[gmx-users] Replica Exchange with GPUs

Mark Abraham Mark.Abraham at anu.edu.au
Sat Jul 21 05:53:09 CEST 2012

On 20/07/2012 4:50 AM, leandro.bortot at usp.br wrote:
> Dear users,
>      I'm currently doing some experiments with the implicit solvation 
> model running on GPUs with GROMACS.
>      I can make simple (conventional MD) simulations using the GPUs, 
> allowing great acceleration by using 1 GPU. However, I was wondering 
> about how to make Replica Exchange Molecular Dynamics (REMD) with the 
> GPUs. I suppose each GPU can be used to run a replica, is this possible?

The implementation of REMD requires that each replica has at least one 
MPI-addressable CPU. I imagine that a situation where each CPU has a set 
of GPUs can also be made to work, but I do not know whether it does.


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