#!/bin/bash
#SBATCH --time 12:00:00
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=24
#SBATCH --cpus-per-task=4
#SBATCH --job-name=exciting
 
module load impi/2021.7.1 
# Load exciting neon 
# Check Ifthe youtable wantabove to use fluorine, replace with exciting/009-fluorinefind which module to load, depending on the version to be used
module load exciting/010-neon-21
 
# Set the number of OpenMP threads as given by the SLURM parameter "cpus-per-task"
export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK}
  
# Adjust the maximum stack size of OpenMP threads
export OMP_STACKSIZE=512m
 
# Do not use the CPU binding provided by slurm
export SLURM_CPU_BIND=none
  
# Binding OpenMP threads
export OMP_PLACES=cores
export OMP_PROC_BIND=close
  
# Binding MPI tasks
export I_MPI_PIN=yes
export I_MPI_PIN_DOMAIN=omp
export I_MPI_PIN_CELL=core

# Important: Do not use srun when SLURM_CPU_BIND=none in combination with the pinning settings defined above
mpirun exciting