[AMBER] Question about running OMP ( openmp ) versions of amber

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From: Wong, Sergio E. via AMBER <amber.ambermd.org>
Date: Tue, 10 Dec 2024 05:26:49 +0000

Dear amber users;

After compiling a few different versions of amber, I struggle to get the OMP pmemd or sander executables to use more than core ( OMP only, no MPI) . I tried setting the OMP_NUM_THREADS variable to different values. I have only tested on amber18 and amber24. Perhaps other versions behave differently. Are there any ideas of what might be going on?

Thanks;
-Sergio
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Received on Mon Dec 09 2024 - 21:30:02 PST