Performance on NVIDIA H100?

LAMMPS LAMMPS General Discussion
1

Hello,

Are there any published/reported performance numbers of LAMMPS on an NVIDIA H100 GPU? We are specifically interested in the expected performance increase of the H100 over an A100.

A100 data is available here for a variety of cases and GPU counts:

Thank you,
Cameron

2

Hi, I’d like to know this as well, but there doesn’t seem to be any public numbers available yet. Hopefully soon in the future.

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I don’t have any test results for this, but as a reference, the FLOPS of H100 (SXM) is ~3.4x of A100 and the memory bandwidth is ~2x (List of Nvidia graphics processing units - Wikipedia). So I think the theoretical speedup should be somewhere in between for a typical MD simulation, if the problem is large enough and there are no other bottlenecks (like data transfer between CPU and GPU, or cooling).

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4

@cameron The page you linked has now been updated with H100 performance: NVIDIA HPC Application Performance | NVIDIA Developer

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