git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3117 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
sjplimp
539
src/finish.cpp
539
src/finish.cpp
@ -38,53 +38,76 @@ Finish::Finish(LAMMPS *lmp) : Pointers(lmp) {}
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void Finish::end(int flag)
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{
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int i,m;
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int i,m,nneigh;
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int histo[10];
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double time,tmp,ave,max,min;
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int loopflag,minflag,prdflag,timeflag,fftflag,histoflag,neighflag;
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double time,tmp,ave,max,min,natoms;
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double time_loop,time_other;
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int me,nprocs;
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MPI_Comm_rank(world,&me);
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MPI_Comm_size(world,&nprocs);
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// deduce time_other
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// choose flavors of statistical output
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// flag determines caller
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// flag = 0 = just loop summary
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// flag = 1 = dynamics or minimization
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// flag = 2 = PRD
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loopflag = 1;
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minflag = prdflag = timeflag = fftflag = histoflag = neighflag = 0;
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double time_other = timer->array[TIME_LOOP] -
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(timer->array[TIME_PAIR] + timer->array[TIME_BOND] +
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timer->array[TIME_KSPACE] + timer->array[TIME_NEIGHBOR] +
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timer->array[TIME_COMM] + timer->array[TIME_OUTPUT]);
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double time_loop = timer->array[TIME_LOOP];
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MPI_Allreduce(&time_loop,&tmp,1,MPI_DOUBLE,MPI_SUM,world);
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time_loop = tmp/nprocs;
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// overall loop time
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// use actual natoms, in case atoms were lost
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double natoms;
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double rlocal = atom->nlocal;
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MPI_Allreduce(&rlocal,&natoms,1,MPI_DOUBLE,MPI_SUM,world);
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if (me == 0) {
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if (screen)
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fprintf(screen,
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"Loop time of %g on %d procs for %d steps with %.15g atoms\n",
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time_loop,nprocs,update->nsteps,natoms);
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if (logfile)
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fprintf(logfile,
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"Loop time of %g on %d procs for %d steps with %.15g atoms\n",
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time_loop,nprocs,update->nsteps,natoms);
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if (flag == 1) {
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if (update->whichflag == 2) minflag = 1;
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timeflag = histoflag = neighflag = 1;
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if (strstr(force->kspace_style,"pppm")) fftflag = 1;
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}
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if (flag == 2) {
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prdflag = histoflag = neighflag = 1;
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}
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if (flag == 0) return;
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// loop stats
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if (me == 0) {
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if (screen) fprintf(screen,"\n");
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if (logfile) fprintf(logfile,"\n");
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if (loopflag) {
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time_other = timer->array[TIME_LOOP] -
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(timer->array[TIME_PAIR] + timer->array[TIME_BOND] +
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timer->array[TIME_KSPACE] + timer->array[TIME_NEIGHBOR] +
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timer->array[TIME_COMM] + timer->array[TIME_OUTPUT]);
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time_loop = timer->array[TIME_LOOP];
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MPI_Allreduce(&time_loop,&tmp,1,MPI_DOUBLE,MPI_SUM,world);
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time_loop = tmp/nprocs;
