Peggy Yao wrote:
Thank you, Justin.
I am using GMX 4.0.2. Do I need to have the -np option in all grompp and
mdrun commands? Thanks in advance!
Read the -h of each program, as well as the numerous threads on the topic in the
list archive.
-Justin
Peggy
On Tue, Feb 17, 2009 at 3:02 PM, Justin A. Lemkul <[email protected]
<mailto:[email protected]>> wrote:
Peggy Yao wrote:
Dear all,
In order to run Gromacs on multiple processors, I should put the
number of processors in the commands. For example,
grompp -np <nr> -o topol.tpr <other options>
Only if you're using GMX < 4.0.
My question is: nr should be the number of processors, or the
number of cores? If I have a quad-core processor, should I put 4?
Number of cores. Try it and you will see.
-Justin
Thanks,
Peggy
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========================================
Justin A. Lemkul
Graduate Research Assistant
Department of Biochemistry
Virginia Tech
Blacksburg, VA
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http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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--
========================================
Justin A. Lemkul
Graduate Research Assistant
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
========================================
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