The ABINIT Users Mailing List ( CLOSED )

[pascal boulet <pascal.boulet@univ-provence.fr>]

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Dear Zahra,


The PBS file could be of this sort (but you may have to tune it
depending on your system). It assumes that you have 16 cores (ncpus)
and 4 quadri-core processors (nodes*ppn). The job will run for 120
hours max, if your queueing system allows such a duration.
WDIR is your working directory.
If your system uses modules, you may have to load relevant modules
such as openmpi...
Copy these lines into a file (say gw.job) and issue the command: qsub
gw.job.

"man qsub" may help you understand the usage of qsub/PBS.



#!/bin/sh
#PBS -S /bin/sh
#PBS -N gw
#PBS -j oe
#PBS -l walltime=120:00:00
#PBS -l ncpus=16
#PBS -l nodes=4:ppn=4
#PBS -l mem=2000mb
#PBS -m abe
#PBS -M  z.hooshmand@gmail.com

cores="16"

WDIR=/home/zahra/GW_calc
jobname='gw'


cd ${WDIR}

EXEC=/home/zahra/abinit/5.8/bin/abinip

source /usr/share/Modules/init/sh
module load openmpi


time mpirun -np ${cores} $EXEC < ${jobname}.files > ${jobname}.log  2>&  1


Hope this help,
Pascal


zahra hooshmand a écrit :
> Dear All,
> I have some problems with running GW parallel, I run GW calculation
> in 4 step, beginnig with tgw2_1.in <http://tgw2_1.in> up to
> tgw2_4.in <http://tgw2_4.in>.
> for running parallel, I need to have a convenient PBS file to run my
> job. unfortunately I dont have such a thing and I dont know
> how can I do this? so, Does any one know or have how a sample PBS
> for parallel running is for GW part of ABINIT?
> Please let me know.
>
> --
> Regards
> Zahra Hooshmand

- --
Dr. pascal Boulet, computational chemist
Laboratoire Chimie Provence, UMR 6264
University of Aix-Marseille I
Avenue Escadrille Normandie-Niemen
13397 Marseille Cedex 20
France
**********
Tel. (+33) (0)491.63.71.17
Fax. (+33) (0)491.63.71.11
**********
http://www.lc-provence.fr
http://allos.up.univ-mrs.fr/boulet
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