[gmx-users] gmx mdrun with gpu

[Szilárd Páll]

Share a log file please so we can see the hardware detected, command line
options, etc.
--
Szilárd


On Sun, May 5, 2019 at 3:53 AM Maryam <maryam.kowsar at gmail.com> wrote:

> Hello Reza
> Yes I complied it with GPU and the version of CUDA is 9.1. Any suggestions?
> Thanks.
>
> On Sat., May 4, 2019, 1:45 a.m. Reza Esmaeeli, <goldeagle.93 at gmail.com>
> wrote:
>
> > 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
> > 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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