[Pw_forum] Running jobs with Script on a cluster

[Elliot Menkah]

Hello,
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)

&CONTROL
        title = 'Nickel-FerroMagnetic' ,
        calculation = 'relax' ,
        restart_mode = 'from_scratch' ,
        outdir = '$TMP_DIR' ,
        pseudo_dir = '$PSEUDO_DIR' ,
        prefix = 'Ni-ferro-Mag',
        tstress = .true. ,
        tprnfor = .true. ,
/
  &SYSTEM
        ibrav = 2,
        celldm(1) = 6.6865,
        nat = 1,
        ntyp = 1,
        ecutwfc = 60,
        ecutrho = 480,
        occupations='smearing',
        smearing='fermi-dirac',
        degauss=0.03,
        nbnd=15
        nspin=2,
        starting_magnetization(1)=0.5,
/
  &ELECTRONS
         conv_thr = 1.0D-8
         mixing_beta = 0.2,
/
  &IONS
/
ATOMIC_SPECIES
         Ni1  58.6934  Ni.pbe-nd-rrkjus.UPF
ATOMIC_POSITIONS (alat)
Ni1       0.0000000000     0.0000000000     0.0000000000
K_POINTS automatic
   13 13 13   0 0 0


Thank you.

Happy Holidays,

Elliot

-- 
Elliot S. Menkah
Research Student - Computational Chemistry/ Computational Material Science
Theoretical and Computational Chemistry
Dept. of Chemistry
Kwame Nkrumah UNiversity of Sci. and Tech.
Kumasi
Ghana

Tel: +233 243-055-717

Alt Email:elliotsmenkah at gmail.com
            elliotsmenkah at hotmail.com

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