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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20131227/738db4a4/attachment.html