NAMD for Stampede2

From: Maria Bykhovskaia (
Date: Wed Aug 09 2017 - 10:26:57 CDT

Did anybody optimized NAMD scripts for Stampede2? I have a system of about
200,000 atoms. If anybody has an idea of what would be the optimal -n
(total tasks) and -N (nodes), or tasks-per-node on Stampede2, I'll greatly
appreciate if you share that.

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