[gmx-users] which version would be faster?

Albert mailmd2011 at gmail.com
Fri Sep 30 16:32:01 CEST 2016


I've got a GPU workstation with two GPUs. I am just wondering which 
version will gain a better performance? The MPI version, the thread 
version, or the thread-openMP version? There are 20 threads (Intel(R) 
Xeon(R) CPU E5-2690 v2 @ 3.00GHz)  in my workstation.

I am going to run a job with both GPUs and there are around 60'000 atom 
in the system.

Thank you very much.


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