[gmx-users] GPU error
jalemkul at vt.edu
Tue Mar 26 13:39:38 CET 2019
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
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.
Justin A. Lemkul, Ph.D.
Office: 301 Fralin Hall
Lab: 303 Engel Hall
Virginia Tech Department of Biochemistry
340 West Campus Dr.
Blacksburg, VA 24061
jalemkul at vt.edu | (540) 231-3129
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