[molpro-user] How to run molpro in parallel?

Shenggang Li shenggangli at gmail.com
Thu Mar 16 22:17:23 GMT 2006

Dear molpro users,

I have managed to build MOLPRO 2002.6 on a Xeon em64t machine with
Infiniband support.  However, I can't run it.  The problem is due to
its parallel wrapper, mpirun_ssh, which takes the following command
line arguments:

mpirun_ssh ... -np <n> -hostfile <hostfile> <executable> <arguments>

However, the molpro script doesn't provide the "-hostfile <hostfile>"
part and the execution failed.  I tried to capture the command
arguments passed to mpirun_ssh by replacing it with a script to echo
the arguments and I got
-np <n> <molpro_executable>.
Then I use the following script to pass the arguments to mpirun_ssh:
<mpirun_ssh> -np $2 -hostfile <hostfile> <molpro_executable>
but it still failed to run.

Can anyone tell me how to properly launch the molpro executable in
this case?  Is it possible to use the molpro script?

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

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