ctest UNRES_M_ss_static_min
authorCezary Czaplewski <czarek@chem.univ.gda.pl>
Wed, 3 Apr 2019 12:18:44 +0000 (14:18 +0200)
committerCezary Czaplewski <czarek@chem.univ.gda.pl>
Wed, 3 Apr 2019 12:18:44 +0000 (14:18 +0200)
ctest/prota_unres_energy_check_mult.sh

index 4f4be70..bc61564 100755 (executable)
@@ -183,9 +183,9 @@ elif [ "$1" == "1DKZcut-micro" ]; then
  fi
 
 elif [ "$1" == "1ei0_min" ]; then
- extremediff="10.0"                    # extreme energy difference, comething went terribly wrong
+ extremediff="20.0"                    # extreme energy difference, comething went terribly wrong
  expectenergy="141.9976"               # - expected total energy
- cutoffdiff="6.0"                      # energy cutoff variation - more then this rises warning  
+ cutoffdiff="10.0"                     # energy cutoff variation - more then this rises warning  
  
  refe="134.706"
  startene=`grep ETOT $file|head -1| awk '{print $2*1.0}'`