From: Vermaas, Josh (vermaasj_at_msu.edu)
Date: Thu Jan 28 2021 - 18:45:52 CST
For the best NAMD performance on a GPU, use NAMD 3. This blog from NVIDIA has been my goto for explaining the differences to folks that haven’t used NAMD 3 yet. https://urldefense.com/v3/__https://developer.nvidia.com/blog/delivering-up-to-9x-throughput-with-namd-v3-and-a100-gpu/__;!!DZ3fjg!vErMA_5hejJ5-oln1IxckaY1cpcxTvRb3IU8etFNVACiJupnxLudR08VJT6z6BnRcw$
From: <owner-namd-l_at_ks.uiuc.edu> on behalf of "Ropon-Palacios G." <biodano.geo_at_gmail.com>
Reply-To: "namd-l_at_ks.uiuc.edu" <namd-l_at_ks.uiuc.edu>, "Ropon-Palacios G." <biodano.geo_at_gmail.com>
Date: Thursday, January 28, 2021 at 7:18 PM
To: "namd-l_at_ks.uiuc.edu" <namd-l_at_ks.uiuc.edu>
Subject: namd-l: Improve performance
Dear namd users,
How can i improve namd2.14 performance on GPU?
I`m using namd2.14 for run membrane protein simulation, but namd only use nor more the 50% of GPU, as can I make to improve this performance.
For other hand, if during equilibration of protein-membrane is necessary keep water out membrane?
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