example(performance): add the collection of "Maximum resident"

Author: pxlxingliang

examples/performance/clean.sh

@@ -1,7 +1,7 @@
 #!/bin/bash
 
 for i in P*;do
-    rm -rf $i/result.log $i/OUT.* $i/result.out
+    rm -rf $i/result.log $i/time.log $i/OUT.* $i/result.out
 done
 
 rm -rf *cpu  *kpar *bxyz sum.dat* *.old log

examples/performance/run.sh

@@ -80,7 +80,7 @@ run_abacus(){
         lastword=`tail -1 result.log | awk '{print $1}'`
     fi
     if [[ $lastword != "SEE" ]];then
-        mpirun -n $1 -env OMP_NUM_THREADS=$2 $abacus > result.log
+        /usr/bin/time -v mpirun -n $1 -env OMP_NUM_THREADS=$2 $abacus > result.log 2>time.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\n" \
+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" \
-"s_c%" "c_bands%" "s_bands%" "h_psi%" "vloc%" "vnl%" "FFT%" "stress%" "force%"> $outf
+"Run%" "c_bands%" "s_bands%" "h_psi%" "vloc%" "vnl%" "FFT%" "stress%" "force%" "MaxResSize" > $outf
 
 for i in `cat $allcase`;do
     if [[ ! -f $i/result.log ]];then
@@ -34,13 +34,13 @@ for i in `cat $allcase`;do
         niter=`sed -n '/ITER   ETOT(eV)/,/><><><><>/'p ${i}/result.log | wc -l|awk '{print $1-2}'`
         tottime=`awk '$1=="total"{printf"%.2f", $2}' ${i}/result.log`
         scf1=`grep -A 1 "ITER   ETOT(eV)" ${i}/result.log | awk 'END{printf"%.2f", $NF}'`
-        totalscf=`awk '$2=="self_consistent"{print $3}' ${i}/result.log`
+        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`
         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=="self_consistent"{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`
         stress=`awk '$2=="cal_stress"{printf"%.1f",$6}' ${i}/result.log`
@@ -53,13 +53,13 @@ for i in `cat $allcase`;do
         niter=`sed -n '/ITER   ETOT(eV)/,/><><><><>/'p ${i}/result.log | wc -l|awk '{print $1-2}'`
         tottime=`awk '$1=="total"{printf"%.2f", $2}' ${i}/result.log`
         scf1=`grep -A 1 "ITER   ETOT(eV)" ${i}/result.log | awk 'END{printf"%.2f", $NF}'`
-        totalscf=`awk '$1=="ELEC_scf"{print $3}' ${i}/result.log`
+        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="-"
         hpsi="-"
         vloc=`awk '$2=="vlocal"{printf"%.1f",$6}' ${i}/result.log`
         vnl="-"
-        sc=`awk '$1=="ELEC_scf"{printf"%.1f",$6}' ${i}/result.log`
+        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`
         stress=`awk '$2=="evaluate_vl_stress"{printf"%.1f",$6}' ${i}/result.log`
@@ -68,9 +68,10 @@ for i in `cat $allcase`;do
         echo "ERROR: UNKNOW basis type $basis"
         continue
     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\n" \
+    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 \
-    $stress $force >> $outf
+    $stress $force $maxres >> $outf
 
 done