file_stat=$1_GB.stat
fi
-if [ "$1" == "prota_ENE" ]; then
+if [ "$1" == "prota_ENE_m" ]; then
extremediff="10000.0" # extreme energy difference, comething went terribly wrong
expectenergy="145.1742" # - expected total energy
cutoffdiff="0.01" # energy cutoff variation - more then this rises warning
fi
elif [ "$1" == "1l2y_micro" ]; then
- refe="74.2623"
+ refe="37.527"
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 ' ${array[0]}
if [ `echo "a=${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
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}