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

[Reuti]

Hi,

you can give to the molpro command:

molprop -n <slots> --mpirun-machinefile <machinefile> < <infile> > <outfile>

which should provide the usual argument to the mpirun command when it's 
called.

HTH - Reuti


Quoting Shenggang Li <shenggangli at gmail.com>:

> 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
>