On 31/03/11, Elena Formoso <elena.form...@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? Mark
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