output summary simplifications (74fc6439) · Commits · 郑智淋 / lammps

src/finish.cpp

+132 −366

Original line number	Diff line number	Diff line
		@@ -195,289 +195,140 @@ void Finish::end(int flag)

		if (minflag) {
		if (me == 0) {
		if (screen) fprintf(screen,"\n");
		if (logfile) fprintf(logfile,"\n");
		}
		std::string mesg = "\nMinimization stats:\n";

		if (me == 0) {
		if (screen) {
		fprintf(screen,"Minimization stats:\n");
		fprintf(screen," Stopping criterion = %s\n",
		mesg += fmt::format(" Stopping criterion = {}\n",
		update->minimize->stopstr);
		fprintf(screen," Energy initial, next-to-last, final = \n"
		" %18.12g %18.12g %18.12g\n",
		update->minimize->einitial,update->minimize->eprevious,
		mesg += fmt::format(" Energy initial, next-to-last, final = \n"
		" {:18.15g} {:18.15g} {:18.15g}\n",
		update->minimize->einitial,
		update->minimize->eprevious,
		update->minimize->efinal);
		fprintf(screen," Force two-norm initial, final = %g %g\n",
		mesg += fmt::format(" Force two-norm initial, final = {} {}\n",
		update->minimize->fnorm2_init,update->minimize->fnorm2_final);
		fprintf(screen," Force max component initial, final = %g %g\n",
		mesg += fmt::format(" Force max component initial, final = {} {}\n",
		update->minimize->fnorminf_init,
		update->minimize->fnorminf_final);
		fprintf(screen," Final line search alpha, max atom move = %g %g\n",
		mesg += fmt::format(" Final line search alpha, max atom move = {} {}\n",
		update->minimize->alpha_final,
		update->minimize->alpha_final*
		update->minimize->fnorminf_final);
		fprintf(screen," Iterations, force evaluations = %d %d\n",
		update->minimize->niter,update->minimize->neval);
		}
		if (logfile) {
		fprintf(logfile,"Minimization stats:\n");
		fprintf(logfile," Stopping criterion = %s\n",
		update->minimize->stopstr);
		fprintf(logfile," Energy initial, next-to-last, final = \n"
		" %18.12g %18.12g %18.12g\n",
		update->minimize->einitial,update->minimize->eprevious,
		update->minimize->efinal);
		fprintf(logfile," Force two-norm initial, final = %g %g\n",
		update->minimize->fnorm2_init,update->minimize->fnorm2_final);
		fprintf(logfile," Force max component initial, final = %g %g\n",
		update->minimize->fnorminf_init,
		update->minimize->fnorminf_final);
		fprintf(logfile," Final line search alpha, max atom move = %g %g\n",
		update->minimize->alpha_final,
		update->minimize->alpha_final*
		update->minimize->fnorminf_final);
		fprintf(logfile," Iterations, force evaluations = %d %d\n",
		mesg += fmt::format(" Iterations, force evaluations = {} {}\n",
		update->minimize->niter,update->minimize->neval);
		}
		utils::logmesg(lmp,mesg);
		}
		}

		// PRD stats

		if (prdflag) {
		if (me == 0) {
		if (screen) fprintf(screen,"\nPRD stats:\n");
		if (logfile) fprintf(logfile,"\nPRD stats:\n");
		}
		if (me == 0) utils::logmesg(lmp,"\nPRD stats:\n");

		time = timer->get_wall(Timer::DEPHASE);
		MPI_Allreduce(&time,&tmp,1,MPI_DOUBLE,MPI_SUM,world);
		time = tmp/nprocs;
		if (me == 0) {
		if (screen)
		fprintf(screen," Dephase time (%%) = %g (%g)\n",
		time,time/time_loop*100.0);
		if (logfile)
		fprintf(logfile," Dephase time (%%) = %g (%g)\n",
		time,time/time_loop*100.0);
		}

		if (me == 0) utils::logmesg(lmp,fmt::format(" Dephase time (%) = {} ({})\n",
		time,time/time_loop*100.0));
		time = timer->get_wall(Timer::DYNAMICS);
		MPI_Allreduce(&time,&tmp,1,MPI_DOUBLE,MPI_SUM,world);
		time = tmp/nprocs;
		if (me == 0) {
		if (screen)
		fprintf(screen," Dynamics time (%%) = %g (%g)\n",
		time,time/time_loop*100.0);
		if (logfile)
		fprintf(logfile," Dynamics time (%%) = %g (%g)\n",
		time,time/time_loop*100.0);
		}

