[gmx-users] how to increase GMX_OPENMP_MAX_THREADS

Lalehan Ozalp lalehan.ozalp at gmail.com
Wed Feb 27 11:13:41 CET 2019

Dear Carsten,  thank you for your advice. I'd tried gmx mdrun -deffnm
md_0_30 -ntmpi 4 -ntomp 18 -npme 1 -pme gpu -nb gpu, then tried -ntmpi 8
-ntomp 9, later tried -ntmpi 12 -ntomp 6 (the rest of the command being the
same) and I feel like neither of them make much of a difference. The CPU
performance doesn't seem bad, but the steps are not flowing fast enough. My
system involves 130655 atoms and I'm absolutely sure I ran simulation with
the very same system a month ago, finishing within 2-3 days by only using
option -nt 72. It was the 2016.3 version in which GPU support was disabled.
I'm afraid I don't know how to exploit GPU in the most possible efficient
Anyways, thank you for your suggestion!

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