From: Cezary Czaplewski <czarek@chem.univ.gda.pl>
Date: Thu, 9 Mar 2017 10:21:35 +0000 (+0100)
Subject: ctest checkgrad ref ene and limits
X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=commitdiff_plain;h=b84c4b1f63c491204a5b4944538a6689402de47e;p=unres.git

ctest checkgrad ref ene and limits
---

diff --git a/ctest/prota_unres_energy_check_mult.sh b/ctest/prota_unres_energy_check_mult.sh
index d643e5c..c7363d6 100755
--- a/ctest/prota_unres_energy_check_mult.sh
+++ b/ctest/prota_unres_energy_check_mult.sh
@@ -209,7 +209,7 @@ elif [ "$1" == "prota_CHECKGRAD" ] || [ "$1" == "1DKZcut-checkgrad" ] || [ "$1"
  
  if [ `echo "a=${diff};a>0.0003"|bc -l` != "0" ]; then
     echo 'ERROR largest abs(1-numerical/analytical)' ${diff}
-    echo ' greater than 0.0003'
+    echo ' greater than 0.0005'
     exit 1
  else
     exit 0
@@ -223,7 +223,7 @@ elif [ "$1" ==  "Ts866_checkgrad_full" ] ; then
  ene=`grep ETOT $file|head -1| awk '{print $2*1.0}'`
  hene=`grep H_CONS $file|head -1| awk '{print $2*1.0}'`
  
- ene_ref=3132.980
+ ene_ref=3129.43
  hene_ref=1878.060
  
  echo "ETOT= " ${ene} " reference= " ${ene_ref}