Parallel DMRG-SCF via pymolcas

[dmrg-learner]

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

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                                              &DMRGSCF

                                   only a single process is used
                       available to each process: 2.0 GB of memory, 1 thread
                                             pid: 13236
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seems only one core has been used. Any simple way to parallel DMRG-SCF? Thank you very much

[weymutht]

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.

[dmrg-learner]

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.

Thanks. Now I see (I only used 4 cores)

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                                              &DMRGSCF

                                   only a single process is used
                       available to each process: 2.0 GB of memory, 4 threads
                                             pid: 20077
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()