User:Bgo/sandbox qe: Difference between revisions
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(Created page with "== Quantum Espresso == {{FileBox|filename={{HPC-Base-Dir}}/samples/torque-pwx.sh|title=Job submission script|1= #PBS -l walltime=10:00:00,nodes=1:ppn=16 ##PBS -M EmailAddress...") |
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== Quantum Espresso == | == Quantum Espresso == | ||
{{HPC-torque-qe|title=Job submission script}} | |||
Revision as of 13:36, 21 December 2016
Quantum Espresso
FILE
torque-qe.shJob submission script#PBS -l walltime=10:00:00,nodes=1:ppn=16 ##PBS -M EmailAddress ##PBS -m bae #PBS -q default #PBS -N Jobname #PBS -o myoutput.txt #PBS -j oe QE_MODULE=pw.x . $(which qe-config) # The input file must have a '.qei' extension (e.g., mysimulation.qei). INPUTFILE=mysimulation doQE