ctest ref val

diff --git a/ctest/newcorr/prota_unres_energy_check_mult.sh b/ctest/newcorr/prota_unres_energy_check_mult.sh
index b47ae04..d7b5966 100755 (executable)
--- a/ctest/newcorr/prota_unres_energy_check_mult.sh
+++ b/ctest/newcorr/prota_unres_energy_check_mult.sh
@@ -43,12 +43,12 @@ elif [ "$1" == "1l2y_MIN_INT" ]; then
  fi
 elif [ "$1" == "1l2y_MIN_REGULAR_INT" ]; then
  extremediff="10.0"                    # extreme energy difference, comething went terribly wrong
- expectenergy="-81.2665"                       # expected total energy
+ expectenergy="-29.0"                  # expected total energy
 #
-# something wrong with REGULAR and sometimes gives code 8 and different energy
+# something wrong with REGUL18178586AR and sometimes gives code 8 and different energy
 # for now 8 is only warning and cutoffdiff is large
 #
- cutoffdiff="6.0"                      # energy cutoff variation - more then this rises warning  
+ cutoffdiff="10.0"                     # energy cutoff variation - more then this rises warning  
  
  sumsl_return=`grep "SUMSL return code:" $file|awk '{print $4}'`
  echo 'SUMSL return code' $sumsl_return
@@ -191,7 +191,7 @@ elif [ "$1" == "1ei0_min" ]; then
  expectenergy="-47.0619"               # - expected total energy
  cutoffdiff="10.0"                     # energy cutoff variation - more then this rises warning  
  
- refe="253.914"
+ refe="253.013"
  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