Tweaked event output (9ab13c62) · Commits · 郑智淋 / lammps

src/REPLICA/tad.cpp

+56 −41

Original line number	Diff line number	Diff line
		@@ -225,9 +225,13 @@ void TAD::command(int narg, char **arg)

		if (me_universe == 0) {
		if (universe->uscreen)
		fprintf(universe->uscreen,"Step CPU Clock Event\n");
		fprintf(universe->uscreen,
		"Step CPU N M Status Barrier Margin Clock\n"
		);
		if (universe->ulogfile)
		fprintf(universe->ulogfile,"Step CPU Clock Event\n");
		fprintf(universe->ulogfile,
		"Step CPU N M Status Barrier Margin Clock\n"
		);
		}

		ulogfile_lammps = universe->ulogfile;
		@@ -249,7 +253,7 @@ void TAD::command(int narg, char **arg)
		timer->barrier_start(TIME_LOOP);
		time_start = timer->array[TIME_LOOP];
		fix_event->store_event_tad(update->ntimestep);
		log_event();
		log_event(0);
		fix_event->restore_state();

		// do full init/setup
		@@ -518,22 +522,29 @@ int TAD::check_event()
		universe proc 0 prints event info
		------------------------------------------------------------------------- */

		void TAD::log_event()
		void TAD::log_event(int ievent)
		{
		timer->array[TIME_LOOP] = time_start;
		if (universe->me == 0) {
		double tfrac = 0.0;
		if (universe->uscreen)
		fprintf(universe->uscreen,BIGINT_FORMAT " %.3f %.3f %d\n",
		fprintf(universe->uscreen,
		BIGINT_FORMAT " %.3f %d %d %s %.3f %.3f %.3f\n",
		fix_event->event_timestep,
		timer->elapsed(TIME_LOOP),
		fix_event->tlo,
		fix_event->event_number);
		fix_event->event_number,ievent,
		"E ",
		fix_event->ebarrier,tfrac,
		fix_event->tlo);
		if (universe->ulogfile)
		fprintf(universe->ulogfile,BIGINT_FORMAT " %.3f %.3f %d\n",
		fix_event->event_timestep,
		fprintf(universe->ulogfile,
		BIGINT_FORMAT " %.3f %d %d %s %.3f %.3f %.3f\n",
		fix_event->event_timestep,ievent,
		timer->elapsed(TIME_LOOP),
		fix_event->tlo,
		fix_event->event_number);
		fix_event->event_number,
		"E ",
		fix_event->ebarrier,tfrac,
		fix_event->tlo);
		}

		// dump snapshot of quenched coords
		@@ -914,41 +925,44 @@ void TAD::compute_tlo(int ievent)
		deltlo = delthiexp(ebarrierdelta_beta);
		fix_event_list[ievent]->tlo = fix_event->tlo + deltlo;

		// first-replica output about each event

		if (universe->me == 0) {
		double tfrac = 0.0;
		if (ievent > 0) tfrac = delthi/deltstop;

		// char str[128];
		// sprintf(str,
		// "New event: ievent = %d eb = %g t_lo = %g t_hi = %g t_hi/t_stop = %g \n",
		// ievent,ebarrier,deltlo,delthi,tfrac);
		// error->warning(str);


		if (screen)
		fprintf(screen,
		"New event: t_hi = " BIGINT_FORMAT " ievent = %d eb = %g "
		"dt_lo = %g dt_hi/t_stop = %g \n",
		fix_event_list[ievent]->event_timestep,
		ievent,ebarrier,deltlo,tfrac);
		if (logfile)
		fprintf(logfile,
		"New event: t_hi = " BIGINT_FORMAT " ievent = %d eb = %g "
		"dt_lo = %g dt_hi/t_stop = %g \n",
		fix_event_list[ievent]->event_timestep,
		ievent,ebarrier,deltlo,tfrac);
		}

		// update first event

		char* statstr = "D ";

		if (ievent == 0) {
		deltfirst = deltlo;
		event_first = ievent;
		statstr = "DF";
		} else if (deltlo < deltfirst) {
		deltfirst = deltlo;
		event_first = ievent;
		statstr = "DF";
		}

		// first-replica output about each event

		timer->array[TIME_LOOP] = time_start;
		if (universe->me == 0) {
		double tfrac = 0.0;
		if (ievent > 0) tfrac = delthi/deltstop;

		if (universe->uscreen)
		fprintf(universe->uscreen,
		BIGINT_FORMAT " %.3f %d %d %s %.3f %.3f %.3f\n",
		fix_event_list[ievent]->event_timestep,
		timer->elapsed(TIME_LOOP),
		fix_event->event_number,
		ievent,statstr,ebarrier,tfrac,
		fix_event_list[ievent]->tlo);

		if (universe->ulogfile)
		fprintf(universe->ulogfile,
		BIGINT_FORMAT " %.3f %d %d %s %.3f %.3f %.3f\n",
		fix_event_list[ievent]->event_timestep,
		timer->elapsed(TIME_LOOP),
		fix_event->event_number,
		ievent,statstr,ebarrier,tfrac,
		fix_event_list[ievent]->tlo);
		}

		}
		@@ -964,8 +978,9 @@ void TAD::perform_event(int ievent)
		update->ntimestep = fix_event_list[ievent]->event_timestep;

		// Copy event to current event

		// Should really use copy constructor for this
		fix_event->tlo = fix_event_list[ievent]->tlo;
		fix_event->ebarrier = fix_event_list[ievent]->ebarrier;
		fix_event->event_number++;
		fix_event->event_timestep = update->ntimestep;
		fix_event_list[ievent]->restore_event();
		@@ -973,7 +988,7 @@ void TAD::perform_event(int ievent)

		// output stats and dump for quenched state

		log_event();
		log_event(ievent);

		// load and store hot state

src/REPLICA/tad.h

+1 −1

Original line number	Diff line number	Diff line
		@@ -71,7 +71,7 @@ class TAD : protected Pointers {
		int check_event();
		int check_confidence();
		void perform_neb(int);
		void log_event();
		void log_event(int);
		void options(int, char **);
		void revert();
		void add_event();

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