#!/bin/bash -l
###SBATCH --reservation=Paradim
#SBATCH --job-name=RuO2SR110
#SBATCH --time=72:00:00 #06:00:00 #72:00:00
##SBATCH --qos=scavenger
#SBATCH --partition=parallel #scavenger #parallel  #lrgmem
#SBATCH --nodes=3
#SBATCH --ntasks-per-node=24
#SBATCH –mem=0
##SBATCH --mem=1000g
##SBATCH --mem-per-cpu=512 G
##SBATCH --mem=512 G
#SBATCH --mail-type=end
#SBATCH --mail-user=betul.pamuk@cornell.edu

#module load openmpi/intel/2.0.1
#module load gcc/4.8.2
#module load fftw3/intel/3.3.7
#module load gcc-compatibility
#module load intelmpi
#module load netcdf-fortran 
module load intel
module load openmpi/3.1
module load fftw3
module load lapack/3.8.0
module load netcdf/4.6.1
module load netcdf-fortran/4.4.4
module load hdf5/1.10
module load gcc-compatibility/5.5.0

#mpirun -np 24 /home-1/betul-temp@jhu.edu/SOFT/qe-6.3modules/bin/pw.x  -npool 24 < RuO2.scf.in  > RuO2.scf.out
mpirun -np 72 /home-1/betul-temp@jhu.edu/SOFT/qe-6.3modules/bin/ph.x  -npool 24 < RuO2.ph.in >> RuO2.ph.out
#mpirun -np 24 /home-1/betul-temp@jhu.edu/SOFT/qe-6.3modules/bin/pw.x  -npool 24 < RuO2.nscf.in > RuO2.nscf.out
#mpirun -np 24 /home-1/betul-temp@jhu.edu/SOFT/qe-6.3modules/bin/epw.x -npool 24 < RuO2.epw.in >> RuO2.epw.out