[gmx-users] Re: Looking for GPU benchmarks
mathieu.dubois at bull.net
Mon Aug 27 13:31:06 CEST 2012
I have tried the basic approcah of taking some of the input files that are
provided with the sources of Gromacs or on the website, and adding the line
cutoff-scheme = Verlet
in the grompp.mdp file
However, I have not find a case where use of GPUs (2 MPI Tasks, 4 OpenMP
Threads per MPI tasks, 2 GPUs) lead to a significant speed up, comparing to
a CPU only version using 8 cores on a single node.
I don't know if this is because GPU implementation is still not performant
or if this is because my test cases are unappropriate.
Any help here would be very much appreciated.
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