ctest gfortran UNRES_M_multi_min

[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 4f4be70..be06f68 100755 (executable)
--- 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
@@ -183,9 +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}'`