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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Revision as of 18:00, 16 December 2016
Quantum Espresso
FILE
{{HPC-Base-Dir}}Parameter unnamed not defined. For correct usage see template's documention./samples/torque-pwx.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 . $(which pw.x-config) # The pw.x input file must have a '.pwi' extension (e.g., mysimulation.pwi). INPUTFILE=mysimulation doPWX