howto:quantum_espresso
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Example: Quantum Espresso
#!/bin/sh ###These lines are for PBSpro #PBS -N QEspresso #PBS -l select=2:ncpus=8:mpiprocs=8:jobtype=nehalem #PBS -l walltime=24:00:00 #PBS -q workq #PBS -m be #PBS -o stdout #PBS -e stderr ##### Environment Settings source /etc/profile.d/modules.sh module add intel-XE/13.0 module add QEspresso/5.0.2 ##### Running commands NP=`cat $PBS_NODEFILE | wc -l` cd $PBS_O_WORKDIR mpirun -f $PBS_NODEFILE -r ssh -ib -env I_MPI_DEBUG 2 -np $NP pw.x -npool 3 -inp inputfile.inp
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