User:Bgo/sandbox qe

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