[gmx-users] gromacs/CPMD. Is LAM mandatory?
mark.abraham at anu.edu.au
Thu Mar 31 13:18:20 CEST 2011
On 31/03/11, Elena Formoso <elena.formoso at phys.chem.ethz.ch> 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 is a deprecated library implementing the MPI standard. Whether it is necessary, or another MPI implementation is possible (or even preferable) is a question that should be answered in the documentation of the GROMACS-CPMD port. Is it?
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