[gmx-users] replica exchange and gpu

[Mark Abraham]

On Wed, Jul 17, 2013 at 4:09 PM, Jacopo Sgrignani <sgrigna at gmail.com> wrote:
> Dear all
> I would like running a replica exchange simulation using gromacs and gpu.
> However when I Try to run the calculation I get this message
>
> mdrun -multi is not supported with the thread library.

REMD requires an MPI-enabled binary. Yours was not compiled with real MPI.

> how do I compile gromacs ?
> Could anyone confirm me the possibility to run 8 replicas on one GPUs or do I need 8 GPUs.

Should be fine. See
http://www.gromacs.org/Documentation/Acceleration_and_parallelization#Using_multi-simulations_and_GPUs

Mark

>
> Thanks
>
> Jacopo
>
> Jacopo Sgrignani PhD
> Istituto di Chimica del Riconoscimento Molecolare, CNR
> Via Mario Bianco 9,
> 20131 Milano (Italy)
> email: sgrigna (at) gmail.com
>
>
>
>
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