From 891d83a91b13b045c43637ea560ecaf90dc3fab2 Mon Sep 17 00:00:00 2001 From: Cezary Czaplewski Date: Sun, 5 Apr 2020 10:18:08 +0200 Subject: [PATCH] ctest ref val --- ctest/newcorr/prota_unres_energy_check_mult.sh | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/ctest/newcorr/prota_unres_energy_check_mult.sh b/ctest/newcorr/prota_unres_energy_check_mult.sh index b47ae04..d7b5966 100755 --- a/ctest/newcorr/prota_unres_energy_check_mult.sh +++ b/ctest/newcorr/prota_unres_energy_check_mult.sh @@ -43,12 +43,12 @@ elif [ "$1" == "1l2y_MIN_INT" ]; then fi elif [ "$1" == "1l2y_MIN_REGULAR_INT" ]; then extremediff="10.0" # extreme energy difference, comething went terribly wrong - expectenergy="-81.2665" # expected total energy + expectenergy="-29.0" # expected total energy # -# something wrong with REGULAR and sometimes gives code 8 and different energy +# something wrong with REGUL18178586AR and sometimes gives code 8 and different energy # for now 8 is only warning and cutoffdiff is large # - cutoffdiff="6.0" # energy cutoff variation - more then this rises warning + cutoffdiff="10.0" # energy cutoff variation - more then this rises warning sumsl_return=`grep "SUMSL return code:" $file|awk '{print $4}'` echo 'SUMSL return code' $sumsl_return @@ -191,7 +191,7 @@ elif [ "$1" == "1ei0_min" ]; then expectenergy="-47.0619" # - expected total energy cutoffdiff="10.0" # energy cutoff variation - more then this rises warning - refe="253.914" + refe="253.013" 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