#----------------------------------------
# variables
-extremediff="10000.0" # extreme energy difference, comething went terribly wrong
-expectenergy="-56066670.000000" # expected total energy
-cutoffdiff="0.1" # energy cutoff variation - more then this rises warning
-file=$1 # Output file to search energy value from
+if [[ "$2" =~ "MPI" ]]; then
+ file=$1.out_GB000
+ file_stat=$1_GB000.stat
+else
+ file=$1.out_GB # Output file to search energy value from
+ file_stat=$1_GB.stat
+fi
+
+if [ "$1" == "prota_ENE" ]; then
+ extremediff="10000.0" # extreme energy difference, comething went terribly wrong
+ expectenergy="-56066670.000000" # expected total energy
+ cutoffdiff="0.1" # 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="123.8713" # expected total energy
+ cutoffdiff="0.1" # energy cutoff variation - more then this rises warning
+
+ sumsl_return=`grep SUMSL $file|awk '{print $4}'`
+ echo 'SUMSL return code' $sumsl_return
+ if [ "$sumsl_return" != "4" ]; then
+ echo 'ERROR = SUMSL return code' $sumsl_return 'is not 4'
+ exit 1
+ fi
+elif [ "$1" == "1l2y_MIN_INT" ]; then
+ extremediff="10.0" # extreme energy difference, comething went terribly wrong
+ expectenergy="-49.435" # expected total energy
+ cutoffdiff="0.1" # energy cutoff variation - more then this rises warning
+
+ sumsl_return=`grep SUMSL $file|awk '{print $4}'`
+ echo 'SUMSL return code' $sumsl_return
+ if [ "$sumsl_return" != "4" ]; then
+ echo 'ERROR = SUMSL return code' $sumsl_return 'is not 4'
+ exit 1
+ fi
+elif [ "$1" == "1l2y_MIN_REGULAR_INT" ]; then
+ extremediff="10.0" # extreme energy difference, comething went terribly wrong
+ expectenergy="-1.192" # expected total energy
+#
+# something wrong with REGULAR 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
+
+ sumsl_return=`grep "SUMSL return code:" $file|awk '{print $4}'`
+ echo 'SUMSL return code' $sumsl_return
+ if [ "$sumsl_return" != "4" ]; then
+ echo 'WARNING = SUMSL return code' $sumsl_return 'is not 4'
+ fi
+
+elif [ "$1" == "1l2y_micro" ]; then
+ stat=`awk '{if ( $1 != "#" ) {n++;a=a+$5;a2=a2+$5^2}}END{print a/n,sqrt((a2-a^2/n)/n)}' $file_stat`
+ array=(${stat// / })
+ echo 'average total energy ' ${array[0]}
+ echo 'standard deviation ' ${array[1]}
+ if [ `echo "a=${array[0]}-103.162;if(0>a)a*=-1;a>5.0"|bc -l` != "0" ]; then
+ echo 'difference ' `echo "a=${array[0]}-103.162;if(0>a)a*=-1;a"|bc -l` 'from reference ave etot 103.162 greater than 5.0'
+ exit 1
+ elif [ `echo "a=${array[1]};a>0.01"|bc -l` != "0" ]; then
+ echo 'standard deviation greater than 0.01'
+ exit 1
+ else
+ exit 0
+ fi
+else
+ exit 1
+fi
+
+
function floating(){
echo $1 | sed -e 's/[eE]+/*10^/'
fi
# Check if energy value is not a number
-grepene=`grep ETOT $file| awk '{print $2}'`
+grepene=`grep ETOT $file|tail -1| awk '{print $2}'`
if [[ $grepene == "NaN" ]]; then
echo "CRITICAL: energy is NaN"
exit 2