./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>0.40"|bc -l` != "0" ]; then
echo 'standard deviation greater than 0.40'
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