README.md

Stitch Up DL_POLY Simulations

This script:

1. Concatenates the output files (OUTPUT, SOLVAT, STATIS, HISTORY) generated by performing a DL_POLY simulation and restarted using the restart.sh script
2. Visualises an observable (the timesteps from the HISTORY file) to assist the user in determining whether the files are corrupt

Notes:

1. Throughout this script, operations on HISTORY files are commented out as these operations are time and resource intensive. Please uncomment the relevant lines (91, 119, 125) to execute operations on HISTORY files

• Line 91:

# cat HISTORY_$num >> ../HISTORY_tmp

• Line 119:

# mv $fold/HISTORY_tmp .

• Line 125:

# cat save$numdir/HISTORY_$num >> HISTORY_tmp

2. If you cannot access screen resources to plot a graph using Gnuplot, please replace line 149 with line 153

• Line 149:

gnuplot --persist -e 'plot "timesteps"; pause mouse close; exit gnuplot'

• Line 153:

gnuplot --persist -e 'set terminal 'dumb'; plot "timesteps"; pause mouse close; exit gnuplot'