#!/bin/bash #SBATCH -n 64 ##SBATCH -N 4 #SBATCH -p gpu #SBATCH -o "/home/medea/MD/TaskServer/gpu/Tasks/medea.orca.oru.edu-32000-task00044/VASP.out" #SBATCH -e "/home/medea/MD/TaskServer/gpu/Tasks/medea.orca.oru.edu-32000-task00044/ERROR.out" #SBATCH --time 480:00:00 cd "/home/medea/MD/TaskServer/gpu/Tasks/medea.orca.oru.edu-32000-task00044" echo "Running VASP on 64 cores :" echo " Using executable /home/medea/MD/TaskServer/Tools/vasp6.3.1/Linux-x86_64/vasp_std" echo "" export PATH="/home/medea/MD/Linux-x86_64/IntelMPI5/bin:/usr/local/sbin:/usr/local/bin:/usr/sbin:/usr/bin" export LD_LIBRARY_PATH="/home/medea/MD/Linux-x86_64/IntelMPI5/lib:/home/medea/MD/Linux-x86_64/IntelMPI5/bin:/home/medea/MD/bin/Linux-x86_64:/home/medea/MD/TaskServer/Tools/vasp6.3.1/Linux-x86_64:/home/medea/MD/Linux-x86_64/IntelMPI5/lib" trap 'touch finished; touch interrupted' 2 9 15 mpirun -genv I_MPI_PIN 0 -np 64 "/home/medea/MD/TaskServer/Tools/vasp6.3.1/Linux-x86_64/vasp_std" touch finished