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// overall loop time
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// use actual natoms, in case atoms were lost
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natoms;
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double rlocal = atom->nlocal;
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MPI_Allreduce(&rlocal,&natoms,1,MPI_DOUBLE,MPI_SUM,world);
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if (me == 0) {
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if (screen)
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fprintf(screen,
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"Loop time of %g on %d procs for %d steps with %.15g atoms\n",
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time_loop,nprocs,update->nsteps,natoms);
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if (logfile)
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fprintf(logfile,
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"Loop time of %g on %d procs for %d steps with %.15g atoms\n",
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time_loop,nprocs,update->nsteps,natoms);
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}
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if (time_loop == 0.0) time_loop = 1.0;
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}
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// minimization stats
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if (update->whichflag == 2) {
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if (minflag) {
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if (me == 0) {
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if (screen) fprintf(screen,"\n");
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if (logfile) fprintf(logfile,"\n");
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}
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if (me == 0) {
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if (screen) {
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fprintf(screen,"Minimization stats:\n");
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@ -127,98 +150,170 @@ void Finish::end(int flag)
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update->minimize->niter,update->minimize->neval);
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}
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}
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}
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// PRD stats using PAIR,BOND,KSPACE for dephase,dynamics,quench
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if (prdflag) {
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if (me == 0) {
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if (screen) fprintf(screen,"\n");
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if (logfile) fprintf(logfile,"\n");
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}
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}
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// timing breakdowns
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if (screen) fprintf(screen,"PRD stats:\n");
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if (logfile) fprintf(logfile,"PRD stats:\n");
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if (time_loop == 0.0) time_loop = 1.0;
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time = timer->array[TIME_PAIR];
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MPI_Allreduce(&time,&tmp,1,MPI_DOUBLE,MPI_SUM,world);
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time = tmp/nprocs;
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if (me == 0) {
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if (screen)
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fprintf(screen," Dephase time (%%) = %g (%g)\n",
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time,time/time_loop*100.0);
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if (logfile)
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fprintf(logfile," Dephase time (%%) = %g (%g)\n",
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time,time/time_loop*100.0);
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}
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time = timer->array[TIME_PAIR];
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MPI_Allreduce(&time,&tmp,1,MPI_DOUBLE,MPI_SUM,world);
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time = tmp/nprocs;
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if (me == 0) {
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if (screen)
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fprintf(screen,"Pair time (%%) = %g (%g)\n",time,time/time_loop*100.0);
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if (logfile)
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fprintf(logfile,"Pair time (%%) = %g (%g)\n",time,time/time_loop*100.0);
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}
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if (atom->molecular) {
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time = timer->array[TIME_BOND];
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MPI_Allreduce(&time,&tmp,1,MPI_DOUBLE,MPI_SUM,world);
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time = tmp/nprocs;
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if (me == 0) {
