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ctest checkgrad ref ene and limits
[unres.git]
/
ctest
/
prota_unres_energy_check_mult.sh
diff --git
a/ctest/prota_unres_energy_check_mult.sh
b/ctest/prota_unres_energy_check_mult.sh
index
d643e5c
..
c7363d6
100755
(executable)
--- a/
ctest/prota_unres_energy_check_mult.sh
+++ b/
ctest/prota_unres_energy_check_mult.sh
@@
-209,7
+209,7
@@
elif [ "$1" == "prota_CHECKGRAD" ] || [ "$1" == "1DKZcut-checkgrad" ] || [ "$1"
if [ `echo "a=${diff};a>0.0003"|bc -l` != "0" ]; then
echo 'ERROR largest abs(1-numerical/analytical)' ${diff}
if [ `echo "a=${diff};a>0.0003"|bc -l` != "0" ]; then
echo 'ERROR largest abs(1-numerical/analytical)' ${diff}
- echo ' greater than 0.0003'
+ echo ' greater than 0.0005'
exit 1
else
exit 0
exit 1
else
exit 0
@@
-223,7
+223,7
@@
elif [ "$1" == "Ts866_checkgrad_full" ] ; then
ene=`grep ETOT $file|head -1| awk '{print $2*1.0}'`
hene=`grep H_CONS $file|head -1| awk '{print $2*1.0}'`
ene=`grep ETOT $file|head -1| awk '{print $2*1.0}'`
hene=`grep H_CONS $file|head -1| awk '{print $2*1.0}'`
- ene_ref=3132.980
+ ene_ref=3129.43
hene_ref=1878.060
echo "ETOT= " ${ene} " reference= " ${ene_ref}
hene_ref=1878.060
echo "ETOT= " ${ene} " reference= " ${ene_ref}