if [ "$1" == "prota_ENE_m" ]; then
extremediff="10000.0" # extreme energy difference, comething went terribly wrong
- expectenergy="-139.921" # - expected total energy
+ expectenergy="-140.424" # - expected total energy
cutoffdiff="0.01" # energy cutoff variation - more then this rises warning
elif [ "$1" == "prota_MIN_CART" ]; then
extremediff="10.0" # extreme energy difference, comething went terribly wrong
- expectenergy="-70.003" # - expected total energy
+ expectenergy="-72.4538" # - expected total energy
cutoffdiff="0.1" # energy cutoff variation - more then this rises warning
sumsl_return=`grep SUMSL $file|awk '{print $4}'`
fi
elif [ "$1" == "1l2y_MIN_REGULAR_INT" ]; then
extremediff="10.0" # extreme energy difference, comething went terribly wrong
- expectenergy="-81.2665" # expected total energy
+ expectenergy="-29.0" # expected total energy
#
-# something wrong with REGULAR and sometimes gives code 8 and different energy
+# something wrong with REGUL18178586AR and sometimes gives code 8 and different energy
# for now 8 is only warning and cutoffdiff is large
#
- cutoffdiff="6.0" # energy cutoff variation - more then this rises warning
+ cutoffdiff="10.0" # energy cutoff variation - more then this rises warning
sumsl_return=`grep "SUMSL return code:" $file|awk '{print $4}'`
echo 'SUMSL return code' $sumsl_return
expectenergy="-47.0619" # - expected total energy
cutoffdiff="10.0" # energy cutoff variation - more then this rises warning
- refe="253.914"
+ refe="254.013"
startene=`grep ETOT $file|head -1| awk '{print $2*1.0}'`
echo "initial energy=${startene} reference=${refe}"
if [ `echo "a=${startene}-(${refe});if(0>a)a*=-1;a>0.01"|bc -l` != "0" ]; 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_ref=3809.565
+ ene_ref=3812.23
hene_ref=1872.981
echo "ETOT= " ${ene} " reference= " ${ene_ref}
if [ `echo "a=${diff};a>0.0020"|bc -l` != "0" ]; then
echo 'ERROR largest abs(1-numerical/analytical)' ${diff}
- echo ' greater than 0.0020'
+ echo ' greater than 0.0070'
exit_error=1
fi
myene=$grepene
absdiff=`awk "function abs(v) {return v < 0 ? -v : v}BEGIN{print abs($grepene+$expectenergy)}"`
-true1=`echo "$absdiff >= $extremediff"|bc`
+true1=`awk "BEGIN{print $absdiff >= $extremediff}"`
if [ $true1 -eq 1 ]; then
echo "CRITICAL: energy is loo large $absdiff, ene= $myene"
exit 2
fi
# Check if Energy value is as expected
-true2=`echo "$absdiff<=$cutoffdiff"|bc`
+true2=`awk "BEGIN{print $absdiff >= $extremediff}"`
if [ $true2 -eq 1 ]; then
echo "OK: absdiff= $absdiff, ene= $myene"
exit 0