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if (screen)
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fprintf(screen,"Bond time (%%) = %g (%g)\n",
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fprintf(screen," Dynamics time (%%) = %g (%g)\n",
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time,time/time_loop*100.0);
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if (logfile)
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fprintf(logfile,"Bond time (%%) = %g (%g)\n",
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if (logfile)
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fprintf(logfile," Dynamics time (%%) = %g (%g)\n",
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time,time/time_loop*100.0);
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}
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}
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if (force->kspace) {
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time = timer->array[TIME_KSPACE];
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MPI_Allreduce(&time,&tmp,1,MPI_DOUBLE,MPI_SUM,world);
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time = tmp/nprocs;
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if (me == 0) {
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if (screen)
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fprintf(screen,"Kspce time (%%) = %g (%g)\n",
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fprintf(screen," Quench time (%%) = %g (%g)\n",
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time,time/time_loop*100.0);
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if (logfile)
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fprintf(logfile,"Kspce time (%%) = %g (%g)\n",
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if (logfile)
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fprintf(logfile," Quench time (%%) = %g (%g)\n",
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time,time/time_loop*100.0);
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}
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time = time_other;
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MPI_Allreduce(&time,&tmp,1,MPI_DOUBLE,MPI_SUM,world);
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time = tmp/nprocs;
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if (me == 0) {
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if (screen)
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fprintf(screen," Other time (%%) = %g (%g)\n",
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time,time/time_loop*100.0);
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if (logfile)
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fprintf(logfile," Other time (%%) = %g (%g)\n",
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time,time/time_loop*100.0);
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}
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}
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time = timer->array[TIME_NEIGHBOR];
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MPI_Allreduce(&time,&tmp,1,MPI_DOUBLE,MPI_SUM,world);
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time = tmp/nprocs;
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if (me == 0) {
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if (screen)
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fprintf(screen,"Neigh time (%%) = %g (%g)\n",time,time/time_loop*100.0);
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if (logfile)
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fprintf(logfile,"Neigh time (%%) = %g (%g)\n",time,time/time_loop*100.0);
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}
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// timing breakdowns
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time = timer->array[TIME_COMM];
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MPI_Allreduce(&time,&tmp,1,MPI_DOUBLE,MPI_SUM,world);
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time = tmp/nprocs;
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if (me == 0) {
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if (screen)
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fprintf(screen,"Comm time (%%) = %g (%g)\n",time,time/time_loop*100.0);
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if (logfile)
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fprintf(logfile,"Comm time (%%) = %g (%g)\n",time,time/time_loop*100.0);
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}
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if (timeflag) {
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if (me == 0) {
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if (screen) fprintf(screen,"\n");
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if (logfile) fprintf(logfile,"\n");
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}
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time = timer->array[TIME_OUTPUT];
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MPI_Allreduce(&time,&tmp,1,MPI_DOUBLE,MPI_SUM,world);
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time = tmp/nprocs;
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if (me == 0) {
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if (screen)
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fprintf(screen,"Outpt time (%%) = %g (%g)\n",time,time/time_loop*100.0);
