#!/bin/bash
#SBATCH --mail-user=bradly.b.baer@vanderbilt.edu
#SBATCH --mail-type=ALL
#SBATCH --nodes=2    # comments allowed 
#SBATCH --ntasks=32
#SBATCH --time=0-24:00:00  #10 minutes requested
#SBATCH --mem=96G
#SBATCH --output=QESlurm.out
#SBATCH --partition=production
#SBATCH --constraint=[haswell,skylake]

# Load my set of modules
RUNDIR=$(pwd)  #Creates a variable to keep track of the gpfs folder for the run
module restore QEIntel


echo $SLURM_JOB_NODELIST

srun -lN1 -n1 -r 1 --export=RUNDIR=$RUNDIR ./setup.sh

srun -lN1 -n1 -r 0 --export=RUNDIR=$RUNDIR ./setup.sh



cd /tmp/QE_temp


srun '/gpfs52/home/baerb/QE67/qe-6.7/bin/pw.x' -nk 2 -inp scf.in > scf.out


cd $RUNDIR


srun -lN1 -n1 -r 0 --export=RUNDIR=$RUNDIR ./node1copy.sh

srun -lN1 -n1 -r 1 --export=RUNDIR=$RUNDIR ./node2copy.sh

cd /tmp/QE_temp

'/gpfs52/home/baerb/67Validation/2Node_GaN_Full/phscript.sh'


cd $RUNDIR
 
srun -lN1 -n1 -r 0 --export=RUNDIR=$RUNDIR ./cleanup.sh

srun -lN1 -n1 -r 1 --export=RUNDIR=$RUNDIR ./cleanup.sh

cd $RUNDIR