X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=ctest%2Fprota_unres_energy_check_mult.sh;h=c7363d61b0e2bb6773dcbf8ed6b330bfeebe1133;hb=b84c4b1f63c491204a5b4944538a6689402de47e;hp=4316c070d480f2891b5facfd600cc2ed64b2b523;hpb=704e4f9df5b96ad497f4eab264f5d5603f91778f;p=unres.git

diff --git a/ctest/prota_unres_energy_check_mult.sh b/ctest/prota_unres_energy_check_mult.sh
index 4316c07..c7363d6 100755
--- a/ctest/prota_unres_energy_check_mult.sh
+++ b/ctest/prota_unres_energy_check_mult.sh
@@ -15,7 +15,7 @@ else
  file_stat=$1_GB.stat
 fi
 
-if [ "$1" == "prota_ENE" ]; then
+if [ "$1" == "prota_ENE_m" ]; then
  extremediff="10000.0"			# extreme energy difference, comething went terribly wrong
  expectenergy="145.1742"	# - expected total energy
  cutoffdiff="0.01"			# energy cutoff variation - more then this rises warning  
@@ -57,7 +57,7 @@ elif [ "$1" == "1l2y_MIN_REGULAR_INT" ]; then
  fi
 
 elif [ "$1" == "1l2y_micro" ]; then
- refe="74.2623"
+ refe="37.527"
  stat=`awk '{if ( $1 != "#" ) {n++;a=a+$5;a2=a2+$5^2}}END{print a/n,sqrt((a2-a^2/n)/n)}' $file_stat`
  array=(${stat// / })
  echo 'average total energy ' ${array[0]}
@@ -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}