		if (me == 0) utils::logmesg(lmp,fmt::format(" Dynamics time (%) = {} ({})\n",
		time,time/time_loop*100.0));
		time = timer->get_wall(Timer::QUENCH);
		MPI_Allreduce(&time,&tmp,1,MPI_DOUBLE,MPI_SUM,world);
		time = tmp/nprocs;
		if (me == 0) {
		if (screen)
		fprintf(screen," Quench time (%%) = %g (%g)\n",
		time,time/time_loop*100.0);
		if (logfile)
		fprintf(logfile," Quench time (%%) = %g (%g)\n",
		time,time/time_loop*100.0);
		}

		if (me == 0) utils::logmesg(lmp,fmt::format(" Quench time (%) = {} ({})\n",
		time,time/time_loop*100.0));
		time = timer->get_wall(Timer::REPCOMM);
		MPI_Allreduce(&time,&tmp,1,MPI_DOUBLE,MPI_SUM,world);
		time = tmp/nprocs;
		if (me == 0) {
		if (screen)
		fprintf(screen," Comm time (%%) = %g (%g)\n",
		time,time/time_loop*100.0);
		if (logfile)
		fprintf(logfile," Comm time (%%) = %g (%g)\n",
		time,time/time_loop*100.0);
		}


		if (me == 0) utils::logmesg(lmp,fmt::format(" Comm time (%) = {} ({})\n",
		time,time/time_loop*100.0));
		time = timer->get_wall(Timer::REPOUT);
		MPI_Allreduce(&time,&tmp,1,MPI_DOUBLE,MPI_SUM,world);
		time = tmp/nprocs;
		if (me == 0) {
		if (screen)
		fprintf(screen," Output time (%%) = %g (%g)\n",
		time,time/time_loop*100.0);
		if (logfile)
		fprintf(logfile," Output time (%%) = %g (%g)\n",
		time,time/time_loop*100.0);
		}

		if (me == 0) utils::logmesg(lmp,fmt::format(" Output time (%) = {} ({})\n",
		time,time/time_loop*100.0));
		time = time_other;
		MPI_Allreduce(&time,&tmp,1,MPI_DOUBLE,MPI_SUM,world);
		time = tmp/nprocs;
		if (me == 0) { // XXXX: replica comm, replica output
		if (screen)
		fprintf(screen," Other time (%%) = %g (%g)\n",
		time,time/time_loop*100.0);
		if (logfile)
		fprintf(logfile," Other time (%%) = %g (%g)\n",
		time,time/time_loop*100.0);
		}
		if (me == 0) utils::logmesg(lmp,fmt::format(" Other time (%) = {} ({})\n",
		time,time/time_loop*100.0));
		}

		// TAD stats

		if (tadflag) {
		if (me == 0) {
		if (screen) fprintf(screen,"\n");
		if (logfile) fprintf(logfile,"\n");
		}

		if (screen) fprintf(screen,"TAD stats:\n");
		if (logfile) fprintf(logfile,"TAD stats:\n");
		if (me == 0) utils::logmesg(lmp,"\nTAD stats:\n");

		time = timer->get_wall(Timer::NEB);
		MPI_Allreduce(&time,&tmp,1,MPI_DOUBLE,MPI_SUM,world);
		time = tmp/nprocs;
		if (me == 0) {
		if (screen)
		fprintf(screen," NEB time (%%) = %g (%g)\n",
		time,time/time_loop*100.0);
		if (logfile)
		fprintf(logfile," NEB time (%%) = %g (%g)\n",
		time,time/time_loop*100.0);
		}

		if (me == 0) utils::logmesg(lmp,fmt::format(" NEB time (%) = {} ({})\n",
		time,time/time_loop*100.0));
		time = timer->get_wall(Timer::DYNAMICS);
		MPI_Allreduce(&time,&tmp,1,MPI_DOUBLE,MPI_SUM,world);
		time = tmp/nprocs;
		if (me == 0) {
		if (screen)
		fprintf(screen," Dynamics time (%%) = %g (%g)\n",
		time,time/time_loop*100.0);
		if (logfile)
		fprintf(logfile," Dynamics time (%%) = %g (%g)\n",
		time,time/time_loop*100.0);
		}

