From: Cezary Czaplewski <czarek@chem.univ.gda.pl>
Date: Thu, 19 Mar 2020 08:29:35 +0000 (+0100)
Subject: ctest ref ene min
X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=commitdiff_plain;h=4ff96dc87f6e94f010f824243cc5226bf7eb815f;p=unres.git

ctest ref ene min
---

diff --git a/ctest/prota_unres_energy_check_mult.sh b/ctest/prota_unres_energy_check_mult.sh
index 97f6949..efe6d4c 100644
--- a/ctest/prota_unres_energy_check_mult.sh
+++ b/ctest/prota_unres_energy_check_mult.sh
@@ -32,7 +32,7 @@ elif [ "$1" == "prota_MIN_CART" ]; then
  fi
 elif [ "$1" == "1l2y_MIN_INT" ]; then
  extremediff="10.0"			# extreme energy difference, comething went terribly wrong
- expectenergy="-70.33"			# expected total energy
+ expectenergy="-47.58411"			# expected total energy
  cutoffdiff="0.1"			# energy cutoff variation - more then this rises warning  
  
  sumsl_return=`grep SUMSL $file|awk '{print $4}'`
@@ -43,7 +43,7 @@ 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="-6.55"			# expected total energy
+ expectenergy="-9.4385"			# expected total energy
 #
 # something wrong with REGULAR and sometimes gives code 8 and different energy
 # for now 8 is only warning and cutoffdiff is large