[molpro-user] Molpro on HPC

[Manhui Wang]

Dear Nayla,

On 04/10/13 20:59, Nayla El-Kork wrote:
>
>
> Dear Molpro Users,
>
> I am trying to use Molpro software on a High Power Computer.The 
> cluster consists of a 4 node server system including 4 Intel® Server 
> Board S2600JF, each node has  16 cores or computation nodes  The type 
> of version installed is Molpro.mpp and the following scripted  has 
> been used for running molpro:
>
> #!/bin/bash
>
> #BSUB -J mol
>
> #BSUB -n 64
>
> #BSUB -R "span[ptile=8]"
>
> #BSUB -e mol.err
>
> #BSUB -o mol.out
>
> ulimit -s unlimited
>
> cd/home/nayla.elkork/
>
> /home/nayla.elkork/molproLinux/bin/molpro-n 64/16:1 
> --node-helper-server -d /ho
>
> me/nayla.elkork/temp -v /home/nayla.elkork/BF-CI_Loup2-june11.com
>
>
>
> The problem we are facing is that Molpro is not running on the four 
> nodes with this script- it seems to default to rsh even thought it 
> should use ssh.
Are you still using old Molpro built by GA with TCGMSG? If so, the default
connection across nodes is rsh. One can use ssh instead of rsh by
changing environment variable TCGRSH, e.g.

export TCGRSH=/usr/bin/ssh

for bash shell.

Or you can add the option --tcgssh in the command line (try bin/molpro 
--help to see  if option --tcgssh is available for your installation first).



Best wishes,
Manhui
>  If we use only 16 processes on one node ( with the following script), 
> things work fine:
>
> #!/bin/bash
>
> #BSUB -J mol
>
> #BSUB -n 16
>
> #BSUB -R "span[ptile=16]"
>
> #BSUB -e e1.fix
>
> #BSUB -o o1.fix
>
> ulimit -s unlimited
>
> cd/home/nayla.elkork/
>
> /home/nayla.elkork/molproLinux/bin/molpro -n 16/16:1 
> --node-helper-server -d /ho
>
> me/nayla.elkork/temp -v /home/nayla.elkork/BF-CI_Loup2-june11.com
>
>
> Can someone help please?
>
>
> Thank you,
>
>
> Nayla.
>
>
>
> If
>
>
>
> Dr. Nayla El-Kork
> Assistant Professor, Applied Mathematics and Sciences (Sharjah Campus)
>
> Khalifa University of Science, Technology & Research (KUSTAR)
> P.O. Box: 573, Sharjah, UAE
> T : +971-(0)6-5978828
> F : +971-(0)6-5611789
> E : nayla.elkork at kustar.ac.ae <mailto:nayla.elkork at kustar.ac.ae>
>
>
>
>
> _______________________________________________
> Molpro-user mailing list
> Molpro-user at molpro.net
> http://www.molpro.net/mailman/listinfo/molpro-user

-- 
-----------
Manhui  Wang
School of Chemistry, Cardiff University,
Main Building, Park Place,
Cardiff CF10 3AT, UK

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