NAMD for Stampede2

From: Maria Bykhovskaia (mb.ucdelcaribe_at_gmail.com)
Date: Wed Aug 09 2017 - 10:26:57 CDT

• Next message: Nisler, Collin R.: "Coarse Grain of a Calcium Binding Protein"
• Previous message: James Starlight: "Functional role of the internal water channel within the receptor"
• Next in thread: Vermaas, Joshua: "Re: NAMD for Stampede2"
• Reply: Vermaas, Joshua: "Re: NAMD for Stampede2"
• Messages sorted by: [ date ] [ thread ] [ subject ] [ author ] [ attachment ]

Hi,
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.
Thanks,
Maria

• Next message: Nisler, Collin R.: "Coarse Grain of a Calcium Binding Protein"
• Previous message: James Starlight: "Functional role of the internal water channel within the receptor"
• Next in thread: Vermaas, Joshua: "Re: NAMD for Stampede2"
• Reply: Vermaas, Joshua: "Re: NAMD for Stampede2"
• Messages sorted by: [ date ] [ thread ] [ subject ] [ author ] [ attachment ]

This archive was generated by hypermail 2.1.6 : Mon Dec 31 2018 - 23:20:29 CST