error=1
fi
- if [ `echo "a=$max-216;if(0>a)a*=-1;a>50.0"|bc -l` != "0" ]; then
+ if [ `echo "a=$max-266;if(0>a)a*=-1;a>50.0"|bc -l` != "0" ]; then
echo 'ERROR wrong T max of Cv(T) by more than 50 K'
error=1
fi
- if [ `echo "a=$rms-8.0;if(0>a)a*=-1;a>4.0"|bc -l` != "0" ]; then
+ if [ `echo "a=$rms-1.8;if(0>a)a*=-1;a>4.0"|bc -l` != "0" ]; then
echo 'ERROR wrong average rms for T<280 by more than 4.0'
error=1
fi
if [ "$1" == "prota_ENE_m" ]; then
extremediff="10000.0" # extreme energy difference, comething went terribly wrong
- expectenergy="-140.424" # - expected total energy
+ expectenergy="-139.9208" # - 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="-72.4538" # - expected total energy
+ expectenergy="-72.16054" # - expected total energy
cutoffdiff="0.1" # 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="-805.1292" # - expected total energy
+ expectenergy="-2024.867" # - expected total energy
cutoffdiff="0.01" # energy cutoff variation - more then this rises warning
elif [ "$1" == "1DKZcut-micro" ]; then