[Pw_forum] Running jobs with Script on a cluster
elliotsmenkah at yahoo.com
Sat Dec 28 00:25:07 CET 2013
Can someone please help me incorporate my prepared job to be ran on a
cluster into the script(run_example) that is used to ran Quantum
Espresso calculations on a cluster.
I'm working with a 128 core cluster and I would like to use 8 cores.
I have define my pseudopotential directory path and output directory
path in the *environment_variables* script.
I have also specified the path to the executable *pw.x*
What changes do I make to the *run_example* script?
What other changes are required please.
Please see below the job I want to run. (calculating Binding Energy)
title = 'Nickel-FerroMagnetic' ,
calculation = 'relax' ,
restart_mode = 'from_scratch' ,
outdir = '$TMP_DIR' ,
pseudo_dir = '$PSEUDO_DIR' ,
prefix = 'Ni-ferro-Mag',
tstress = .true. ,
tprnfor = .true. ,
ibrav = 2,
celldm(1) = 6.6865,
nat = 1,
ntyp = 1,
ecutwfc = 60,
ecutrho = 480,
conv_thr = 1.0D-8
mixing_beta = 0.2,
Ni1 58.6934 Ni.pbe-nd-rrkjus.UPF
Ni1 0.0000000000 0.0000000000 0.0000000000
13 13 13 0 0 0
Elliot S. Menkah
Research Student - Computational Chemistry/ Computational Material Science
Theoretical and Computational Chemistry
Dept. of Chemistry
Kwame Nkrumah UNiversity of Sci. and Tech.
Tel: +233 243-055-717
Alt Email:elliotsmenkah at gmail.com
elliotsmenkah at hotmail.com
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