#!/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=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 intel
module load fftw3
module load gcc-compatibility
module load intelmpi
module load netcdf-fortran 

#mpiexec -np 72 -print-rank-map /home-1/betul-temp@jhu.edu/SOFT/qe-6.3recompile/bin/pw.x -npool 24 < RuO2.scf.in  > RuO2.scf.out
mpiexec -np 72 -print-rank-map /home-1/betul-temp@jhu.edu/SOFT/qe-6.3recompile/bin/ph.x -npool 24 < RuO2.ph.in   >> RuO2.ph.out
#mpiexec -np 16 -ppn 16 -print-rank-map /home-1/betul-temp@jhu.edu/SOFT/qe-6.3recompile/bin/pw.x  -npool 16 < TiN.nscf.in > TiN.nscf.out
#mpiexec -np 16 -ppn 16 -print-rank-map /home-1/betul-temp@jhu.edu/SOFT/qe-6.3recompile/bin/epw.x -npool 16 < TiN.epw.in  > TiN.epw.out 
#mpiexec -np 72 -ppn 36 -print-rank-map /home-1/betul-temp@jhu.edu/SOFT/qe-6.3recompile/bin/epw.x -npool 72 < TiN.lambda_f48-24.in >> TiN.lambda_f48-24.out