extpcm tests fail
Dear developers,
I encountered these during the testing after a successful compilation:
----
Total Test time (real) = 5667.90 sec
The following tests FAILED:
422 - extpcm (Failed)
423 - extpcm_lr_static (Failed)
424 - extpcm_lr_dynamic (Failed)
425 - extpcm_opa (Failed)
Errors while running CTest
I know there are problems with PCM for gamma, but for LR and OPA? Maybe I did something wrong?
Setup command was:
setup --mpi --prefix=/opt --blas=/usr/lib/x86_64-linux-gnu/blas/libblas.so --lapack=/usr/lib/x86_64-linux-gnu/lapack/liblapack.so -DENABLE_PCMSOLVER=ON -DENABLE_CXX11_SUPPORT=ON
Output:
FC=mpif90 CC=mpicc CXX=mpicxx cmake -DENABLE_MPI=ON -DENABLE_SGI_MPT=OFF -DENABLE_64BIT_INTEGERS=OFF -DENABLE_STATIC_LINKING=OFF -DEXPLICIT_BLAS_LIB=/usr/lib/x86_64-linux-gnu/blas/libblas.so -DENABLE_AUTO_BLAS=OFF -DEXPLICIT_LAPACK_LIB=/usr/lib/x86_64-linux-gnu/lapack/liblapack.so -DENABLE_AUTO_LAPACK=OFF -DCMAKE_INSTALL_PREFIX=/opt -DCMAKE_BUILD_TYPE=release -DENABLE_PCMSOLVER=ON -DENABLE_CXX11_SUPPORT=ON /opt/dalton_issue
-- Enable srdft module
-- BLAS: using explit library (/usr/lib/x86_64-linux-gnu/blas/libblas.so)
-- LAPACK: using explit library (/usr/lib/x86_64-linux-gnu/lapack/liblapack.so)
-- found 32bit integer mpi module, setting -DUSE_MPI_MOD_F90
-- found an MPI 3 compatible MPI lib, setting -DVAR_HAVE_MPI3
-- GIT_BRANCH : master
/opt/dalton_issue/build/external/pcmsolver/install/lib/libpcm.a;/usr/lib/x86_64-linux-gnu/libz.so
-- System : Linux
-- Processor type : x86_64
-- Fortran compiler flags: -ffloat-store -fcray-pointer -std=legacy -fallow-invalid-boz -fallow-argument-mismatch -m64 -O3 -ffast-math -funroll-loops -ftree-vectorize -w
-- C compiler flags : -std=c99 -DRESTRICT=restrict -DFUNDERSCORE=1 -DHAVE_NO_LSEEK64 -ffloat-store -Wall -m64 -O3 -ffast-math -funroll-loops -ftree-vectorize -Wno-unused
-- Libraries : /opt/dalton_issue/build/external/lib/libqfitlib.a;/opt/dalton_issue/build/lib/libPElib.a;/usr/lib/x86_64-linux-gnu/blas/libblas.so;/usr/lib/x86_64-linux-gnu/lapack/liblapack.so
-- Definitions : MOD_SRDFT;SYS_LINUX;SYS_UNIX;VAR_GFORTRAN;VAR_MPI;USE_MPI_MOD_F90;VAR_HAVE_MPI3;BUILD_GEN1INT;BUILD_QFITLIB;VAR_MFDS;_FILE_OFFSET_BITS=64;IMPLICIT_NONE;BINARY_INFO_AVAILABLE;INSTALL_BASDIR="/opt/dalton_issue/build/basis";HAS_PCMSOLVER;INSTALL_WRKMEM=64000000;INSTALL_MMWORK=1;BUILD_PELIB;BUILD_QFITLIB
CMake Warning:
Manually-specified variables were not used by the project:
ENABLE_CXX11_SUPPORT
-- The Fortran compiler identification is GNU 10.2.1
-- The C compiler identification is GNU 10.2.1
-- The CXX compiler identification is GNU 10.2.1
-- Detecting Fortran compiler ABI info
-- Detecting Fortran compiler ABI info - done
-- Check for working Fortran compiler: /usr/bin/mpif90 - skipped
-- Checking whether /usr/bin/mpif90 supports Fortran 90
-- Checking whether /usr/bin/mpif90 supports Fortran 90 - yes
-- Detecting C compiler ABI info
-- Detecting C compiler ABI info - done
-- Check for working C compiler: /usr/bin/mpicc - skipped
-- Detecting C compile features
-- Detecting C compile features - done
-- Detecting CXX compiler ABI info
-- Detecting CXX compiler ABI info - done
-- Check for working CXX compiler: /usr/bin/mpicxx - skipped
-- Detecting CXX compile features
-- Detecting CXX compile features - done
-- Math lib search order is MKL;ESSL;OPENBLAS;ATLAS;ACML;SYSTEM_NATIVE
-- You can select a specific type by defining for instance -D BLAS_TYPE=ATLAS or -D LAPACK_TYPE=ACML
-- or by redefining MATH_LIB_SEARCH_ORDER
-- Found MPI_C: /usr/bin/mpicc (found version "3.1")
-- Found MPI_CXX: /usr/bin/mpicxx (found version "3.1")
-- Found MPI_Fortran: /usr/bin/mpif90 (found version "3.1")
-- Found MPI: TRUE (found version "3.1")
-- Performing Test MPI_COMPATIBLE
-- Performing Test MPI_COMPATIBLE - Success
-- Performing Test MPI_F90_I4
-- Performing Test MPI_F90_I4 - Success
-- Performing Test MPI_F90_I8
-- Performing Test MPI_F90_I8 - Failed
-- Performing Test ENABLE_MPI3_FEATURES
-- Performing Test ENABLE_MPI3_FEATURES - Success
-- Found Git: /usr/bin/git
-- PCMSolver not found. The pre-packaged version will be built.
-- Polarizable Continuum Model via PCMSolver ENABLED
-- Configuring done
-- Generating done
-- Build files have been written to: /opt/dalton_issue/build
configure step is done
now you need to compile the sources:
$ cd build
$ make
Make output is attached as well...dalton2022_make.log