simplify output handling in Finish class (f56563c7) · Commits · 郑智淋 / lammps

src/finish.cpp

+21 −32

Original line number	Diff line number	Diff line
		@@ -32,6 +32,8 @@
		#include "error.h"
		#include "timer.h"
		#include "universe.h"
		#include "utils.h"
		#include "fmt/format.h"

		#ifdef LMP_USER_OMP
		#include "modify.h"
		@@ -121,12 +123,9 @@ void Finish::end(int flag)

		if (me == 0) {
		int ntasks = nprocs * nthreads;
		const char fmt1[] = "Loop time of %g on %d procs "
		"for %d steps with " BIGINT_FORMAT " atoms\n\n";
		if (screen) fprintf(screen,fmt1,time_loop,ntasks,update->nsteps,
		atom->natoms);
		if (logfile) fprintf(logfile,fmt1,time_loop,ntasks,update->nsteps,
		atom->natoms);
		utils::logmesg(lmp,fmt::format("Loop time of {:.6g} on {} procs for "
		"{} steps with {} atoms\n\n",time_loop,
		ntasks,update->nsteps,atom->natoms));

		// Gromacs/NAMD-style performance metric for suitable unit settings

		@@ -144,24 +143,20 @@ void Finish::end(int flag)

		if (strcmp(update->unit_style,"lj") == 0) {
		double tau_day = 24.03600.0 / t_step update->dt / one_fs;
		const char perf[] = "Performance: %.3f tau/day, %.3f timesteps/s\n";
		if (screen) fprintf(screen,perf,tau_day,step_t);
		if (logfile) fprintf(logfile,perf,tau_day,step_t);
		utils::logmesg(lmp,fmt::format("Performance: {:.3f} tau/day, {:.3f} "
		"timesteps/s\n",tau_day,step_t));
		} else if (strcmp(update->unit_style,"electron") == 0) {
		double hrs_fs = t_step / update->dt * one_fs / 3600.0;
		double fs_day = 24.03600.0 / t_step update->dt / one_fs;
		const char perf[] =
		"Performance: %.3f fs/day, %.3f hours/fs, %.3f timesteps/s\n";
		if (screen) fprintf(screen,perf,fs_day,hrs_fs,step_t);
		if (logfile) fprintf(logfile,perf,fs_day,hrs_fs,step_t);

		utils::logmesg(lmp,fmt::format("Performance: {:.3f} fs/day, {:.3f} "
		"hours/fs, {:.3f} timesteps/s\n",
		fs_day,hrs_fs,step_t));
		} else {
		double hrs_ns = t_step / update->dt * 1000000.0 * one_fs / 3600.0;
		double ns_day = 24.03600.0 / t_step update->dt / one_fs/1000000.0;
		const char perf[] =
		"Performance: %.3f ns/day, %.3f hours/ns, %.3f timesteps/s\n";
		if (screen) fprintf(screen,perf,ns_day,hrs_ns,step_t);
		if (logfile) fprintf(logfile,perf,ns_day,hrs_ns,step_t);
		utils::logmesg(lmp,fmt::format("Performance: {:.3f} ns/day, {:.3f} "
		"hours/ns, {:.3f} timesteps/s\n",
		ns_day,hrs_ns,step_t));
		}
		}

		@@ -169,23 +164,17 @@ void Finish::end(int flag)

		if (timeflag) {
		if (lmp->kokkos) {
		const char fmt2[] =
		"%.1f%% CPU use with %d MPI tasks x %d OpenMP threads\n";
		if (screen) fprintf(screen,fmt2,cpu_loop,nprocs,
		lmp->kokkos->nthreads);
		if (logfile) fprintf(logfile,fmt2,cpu_loop,nprocs,
		lmp->kokkos->nthreads);
		utils::logmesg(lmp,fmt::format("{:.1f}% CPU use with {} MPI tasks "
		"x {} OpenMP threads\n",cpu_loop,nprocs,
		lmp->kokkos->nthreads));
		} else {
		#if defined(_OPENMP)
		const char fmt2[] =
		"%.1f%% CPU use with %d MPI tasks x %d OpenMP threads\n";
		if (screen) fprintf(screen,fmt2,cpu_loop,nprocs,nthreads);
		if (logfile) fprintf(logfile,fmt2,cpu_loop,nprocs,nthreads);
		utils::logmesg(lmp,fmt::format("{:.1f}% CPU use with {} MPI tasks "
		"x {} OpenMP threads\n",
		cpu_loop,nprocs,nthreads));
		#else
		const char fmt2[] =
		"%.1f%% CPU use with %d MPI tasks x no OpenMP threads\n";
		if (screen) fprintf(screen,fmt2,cpu_loop,nprocs);
		if (logfile) fprintf(logfile,fmt2,cpu_loop,nprocs);
		utils::logmesg(lmp,fmt::format("{:.1f}% CPU use with {} MPI tasks "
		"x no OpenMP threads\n",cpu_loop,nprocs));
		#endif
		}
		}

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