[gmx-users] gmx mdrun with gpu
maryam.kowsar at gmail.com
Sun May 5 03:53:18 CEST 2019
Yes I complied it with GPU and the version of CUDA is 9.1. Any suggestions?
On Sat., May 4, 2019, 1:45 a.m. Reza Esmaeeli, <goldeagle.93 at gmail.com>
> Hello Maryam,
> Have you compiled the gromacs 2019 with GPU?
> What version of CUDA do you have?
> - Reza
> On Saturday, May 4, 2019, Maryam <maryam.kowsar at gmail.com> wrote:
> > 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
> > 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
> > 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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