fi
elif [ "$1" == "1l2y_MIN_REGULAR_INT" ]; then
extremediff="10.0" # extreme energy difference, comething went terribly wrong
- expectenergy="-9.4385" # expected total energy
+ expectenergy="9.4385" # expected total energy
#
# something wrong with REGULAR and sometimes gives code 8 and different energy
# for now 8 is only warning and cutoffdiff is large
fi
elif [ "$1" == "1l2y_micro" ]; then
- refe="74.2623"
+ refe="79.9"
stat=`awk '{if ( $1 != "#" ) {n++;a=a+$5;a2=a2+$5^2}}END{print a/n,sqrt((a2-a^2/n)/n)}' $file_stat`
array=(${stat// / })
echo 'average total energy ' ${array[0]}
if [ `echo "a=${array[0]}-${refe};if(0>a)a*=-1;a>5.0"|bc -l` != "0" ]; then
echo 'difference ' `echo "a=${array[0]}-${refe};if(0>a)a*=-1;a"|bc -l` "from reference ave etot ${refe} greater than 5.0"
exit 1
- elif [ `echo "a=${array[1]};a>0.30"|bc -l` != "0" ]; then
- echo 'standard deviation greater than 0.30'
+ elif [ `echo "a=${array[1]};a>0.40"|bc -l` != "0" ]; then
+ echo 'standard deviation greater than 0.40'
exit 1
else
exit 0