#!/bin/bash
#SBATCH -n 64
#SBATCH -p gpu 
#SBATCH -o "/home/medea/MD/TaskServer/gpu/Tasks/medea.orca.oru.edu-32000-task01206/VASP.out"
#SBATCH -e "/home/medea/MD/TaskServer/gpu/Tasks/medea.orca.oru.edu-32000-task01206/ERROR.out"
#SBATCH --time 480:00:00

cd "/home/medea/MD/TaskServer/gpu/Tasks/medea.orca.oru.edu-32000-task01206"
echo "Running VASP on 64 cores :"
echo "  Using executable /home/medea/MD/TaskServer/Tools/vasp6.4.3/Linux-x86_64/vasp_std"
echo ""
# export PATH="/opt/ohpc/pub/mpi/mpich-ofi-gnu9-ohpc/3.4.2/bin:/home/medea/MD/Linux-x86_64/IntelMPI5/bin:/usr/local/sbin:/usr/local/bin:/usr/sbin:/usr/bin"
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/libfabric/lib:/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/bin/Linux-x86_64/python3:/home/medea/MD/bin/Linux-x86_64/lib::/home/medea/MD/TaskServer/Tools/vasp6.4.3/Linux-x86_64:/home/medea/MD/Linux-x86_64/IntelMPI5/lib:$LD_LIBRARY_PATH"
export I_MPI_SHM_LMT=shm

trap 'touch finished; touch interrupted' 2 9 15
mpirun -genv I_MPI_PIN 0 -np 64 "/home/medea/MD/TaskServer/Tools/vasp6.4.3/Linux-x86_64/vasp_std"
touch finished