[gmx-users] gmx mdrun with gpu

Maryam maryam.kowsar at gmail.com
Fri May 3 23:37:52 CEST 2019

Dear all,
I want to run a simulation in gromacs 2019 on a system with 1 gpu and 32
threads. I write this command: gmx mdrun -s md.tpr -v -nb gpu but it seems
it does not recognize gpus and it takes long for the simulation to reach
its end (-ntmpi ntomp and nt seem not working either). In gromacs 2016 with
2 gpus, I use gmx_mpi -s md.tpr -v -gpu_id 1 -nb gpu -ntomp 16 -pin on
-tunepme and it works fine, but the same command regardless of (gpu_id)
does not work in gromacs 2019. What flags should I use to get the best
performance of the simulation?
Thank you.

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