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Published 20 hours ago • verified publisher icon qcscine

environment variables not read

Open chburger opened this issue 2 years ago • 1 comments

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

chburger avatar Nov 25 '22 08:11 chburger