X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=ctest%2Fprota_unres_energy_check_mult.sh;h=8831cfef24c16d4eeb9ea7255c5b86c4727c6b31;hb=ff639b60bc8a1c011c8fed81bc1f82e4b35f4e2a;hp=d643e5cb4355071b5077280ba627f98cea07d110;hpb=6cc814d51862dba1083ef80f0838621e1a0e2b03;p=unres.git

diff --git a/ctest/prota_unres_energy_check_mult.sh b/ctest/prota_unres_energy_check_mult.sh
index d643e5c..8831cfe 100755
--- a/ctest/prota_unres_energy_check_mult.sh
+++ b/ctest/prota_unres_energy_check_mult.sh
@@ -21,7 +21,7 @@ if [ "$1" == "prota_ENE_m" ]; then
  cutoffdiff="0.01"			# energy cutoff variation - more then this rises warning  
 elif [ "$1" == "prota_MIN_CART" ]; then
  extremediff="10.0"			# extreme energy difference, comething went terribly wrong
- expectenergy="158.3680"		# - expected total energy
+ expectenergy="158.7321"		# - expected total energy
  cutoffdiff="0.1"			# energy cutoff variation - more then this rises warning  
  
  sumsl_return=`grep SUMSL $file|awk '{print $4}'`
@@ -57,7 +57,7 @@ elif [ "$1" == "1l2y_MIN_REGULAR_INT" ]; then
  fi
 
 elif [ "$1" == "1l2y_micro" ]; then
- refe="37.527"
+ refe="74.2623"
  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]}
@@ -150,7 +150,7 @@ elif [ "$1" == "1DKZcut-lang" ]; then
 
 elif [ "$1" == "1DKZcut-min" ]; then
  extremediff="10.0"			# extreme energy difference, comething went terribly wrong
- expectenergy="332.1213"		# - expected total energy
+ expectenergy="323.6931"		# - expected total energy
  cutoffdiff="3.0"			# energy cutoff variation - more then this rises warning  
  
  sumsl_return=`grep SUMSL $file|awk '{print $4}'`
@@ -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
@@ -207,9 +207,9 @@ 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 0.0003'
+    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}