<div dir="ltr"><br><div class="gmail_extra"><br><br><div class="gmail_quote">On Thu, Oct 10, 2013 at 5:17 AM, <a href="mailto:Matthieu.Dreher@imag.fr">Matthieu.Dreher@imag.fr</a> <span dir="ltr"><<a href="mailto:Matthieu.Dreher@imag.fr" target="_blank">Matthieu.Dreher@imag.fr</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Hi,<br>
<br>
I'm currently doing some benchmarking with Gromacs 4.6 and I struggle<br>
a bit to get scalability after 512 cores. As model I have a 5 million<br>
coarse grain simulation which should be enough to get a good<br>
scalability for several thousands of cores. I followed all the steps<br>
described here<br>
<a href="http://www.gromacs.org/Documentation/Performance_checklist" target="_blank">http://www.gromacs.org/Documentation/Performance_checklist</a> but with<br>
Intel compiler 12.1 and Intel MPI 4.0.3. I was wondering if there was<br>
a benchmark suite somewhere for comparaison? It seems there was some<br>
discussion about it<br>
(<a href="http://comments.gmane.org/gmane.science.biology.gromacs.devel/4513" target="_blank">http://comments.gmane.org/gmane.science.biology.gromacs.devel/4513</a>)<br>
but I don't know if you actually made the data set available.<br></blockquote><div><br></div><div>No. This hasn't been finished. If you send an email with you hardware (e.g. type of network and cpu) and your md.log performance output to the gmx-users list, you should get suggestions of how to improve the scaling.</div>
<div><br></div><div>Roland </div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<br>
Best regards<br>
<span class="HOEnZb"><font color="#888888"><br>
Dreher Matthieu<br>
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</font></span></blockquote></div><br><br clear="all"><div><br></div>-- <br>ORNL/UT Center for Molecular Biophysics <a href="http://cmb.ornl.gov">cmb.ornl.gov</a><br>865-241-1537, ORNL PO BOX 2008 MS6309
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