[gmx-users] gromacs/CPMD. Is LAM mandatory?
cseifert at bph.ruhr-uni-bochum.de
Thu Mar 31 13:14:06 CEST 2011
if you use GMX/CPMD in parallel, you can use any mpi implementation, but
you should start GMX on a single core and CPMD in parallel (via
runcpmd). You can not run both in parallel.
On Thu, 2011-03-31 at 13:05 +0200, Elena Formoso wrote:
> Dear all,
> I am trying to do a QM/MM calculation with gromacs/CPMD. When I try to
> use a parallel version of mdrun and CPMD I get a segmentation fault.
> I have seen in the examples that LAM is used in runcpmd. It is
> mandatory for parallel runs?
> I do not have this problem when I run just CPMD in parallel
> ETH Zürich and
> Università della Svizzera Italiana, USI
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M.Sc. Christian Seifert
Department of Biophysics
University of Bochum
Tel: +49 (0)234 32 28363
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E-Mail: cseifert at bph.rub.de
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