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ctest dfa wham check
author
Cezary Czaplewski
<czarek@chem.univ.gda.pl>
Sun, 22 Mar 2020 13:33:50 +0000
(14:33 +0100)
committer
Cezary Czaplewski
<czarek@chem.univ.gda.pl>
Sun, 22 Mar 2020 13:33:50 +0000
(14:33 +0100)
ctest/dfa/wham_check.sh
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diff --git
a/ctest/dfa/wham_check.sh
b/ctest/dfa/wham_check.sh
index
203ca2a
..
5f408aa
100755
(executable)
--- a/
ctest/dfa/wham_check.sh
+++ b/
ctest/dfa/wham_check.sh
@@
-25,15
+25,15
@@
echo 'average rms for T<260 ' $rms
error=1
fi
error=1
fi
- if [ `echo "a=$max-242;if(0>a)a*=-1;a>10.0"|bc -l` != "0" ]; then
+ if [ `echo "a=$max-309;if(0>a)a*=-1;a>10.0"|bc -l` != "0" ]; then
echo 'ERROR wrong T max of Cv(T) by more than 10 K'
error=1
fi
echo 'ERROR wrong T max of Cv(T) by more than 10 K'
error=1
fi
-# if [ `echo "a=$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'
-# error=1
-# fi
+if [ `echo "a=$rms-1.36;if(0>a)a*=-1;a>0.2"|bc -l` != "0" ]; then
+ echo 'ERROR wrong average rms for T<260 by more than 0.2'
+ error=1
+fi
if [ "$error" != "0" ];then
exit 1
if [ "$error" != "0" ];then
exit 1