		if (me == 0) utils::logmesg(lmp,fmt::format(" Dynamics time (%) = {} ({})\n",
		time,time/time_loop*100.0));
		time = timer->get_wall(Timer::QUENCH);
		MPI_Allreduce(&time,&tmp,1,MPI_DOUBLE,MPI_SUM,world);
		time = tmp/nprocs;
		if (me == 0) {
		if (screen)
		fprintf(screen," Quench time (%%) = %g (%g)\n",
		time,time/time_loop*100.0);
		if (logfile)
		fprintf(logfile," Quench time (%%) = %g (%g)\n",
		time,time/time_loop*100.0);
		}


		if (me == 0) utils::logmesg(lmp,fmt::format(" Quench time (%) = {} ({})\n",
		time,time/time_loop*100.0));
		time = timer->get_wall(Timer::REPCOMM);
		MPI_Allreduce(&time,&tmp,1,MPI_DOUBLE,MPI_SUM,world);
		time = tmp/nprocs;
		if (me == 0) {
		if (screen)
		fprintf(screen," Comm time (%%) = %g (%g)\n",
		time,time/time_loop*100.0);
		if (logfile)
		fprintf(logfile," Comm time (%%) = %g (%g)\n",
		time,time/time_loop*100.0);
		}


		if (me == 0) utils::logmesg(lmp,fmt::format(" Comm time (%) = {} ({})\n",
		time,time/time_loop*100.0));
		time = timer->get_wall(Timer::REPOUT);
		MPI_Allreduce(&time,&tmp,1,MPI_DOUBLE,MPI_SUM,world);
		time = tmp/nprocs;
		if (me == 0) {
		if (screen)
		fprintf(screen," Output time (%%) = %g (%g)\n",
		time,time/time_loop*100.0);
		if (logfile)
		fprintf(logfile," Output time (%%) = %g (%g)\n",
		time,time/time_loop*100.0);
		}

		if (me == 0) utils::logmesg(lmp,fmt::format(" Output time (%) = {} ({})\n",
		time,time/time_loop*100.0));
		time = time_other;
		MPI_Allreduce(&time,&tmp,1,MPI_DOUBLE,MPI_SUM,world);
		time = tmp/nprocs;
		if (me == 0) {
		if (screen)
		fprintf(screen," Other time (%%) = %g (%g)\n",
		time,time/time_loop*100.0);
		if (logfile)
		fprintf(logfile," Other time (%%) = %g (%g)\n",
		time,time/time_loop*100.0);
		}
		if (me == 0) utils::logmesg(lmp,fmt::format(" Other time (%) = {} ({})\n",
		time,time/time_loop*100.0));
		}

		// HYPER stats

		if (hyperflag) {
		if (me == 0) {
		if (screen) fprintf(screen,"\nHyper stats:\n");
		if (logfile) fprintf(logfile,"\nHyper stats:\n");
		}
		if (me == 0) utils::logmesg(lmp,"\nHyper stats:\n");

		time = timer->get_wall(Timer::DYNAMICS);
		MPI_Allreduce(&time,&tmp,1,MPI_DOUBLE,MPI_SUM,world);
		time = tmp/nprocs;
		if (me == 0) {
		if (screen)
		fprintf(screen," Dynamics time (%%) = %g (%g)\n",
		time,time/time_loop*100.0);
		if (logfile)
		fprintf(logfile," Dynamics time (%%) = %g (%g)\n",
		time,time/time_loop*100.0);
		}

		if (me == 0) utils::logmesg(lmp,fmt::format(" Dynamics time (%) = {} ({})\n",
		time,time/time_loop*100.0));
		time = timer->get_wall(Timer::QUENCH);
		MPI_Allreduce(&time,&tmp,1,MPI_DOUBLE,MPI_SUM,world);
		time = tmp/nprocs;
		if (me == 0) {
		if (screen)
		fprintf(screen," Quench time (%%) = %g (%g)\n",
		time,time/time_loop*100.0);
		if (logfile)
		fprintf(logfile," Quench time (%%) = %g (%g)\n",
		time,time/time_loop*100.0);
		}

		if (me == 0) utils::logmesg(lmp,fmt::format(" Quench time (%) = {} ({})\n",
		time,time/time_loop*100.0));
		time = time_other;
		MPI_Allreduce(&time,&tmp,1,MPI_DOUBLE,MPI_SUM,world);
		time = tmp/nprocs;
		if (me == 0) {
		if (screen)
		fprintf(screen," Other time (%%) = %g (%g)\n",
		time,time/time_loop*100.0);
		if (logfile)
		fprintf(logfile," Other time (%%) = %g (%g)\n",
		time,time/time_loop*100.0);
		}
		if (me == 0) utils::logmesg(lmp,fmt::format(" Other time (%) = {} ({})\n",
		time,time/time_loop*100.0));
		}

