edis ctest multichain

[unres.git] / ctest / prota_unres_energy_check_mult.sh

diff --git a/ctest/prota_unres_energy_check_mult.sh b/ctest/prota_unres_energy_check_mult.sh
index 715c1de..4f4be70 100755 (executable)
--- a/ctest/prota_unres_energy_check_mult.sh
+++ b/ctest/prota_unres_energy_check_mult.sh
@@ -184,10 +184,10 @@ elif [ "$1" == "1DKZcut-micro" ]; then
 
 elif [ "$1" == "1ei0_min" ]; then
  extremediff="10.0"                    # extreme energy difference, comething went terribly wrong
- expectenergy="151.3218"               # - expected total energy
+ expectenergy="141.9976"               # - expected total energy
  cutoffdiff="6.0"                      # 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