gPressure.cpmd

#!/bin/tcsh

set timeStep = $1

awk '/STRESS/{n+=1;a=0;getline;a=$1/10;getline;a+=$2/10;getline;a+=$3/10;print n "   "  a/3}'  STRESS > outPressure_GPa

ln -s outPressure_GPa outPressure_GPa.250
ln -s outPressure_GPa outPressure_GPa.500
ln -s outPressure_GPa outPressure_GPa.1000

~/scripts/utils/running-average.py outPressure_GPa.250 2 250 &
~/scripts/utils/running-average.py outPressure_GPa.500 2 500 &
~/scripts/utils/running-average.py outPressure_GPa.1000 2 1000 &

wait

set cmd="gnuplot.scr"
cat > $cmd << END
set data style linespoints
set xlabel "Time (ps)"
set ylabel "Pressure (GPa)"
set yrange [*:*]
set terminal png
set output 'pressure.png'
#plot "outPressure_GPa" u (\$1*$timeStep*2.4188E-17/1.0E-12):2 t "pressure (GPa)" with linespoints, "outPressure_GPa.250.running" u (\$1*$timeStep*2.4188E-17/1.0E-12):2 t "running pressure (GPa), 250 steps", "outPressure_GPa.500.running" u (\$1*$timeStep*2.4188E-17/1.0E-12):2 t "running pressure (GPa), 500 steps", "outPressure_GPa.1000.running" u (\$1*$timeStep*2.4188E-17/1.0E-12):2 t "running pressure (GPa), 1000 steps"
set terminal x11
#plot "outPressure_GPa" u (\$1*$timeStep*2.4188E-17/1.0E-12):2 t "pressure (GPa)" with linespoints, "outPressure_GPa.250.running" u (\$1*$timeStep*2.4188E-17/1.0E-12):2 t "running pressure (GPa), 250 steps", "outPressure_GPa.500.running" u (\$1*$timeStep*2.4188E-17/1.0E-12):2 t "running pressure (GPa), 500 steps", "outPressure_GPa.1000.running" u (\$1*$timeStep*2.4188E-17/1.0E-12):2 t "running pressure (GPa), 1000 steps"
plot "outPressure_GPa" u (\$1*$timeStep*2.4188E-17/1.0E-12):2 t "pressure (GPa)" with linespoints, "outPressure_GPa.250.running" u (\$1*$timeStep*2.4188E-17/1.0E-12):2 t "running pressure (GPa), 250 steps"
pause -1 "Showing pressure.\nPress enter to quit"
quit
END

gnuplot $cmd

\rm $cmd

~/bin/blocker outPressure_GPa 2 | grep Final

rm outPressure_GPa.*