(6897cc80) · Commits · 郑智淋 / lammps

src/REPLICA/tad.cpp

+5 −5

Original line number	Diff line number	Diff line
		@@ -43,8 +43,6 @@
		#include "fix_store.h"
		#include "force.h"
		#include "pair.h"
		#include "random_park.h"
		#include "random_mars.h"
		#include "output.h"
		#include "dump.h"
		#include "finish.h"
		@@ -249,7 +247,7 @@ void TAD::command(int narg, char **arg)
		// need this line if quench() does only setup_minimal()
		// update->minimize->setup();

		// This should work with if uncommented, but does not
		// this should work with if statement uncommented, but does not
		// if (universe->iworld == 0) {

		fix_event->store_state_quench();
		@@ -399,12 +397,14 @@ void TAD::command(int narg, char **arg)
		fprintf(universe->uscreen,
		"Loop time of %g on %d procs for %d steps with " BIGINT_FORMAT
		" atoms\n",
		timer->get_wall(Timer::TOTAL),nprocs_universe,nsteps,atom->natoms);
		timer->get_wall(Timer::TOTAL),nprocs_universe,
		nsteps,atom->natoms);
		if (universe->ulogfile)
		fprintf(universe->ulogfile,
		"Loop time of %g on %d procs for %d steps with " BIGINT_FORMAT
		" atoms\n",
		timer->get_wall(Timer::TOTAL),nprocs_universe,nsteps,atom->natoms);
		timer->get_wall(Timer::TOTAL),nprocs_universe,
		nsteps,atom->natoms);
		}

		if ((me_universe == 0) && ulogfile_neb) fclose(ulogfile_neb);