From ed4fb866872e888d13720659f0348931479ebd0a Mon Sep 17 00:00:00 2001 From: Cezary Czaplewski Date: Thu, 9 Mar 2017 11:21:35 +0100 Subject: [PATCH] ctest checkgrad ref ene and limits --- ctest/prota_unres_energy_check_mult.sh | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) 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} -- 1.7.9.5