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if (logfile)
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fprintf(logfile,"Outpt time (%%) = %g (%g)\n",time,time/time_loop*100.0);
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}
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time = timer->array[TIME_PAIR];
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MPI_Allreduce(&time,&tmp,1,MPI_DOUBLE,MPI_SUM,world);
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time = tmp/nprocs;
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if (me == 0) {
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if (screen)
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fprintf(screen,"Pair time (%%) = %g (%g)\n",
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time,time/time_loop*100.0);
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if (logfile)
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fprintf(logfile,"Pair time (%%) = %g (%g)\n",
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time,time/time_loop*100.0);
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}
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time = time_other;
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MPI_Allreduce(&time,&tmp,1,MPI_DOUBLE,MPI_SUM,world);
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time = tmp/nprocs;
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if (me == 0) {
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if (screen)
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fprintf(screen,"Other time (%%) = %g (%g)\n",time,time/time_loop*100.0);
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if (logfile)
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fprintf(logfile,"Other time (%%) = %g (%g)\n",time,time/time_loop*100.0);
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if (atom->molecular) {
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time = timer->array[TIME_BOND];
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MPI_Allreduce(&time,&tmp,1,MPI_DOUBLE,MPI_SUM,world);
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time = tmp/nprocs;
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if (me == 0) {
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if (screen)
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fprintf(screen,"Bond time (%%) = %g (%g)\n",
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time,time/time_loop*100.0);
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if (logfile)
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fprintf(logfile,"Bond time (%%) = %g (%g)\n",
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time,time/time_loop*100.0);
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}
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}
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if (force->kspace) {
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time = timer->array[TIME_KSPACE];
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MPI_Allreduce(&time,&tmp,1,MPI_DOUBLE,MPI_SUM,world);
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time = tmp/nprocs;
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if (me == 0) {
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if (screen)
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fprintf(screen,"Kspce time (%%) = %g (%g)\n",
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time,time/time_loop*100.0);
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if (logfile)
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fprintf(logfile,"Kspce time (%%) = %g (%g)\n",
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time,time/time_loop*100.0);
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}
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}
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time = timer->array[TIME_NEIGHBOR];
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MPI_Allreduce(&time,&tmp,1,MPI_DOUBLE,MPI_SUM,world);
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time = tmp/nprocs;
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if (me == 0) {
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if (screen)
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fprintf(screen,"Neigh time (%%) = %g (%g)\n",
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time,time/time_loop*100.0);
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if (logfile)
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fprintf(logfile,"Neigh time (%%) = %g (%g)\n",
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time,time/time_loop*100.0);
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}
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time = timer->array[TIME_COMM];
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MPI_Allreduce(&time,&tmp,1,MPI_DOUBLE,MPI_SUM,world);
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time = tmp/nprocs;
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if (me == 0) {
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if (screen)
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fprintf(screen,"Comm time (%%) = %g (%g)\n",
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time,time/time_loop*100.0);
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if (logfile)
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fprintf(logfile,"Comm time (%%) = %g (%g)\n",
