[gmx-users] problem: gromacs run on gpu

[Nikhil Maroli]

Hi,

you can try using
ntmpi XX  ntomp XXX and try to use the combinations for more details.
http://manual.gromacs.org/documentation/5.1/user-guide/mdrun-performance.html.
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.