forum@abinit.org
Subject: The ABINIT Users Mailing List ( CLOSED )
List archive
- From: pascal boulet <pascal.boulet@univ-provence.fr>
- To: z.hooshmand@gmail.com, forum@abinit.org
- Subject: Re: [abinit-forum] PBS for GW Parallel!
- Date: Sat, 30 Jan 2010 09:10:06 +0100
-----BEGIN PGP SIGNED MESSAGE----- Hash: SHA1 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 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.9 (GNU/Linux) Comment: Using GnuPG with Mozilla - http://enigmail.mozdev.org iEYEARECAAYFAktj6VkACgkQNLjdBN1V75kI1wCeLdGb4CloMOWM3mfIQSP3x2RN zH0AoIzodldR3uMnH+Jr5+8YHhMNdooj =G+RA -----END PGP SIGNATURE----- |
- [abinit-forum] PBS for GW Parallel!, zahra hooshmand, 01/29/2010
- Re: [abinit-forum] PBS for GW Parallel!, pascal boulet, 01/30/2010
Archive powered by MHonArc 2.6.16.