[gmx-users] Replica Exchange with GPUs

[Mark Abraham]

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.

Mark