CCL: ORCA and MPI



According to the ORCA group it is necessary to fully specify the path to the executables when running in parallel.  This might help.

Cheers!

John McKelvey

On Thu, Nov 13, 2008 at 6:32 AM, Ramon Crehuet rcsqtc||iiqab.csic.es <owner-chemistry.:.ccl.net> wrote:

Sent to CCL by: Ramon Crehuet [rcsqtc^iiqab.csic.es]
Hi again...
I am trying to use Orca in parallel. I have a running version of MPI but
the program dies with:


mpirun: cannot start orca/orca_scf_mpi on n0 (o): No such file or directory

An error has occured in the SCF module
CALLING COMMAND: mpirun -np 4  orca/orca_scf_mpi Fuca-orca-mpi.gbw b
RETURN CODE    : 512
ABORTING THE RUN
ABORTING THE RUN


Probably because orca_scf_mpi is not in the orca directory. It is
located in:
/usuaris/progs/programes/orca_amd64_exe/
This directory is in the path.
Should I rename it? Or how can I indicate to Orca where the MPI
executables are?
Thanks again,
Ramon



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