[molpro-user] Molpro on HPC

[Nayla El-Kork]

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.
 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)
[cid:logo1f120bd]
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>


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