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

[Shenggang Li]

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