[gmx-users] Gromacs 2018 and GPU PME

Gmx QA gmxquestions at gmail.com
Fri Feb 9 08:51:53 CET 2018

Hi list,

I am trying out the new gromacs 2018 (really nice so far), but have a few
questions about what command line options I should specify, specifically
with the new gnu pme implementation.

My computer has two CPUs (with 12 cores each, 24 with hyper threading) and
two GPUs, and I currently (with 2018) start simulations like this:

$ gmx mdrun -v -deffnm md -pme gpu -nb gpu -ntmpi 2 -npme 1 -ntomp 24
-gpu_id 01

this works, but gromacs prints the message that 24 omp threads per mpi rank
is likely inefficient. However, trying to reduce the number of omp threads
I see a reduction in performance. Is this message no longer relevant with
gpu pme or am I overlooking something?


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