environment variables not read

[chburger]

When I am setting MOLCAS_NPROCS=16
only one core is used nevertheless when I run
python3 -m scine_autocas --xyz_file mol.xyz

This is the output

WorkDir: /scratch/ben/molcas_scratch
MOLCAS_NPROCS: 1
OMP_NUM_THREADS: 1
QCMaquis_CPU: 1

[mmoerchen]

Hi,

I'm one of the AutoCAS developers.
This should be only a bug in the output.

The output shows the default for the corresponding internal variable.
However, in the workflow, all environment variables are copied and only overwritten with the corresponding internal variables, if a specific input is set.

If you compiled the MPI version of OpenMolcas, AutoCAS should start parallel calculations with the speciefied number of processes.
However, QCMaquis is not MPI parallelized, so for this you would need to set OMP_NUM_THREADS.

Best,
Max