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ctest wham checks energy differs
author
Cezary Czaplewski
<czarek@chem.univ.gda.pl>
Tue, 22 Mar 2016 06:19:19 +0000
(07:19 +0100)
committer
Cezary Czaplewski
<czarek@chem.univ.gda.pl>
Tue, 22 Mar 2016 06:19:19 +0000
(07:19 +0100)
ctest/wham_check.sh
patch
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diff --git
a/ctest/wham_check.sh
b/ctest/wham_check.sh
index
203a49d
..
5dc8011
100755
(executable)
--- a/
ctest/wham_check.sh
+++ b/
ctest/wham_check.sh
@@
-12,17
+12,30
@@
if [ ! -f $file ]; then
exit 2
fi
exit 2
fi
+error=0
max=`awk '{print $1,$7*1}' $file | sort -n -k 2 | awk 'END{print $1}'`
echo 'T of max Cv(T) ' $max
rms=`awk '{if ($1<260) {a=a+$5;n++}}END{print a/n}' $file`
echo 'average rms for T<260 ' $rms
max=`awk '{print $1,$7*1}' $file | sort -n -k 2 | awk 'END{print $1}'`
echo 'T of max Cv(T) ' $max
rms=`awk '{if ($1<260) {a=a+$5;n++}}END{print a/n}' $file`
echo 'average rms for T<260 ' $rms
+ if [ `grep differs 1L2Y_wham.out* |wc -l` != "0" ]; then
+ echo 'ERROR: energy differs remarkably from the value read in'
+ echo 'first 10 warnings'
+ grep differs 1L2Y_wham.out*|head -10
+ error=1
+ fi
+
if [ `echo "a=$max-316;if(0>a)a*=-1;a>10.0"|bc -l` != "0" ]; then
echo 'ERROR wrong T max of Cv(T) by more than 10 K'
if [ `echo "a=$max-316;if(0>a)a*=-1;a>10.0"|bc -l` != "0" ]; then
echo 'ERROR wrong T max of Cv(T) by more than 10 K'
- exit 1
+ error=1
fi
if [ `echo "a=$rms-3.0;if(0>a)a*=-1;a>0.2"|bc -l` != "0" ]; then
echo 'ERROR wrong average rms for T<260 by more than 0.2'
fi
if [ `echo "a=$rms-3.0;if(0>a)a*=-1;a>0.2"|bc -l` != "0" ]; then
echo 'ERROR wrong average rms for T<260 by more than 0.2'
- exit 1
+ error=1
+ fi
+
+ if [ error != "0" ];then
+ exit 1
fi
fi
+
\ No newline at end of file