#!/bin/bash
#
-# Writen by Dawid Jagieła and Adam Sieradzan
+# Writen by Dawid Jagie?a and Adam Sieradzan
# and Cezary Czaplewski
#
#
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]}
./matplotlib_plot.py $file_stat
echo "<DartMeasurementFile name=\"Energy $1\" type=\"image/png\">`pwd`/${file_stat}_ene.png</DartMeasurementFile>"
- 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 ${refe} greater than 5.0"
+ if [ `echo "a=${array[0]}-${refe};if(0>a)a*=-1;a>6.0"|bc -l` != "0" ]; then
+ echo 'difference ' `echo "a=${array[0]}-${refe};if(0>a)a*=-1;a"|bc -l` "from reference ave etot ${refe} greater than 6.0"
exit 1
- elif [ `echo "a=${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
elif [ "$1" == "1DKZcut-min" ]; then
extremediff="10.0" # extreme energy difference, comething went terribly wrong
- expectenergy="338.4051" # - expected total energy
+ expectenergy="323.6931" # - expected total energy
cutoffdiff="8.0" # energy cutoff variation - more then this rises warning
sumsl_return=`grep SUMSL $file|awk '{print $4}'`
elif [ "$1" == "1DKZcut-ene" ]; then
extremediff="10000.0" # extreme energy difference, comething went terribly wrong
- expectenergy="-443.2887" # - expected total energy
+ expectenergy="-443.2674" # - expected total energy
cutoffdiff="0.01" # energy cutoff variation - more then this rises warning
elif [ "$1" == "1DKZcut-micro" ]; then
elif [ "$1" == "1ei0_min" ]; then
extremediff="20.0" # extreme energy difference, comething went terribly wrong
- expectenergy="141.9976" # - expected total energy
+ expectenergy="148.5862" # - expected total energy
cutoffdiff="10.0" # energy cutoff variation - more then this rises warning
- refe="134.706"
+ refe="127.044"
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=3124.347
+ ene_ref=3124.502
hene_ref=1872.981
echo "ETOT= " ${ene} " reference= " ${ene_ref}