Merge pull request #993 from pxlxingliang/develop

test(performance):fix run command, out of summary, P105 ref result

Author: pxlxingliang

examples/performance/P105_si512_lcao/result.ref

@@ -1,5 +1,5 @@
-etotref 
-etotperatomref 
-totalforceref 0.0
-totalstressref 0.0
-totaltimeref 
+etotref -57838.0048262096606777
+etotperatomref -112.9648531762
+totalforceref 27.819520
+totalstressref 5537.133126
+totaltimeref +2495.54754

examples/performance/run.sh

@@ -80,7 +80,7 @@ run_abacus() {
         lastword=$(tail -1 result.log | awk '{print $1}')
     fi
     if [[ $lastword != "SEE" ]]; then
-        /usr/bin/time -v mpirun -n $1 -env OMP_NUM_THREADS=$2 $abacus 2>time.log | tee result.log
+        OMP_NUM_THREADS=$2 /usr/bin/time -v mpirun -n $1 $abacus 2>time.log | tee result.log
     else
         printf "**result.log is normal end, skip this job** "
     fi

examples/performance/sumdat.sh

@@ -13,9 +13,9 @@ fi
 test -f $outf && rm $outf
 
 #title
-printf "%20s %7s %8s %8s %6s %6s %8s %8s %8s %8s %8s %8s %8s %8s %8s %8s %8s %8s %8s\n" \
-"example" "Natoms" "EneCut" "k-points" "NProc" "Niter" "TotTime" "1stSCF" "SCF/iter" \
-"Run%" "c_bands%" "s_bands%" "h_psi%" "vloc%" "vnl%" "FFT%" "stress%" "force%" "MaxResSize" > $outf
+printf "%20s %15s %7s %8s %8s %6s %6s %8s %8s %8s %8s %8s %8s %8s %8s %8s %8s\n" \
+"example" "ks_solver" "Natoms" "EneCut" "k-points" "NProc" "Niter" "TotTime" "1stSCF" "SCF/iter" \
+"Run%" "h_psi%" "vloc%" "vnl%" "stress%" "force%" "MaxResSize" > $outf
 
 for i in `cat $allcase`;do
     if [[ ! -f $i/result.log ]];then
@@ -25,6 +25,7 @@ for i in `cat $allcase`;do
     fi
 
     basis=`awk '$1=="basis_type"{print $2}' ${i}/INPUT | tr [A-Z] [a-z]`
+    solver=`grep ks_solver ${i}/OUT.*/INPUT | awk '{print $2}'`
     #echo $basis
     if [[ "$basis" == "pw" ]];then
         natoms=`sed -n '/ELEMENT NATOM/,/----/'p ${i}/result.log| sed  '1d;$d' | awk 'BEGIN{a=0}{a+=$2}END{print a}'`
@@ -36,13 +37,13 @@ for i in `cat $allcase`;do
         scf1=`grep -A 1 "ITER   ETOT(eV)" ${i}/result.log | awk 'END{printf"%.2f", $NF}'`
         totalscf=`awk '$2=="Run"{print $3}' ${i}/result.log`
         scfpiter=`awk -v a=$totalscf -v b=$scf1 -v c=$niter 'BEGIN{printf"%.2f",(a-b)/(c-1)}'`
-        fft=`awk '$2=="FFT3D"{printf"%.1f",$6}' ${i}/result.log`
+        #fft=`awk '$2=="FFT3D"{printf"%.1f",$6}' ${i}/result.log`
         hpsi=`awk '$2=="h_psi"{printf"%.1f",$6}' ${i}/result.log`
         vloc=`awk '$2=="vloc"{printf"%.1f",$6}' ${i}/result.log`
         vnl=`awk '$2=="vnl"{printf"%.1f",$6}' ${i}/result.log`
         sc=`awk '$2=="Run"{printf"%.1f",$6}' ${i}/result.log`
-        cbands=`awk '$2=="c_bands"{printf"%.1f",$6}' ${i}/result.log`
-        sbands=`awk '$2=="sum_band"{printf"%.1f",$6}' ${i}/result.log`
+        #cbands=`awk '$2=="c_bands"{printf"%.1f",$6}' ${i}/result.log`
+        #sbands=`awk '$2=="sum_band"{printf"%.1f",$6}' ${i}/result.log`
         stress=`awk '$2=="cal_stress"{printf"%.1f",$6}' ${i}/result.log`
         force=`awk '$2=="cal_force_nl"{printf"%.1f",$6}' ${i}/result.log`
     elif [[ "$basis" == "lcao" ]];then
@@ -55,13 +56,13 @@ for i in `cat $allcase`;do
         scf1=`grep -A 1 "ITER   ETOT(eV)" ${i}/result.log | awk 'END{printf"%.2f", $NF}'`
         totalscf=`awk '$1=="Run"{print $3}' ${i}/result.log`
         scfpiter=`awk -v a=$totalscf -v b=$scf1 -v c=$niter 'BEGIN{printf"%.2f",(a-b)/(c-1)}'`
-        fft="-"
+        #fft="-"
         hpsi="-"
         vloc=`awk '$2=="vlocal"{printf"%.1f",$6}' ${i}/result.log`
         vnl="-"
         sc=`awk '$2=="Run"{printf"%.1f",$6}' ${i}/result.log`
-        cbands=`awk '$2=="cal_bands"{printf"%.1f",$6}' ${i}/result.log`
-        sbands=`awk '$2=="sum_bands"{printf"%.1f",$6}' ${i}/result.log`
+        #cbands=`awk '$2=="cal_bands"{printf"%.1f",$6}' ${i}/result.log`
+        #sbands=`awk '$2=="sum_bands"{printf"%.1f",$6}' ${i}/result.log`
         stress=`awk '$2=="evaluate_vl_stress"{printf"%.1f",$6}' ${i}/result.log`
         force=`awk '$2=="evaluate_vl_force"{printf"%.1f",$6}' ${i}/result.log`
     else
@@ -70,8 +71,8 @@ for i in `cat $allcase`;do
     fi
     maxres=`grep "Maximum resident set size" ${i}/time.log | awk '{print $NF}'`
 
-    printf "%20s %7s %8s %8s %6s %6s %8s %8s %8s %8s %8s %8s %8s %8s %8s %8s %8s %8s %s\n" \
-    $i $natoms $encut $kpt $nproc $niter $tottime $scf1 $scfpiter $sc $cbands $sbands $hpsi $vloc $vnl $fft \
+    printf "%20s %15s %7s %8s %8s %6s %6s %8s %8s %8s %8s %8s %8s %8s %8s %8s %s\n" \
+    $i $solver $natoms $encut $kpt $nproc $niter $tottime $scf1 $scfpiter $sc $hpsi $vloc $vnl \
     $stress $force $maxres >> $outf
 
 done