X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=ctest%2Fprota_unres_energy_check_mult.sh;h=be06f68f1fe6714f33af7297ae9492516632605a;hb=c844b7d5a2e7835de404e9fd038218924794d709;hp=715c1de0a8a39ea05fdb4ef5169e19f5c49d4ecb;hpb=5b80d4f455f018f19fab6c4d1f49ad2858682735;p=unres.git

diff --git a/ctest/prota_unres_energy_check_mult.sh b/ctest/prota_unres_energy_check_mult.sh
index 715c1de..be06f68 100755
--- a/ctest/prota_unres_energy_check_mult.sh
+++ b/ctest/prota_unres_energy_check_mult.sh
@@ -151,7 +151,7 @@ elif [ "$1" == "1DKZcut-lang" ]; then
 elif [ "$1" == "1DKZcut-min" ]; then
  extremediff="10.0"			# extreme energy difference, comething went terribly wrong
  expectenergy="323.6931"		# - expected total energy
- cutoffdiff="6.0"			# energy cutoff variation - more then this rises warning  
+ cutoffdiff="8.0"			# energy cutoff variation - more then this rises warning  
  
  sumsl_return=`grep SUMSL $file|awk '{print $4}'`
  echo 'SUMSL return code' $sumsl_return
@@ -183,11 +183,11 @@ elif [ "$1" == "1DKZcut-micro" ]; then
  fi
 
 elif [ "$1" == "1ei0_min" ]; then
- extremediff="10.0"			# extreme energy difference, comething went terribly wrong
- expectenergy="151.3218"		# - expected total energy
- cutoffdiff="6.0"			# energy cutoff variation - more then this rises warning  
+ extremediff="20.0"			# extreme energy difference, comething went terribly wrong
+ expectenergy="141.9976"		# - expected total energy
+ cutoffdiff="10.0"			# energy cutoff variation - more then this rises warning  
  
- refe="134.8382"
+ refe="134.706"
  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