[gmx-users] REMD on GPU

[Mark Abraham]

On Thu, Nov 28, 2013 at 3:01 PM, James Starlight <jmsstarlight at gmail.com>wrote:

> Dear Gromacs users!
>
> I'd like to perform replica exchange simulation
>
> For this I've made bash script which create n folders like
> replica-298
> replica-312
> replica-323
> replica-334
> ...
> replica-N
>  with all files needed for simulation considted of specified mdp file with
> different ref_t value
> No I'd like to launch this simulation using
>  -multidir replica-298 replica-312 replica-323 replica-334
>
> Unfortunately I've obtained
>
> Fatal error:
> mdrun -multi is not supported with the thread library.Please compile
> GROMACS with MPI support
>
> Does it possible to install mpirun on the existing Gromacs-4.6 built from
> source (without removing of the installed files)?
>

No, please compile GROMACS with MPI support, per the installation
instructions.


> Does it possible to run replica simulations in GPU supported mode ?
>

Yes, but you need to compile for both GPU and MPI. And see
http://www.gromacs.org/Documentation/Acceleration_and_parallelization#Using_multi-simulations_and_GPUs
for
mdrun tips.

Mark

Thanks for help,
>
> James
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