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Answer by Abd-Elazeem Mohamed for The performance of NAMD?

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In order to harness the advantages of GPU-resident simulation mode and achieve a performance boost, follow these steps:

1.Include the following keyword in the input file to activate the mode:

CUDASOAintegrate on
  1. Additionally, ensure to include the following line in the submission script:

+setcpuaffinity

By implementing these configurations, you can double the performance while utilizing GPU-resident simulation mode.


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