Molcas Forum

tikim

Member

Registered: 2020-04-26

Posts: 2

Issue: compile openmolcas with NECI library

To compile openmolcas with NECI, first I get NECI library through git submodule command. Then I use command:

cmake -DNECI=ON -DMPI=ON -DGA=ON -DOPENMP=ON CC=mpiicc FC=mpiifort

Consequently, I encounter that error:

Run Build Command(s):/bin/gmake cmTC_519bd/fast && /bin/gmake  -f CMakeFiles/cmTC_519bd.dir/build.make CMakeFiles/cmTC_519bd.dir/build
gmake[1]: Entering directory `/home/tikim/program/OpenMolcas/build/CMakeFiles/CMakeTmp'
Building Fortran object CMakeFiles/cmTC_519bd.dir/test_mpi.f90.o
/bin/f95  -I/opt/intel/compilers_and_libraries_2020.0.166/linux/mpi/intel64/include/gfortran/4.8.0 -I/opt/intel/compilers_and_libraries_2020.0.166/linux/mpi/intel64/include  -fno-aggressive-loop-optim
izations -cpp -fdefault-integer-8 -fopenmp    -c /home/tikim/program/OpenMolcas/build/CMakeFiles/FindMPI/test_mpi.f90 -o CMakeFiles/cmTC_519bd.dir/test_mpi.f90.o
/home/tikim/program/OpenMolcas/build/CMakeFiles/FindMPI/test_mpi.f90:2.10:

      use mpi_f08
          1
Fatal Error: File 'mpi_f08.mod' opened at (1) is not a GNU Fortran module file
gmake[1]: *** [CMakeFiles/cmTC_519bd.dir/test_mpi.f90.o] Error 1
gmake[1]: Leaving directory `/home/tikim/program/OpenMolcas/build/CMakeFiles/CMakeTmp'
gmake: *** [cmTC_519bd/fast] Error 2

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,202

Re: Issue: compile openmolcas with NECI library

It might be some mismatch in the compilers. Try https://gitlab.com/Molcas/OpenMolcas/-/ … lelization

nikolay

Member

From: Stuttgart

Registered: 2016-03-21

Posts: 55

Re: Issue: compile openmolcas with NECI library

Your output looks strange, as you define FC=mpiifort, but get error from gnu compiler /bin/f95 with include directory /opt/intel/compilers_and_libraries_2020.0.166/linux/mpi/intel64/include/gfortran/4.8.0 and -fopenmp option.
Try to run cmake in a clean directory, as it sometimes gets confused when reconfigured in a dirty directory.
I would define CC and FC before cmake and make:

CC=mpiicc FC=mpiifort cmake -DNECI=ON -DMPI=ON -DGA=ON -DOPENMP=ON
CC=mpiicc FC=mpiifort make -j

azaichen

Member

Registered: 2023-04-03

Posts: 9

Re: Issue: compile openmolcas with NECI library

Does it not work in current OpenMolcas versions? I get an error from cmake message with the key -DNECI=ON:

At the moment the embedded NECI does not work.  Please use external NECI
instead and contact the developers.  If
https://gitlab.com/Molcas/OpenMolcas/-/issues/346 is resolved we can enable
it again.

How to use it now?

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,202

Re: Issue: compile openmolcas with NECI library

I believe you should use the "uncoupled form" from https://molcas.gitlab.io/OpenMolcas/sph … chcas.html

azaichen

Member

Registered: 2023-04-03

Posts: 9

Re: Issue: compile openmolcas with NECI library

Thank you, Ignacio. Yes. I have done it already, however in this external installation the program require to perform every CI iteration manually and copy results to the working directory. I created some stripts to do it automatically, but it seems like a not the best solution  Is it fine, that RASSCF energy and CI energy have some difference in mHa for this solver?