From c2019d59b670e1c35b950dca2b05ae2cf3c86ec0 Mon Sep 17 00:00:00 2001 From: Cezary Czaplewski Date: Thu, 19 Mar 2020 16:13:30 +0100 Subject: [PATCH] ctest UNRES_M_ss_static_min --- 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 47c2937..b3c12bd 100644 --- a/ctest/prota_unres_energy_check_mult.sh +++ b/ctest/prota_unres_energy_check_mult.sh @@ -188,10 +188,10 @@ elif [ "$1" == "1DKZcut-micro" ]; then elif [ "$1" == "1ei0_min" ]; then extremediff="20.0" # extreme energy difference, comething went terribly wrong - expectenergy="141.9976" # - expected total energy + expectenergy="148.5862" # - expected total energy cutoffdiff="10.0" # energy cutoff variation - more then this rises warning - refe="134.706" + refe="127.044" startene=`grep ETOT $file|head -1| awk '{print $2*1.0}'` echo "initial energy=${startene} reference=${refe}" if [ `echo "a=${startene}-(${refe});if(0>a)a*=-1;a>0.01"|bc -l` != "0" ]; then -- 1.7.9.5