> undefined reference to `csytrf_aa_2stage_'
> /usr/lib/gcc/x86_64-linux-gnu/7/../../../x86_64-linux-gnu/liblapacke.so:
> undefined reference to `chetrs_aa_2stage_'
> /usr/lib/gcc/x86_64-linux-gnu/7/../../../x86_64-linux-gnu/liblapacke.so:
> undefined reference to `zhetrf_aa_2stage_'
> /usr/lib/gcc/x86_64-linux-gnu/7/../../../x86_64-linux-gnu/liblapacke.so:
> undefined reference to `dsytrs_aa_2stage_'
> /usr/lib/gcc/x86_64-linux-gnu/7/../../../x86_64-linux-gnu/liblapacke.so:
> undefined reference to `zhesv_aa_2stage_'
> /usr/lib/gcc/x86_64-linux-gnu/7/../../../x86_64-linux-gnu/liblapacke.so:
> undefined reference to `zsytrs_aa_2stage_'
> /usr/lib/gcc/x86_64-linux-gnu/7/../../../x86_64-linux-gnu/liblapacke.so:
> undefined reference to `csytrs_aa_2stage_'
> /usr/lib/gcc/x86_64-linux-gnu/7/../../../x86_64-linux-gnu/liblapacke.so:
> undefined reference to `zsytrf_aa_2stage_'
> /usr/lib/gcc/x86_64-linux-gnu/7/../../../x86_64-linux-gnu/liblapacke.so:
> undefined reference to `chesv_aa_2stage_'
> /usr/lib/gcc/x86_64-linux-gnu/7/../../../x86_64-linux-gnu/liblapacke.so:
> undefined reference to `csysv_aa_2stage_'
> /usr/lib/gcc/x86_64-linux-gnu/7/../../../x86_64-linux-gnu/liblapacke.so:
> undefined reference to `dsysv_aa_2stage_'
> /usr/lib/gcc/x86_64-linux-gnu/7/../../../x86_64-linux-gnu/liblapacke.so:
> undefined reference to `zsysv_aa_2stage_'
> /usr/lib/gcc/x86_64-linux-gnu/7/../../../x86_64-linux-gnu/liblapacke.so:
> undefined reference to `zhetrs_aa_2stage_'
> collect2: error: ld returned 1 exit status
The full build log is available from:
http://aws-logs.debian.net/2018/05/02/molds_0.3.1-1_unstable.log
A list of current common problems and possible solutions is available at
http://wiki.debian.org/qa.debian.org/FTBFS . You're welcome to contribute!
About the archive rebuild: The rebuild was done on EC2 VM instances from
Amazon Web Services, using a clean, minimal and up-to-date chroot. Every
failed build was retried once to eliminate random failures.
