On 3/26/19 2:05 AM, RAHUL SURESH wrote:
Hi Dr Mark System is pretty tiny only with 15000 atoms. 1 GpU is automatically selected.
You will certainly not benefit from trying to use multiple GPUs for such a small system.
I get a note stating potentially sub-optimal launch configuration, gmx started with less pp Mpi process for node than GPUs available. So the use of GPU is automated depending on the size of the system?
mdrun will try to utilize everything it finds, and automatically tune for the best performance, but in your case you definitely only want to use 1 GPU.
Also, I can find a line in the log file, "Binary not matching Hardware- you might be losing performance. Please help us understand this more.
The last message suggests you have not compiled GROMACS in the best way to maximize performance. At compilation, cmake will recommend what type of hardware optimization to use. Follow its suggestion, or simply do not override it with your own specification.
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