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time,time/time_loop*100.0);
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}
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time = timer->array[TIME_OUTPUT];
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MPI_Allreduce(&time,&tmp,1,MPI_DOUBLE,MPI_SUM,world);
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time = tmp/nprocs;
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if (me == 0) {
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if (screen)
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fprintf(screen,"Outpt time (%%) = %g (%g)\n",
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time,time/time_loop*100.0);
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if (logfile)
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fprintf(logfile,"Outpt time (%%) = %g (%g)\n",
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time,time/time_loop*100.0);
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}
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time = time_other;
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MPI_Allreduce(&time,&tmp,1,MPI_DOUBLE,MPI_SUM,world);
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time = tmp/nprocs;
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if (me == 0) {
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if (screen)
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fprintf(screen,"Other time (%%) = %g (%g)\n",
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time,time/time_loop*100.0);
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if (logfile)
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fprintf(logfile,"Other time (%%) = %g (%g)\n",
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time,time/time_loop*100.0);
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}
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}
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// FFT timing statistics
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// time3d,time1d = total time during run for 3d and 1d FFTs
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if (strstr(force->kspace_style,"pppm")) {
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if (fftflag) {
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if (me == 0) {
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if (screen) fprintf(screen,"\n");
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if (logfile) fprintf(logfile,"\n");
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@ -265,151 +360,157 @@ void Finish::end(int flag)
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}
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}
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if (me == 0) {
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if (screen) fprintf(screen,"\n");
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if (logfile) fprintf(logfile,"\n");
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}
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tmp = atom->nlocal;
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stats(1,&tmp,&ave,&max,&min,10,histo);
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if (me == 0) {
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if (screen) {
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fprintf(screen,"Nlocal: %g ave %g max %g min\n",ave,max,min);
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fprintf(screen,"Histogram:");
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for (i = 0; i < 10; i++) fprintf(screen," %d",histo[i]);
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fprintf(screen,"\n");
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if (histoflag) {
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if (me == 0) {
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if (screen) fprintf(screen,"\n");
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if (logfile) fprintf(logfile,"\n");
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}
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if (logfile) {
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fprintf(logfile,"Nlocal: %g ave %g max %g min\n",ave,max,min);
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fprintf(logfile,"Histogram:");
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for (i = 0; i < 10; i++) fprintf(logfile," %d",histo[i]);
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fprintf(logfile,"\n");
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}
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}
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tmp = atom->nghost;
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stats(1,&tmp,&ave,&max,&min,10,histo);
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if (me == 0) {
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if (screen) {
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fprintf(screen,"Nghost: %g ave %g max %g min\n",ave,max,min);
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fprintf(screen,"Histogram:");
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for (i = 0; i < 10; i++) fprintf(screen," %d",histo[i]);
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fprintf(screen,"\n");
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}
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if (logfile) {
