Thanks Christian<br>That is why it was not working. It is not possible to run both in parallel<br><br>Cheers<br><br>Elena<br><br><span style="font-size: 12pt; font-family: "Times New Roman","serif";" lang="EN-GB"></span><br>
<br><div class="gmail_quote">On Thu, Mar 31, 2011 at 1:14 PM, Christian Seifert <span dir="ltr"><<a href="mailto:cseifert@bph.ruhr-uni-bochum.de">cseifert@bph.ruhr-uni-bochum.de</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">
Hi Elena,<br>
<br>
if you use GMX/CPMD in parallel, you can use any mpi implementation, but<br>
you should start GMX on a single core and CPMD in parallel (via<br>
runcpmd). You can not run both in parallel.<br>
<br>
Greets,<br>
Christian<br>
<div><div></div><div class="h5"><br>
On Thu, 2011-03-31 at 13:05 +0200, Elena Formoso wrote:<br>
> Dear all,<br>
> I am trying to do a QM/MM calculation with gromacs/CPMD. When I try to<br>
> use a parallel version of mdrun and CPMD I get a segmentation fault.<br>
> I have seen in the examples that LAM is used in runcpmd. It is<br>
> mandatory for parallel runs?<br>
><br>
> I do not have this problem when I run just CPMD in parallel<br>
><br>
> Regards<br>
><br>
><br>
> ***********************************<br>
> Elena<br>
> ETH Zürich and<br>
> Università della Svizzera Italiana, USI<br>
><br>
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--<br>
M.Sc. Christian Seifert<br>
Department of Biophysics<br>
University of Bochum<br>
ND 04/67<br>
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Germany<br>
Tel: <a href="tel:%2B49%20%280%29234%2032%2028363">+49 (0)234 32 28363</a><br>
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