Thanks Christian
That is why it was not working. It is not possible to run both in parallel
Cheers
Elena
On Thu, Mar 31, 2011 at 1:14 PM, Christian Seifert <
cseif...@bph.ruhr-uni-bochum.de> wrote:
> Hi Elena,
>
> if you use GMX/CPMD in parallel, you can use any mpi implementation, but
> you
Hi Elena,
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.
Greets,
Christian
On Thu, 2011-03-31 at 13:05 +0200, Elena Formoso wrote:
> Dear all,
> I am trying to do
On 31/03/11, 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?
>
LAM
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 paral
Hi
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?
Thanks
***
Elena
ETH Zürich an
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