Closed dmrg-learner closed 7 months ago
You should be able to specify the number of cores QCMaquis uses by setting the environment variable OMP_NUM_THREADS
. For example, to do a calculation on 8 cores, you would set export OMP_NUM_THREADS=8
.
You should be able to specify the number of cores QCMaquis uses by setting the environment variable
OMP_NUM_THREADS
. For example, to do a calculation on 8 cores, you would setexport OMP_NUM_THREADS=8
.
Thanks. Now I see (I only used 4 cores)
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&DMRGSCF
only a single process is used
available to each process: 2.0 GB of memory, 4 threads
pid: 20077
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
Hi,
I tried to follow https://gitlab.com/Molcas/OpenMolcas/-/issues/236 by
pymolcas -np 4 011.input
(https://github.com/Molcas/OpenMolcas/blob/dbb6ed0fcd4552d29700dd95d6896ed20c9e5857/test/qcmaquis/011.input)I saw
seems only one core has been used. Any simple way to parallel DMRG-SCF? Thank you very much