[gmx-users] gromacs with mps

Szilárd Páll pall.szilard at gmail.com
Tue Aug 7 14:44:21 CEST 2018


It does sound like a CUDA/MPS setup issue, GROMACS uses relatively small
amount of GPU memory, so unless you are using a very skinny GPU or a very
large input, it's most likely not a GROMACS issue.

BTW, have you made sure that your GPUs are not in process-exclusive mode?


On Fri, Jul 27, 2018 at 9:21 PM Mahmood Naderan <nt_mahmood at yahoo.com>

> Hi
> Has anyone run gmx_mpi with MPS? Even with small input files (which are
> working fine when MPS is turned off), I get out of memory error from the
> GPU device.
> Don't know if there is a bug inside cuda or gromacs. I see some other
> related topics for other programs. So, it sound like a cuda problem.
> If you have worked with MPS, please let me know.
> Regards,
> Mahmood
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