[molpro-user] How to run molpro in parallel?
shenggangli at gmail.com
Fri Mar 17 00:37:32 GMT 2006
Thanks for your reply. It won't work though. mpirun_ssh requires
-hostfile <hostfile> option, which cannot be replaced by the
-machinefile <machinefile> optioin. Do we have to modify the code to
change the molpro file?
On 3/16/06, Reuti <reuti at staff.uni-marburg.de> wrote:
> 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
> 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
Shelby Hall L103A
Department of Chemistry
University of Alabama
Tuscaloosa, AL 35487-0336
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