From 3fd973e0bafe08664694a5887f9a98b2333940ad Mon Sep 17 00:00:00 2001 From: Cezary Czaplewski Date: Sun, 5 Apr 2020 19:02:43 +0200 Subject: [PATCH] ctest rev val newcorr --- ctest/newcorr/prota_unres_energy_check_mult.sh | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) diff --git a/ctest/newcorr/prota_unres_energy_check_mult.sh b/ctest/newcorr/prota_unres_energy_check_mult.sh index d7b5966..20f68ab 100755 --- a/ctest/newcorr/prota_unres_energy_check_mult.sh +++ b/ctest/newcorr/prota_unres_energy_check_mult.sh @@ -17,11 +17,11 @@ fi if [ "$1" == "prota_ENE_m" ]; then extremediff="10000.0" # extreme energy difference, comething went terribly wrong - expectenergy="-139.921" # - expected total energy + expectenergy="-140.424" # - expected total energy 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="-70.003" # - expected total energy + expectenergy="-72.4538" # - expected total energy cutoffdiff="0.1" # energy cutoff variation - more then this rises warning sumsl_return=`grep SUMSL $file|awk '{print $4}'` @@ -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="253.013" + refe="254.013" 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 @@ -227,7 +227,7 @@ 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=3809.565 + ene_ref=3812.23 hene_ref=1872.981 echo "ETOT= " ${ene} " reference= " ${ene_ref} @@ -245,7 +245,7 @@ elif [ "$1" == "Ts866_checkgrad_full" ] ; then if [ `echo "a=${diff};a>0.0020"|bc -l` != "0" ]; then echo 'ERROR largest abs(1-numerical/analytical)' ${diff} - echo ' greater than 0.0020' + echo ' greater than 0.0070' exit_error=1 fi -- 1.7.9.5