[gmx-users] problem: gromacs run on gpu

leila karami karami.leila1 at gmail.com
Fri Jul 7 22:56:05 CEST 2017

*Dear Nikhil and Szilárd,*
Thanks for your answers.

I want to use only one of GPUs (for example ID =1).
Should I use option -gpu_id 1?

Information of my system hardware is as follows:

Running on 1 node with total 96 cores, 192 logical cores, 3 compatible GPUs

Hardware detected on host cschpc.ut.ac.ir (the node of MPI rank 0).

Since there is 1 node in my system, should I use both of -ntmpi and
-ntomp or just -ntomp?

Should I obtain optimum values for -ntmpi and -ntomp using trial and
error? Is not there another way?

Best wishes.

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