[molpro-user] Molpro on HPC

[Jeff Hammond]

I don't know the details of the Molpro GA build off the top of my head, but
you should be building GA with TCGMSG-MPI and not the native TCP
implementation of TCGMSG.  There are a myriad of reasons why TCGMSG-MPI is
better and no reason it is worse.

Jeff

On Mon, Oct 7, 2013 at 4:09 AM, Manhui Wang <wangm9 at cardiff.ac.uk> wrote:

>  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
>
>
>
> _______________________________________________
> Molpro-user mailing listMolpro-user at molpro.nethttp://www.molpro.net/mailman/listinfo/molpro-user
>
>
> --
> -----------
> Manhui  Wang
> School of Chemistry, Cardiff University,
> Main Building, Park Place,
> Cardiff CF10 3AT, UK
>
>
> _______________________________________________
> Molpro-user mailing list
> Molpro-user at molpro.net
> http://www.molpro.net/mailman/listinfo/molpro-user
>



-- 
Jeff Hammond
jeff.science at gmail.com
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