#!/bin/sh
####################################################################
#
# set the needed environment variables
. ../environment_variables
####################################################################
rm -f si.scf.out si.etot_vs_ecut
touch si.etot_vs_ecut

start_time=`date +%s`
echo $start_time

for ecut in  5.0 6.0 7.0 8.0 9.0 10.0 12.0 14.0 16.0 20.0 24.0 28.0 32.0 ; do
# self-consistent calculation
echo $ecut
cat > si.scf.in << EOF
 &control
    prefix='Si',
    pseudo_dir = '$PSEUDO_DIR/',
    outdir='$TMP_DIR/',
    calculation = 'scf' ,
    restart_mode = 'from_scratch' ,
    wf_collect = .false. ,
 /
 &system
    ibrav=  2,
    celldm(1)= 10.2,
    nat=  2,
    ntyp= 1,
    ecutwfc = $ecut ,
 /
 &electrons
 /
ATOMIC_SPECIES
 Si  28.086  Si.vbc.UPF
ATOMIC_POSITIONS
 Si 0.00 0.00 0.00
 Si 0.25 0.25 0.25
K_POINTS automatic
   4 4 4 1 1 1
EOF

mpirun -H dell-m4800 -np 4 --map-by core $PW_ROOT/pw.x <si.scf.in>si.scf.out
# mpirun -H dell-t7500 -np 6 --map-by core $PW_ROOT/pw.x <si.scf.in>si.scf.out
# mpirun --mca btl_tcp_if_include "10.42.0.0/16" -H dell-m4800,dell-t7500 -np 10 --map-by core $PW_ROOT/pw.x <si.scf.in>si.scf.out 

grep -e 'kinetic-energy cutoff' -e ! si.scf.out | awk '/kinetic-energy/{ecut=$(NF-1)}/!/{print ecut, $(NF-1)}' >> si.etot_vs_ecut
done

end_time=`date +%s`
elaps=$(($end_time - $start_time))

echo "This script took $elaps seconds to complete"

sed -n '/Parallel version (MPI & OpenMP)/, +2p' si.scf.out
sed -n '/PWSCF        :/, +8p' si.scf.out