Energies: Difference between revisions
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This is an AWK script. | This is an AWK script. | ||
The following script will go through a Gaussian output looking for the b3lyp energy ( | The following script will go through a Gaussian output looking for the b3lyp energy (the fifth "word" in the output line where E(RB+HF-LYP) appears), the zero point corrected energy (7th "word" in the same line as zero-point) and Free energy (8th "word" in the output line containing Free). If the calculation finished correctly "Normal termination" will appear on the screen, if not "Error termination" will be printed 5 times in the screen. | ||
---- | ---- | ||
<nowiki>#!/bin/awk -f | <nowiki> | ||
#!/usr/bin/awk -f | |||
BEGIN { } | |||
} | |||
{ | { | ||
{if ($3 == "E(RB+HF-LYP)"){ b3lyp =$5 }} | |||
{if ($5 == "zero-point"){ zero=$7}} | |||
{if ($6 == "Free"){ free=$8}} | |||
{if (($1 == "Normal") && ($2 == "termination")){print "Normal termination"}} | |||
} | {if (($1 == "Error") && ($2 == "termination")) | ||
{ | |||
} | print "Error termination" | ||
print "Error termination" | |||
print "Error termination" | |||
print "Error termination" | |||
print "Error termination" | |||
} | } | ||
} | |||
} | |||
} | |||
} | } | ||
} | } | ||
END{ print " b3lyp ", " zpe corrected ", " Free energy " | |||
print b3lyp, zero, free} | |||
}</nowiki> | |||
} | |||
---- | ---- | ||
Latest revision as of 15:29, 3 June 2011
go back to Main Page, Computational Resources, Scripts
This is an AWK script.
The following script will go through a Gaussian output looking for the b3lyp energy (the fifth "word" in the output line where E(RB+HF-LYP) appears), the zero point corrected energy (7th "word" in the same line as zero-point) and Free energy (8th "word" in the output line containing Free). If the calculation finished correctly "Normal termination" will appear on the screen, if not "Error termination" will be printed 5 times in the screen.
#!/usr/bin/awk -f
BEGIN { }
{
{if ($3 == "E(RB+HF-LYP)"){ b3lyp =$5 }}
{if ($5 == "zero-point"){ zero=$7}}
{if ($6 == "Free"){ free=$8}}
{if (($1 == "Normal") && ($2 == "termination")){print "Normal termination"}}
{if (($1 == "Error") && ($2 == "termination"))
{
print "Error termination"
print "Error termination"
print "Error termination"
print "Error termination"
print "Error termination"
}
}
}
END{ print " b3lyp ", " zpe corrected ", " Free energy "
print b3lyp, zero, free}
}