TRUBA’da CASTEP Kullanımı

CASTEP SLURM Dosyası Örneği

#!/bin/bash
#SBATCH -M truba
#SBATCH -p short
#SBATCH -C barbun
#SBATCH -A ACCOUNTNAME
#SBATCH -J castep-test
#SBATCH -N 1
#SBATCH --ntasks=20
#SBATCH --time=0-02:00:00
#SBATCH --output=slurm-%j.out
#SBATCH --error=slurm-%j.err

export OMP_NUM_THREADS=1

echo "SLURM_NODELIST $SLURM_NODELIST"
echo "NUMBER OF CORES $SLURM_NTASKS"

module purge
module load centos7.3/comp/intel/PS2018-update2

CASTEP_DIR=/truba/home/USERNAME/CASTEP/CASTEP-19.11/bin-barbun-intel-PS2018/linux_x86_64_ifort18--mpi

mpirun $CASTEP_DIR/castep.mpi inputfile

exit