		// further timing breakdowns

		if (timeflag && timer->has_normal()) {

		if (timer->has_full()) {
		const char hdr[] = "\nMPI task timing breakdown:\n"
		"Section \| min time \| avg time \| max time "
		"\|%varavg\| %CPU \| %total\n"
		"-----------------------------------------------"
		"------------------------\n";
		if (me == 0) {
		if (screen) fputs(hdr,screen);
		if (logfile) fputs(hdr,logfile);
		}
		} else {
		const char hdr[] = "\nMPI task timing breakdown:\n"
		"Section \| min time \| avg time \| max time \|%varavg\| %total\n"
		"---------------------------------------------------------------\n";
		if (me == 0) {
		if (screen) fputs(hdr,screen);
		if (logfile) fputs(hdr,logfile);
		}
		if (timer->has_full())
		utils::logmesg(lmp,"\nMPI task timing breakdown:\nSection \| min time "
		" \| avg time \| max time \|%varavg\| %CPU \| %total\n"
		"-----------------------------------------------------"
		"------------------\n");
		else
		utils::logmesg(lmp,"\nMPI task timing breakdown:\nSection \| min time "
		" \| avg time \| max time \|%varavg\| %total\n---------"
		"------------------------------------------------------\n");
		}

		mpi_timings("Pair",timer,Timer::PAIR, world,nprocs,
		@@ -507,25 +358,19 @@ void Finish::end(int flag)
		MPI_Allreduce(&time,&tmp,1,MPI_DOUBLE,MPI_SUM,world);
		time = tmp/nprocs;

		const char *fmt;
		if (me == 0) {
		if (timer->has_full())
		fmt = "Other \| \|%- 12.4g\| \| \| \|%6.2f\n";
		utils::logmesg(lmp,fmt::format("Other \| \| {:<10.4g} \| "
		" \| \| \|{:6.2f}\n",
		time,time/time_loop*100.0));
		else
		fmt = "Other \| \|%- 12.4g\| \| \|%6.2f\n";

		if (me == 0) {
		if (screen) fprintf(screen,fmt,time,time/time_loop*100.0);
		if (logfile) fprintf(logfile,fmt,time,time/time_loop*100.0);
		utils::logmesg(lmp,fmt::format("Other \| \| {:<10.4g} \| "
		" \| \|{:6.2f}\n",
		time,time/time_loop*100.0));
		}
		}

		#ifdef LMP_USER_OMP
		const char thr_hdr_fmt[] =
		"\nThread timing breakdown (MPI rank %d):\nTotal threaded time %.4g / %.1f%%\n";
		const char thr_header[] =
		"Section \| min time \| avg time \| max time \|%varavg\| %total\n"
		"---------------------------------------------------------------\n";

		int ifix = modify->find_fix("package_omp");

		// print thread breakdown only with full timer detail
		@@ -541,23 +386,17 @@ void Finish::end(int flag)
		thr_total /= (double) nthreads;

		if (thr_total > 0.0) {
		if (screen) {
		fprintf(screen,thr_hdr_fmt,me,thr_total,thr_total/time_loop*100.0);
		fputs(thr_header,screen);
		}
		if (logfile) {
		fprintf(logfile,thr_hdr_fmt,me,thr_total,thr_total/time_loop*100.0);
		fputs(thr_header,logfile);
		}
		const std::string thr_fmt =
		"\nThread timing breakdown (MPI rank {}):\nTotal threaded time {:.4g} / {:.1f}%\n"
		"Section \| min time \| avg time \| max time \|%varavg\| %total\n"
		"---------------------------------------------------------------\n";
		utils::logmesg(lmp,fmt::format(thr_fmt,me,thr_total,thr_total/time_loop*100.0));

		omp_times(fixomp,"Pair",Timer::PAIR,nthreads,screen,logfile);

		if (atom->molecular)
		omp_times(fixomp,"Bond",Timer::BOND,nthreads,screen,logfile);

