From: Cezary Czaplewski <czarek@chem.univ.gda.pl>
Date: Thu, 9 Mar 2017 12:26:52 +0000 (+0100)
Subject: ctest src_MD-M corrections
X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=commitdiff_plain;h=ea04c1319aed3c9ba9d772ac83c8eb8523b40230;p=unres.git

ctest src_MD-M corrections
---

diff --git a/ctest/prota_unres_energy_check_mult.sh b/ctest/prota_unres_energy_check_mult.sh
index c7363d6..8ed9278 100755
--- a/ctest/prota_unres_energy_check_mult.sh
+++ b/ctest/prota_unres_energy_check_mult.sh
@@ -163,7 +163,7 @@ elif [ "$1" == "1DKZcut-min" ]; then
 
 elif [ "$1" == "1DKZcut-ene" ]; then
  extremediff="10000.0"			# extreme energy difference, comething went terribly wrong
- expectenergy="-452.4430"	# - expected total energy
+ expectenergy="-443.2674"	# - expected total energy
  cutoffdiff="0.01"			# energy cutoff variation - more then this rises warning  
 
 elif [ "$1" == "1DKZcut-micro" ]; then
@@ -207,7 +207,7 @@ elif [ "$1" == "prota_CHECKGRAD" ] || [ "$1" == "1DKZcut-checkgrad" ] || [ "$1"
  diff=`gawk -f checkgrad.awk $file |grep 'Largest abs(1-numerical/analytical)='|awk '{printf "%15.10f",$3}'`
  gawk -f checkgrad.awk $file 
  
- if [ `echo "a=${diff};a>0.0003"|bc -l` != "0" ]; then
+ if [ `echo "a=${diff};a>0.0005"|bc -l` != "0" ]; then
     echo 'ERROR largest abs(1-numerical/analytical)' ${diff}
     echo ' greater than 0.0005'
     exit 1