Optimal choice of NVIDIA GPU to run NAMD3

From: GIUSEPPE LEONARDO LICARI (peppe.licari_at_hotmail.it)
Date: Sat Aug 06 2022 - 05:48:44 CDT

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Dear all,
I would like to have your opinion on the performance of NAMD3 with three NVIDIA cards I am evaluating to purchase. I have as option the A2, A16 and A30. My simulation systems have a size of max 150k atoms, but often will be under 100k. I am planning to have a node with a socket containing up to you GPUs connected with NVLink. I will try to use the multi-GPU feature of NAMD3 to speed up simulations of larger systems.

Do you have any tips or suggestions on which type of GPU to focus on? Any experience with them using NAMD3? Any requirements for the type of CPUs?

Any help is very welcome! Thank you!

Best regards,
Giuseppe

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