From owner-chemistry@ccl.net Tue Oct 18 07:08:00 2011 From: "psavita psavita*crlindia.com" To: CCL Subject: CCL: NWChem Running in Parallel Message-Id: <-45676-111018062522-7579-GIUFxPzVElk9vJOiHA7k+w^-^server.ccl.net> X-Original-From: psavita Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=ISO-8859-1 Date: Tue, 18 Oct 2011 15:54:57 +0530 MIME-Version: 1.0 MIME-Version: 1.0 Sent to CCL by: psavita [psavita- -crlindia.com]
Hello,

I am not familiar with the PBS system, we use LS= F.
However, often the problem is with the availability of
.nwchemrc f= ile in the $HOME folder that specifies
paths to different force field a= nd basis set libraries.
The INSTALL instructions include contents of the= file.

Best luck,

= Savita Pundlik
Computational Materials Applied Research Group
Computational Research Laboratories Ltd.,
Taco House, Damle Path, Off Law College Road<= span style=3D"font-style: italic; font-family: Georgia,Default Serif,serif;= ">Pune - 411004, India.<= br>


-----owner-= chemistry+psavita=3D=3Dcrlindia.com,+,ccl.net wrote: -----

To: "Pundlik, Savita Sun= il " <psavita,+,crlindia.com>
From: "Joaquin Calbo HimPhoen= ixCCL- -gmail.com" <owner-chemistry,+,ccl.net>
Sent by: owner-chemistry+psavita=3D=3Dcrlindia.com,+,ccl.net<= br>Date: 10/18/2011 03:01PM
Subject: CCL: NWChem Running in Parallel
=

Sent to CCL= by: "Joaquin  Calbo" [HimPhoenixCCL---gmail.com]
Hello everybody,<= br>
I'm very interested in running NWChem in parallel. However an error = occurs when try to do that type of jobs (single processor jobs run correclt= y). As I've read I put in my shuttle the next command:

/soft/nwchem= =5F6=5F0/bin/parallel /soft/newchem=5F6=5F0/bin/nwchem $PBS=5FO=5FWORKDIR/$= name.nw >& $PBS=5FO=5FWORKDIR/$name.out

in addition to the li= ne #PBS -l nodes=3DMACHINE:ppn=3D8

The error it sends back to me in = the .out file is:

Master: PROCGRP =3D PROCGRP
tmp =3D /home/USER/= pdir//soft/newchem=5F6=5F0/bin/nwchem.p
0: Master: failed to open PROCGR= P 0 (0).
0: Master: failed to open PROCGRP 0 (0).
system error messag= e: No such file or directory

Must I include some extra information i= n the .nw input file about the number of processors to use or define an env= ironmental variable? Or is it an external problem of the software compilati= on?

Any suggestion would be really appreciate,
Thanks in advance.=

Joaquin



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