On 20/07/2012 4:50 AM, [email protected] 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
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