Thank you, Justin.<br><br>I am using GMX 4.0.2. Do I need to have the -np option in all grompp and mdrun commands? Thanks in advance!<br><br>Peggy<br><br><div class="gmail_quote">On Tue, Feb 17, 2009 at 3:02 PM, Justin A. Lemkul <span dir="ltr"><<a href="mailto:jalemkul@vt.edu">jalemkul@vt.edu</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;"><div class="Ih2E3d"><br>
<br>
Peggy Yao wrote:<br>
<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
Dear all,<br>
<br>
In order to run Gromacs on multiple processors, I should put the number of processors in the commands. For example,<br>
<br>
grompp -np <nr> -o topol.tpr <other options><br>
<br>
</blockquote>
<br></div>
Only if you're using GMX < 4.0.<div class="Ih2E3d"><br>
<br>
<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
<br>
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?<br>
<br>
</blockquote>
<br></div>
Number of cores. Try it and you will see.<br>
<br>
-Justin<br>
<br>
<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
Thanks,<br>
Peggy<br>
<br>
<br>
<br>
<br>
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<br>
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<br>
-- <br>
========================================<br>
<br>
Justin A. Lemkul<br>
Graduate Research Assistant<br>
Department of Biochemistry<br>
Virginia Tech<br>
Blacksburg, VA<br>
jalemkul[at]<a href="http://vt.edu" target="_blank">vt.edu</a> | (540) 231-9080<br>
<a href="http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin" target="_blank">http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin</a><br>
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