[gmx-users] Re: Looking for GPU benchmarks

Mathieu38 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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