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On 10/05/2011 7:53 PM, SebastianWaltz wrote:
<blockquote cite="mid:4DC90B05.8080301@physik.uni-freiburg.de"
type="cite">
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Hi Mark, <br>
<br>
On 05/10/2011 11:34 AM, Mark Abraham wrote:
<blockquote cite="mid:4DC906A7.8030408@anu.edu.au" type="cite">On
10/05/2011 5:36 PM, SebastianWaltz wrote: <br>
<blockquote type="cite">Dear GROMACS users, <br>
<br>
I wonder if it is not possible to use more than 1 core
(according to the <br>
manual) for each replica using GROMACS 4.0.x? <br>
</blockquote>
<br>
You can use more than one core per replica from 4.0 onwards. <br>
<br>
<blockquote type="cite">In the manual is written that the number
of cores defined by the -np <br>
option of mpirun has to be the same as the number of replicas.
<br>
</blockquote>
<br>
What text makes you think this? I can't see any, but if there
is, it should be fixed. <br>
<br>
Mark <br>
</blockquote>
it is this sentence:<br>
<br>
The number of cores (and the <code>-np</code> flag for <a
moz-do-not-send="true"
title="Documentation/Gromacs_Utilities/mdrun" rel="internal"
href="http://www.gromacs.org/Documentation/Gromacs_Utilities/mdrun">mdrun</a>
for <span class="highlight" style="background-color: yellow;">GROMACS</span>
prior to version 4.0) must agree with the number of <a
moz-do-not-send="true"
title="Documentation/File_Formats/Topology_(.tpr)_File"
rel="internal"
href="http://www.gromacs.org/Documentation/File_Formats/Topology_%28.tpr%29_File">.tpr</a>
files (i.e., 10 for the above general example using <code>prefix_0.tpr</code>
through <code>prefix_9.tpr</code>). Nomenclature for the input
files is critical to getting <a moz-do-not-send="true"
title="Documentation/Gromacs_Utilities/mdrun" rel="internal"
href="http://www.gromacs.org/Documentation/Gromacs_Utilities/mdrun">mdrun</a>
to work.<br>
<br>
and the example below on this page<br>
<br>
<a moz-do-not-send="true" class="moz-txt-link-freetext"
href="http://www.gromacs.org/Documentation/How-tos/REMD">http://www.gromacs.org/Documentation/How-tos/REMD</a><br>
</blockquote>
<br>
That text is on the *webpage*, as distinct from the PDF *manual*.
Unfortunately you led me to look in the wrong place...<br>
<br>
I've updated the webpage at the above URL.<br>
<br>
Mark<br>
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