Author Topic: SMP and PARNODES?  (Read 212 times)

Hypersphere

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SMP and PARNODES?
« on: May 20, 2021, 12:19:33 AM »
Regarding parallel execution of Turbomole jobs on a single workstation with a multiple-core CPU (in my case, an AMD Threadripper 3970X with 32 cores and 64 threads), I understand that I should set an environment variable "export PARA_ARCH=SMP" rather than MPI. This prompts the following questions:

1. Does setting PARA_ARCH=SMP interfere with other software that makes use of MPI instead of SMP?

2. If I set PARA_ARCH=SMP, is it also necessary to set PARNODES to some numerical value? If so, does this preclude using a different number of cores (or threads?) for jobs run with Turbomole or other software?

Thank you.

uwe

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Re: SMP and PARNODES?
« Reply #1 on: May 21, 2021, 11:15:28 AM »
Those environment variables are TURBOMOLE only and should not affect any other software.
And yes, you have to set $PARNODES if you want to use more than the default of 2 threads.