[gmx-users] Improve performance

Justin Lemkul jalemkul at vt.edu
Sun Apr 7 03:14:49 CEST 2013

On Sat, Apr 6, 2013 at 9:11 PM, 陈照云 <chenzhaoyun06 at gmail.com> wrote:

> Hi!
>     I have 6 nodes. Each node has two CPUs,12 cores totally.
>     How should I set the options like -rdd,-rcon,-dds,-gcom to improve the
> performance?

Those options will have a significantly smaller impact on performance than
other factors like .mdp settings (algorithms used) and system size (number
of atoms).




Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540)


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