		if (force->kspace)
		omp_times(fixomp,"Kspace",Timer::KSPACE,nthreads,screen,logfile);

		omp_times(fixomp,"Neigh",Timer::NEIGH,nthreads,screen,logfile);
		omp_times(fixomp,"Reduce",Timer::COMM,nthreads,screen,logfile);
		}
		@@ -579,11 +418,7 @@ void Finish::end(int flag)
		// time_kspace may be 0.0 if another partition is doing Kspace

		if (fftflag) {
		if (me == 0) {
		if (screen) fprintf(screen,"\n");
		if (logfile) fprintf(logfile,"\n");
		}

		if (me == 0) utils::logmesg(lmp,"\n");
		int nsteps = update->nsteps;

		double time3d;
		@@ -626,56 +461,30 @@ void Finish::end(int flag)
		flop1 = nfft*nflops/1.0e9/(time1d/nsteps);
		} else fraction = flop3 = flop1 = 0.0;

		if (me == 0) {
		if (screen) {
		fprintf(screen,"FFT time (%% of Kspce) = %g (%g)\n",time3d,fraction);
		fprintf(screen,"FFT Gflps 3d (1d only) = %g %g\n",flop3,flop1);
		}
		if (logfile) {
		fprintf(logfile,"FFT time (%% of Kspce) = %g (%g)\n",time3d,fraction);
		fprintf(logfile,"FFT Gflps 3d (1d only) = %g %g\n",flop3,flop1);
		}
		}
		if (me == 0)
		utils::logmesg(lmp,fmt::format("FFT time (% of Kspce) = {} ({})\n"
		"FFT Gflps 3d (1d only) = {} {}\n",
		time3d,fraction,flop3,flop1));
		}

		if (histoflag) {
		if (me == 0) {
		if (screen) fprintf(screen,"\n");
		if (logfile) fprintf(logfile,"\n");
		}

		std::string mesg = "\n";
		tmp = atom->nlocal;
		stats(1,&tmp,&ave,&max,&min,10,histo);
		if (me == 0) {
		if (screen) {
		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,"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");
		}
		mesg += fmt::format("Nlocal: {} ave {} max {} min\n",ave,max,min);
		mesg += "Histogram:";
		for (i = 0; i < 10; i++) mesg += fmt::format(" {}",histo[i]);
		mesg += "\n";
		}

		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");
		}
		mesg += fmt::format("Nghost: {} ave {} max {} min\n",ave,max,min);
		mesg += "Histogram:";
		for (i = 0; i < 10; i++) mesg += fmt::format(" {}",histo[i]);
		mesg += "\n";
		}

		// find a non-skip neighbor list containing half pairwise interactions
		@@ -701,18 +510,10 @@ void Finish::end(int flag)
		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");
		}
		mesg += fmt::format("Neighs: {} ave {} max {} min\n",ave,max,min);
		mesg += "Histogram:";
		for (i = 0; i < 10; i++) mesg += fmt::format(" {}",histo[i]);
		mesg += "\n";
		}

		// find a non-skip neighbor list containing full pairwise interactions
		@@ -737,27 +538,18 @@ void Finish::end(int flag)
		tmp = nneighfull;
		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");
		}
		mesg += fmt::format("FullNghs: {} ave {} max {} min\n",ave,max,min);
		mesg += "Histogram:";
		for (i = 0; i < 10; i++) mesg += fmt::format(" {}",histo[i]);
		mesg += "\n";

		}
		}
		if (me == 0) utils::logmesg(lmp,mesg);
		}

		if (neighflag) {
		if (me == 0) {
		if (screen) fprintf(screen,"\n");
		if (logfile) fprintf(logfile,"\n");
		}
		if (me == 0) utils::logmesg(lmp,"\n");

		tmp = MAX(nneigh,nneighfull);
		double nall;
		@@ -790,40 +582,19 @@ void Finish::end(int flag)
		}

