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#!/usr/bin/env bash
#SBATCH --job-name=qe_ausurf112
#SBATCH --nodes=2
#SBATCH --ntasks-per-node=16
#SBATCH --cpus-per-task=8
#SBATCH --time=00:10:00
#SBATCH --qos=cont
#SBATCH --partition=normal
#
# parallelization
#
# | parallelization                  | value    |
# |----------------------------------|----------|
# | number of allocated nodes        |  2       |
# | number of MPI ranks per node     | 16       |
# | number of CPU cores per MPI rank |  8       |
#
# thus total number of CPU cores used is 2 x 16 x 8 = 256
#
# 1. load the modules: Intel toolchain and libxc
#
module reset
module load toolchain/intel/2021a
module load chem/libxc/5.1.5-intel-compilers-2021.2.0
#
# 2. set environment variables for the build of QE 7.0
#
QE_ROOT=$PC2PFS/YOUR_PROJECT/QE/QE_root
export PATH=${QE_ROOT}/bin:$PATH
export LD_LIBRARY_PATH=${QE_ROOT}/lib64:$LD_LIBRARY_PATH
#
# 3. download the input files for AUSURF112
#
wget https://raw.githubusercontent.com/QEF/benchmarks/master/AUSURF112/Au.pbe-nd-van.UPF
wget https://raw.githubusercontent.com/QEF/benchmarks/master/AUSURF112/ausurf.in
#
# 4. run the AUSURF112 benchmark
#
export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK}
srun pw.x -ni 1 -nk 2 -nt 1 -nd 1 -input ausurf.in > ausurf.out 2> ausurf.err