Hi Elisa,
In principle I would expect QUICK to work but we have not tested it on an H100.
No guarantee that it works but you could edit AmberTools/src/quick/quick-cmake/QUICKCudaConfig.cmake. Did you do that? If so, did you run into compilation errors or runtime errors?
I would recommend using AmberTools 23. There have been significant changes and improvements to performance in QUICK 23.08 which ships with AmberTools 23 vs QUICK 22.03 that ships with AmberTools 22. Note that AmberTools 23 works with Amber 22.
All the best,
Andy
—
Dr. Andreas W. Goetz
Associate Research Scientist
San Diego Supercomputer Center
Tel: +1-858-822-4771
Email: agoetz.sdsc.edu
Web: www.awgoetz.de
On Sep 22, 2023, at 9:15 AM, Pieri, Elisa via AMBER <amber.ambermd.org> wrote:
Hello,
I would like to use Amber22 on H100 cards, which have CUDA 12.2. I managed to compile it by adding this:
set(SM90FLAGS -gencode arch=compute_90,code=sm_90)
to the CudaConfig.cmake, and changing the accepted cuda version from >12.2 to >12.3. Everything looks ok in the tests, for what I can tell.
However, I had to disable QUICK. Do you know when CUDA 12.2 will be fully supported and tested?
Best,
Elisa Pieri
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Received on Fri Sep 22 2023 - 12:30:02 PDT
