#!/bin/bash
#SBATCH --job-name=CrBr_relax
#SBATCH --nodes=1
#SBATCH --ntasks=52
#SBATCH --ntasks-per-node=52
#SBATCH --cpus-per-task=2
#SBATCH --time=24:00:00
#SBATCH --mem-per-cpu 2000
#SBATCH --partition=cpu


source ~/.bashrc

module purge
module load intel/tbb/latest intel/compiler-rt/latest intel/mkl/latest PrgEnv-gnu cray-netcdf cray-pals
export OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK

export OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK

srun  /home/c_magtz/c_magex/SIESTA/bin/siesta  CrBr.fdf > out