From 7615c432046c47ff6322ff328b087bbb5e806a7a Mon Sep 17 00:00:00 2001 From: Cezary Czaplewski Date: Thu, 9 Mar 2017 13:26:52 +0100 Subject: [PATCH] ctest src_MD-M corrections --- 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 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 -- 1.7.9.5