Espresso SLURM

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Serial Submission Script

#!/bin/bash
#SBATCH --job-name=<JOBNAME>
#SBATCH --mail-user=<EMAIL>
#SBATCH --mail-type=FAIL,END
#SBATCH --output <my_job-%j.out>
#SBATCH --error <my_job-%j.err>
#SBATCH --nodes=1
#SBATCH --ntasks=1
#SBATCH --mem-per-cpu=2G
#SBATCH --time=01:00:00
#SBATCH --account=<GROUP>
#SBATCH --array=<BEGIN-END>
 
module load intel/2016.0.109 espresso/5.3.0
 
echo $PBS_O_WORKDIR
cd $PBS_O_WORKDIR
 
pw.x -i "input.in" -o "output.out"

Parallel Submission Script

#!/bin/bash
#SBATCH --job-name=<JOBNAME>
#SBATCH --mail-user=<EMAIL>
#SBATCH --mail-type=FAIL,END
#SBATCH --output <my_job-%j.out>
#SBATCH --error <my_job-%j.err>
#SBATCH --nodes=1
#SBATCH --ntasks=<number of tasks>
#SBATCH --mem-per-cpu=2G
#SBATCH --time=01:00:00
#SBATCH --account=<GROUP>
#SBATCH --array=<BEGIN-END>
 
module load intel/2016.0.109 openmpi/1.10.2 espresso/5.3.0
 
echo $PBS_O_WORKDIR
cd $PBS_O_WORKDIR
 
mpiexec pw.x -i "input.in" -o "output.out"