Guidance on Identifying CPU vs. GPU Bottlenecks in GROMACS Simulations

ivangreg
Fri, 27 Jun 2025 14:35:07 +0000
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GROMACS version: 2025.2
GROMACS modification: No
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Dear GROMACS Community,

I hope this message finds you well. I am currently running simulations and am trying to determine whether my runs are bottlenecked by CPU or GPU compute power (or perhaps their communication).

This information is crucial for optimizing resource allocation on cloud providers and high-performance computing clusters, where various combinations of CPU and GPU are available.

Could you please provide guidance or recommend any tools or methods to accurately assess where the bottleneck might be occurring in my simulations? Any insights or suggestions would be greatly appreciated.

Thank you for your assistance.

Best regards,

Ivan

9 posts - 4 participants