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="154.9622" # - expected total energy
+ expectenergy="158.3680" # - 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="5.258893" # expected total energy
+ expectenergy="47.55" # 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
# exit 1
fi
-elif [ "$1" == "prota_CHECKGRAD" ] || [ "$1" == "1DKZcut-checkgrad" ]; then
+elif [ "$1" == "prota_CHECKGRAD" ] || [ "$1" == "1DKZcut-checkgrad" ] || [ "$1" == "checkgrad_dfa" ] || [ "$1" == "Ts866_checkgrad_full"] ; then
diff=`gawk -f checkgrad.awk $file |grep 'Largest abs(1-numerical/analytical)='|awk '{printf "%15.10f",$3}'`
gawk -f checkgrad.awk $file
- if [ `echo "a=${diff};a>0.0002"|bc -l` != "0" ]; then
+ if [ `echo "a=${diff};a>0.0003"|bc -l` != "0" ]; then
echo 'ERROR largest abs(numerical/analytical)' ${diff}
- echo ' greater than 0.0002'
+ echo ' greater than 0.0003'
+ exit 1
+ else
+ exit 0
+ fi
+
+elif [ "$1" == "remd_dfa" ]; then
+ rm -rf remd_all.stat
+ tail -q -n +100 remd_dfa*.stat >remd_all.stat
+ if [ ! -s remd_all.stat ]; then
+ echo 'FATAL error - stat files empty'
+ exit 2
+ fi
+ ./matplotlib_hist.py
+
+ echo "<DartMeasurementFile name=\"Histograms $1\" type=\"image/png\">`pwd`/1L2Y_remd_ene_hist.png</DartMeasurementFile>"
+ echo "<DartMeasurementFile name=\"Energy $1\" type=\"image/png\">`pwd`/1L2Y_remd_Tene.png</DartMeasurementFile>"
+ grep ACC remd_dfa.out_GB000 |tail -7
+ exchange=`grep ACC remd_dfa.out_GB000 |tail -7|awk '{a=a+$4}END{print a/NR}'`
+ echo "average exchange = ${exchange}"
+ if [ `echo "a=${exchange};a<0.1"|bc -l` != "0" ]; then
+ echo 'ERROR average exchange smaller than 0.1'
exit 1
else
exit 0