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fprintf(logfile,"Nghost: %g ave %g max %g min\n",ave,max,min);
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fprintf(logfile,"Histogram:");
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for (i = 0; i < 10; i++) fprintf(logfile," %d",histo[i]);
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fprintf(logfile,"\n");
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}
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}
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// find a non-skip neighbor list containing half the pairwise interactions
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// count neighbors in that list for stats purposes
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for (m = 0; m < neighbor->old_nrequest; m++)
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if ((neighbor->old_requests[m]->half || neighbor->old_requests[m]->gran ||
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neighbor->old_requests[m]->respaouter ||
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neighbor->old_requests[m]->half_from_full) &&
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neighbor->old_requests[m]->skip == 0) break;
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int nneigh = 0;
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if (m < neighbor->old_nrequest) {
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int inum = neighbor->lists[m]->inum;
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int *ilist = neighbor->lists[m]->ilist;
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int *numneigh = neighbor->lists[m]->numneigh;
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for (int ii = 0; ii < inum; ii++)
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nneigh += numneigh[ilist[ii]];
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}
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tmp = nneigh;
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stats(1,&tmp,&ave,&max,&min,10,histo);
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if (me == 0) {
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if (screen) {
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fprintf(screen,"Neighs: %g ave %g max %g min\n",ave,max,min);
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fprintf(screen,"Histogram:");
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for (i = 0; i < 10; i++) fprintf(screen," %d",histo[i]);
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fprintf(screen,"\n");
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}
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if (logfile) {
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fprintf(logfile,"Neighs: %g ave %g max %g min\n",ave,max,min);
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fprintf(logfile,"Histogram:");
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for (i = 0; i < 10; i++) fprintf(logfile," %d",histo[i]);
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fprintf(logfile,"\n");
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}
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}
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// find a non-skip neighbor list containing full pairwise interactions
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for (m = 0; m < neighbor->old_nrequest; m++)
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if (neighbor->old_requests[m]->full &&
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neighbor->old_requests[m]->skip == 0) break;
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if (m < neighbor->old_nrequest) {
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nneigh = 0;
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for (i = 0; i < atom->nlocal; i++)
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nneigh += neighbor->lists[m]->numneigh[i];
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tmp = nneigh;
|
||||
tmp = atom->nlocal;
|
||||
stats(1,&tmp,&ave,&max,&min,10,histo);
|
||||
if (me == 0) {
|
||||
if (screen) {
|
||||
fprintf(screen,"FullNghs: %g ave %g max %g min\n",ave,max,min);
|
||||
fprintf(screen,"Nlocal: %g ave %g max %g min\n",ave,max,min);
|
||||
fprintf(screen,"Histogram:");
|
||||
for (i = 0; i < 10; i++) fprintf(screen," %d",histo[i]);
|
||||
fprintf(screen,"\n");
|
||||
}
|
||||
if (logfile) {
|
||||
fprintf(logfile,"FullNghs: %g ave %g max %g min\n",ave,max,min);
|
||||
fprintf(logfile,"Nlocal: %g ave %g max %g min\n",ave,max,min);
|
||||
fprintf(logfile,"Histogram:");
|
||||
for (i = 0; i < 10; i++) fprintf(logfile," %d",histo[i]);
|
||||
fprintf(logfile,"\n");
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
if (me == 0) {
|
||||
if (screen) fprintf(screen,"\n");
|
||||
if (logfile) fprintf(logfile,"\n");
|
||||
}
|
||||
|
||||
tmp = nneigh;
|
||||
double nall;
|
||||
MPI_Allreduce(&tmp,&nall,1,MPI_DOUBLE,MPI_SUM,world);
|
||||
|
||||
int nspec;
|
||||
double nspec_all;
|
||||
if (atom->molecular) {
|
||||
nspec = 0;
|
||||
for (i = 0; i < atom->nlocal; i++) nspec += atom->nspecial[i][2];
|
||||
tmp = nspec;
|
||||
MPI_Allreduce(&tmp,&nspec_all,1,MPI_DOUBLE,MPI_SUM,world);
|
||||
}
|
||||
|
||||
if (me == 0) {
|
||||
if (screen) {
|
||||
if (nall < 2.0e9)
|
||||
fprintf(screen,"Total # of neighbors = %d\n",static_cast<int> (nall));
|
||||
else fprintf(screen,"Total # of neighbors = %g\n",nall);
|
||||
