Molcas Forum

Sarah

Member

Registered: 2016-08-01

Posts: 40

grid_it/OpenMolcas

Dear Molcas Team,

I would like to obtain *.lus files using OpenMolcas but I encounter the error "Unknown module: grid_it". The same input runs perfectly with Molcas.

PS. while I was configuring OpenMolcas, the grid_it was ON. I know that It requires the grid_it submodule, but I don't know how to get this submodule.

Thank you,
Sarah

Last edited by Sarah (2019-10-30 16:25:36)

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,085

Re: grid_it/OpenMolcas

See https://gitlab.com/Molcas/OpenMolcas/-/ … submodules

git submodule update --init External/grid_it

Sarah

Member

Registered: 2016-08-01

Posts: 40

Re: grid_it/OpenMolcas

Thank you,

I still get the same error, Here is what I did:

Step 1:
~/bin/OpenMolcas > git submodule update --init External/grid_it
Submodule 'External/grid_it' (https://git.code.sf.net/p/gridit/code) registered for path 'External/grid_it'
Cloning into 'External/grid_it'...
remote: Enumerating objects: 23, done.
remote: Counting objects: 100% (23/23), done.
remote: Compressing objects: 100% (23/23), done.
remote: Total 23 (delta 4), reused 0 (delta 0)
Unpacking objects: 100% (23/23), done.
Submodule path 'External/grid_it': checked out '657b64d13019cc14c02a524ab6f53b203ac174e5'

Step 2: ~/bin/OpenMolcas/build > ccmake .

Step 3:Running the same input and the same error "Unknown module: grid_it"

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,085

Re: grid_it/OpenMolcas

Did you enable the GRID_IT option in cmake/ccmake? Did you run make after?

Sarah

Member

Registered: 2016-08-01

Posts: 40

Re: grid_it/OpenMolcas

"Did you enable the GRID_IT option in cmake/ccmake? Yes
"Did you run make after?" Not previously, but now I run make and I get the following error"

[ 11%] Building Fortran object CMakeFiles/ri_util_obj.dir/src/ri_util/create_chunk.f.o
Warning: Nonexistent include directory "/cm/shared/apps/globalarrays/openmpi/gcc/64/5.5/inclu"
/usr/users/sbazzi/bin/OpenMolcas/src/ri_util/create_chunk.f:16:0: fatal error: mafdecls.fh: No such file or directory
#include "mafdecls.fh"
^
compilation terminated.
make[2]: *** [CMakeFiles/ri_util_obj.dir/src/ri_util/create_chunk.f.o] Error 1
make[1]: *** [CMakeFiles/ri_util_obj.dir/all] Error 2
make: *** [all] Error 2

I load the following before I run make:

module load intel/mkl/64/11.3.4/2016.4.258
module load fftw2/openmpi/gcc/64/double/2.1.5
module load openmpi/intel/64/1.10.7
module load hdf5/parallel/openmpi/1.10.1_intel-17.0.2
module load hdf5/parallel/openmpi/1.10.1_intel-17.0.2

I did not have this problem the last time I ran make on the same cluster.

Thanks,
Sarah

Last edited by Sarah (2019-11-01 11:37:06)

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,085

Re: grid_it/OpenMolcas

mafdecls.fh is part of Global Arrays, and it looks like your Global Arrays include path has been garbled.