kobi wrote:
Hi Francisco
If you intalled gromacs-mpi directly, then try to use just mdrun instead
of mdrun_mpi. Normally you only have a mdrun_mpi if the
singleprocessorversion was installed first and you only added the
multiprocessorversion afterwards.
Not strictly true. You need mdrun_mpi for MPI mdrun if you used the
combination of --enable-mpi and --program-suffix=_mpi as recommended in
the gromacs webpage installation guide. If you used only the former then
obvously mdrun_mpi will not be found. If you used only the latter, then
that name would refer to a single-processor version(!)
It is not the fact of installing a single processor version followed by
a multiprocessor version that creates the naming difference, it is the
use of the --program-suffix directive, which you want to use to avoid
name clashes. Simply doing a configure with the above directives and
then just "make install-mdrun" makes a stand-alone MPI mdrun perfectly.
Mark
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