TURBOMOLE Users Forum

Installation and usage of TURBOMOLE => Parallel Runs => Topic started by: Hypersphere on May 20, 2021, 12:19:33 AM

Title: SMP and PARNODES?
Post by: Hypersphere 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.

Title: Re: SMP and PARNODES?
Post by: uwe 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.