On Aug 14, 2013, at 8:59 AM, Moacyr Comar <mcomjr.gmail.com> wrote:
> Dr. David, thank you for the answer.
>
> The command line used is:
>
> $MPI_HOME/mpirun -np 4 $AMBERHOME/exe/sander.MPI -O -i min.in -o min.out -o
> box.top -c box.crd -r min.rst -ref box.crd
What error message did you get? My guess is that mpirun is in $MPI_HOME/bin, not $MPI_HOME. That is if you even have the $MPI_HOME environment variable set.
There are so many possible places that the error can come up that we cannot hope to narrow it down to a single cause with the information we have.
Dan's suggestion to run in serial first is a good one, and is typically a good first step when debugging a problem.
HTH,
Jason
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Received on Wed Aug 14 2013 - 09:30:04 PDT
