bash_scripts/profess_serial_convergence_test_ecut at master · PascalSalzbrenner/bash_scripts · GitHub

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#!/bin/bash

# run in directory containing input files for a PROFESS run

first_energy=$1
final_energy=$2
energy_step=$3

# auto-determine fileroot
name=`ls *.inpt`
fileroot=`python3 -c "print('$name'.split('.')[0])"`

if [ ! -f ecut.txt ]; then
	echo "Cutoff Energy [eV]; Total calculated energy per atom [eV]; Time [s]" >> ecut.txt
fi

counter=0

for cutoff in `seq $first_energy $energy_step $final_energy`; do

	mkdir ecut_${cutoff}
	cp ${fileroot}.* ecut_${cutoff}
	cp *.usp* ecut_${cutoff}
	cp *pot* ecut_${cutoff}

	cd ecut_${cutoff}

	sed -i "s/XYZ/${cutoff}/gi" ${fileroot}.inpt

	PROFESS $fileroot > profess.run &

	cd ..

	counter=$((counter+1))

	if [ $counter -eq $NCORES ]; then
		wait
		# all jobs are done; next num_cores jobs can be started
		counter=0

	fi

done

wait

# do the same loop again to read output data

for cutoff in `seq $first_energy $energy_step $final_energy`; do

	cd ecut_${cutoff}

	energy=`awk '{IGNORECASE=1} /total energy/ {print $5}' ${fileroot}.out`

	time=`awk '/PROFESS/ {print $3}' ${fileroot}.out | tail -1`

	# determine number of atoms per UC in order to calculate the total energy per atom

	natoms=`awk '/Ion number/ {print $4}' ${fileroot}.out`
	energy_per_atom=`python3 -c "print(float('$energy')/float('$natoms'))"`

	echo $cutoff $energy_per_atom $time >> ../ecut.txt

	cd ..
done