ausurf.job

#!/bin/bash
#
# QuantumESPRESSO on Piz Daint: 8 nodes, 12 MPI tasks per node,
# 2 OpenMP threads per task using hyperthreading (--ntasks-per-core=2)
#
#SBATCH --job-name=espresso
#SBATCH --time=01:00:00
#SBATCH --nodes=4
#SBATCH --ntasks-per-core=2
#SBATCH --ntasks-per-node=12
#SBATCH --cpus-per-task=2
#SBATCH --constraint=gpu

export OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK
ulimit -s unlimited
srun pw.x -npool 2 -in input.in