[gmx-users] mdrun-gpu

Szilárd Páll szilard.pall at cbr.su.se
Sat Mar 5 20:18:29 CET 2011

Dear Natalia,

The current mdrun-gpu (which btw uses OpenMM) is capable to run a
single simulation, on a single node, using a single GPU only.


On Fri, Mar 4, 2011 at 6:28 PM, Nathalia Garces <natsgarces at gmail.com> wrote:
> Hello,
> I want to know if it is possible to use "mdrun-gpu" with the command
> "-multi", meaning to use GPUs using paralell simulation.
> When I used it (mdrun-gpu -multi 2 -replex 2 ), it appears me an error shown
> bellow
>  Fatal error:
> This binary is compiled without MPI support, can not do multiple
> simulations.
> this bewilder me because I'm not sure I can use gpu and mpi at the same
> time.
> Thank you for four answer
> Nathalia
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