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ctest ref 1DKZcut-min
[unres.git]
/
ctest
/
newcorr
/
prota_unres_energy_check_mult.sh
diff --git
a/ctest/newcorr/prota_unres_energy_check_mult.sh
b/ctest/newcorr/prota_unres_energy_check_mult.sh
index
66b2536
..
b47ae04
100755
(executable)
--- a/
ctest/newcorr/prota_unres_energy_check_mult.sh
+++ b/
ctest/newcorr/prota_unres_energy_check_mult.sh
@@
-154,8
+154,8
@@
elif [ "$1" == "1DKZcut-lang" ]; then
elif [ "$1" == "1DKZcut-min" ]; then
extremediff="10.0" # extreme energy difference, comething went terribly wrong
elif [ "$1" == "1DKZcut-min" ]; then
extremediff="10.0" # extreme energy difference, comething went terribly wrong
- expectenergy="-108.0871" # - expected total energy
- cutoffdiff="8.0" # energy cutoff variation - more then this rises warning
+ expectenergy="-154.36" # - expected total energy
+ cutoffdiff="10.0" # energy cutoff variation - more then this rises warning
sumsl_return=`grep SUMSL $file|awk '{print $4}'`
echo 'SUMSL return code' $sumsl_return
sumsl_return=`grep SUMSL $file|awk '{print $4}'`
echo 'SUMSL return code' $sumsl_return