[molpro-user] Unable to execute the molpro package built with Infiniband/Topspin MPI libraries

Shenggang Li shenggangli at gmail.com
Fri May 5 06:05:16 BST 2006

Hello, I have posted this before, but I still haven't been able to solve the
problem.  Basically, molpro can't run because of the mpirun_ssh command.
The mpirun_ssh command takes the following format:

usage: mpirun_rsh [-exportfile=efile][-paramfile=pfile] [-debug] [-xterm]
[-show] -np N (-hostfile hfile | h1 h2 ... hN) a.out args
        paramfile  => file containing run-time MVICH parameters
        exportfile => file containing run-time user defined env parameters
        debug      => run each process under the control of gdb
        xterm      => run remote processes under xterm
        show       => show command for remote execution but dont run it
        np         => specify the number of processes
        local      => run rank 0 on the local machine (needed for standard
input redirection)
        h1 h2...   => names of hosts where processes should run
or      hostfile   => name of file contining hosts, one per line
        a.out      => name of MPI binary
        args       => arguments for MPI binary

I am wondering if it is possible to directly invoke the molpro executable
with mpirun_ssh, which is possible for the NWChem program.  I am also going
to check with Topspin technical support to see if they have any other


Shenggang Li
Shelby Hall L103A
Department of Chemistry
University of Alabama
Tuscaloosa, AL 35487-0336
Office: 205-348-4906
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