#!/bin/bash

set -o errexit
set -o nounset
set -o pipefail

xseq=$(seq 5 0.1 6)

for x in $xseq; do
    rm -f "h2o_pbc_x-${x}.out"

    sed \
        -e "s|h2o_pbc|h2o_pbc_x-$x|" \
        -e "s|CENTER_POINT .*|CENTER_POINT $x 5. 5.|" \
        h2o_pbc.inp > "h2o_pbc_x-${x}.inp"

    cp2k.popt -i "h2o_pbc_x-${x}.inp" -o "h2o_pbc_x-${x}.out" &
done

for job in $(jobs -p) ; do
    wait $job
done

# create or truncate the file named "energies"
:>| energies

for x in $xseq; do
    energy=$(awk '/Total FORCE_EVAL/ { print $9 }' "h2o_pbc_x-${x}.out")
    echo "$x $energy" >> energies
done