The ABINIT Users Mailing List ( CLOSED )

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

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Dear Jeven,

Here is an example below for jade. But, as you may know, the latest
versions of ABINIT are not installed. So, you may install it yourself,
or ask at svp@cines.fr for someone to do it for you (better way).

Recall that, on jade, the best way is to work on
/scratch/your_username and transfer the output files on
/data/your_username when the jobs are finished. The reason for that is
that the nodes used for calculations do not "see" the /data disks. So
if you compiled say ABINIT6.0 yourself, you have to copy executables
on /scratch/your_username/... first.

One more thing: you should always set ncpus to 8! As soon as you use a
node of jade (specified with "select" keyword, see below) the
scheduler system counts the usage of 8 processors (whether you
specified ncpus=2 or ncpus=8).

You can copy-paste the next lines into a file, say abinit.job, and
submit the calculation with qsub abinit.job.

#!/bin/bash -xv
#PBS -S /bin/bash
#PBS -N abinit
#PBS -j oe
#PBS -l walltime=24:00:00
#PBS -l select=2:ncpus=8:mpiprocs=8
#PBS -m abe
#PBS -M your_email_address

#abinit filename
fname='abinit_filename'

#scratch directory where the job runs
WDIR='/scratch/your_username/...'
cd $WDIR

#path to ABINIT executable
EXEC='path_to_abinit'


#########
#          Nothing to change below this line
#########

module load MPT
module load netcdf


/usr/pbs/bin/mpiexec ${EXEC} < ${fname}.files > ${fname}.log
*
*exit



If you still have problems, please, ask me.

Pascal


jacky even a écrit :
> Has anyone a simple example of pbs script for calculation at cines
> ? best regards jeven
>

- --
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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