if (natoms > 0) fprintf(screen,"Ave neighs/atom = %g\n",nall/natoms);
|
||||
if (atom->molecular && natoms > 0)
|
||||
fprintf(screen,"Ave special neighs/atom = %g\n",nspec_all/natoms);
|
||||
fprintf(screen,"Neighbor list builds = %d\n",neighbor->ncalls);
|
||||
fprintf(screen,"Dangerous builds = %d\n",neighbor->ndanger);
|
||||
|
||||
tmp = atom->nghost;
|
||||
stats(1,&tmp,&ave,&max,&min,10,histo);
|
||||
if (me == 0) {
|
||||
if (screen) {
|
||||
fprintf(screen,"Nghost: %g ave %g max %g min\n",ave,max,min);
|
||||
fprintf(screen,"Histogram:");
|
||||
for (i = 0; i < 10; i++) fprintf(screen," %d",histo[i]);
|
||||
fprintf(screen,"\n");
|
||||
}
|
||||
if (logfile) {
|
||||
fprintf(logfile,"Nghost: %g ave %g max %g min\n",ave,max,min);
|
||||
fprintf(logfile,"Histogram:");
|
||||
for (i = 0; i < 10; i++) fprintf(logfile," %d",histo[i]);
|
||||
fprintf(logfile,"\n");
|
||||
}
|
||||
}
|
||||
if (logfile) {
|
||||
if (nall < 2.0e9)
|
||||
fprintf(logfile,"Total # of neighbors = %d\n",static_cast<int> (nall));
|
||||
else fprintf(logfile,"Total # of neighbors = %g\n",nall);
|
||||
if (natoms > 0) fprintf(logfile,"Ave neighs/atom = %g\n",nall/natoms);
|
||||
if (atom->molecular && natoms > 0)
|
||||
fprintf(logfile,"Ave special neighs/atom = %g\n",nspec_all/natoms);
|
||||
fprintf(logfile,"Neighbor list builds = %d\n",neighbor->ncalls);
|
||||
fprintf(logfile,"Dangerous builds = %d\n",neighbor->ndanger);
|
||||
|
||||
// find a non-skip neighbor list containing half the pairwise interactions
|
||||
// count neighbors in that list for stats purposes
|
||||
|
||||
for (m = 0; m < neighbor->old_nrequest; m++)
|
||||
if ((neighbor->old_requests[m]->half ||
|
||||
neighbor->old_requests[m]->gran ||
|
||||
neighbor->old_requests[m]->respaouter ||
|
||||
neighbor->old_requests[m]->half_from_full) &&
|
||||
neighbor->old_requests[m]->skip == 0) break;
|
||||
|
||||
nneigh = 0;
|
||||
if (m < neighbor->old_nrequest) {
|
||||
int inum = neighbor->lists[m]->inum;
|
||||
int *ilist = neighbor->lists[m]->ilist;
|
||||
int *numneigh = neighbor->lists[m]->numneigh;
|
||||
for (int ii = 0; ii < inum; ii++)
|
||||
nneigh += numneigh[ilist[ii]];
|
||||
}
|
||||
|
||||
tmp = nneigh;
|
||||
stats(1,&tmp,&ave,&max,&min,10,histo);
|
||||
if (me == 0) {
|
||||
if (screen) {
|
||||
fprintf(screen,"Neighs: %g ave %g max %g min\n",ave,max,min);
|
||||
fprintf(screen,"Histogram:");
|
||||
for (i = 0; i < 10; i++) fprintf(screen," %d",histo[i]);
|
||||
fprintf(screen,"\n");
|
||||
}
|
||||
if (logfile) {
|
||||
fprintf(logfile,"Neighs: %g ave %g max %g min\n",ave,max,min);
|
||||
fprintf(logfile,"Histogram:");
|
||||
for (i = 0; i < 10; i++) fprintf(logfile," %d",histo[i]);
|
||||
fprintf(logfile,"\n");
|
||||
}
|
||||
}
|
||||
|
||||
// find a non-skip neighbor list containing full pairwise interactions
|
||||
|
||||
for (m = 0; m < neighbor->old_nrequest; m++)
|
||||
if (neighbor->old_requests[m]->full &&
|
||||
neighbor->old_requests[m]->skip == 0) break;
|
||||
|
||||
if (m < neighbor->old_nrequest) {
|
||||
nneigh = 0;
|
||||
for (i = 0; i < atom->nlocal; i++)
|
||||
nneigh += neighbor->lists[m]->numneigh[i];
|
||||
|
||||
tmp = nneigh;
|
||||
stats(1,&tmp,&ave,&max,&min,10,histo);
|
||||
if (me == 0) {
|
||||
if (screen) {
|
||||
fprintf(screen,"FullNghs: %g ave %g max %g min\n",ave,max,min);
|
||||
fprintf(screen,"Histogram:");
|
||||
for (i = 0; i < 10; i++) fprintf(screen," %d",histo[i]);
|
||||
fprintf(screen,"\n");
|
||||
}
|
||||
if (logfile) {
|
||||
fprintf(logfile,"FullNghs: %g ave %g max %g min\n",ave,max,min);
|
||||
fprintf(logfile,"Histogram:");
|
||||
for (i = 0; i < 10; i++) fprintf(logfile," %d",histo[i]);
|
||||
fprintf(logfile,"\n");
|
||||
}
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
if (neighflag) {
|
||||
if (me == 0) {
|
||||
if (screen) fprintf(screen,"\n");
|
||||
if (logfile) fprintf(logfile,"\n");
|
||||
}
|
||||
|
||||
tmp = nneigh;
|
||||
double nall;
|
||||
MPI_Allreduce(&tmp,&nall,1,MPI_DOUBLE,MPI_SUM,world);
|
||||
|
||||
int nspec;
|
||||
double nspec_all;
|
||||
if (atom->molecular) {
|
||||
nspec = 0;
|
||||
for (i = 0; i < atom->nlocal; i++) nspec += atom->nspecial[i][2];
|
||||
tmp = nspec;
|
||||
MPI_Allreduce(&tmp,&nspec_all,1,MPI_DOUBLE,MPI_SUM,world);
|
||||
}
|
||||
|
||||
if (me == 0) {
|
||||
if (screen) {
|
||||
if (nall < 2.0e9)
|
||||
fprintf(screen,
|
||||
"Total # of neighbors = %d\n",static_cast<int> (nall));
|
||||
else fprintf(screen,"Total # of neighbors = %g\n",nall);
|
||||
if (natoms > 0) fprintf(screen,"Ave neighs/atom = %g\n",nall/natoms);
|
||||
if (atom->molecular && natoms > 0)
|
||||
fprintf(screen,"Ave special neighs/atom = %g\n",nspec_all/natoms);
|
||||
fprintf(screen,"Neighbor list builds = %d\n",neighbor->ncalls);
|
||||
fprintf(screen,"Dangerous builds = %d\n",neighbor->ndanger);
|
||||
}
|
||||
if (logfile) {
|
||||
if (nall < 2.0e9)
|
||||
fprintf(logfile,
|
||||
"Total # of neighbors = %d\n",static_cast<int> (nall));
|
||||
else fprintf(logfile,"Total # of neighbors = %g\n",nall);
|
||||
if (natoms > 0) fprintf(logfile,"Ave neighs/atom = %g\n",nall/natoms);
|
||||
if (atom->molecular && natoms > 0)
|
||||
fprintf(logfile,"Ave special neighs/atom = %g\n",nspec_all/natoms);
|
||||
fprintf(logfile,"Neighbor list builds = %d\n",neighbor->ncalls);
|
||||
fprintf(logfile,"Dangerous builds = %d\n",neighbor->ndanger);
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
if (logfile) fflush(logfile);
|
||||
}
|
||||
|
||||
|
||||
Reference in New Issue
Block a user