[gmx-users] problem: gromacs run on gpu

Nikhil Maroli scinikhil at gmail.com
Fri Jul 7 14:02:44 CEST 2017


you can try using
ntmpi XX  ntomp XXX and try to use the combinations for more details.
Further, I think it's better to use 2 x Tesla K40 instead of using all
three. You may see a performance reduction due to load imbalance and for
optimum to be with more MPI

ranks with 2 to 6 OpenMP threads.

You have to see all the combinations to get better performance.

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