QUANTUM EXPRESSO

Envío de trabajo Quantum Expresso :

Partiendo del archivo :

file.in

Ejemplo de script:

#!/bin/bash

#SBATCH --job-name=qe_test
#SBATCH -o qe_out%j.out
#SBATCH -e qe_err%j.err
#SBATCH -N 2
#SBATCH --ntasks-per-node=4
#SBATCH -p bifi

export OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK
export MKL_NUM_THREADS=$SLURM_CPUS_PER_TASK

echo -e '\n submitted Quantum Espresso job'
echo 'hostname'
hostname

# loads Open MPI and Quantum Espresso modules
module load intel/mkl/64/17.0.1/2017
module load mpich/intel/3.2

# run Quantum Espresso using Open MPI's mpirun
# results will be printed to output.file
mpirun /cm/shared/apps/qexpresso/6.2.1/bin/pw.x -i file.in

Ejecución del script :

sbatch script.sh