		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 (atom->natoms > 0)
		fprintf(screen,"Ave neighs/atom = %g\n",nall/atom->natoms);
		if (atom->molecular && atom->natoms > 0)
		fprintf(screen,"Ave special neighs/atom = %g\n",
		nspec_all/atom->natoms);
		fprintf(screen,"Neighbor list builds = " BIGINT_FORMAT "\n",
		neighbor->ncalls);
		if (neighbor->dist_check)
		fprintf(screen,"Dangerous builds = " BIGINT_FORMAT "\n",
		neighbor->ndanger);
		else fprintf(screen,"Dangerous builds not checked\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);
		std::string mesg;

		mesg += fmt::format("Total # of neighbors = {}\n",static_cast<bigint>(nall));
		if (atom->natoms > 0)
		fprintf(logfile,"Ave neighs/atom = %g\n",nall/atom->natoms);
		mesg += fmt::format("Ave neighs/atom = {}\n",nall/atom->natoms);
		if (atom->molecular && atom->natoms > 0)
		fprintf(logfile,"Ave special neighs/atom = %g\n",
		mesg += fmt::format("Ave special neighs/atom = {}\n",
		nspec_all/atom->natoms);
		fprintf(logfile,"Neighbor list builds = " BIGINT_FORMAT "\n",
		neighbor->ncalls);
		mesg += fmt::format("Neighbor list builds = {}\n",neighbor->ncalls);
		if (neighbor->dist_check)
		fprintf(logfile,"Dangerous builds = " BIGINT_FORMAT "\n",
		neighbor->ndanger);
		else fprintf(logfile,"Dangerous builds not checked\n");
		}
		mesg += fmt::format("Dangerous builds = {}\n",neighbor->ndanger);
		else mesg += "Dangerous builds not checked\n";
		utils::logmesg(lmp,mesg);
		}
		}

		@@ -910,23 +681,18 @@ void mpi_timings(const char label, Timer t, enum Timer::ttype tt,
		else
		time_sq = 0.0;


		if (me == 0) {
		tmp = time/time_loop*100.0;
		if (t->has_full()) {
		const char fmt[] = "%-8s\|%- 12.5g\|%- 12.5g\|%- 12.5g\|%6.1f \|%6.1f \|%6.2f\n";
		if (scr)
		fprintf(scr,fmt,label,time_min,time,time_max,time_sq,time_cpu,tmp);
		if (log)
		fprintf(log,fmt,label,time_min,time,time_max,time_sq,time_cpu,tmp);
		time_loop = 100.0/time_loop;
		} else {
		const char fmt[] = "%-8s\|%- 12.5g\|%- 12.5g\|%- 12.5g\|%6.1f \|%6.2f\n";
		if (scr)
		fprintf(scr,fmt,label,time_min,time,time_max,time_sq,tmp);
		if (log)
		fprintf(log,fmt,label,time_min,time,time_max,time_sq,tmp);
		}
		std::string mesg;
		if (t->has_full())
		mesg = fmt::format("{:<8s}\| {:<10.5g} \| {:<10.5g} \| {:<10.5g} \|{:6.1f} \|"
		"{:6.1f} \|{:6.2f}\n",
		label,time_min,time,time_max,time_sq,time_cpu,tmp);
		else
		mesg = fmt::format("{:<8s}\| {:<10.5g} \| {:<10.5g} \| {:<10.5g} \|{:6.1f} \|"
		"{:6.2f}\n",label,time_min,time,time_max,time_sq,tmp);
		if (scr) fputs(mesg.c_str(),scr);
		if (log) fputs(mesg.c_str(),log);
		}
		}

		@@ -936,7 +702,6 @@ void mpi_timings(const char label, Timer t, enum Timer::ttype tt,
		void omp_times(FixOMP fix, const char label, enum Timer::ttype which,
		const int nthreads,FILE scr, FILE log)
		{
		const char fmt[] = "%-8s\|%- 12.5g\|%- 12.5g\|%- 12.5g\|%6.1f \|%6.2f\n";
		double time_min, time_max, time_avg, time_total, time_std;

		time_min = 1.0e100;
		@@ -962,10 +727,11 @@ void omp_times(FixOMP fix, const char label, enum Timer::ttype which,
		else
		time_std = 0.0;

		if (scr) fprintf(scr,fmt,label,time_min,time_avg,time_max,time_std,
		time_avg/time_total*100.0);
		if (log) fprintf(log,fmt,label,time_min,time_avg,time_max,time_std,
		time_avg/time_total*100.0);
		std::string mesg = fmt::format("{:<8s}\| {:10.5g} \| {:10.5g} \| {:10.5g} \|"
		"{:6.1f} \|{:6.2f}\n",label,time_min,time_avg,
		time_max,time_std,time_avg/time_total*100.0);
		if (scr) fputs(mesg.c_str(),scr);
		if (log) fputs(mesg.c_str(),log);
		}
		#endif

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