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

[Reuti]

Quoting Shenggang Li <shenggangli at gmail.com>:

> 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?

You could of course change the name in the Molpro source, but I'd go 
for a small
wrapper around mpirun_ssh to change the optionname, something like:

#!/bin/sh
exec mpirun_ssh.orig "${@/machinefile/hostfile}"

-- Reuti

>
> On 3/16/06, Reuti <reuti at staff.uni-marburg.de> wrote:
>> 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
>> >
>>
>>
>>
>>
>
>
> --
> Shenggang Li
> Shelby Hall L103A
> Department of Chemistry
> University of Alabama
> Tuscaloosa, AL 35487-0336
> Office: 205-348-4906
>