Error in compiling OpenMolcas with OpenMPI
I was trying to compile openMolcas with the gcc 12.2.0
and OpenMPI 5.0.0
. But when I run the cmake command , I get the following error
-- The Fortran compiler identification is GNU 12.2.0
-- The C compiler identification is GNU 12.2.0
-- Detecting Fortran compiler ABI info
-- Detecting Fortran compiler ABI info - done
-- Check for working Fortran compiler: /home/abhishek/storage/OpenMolcas_NEVPT2/compiler/install/bin/gfortran - skipped
-- Checking whether /home/abhishek/storage/OpenMolcas_NEVPT2/compiler/install/bin/gfortran supports Fortran 90
-- Checking whether /home/abhishek/storage/OpenMolcas_NEVPT2/compiler/install/bin/gfortran supports Fortran 90 - yes
-- Detecting C compiler ABI info
-- Detecting C compiler ABI info - done
-- Check for working C compiler: /home/abhishek/storage/OpenMolcas_NEVPT2/compiler/install/bin/gcc - skipped
-- Detecting C compile features
-- Detecting C compile features - done
-- Found Python: /apps/compiler/python/3.6/anaconda3/bin/python3.6 (found version "3.6.7") found components: Interpreter
Configuring compilers:
-- The CXX compiler identification is GNU 12.2.0
-- Detecting CXX compiler ABI info
-- Detecting CXX compiler ABI info - done
-- Check for working CXX compiler: /home/abhishek/storage/OpenMolcas_NEVPT2/compiler/install/bin/g++ - skipped
-- Detecting CXX compile features
-- Detecting CXX compile features - done
Detecting Molcas version info:
-- OPENMOLCAS_VERSION: v23.10-439-g594c779
Detecting system info:
-- OS: Linux-x86_64
-- ADDRMODE: 64
-- PLATFORM: LINUX64
Configuring with MPI parallellization:
-- Found MPI_C: /home/abhishek/storage/OpenMolcas_NEVPT2/compiler/openmpi/install/lib/libmpi.so (found version "3.1")
-- Found MPI_CXX: /home/abhishek/storage/OpenMolcas_NEVPT2/compiler/openmpi/install/lib/libmpi.so (found version "3.1")
-- Found MPI_Fortran: /home/abhishek/storage/OpenMolcas_NEVPT2/compiler/openmpi/install/lib/libmpi_usempif08.so (found version "3.1")
-- Found MPI: TRUE (found version "3.1")
-- MPI_C_INCLUDE_PATH: /storage/abhishek/OpenMolcas_NEVPT2/compiler/openmpi/install/include;/home/abhishek/storage/OpenMolcas_NEVPT2/compiler/openmpi/install/include
-- MPI_Fortran_INCLUDE_PATH: /storage/abhishek/OpenMolcas_NEVPT2/compiler/openmpi/install/include;/storage/abhishek/OpenMolcas_NEVPT2/compiler/openmpi/install/lib;/home/abhishek/storage/OpenMolcas_NEVPT2/compiler/openmpi/install/include;/home/abhishek/storage/OpenMolcas_NEVPT2/compiler/openmpi/install/lib
-- MPI_C_LIBRARIES: /home/abhishek/storage/OpenMolcas_NEVPT2/compiler/openmpi/install/lib/libmpi.so
-- MPI_Fortran_LIBRARIES: /home/abhishek/storage/OpenMolcas_NEVPT2/compiler/openmpi/install/lib/libmpi_usempif08.so;/home/abhishek/storage/OpenMolcas_NEVPT2/compiler/openmpi/install/lib/libmpi_usempi_ignore_tkr.so;/home/abhishek/storage/OpenMolcas_NEVPT2/compiler/openmpi/install/lib/libmpi_mpifh.so;/home/abhishek/storage/OpenMolcas_NEVPT2/compiler/openmpi/install/lib/libmpi.so
-- MPIEXEC: /home/abhishek/storage/OpenMolcas_NEVPT2/compiler/openmpi/install/bin/mpiexec
CMake Error at CMakeLists.txt:603 (message):
Unknown or unsupported MPI implementation:
-- Configuring incomplete, errors occurred!
See also "/home/abhishek/storage/OpenMolcas_NEVPT2/OpenMolcas/build/CMakeFiles/CMakeOutput.log".
See also "/home/abhishek/storage/OpenMolcas_NEVPT2/OpenMolcas/build/CMakeFiles/CMakeError.log".
The cmake command I used was the following
FC=/home/abhishek/storage/OpenMolcas_NEVPT2/compiler/install/bin/gfortran cmake ../ -DMPI=ON -DGA=ON -DHDF5=ON -DDMRG=ON -DNEVPT2=ON -DLINALG=MKL -DMPI_C_COMPILER=$MPICC -DMPI_Fortran_COMPILER=/home/abhishek/storage/OpenMolcas_NEVPT2/compiler/openmpi/install/bin/mpif77 -DMPI_CXX_COMPILER=$MPICXX -DMPIEXEC_EXECUTABLE=/home/abhishek/storage/OpenMolcas_NEVPT2/compiler/openmpi/install/bin/mpiexec
The CMakeError.log file is :https://pastebin.com/8fQE9x4e The CMAkeOutput.log file is :https://pastebin.com/yZ5g2cBR
Edited by Abhishek R Nath