(dcf9c93d) · Commits · 郑智淋 / lammps

src/REPLICA/tad.cpp

+30 −22

Original line number	Diff line number	Diff line
		@@ -101,6 +101,13 @@ void TAD::command(int narg, char **arg)
		char *id_compute = new char[strlen(arg[6])+1];
		strcpy(id_compute,arg[6]);

		// quench minimizer is set by min_style command
		// NEB minimizer is set by options, default = quickmin

		int n = strlen(update->minimize_style) + 1;
		min_style = new char[n];
		strcpy(min_style,update->minimize_style);

		options(narg-7,&arg[7]);

		// total # of timesteps must be multiple of t_event
		@@ -255,7 +262,6 @@ void TAD::command(int narg, char **arg)
		update->whichflag = 1;
		lmp->init();
		update->integrate->setup();
		// }

		// main loop: look for events until out of time
		// (1) dynamics, store state, quench, check event, restore state
		@@ -579,10 +585,10 @@ void TAD::options(int narg, char **arg)
		n2steps_neb = 100;
		nevery_neb = 10;

		min_style = new char[3];
		strcpy(min_style,"cg");
		min_style_neb = new char[9];
		int n = strlen("quickmin") + 1;
		min_style_neb = new char[n];
		strcpy(min_style_neb,"quickmin");
		dt_neb = update->dt;
		neb_logfilename = NULL;

		int iarg = 0;
		@@ -610,22 +616,20 @@ void TAD::options(int narg, char **arg)
		nevery_neb < 0) error->all(FLERR,"Illegal tad command");
		iarg += 6;

		} else if (strcmp(arg[iarg],"min_style") == 0) {
		if (iarg+2 > narg) error->all(FLERR,"Illegal tad command");
		int n = strlen(arg[iarg+1]) + 1;
		delete [] min_style;
		min_style = new char[n];
		strcpy(min_style,arg[iarg+1]);
		iarg += 2;

		} else if (strcmp(arg[iarg],"neb_style") == 0) {
		if (iarg+2 > narg) error->all(FLERR,"Illegal tad command");
		int n = strlen(arg[iarg+1]) + 1;
		delete [] min_style_neb;
		int n = strlen(arg[iarg+1]) + 1;
		min_style_neb = new char[n];
		strcpy(min_style_neb,arg[iarg+1]);
		iarg += 2;

		} else if (strcmp(arg[iarg],"neb_step") == 0) {
		if (iarg+2 > narg) error->all(FLERR,"Illegal tad command");
		dt_neb = force->numeric(FLERR,arg[iarg+1]);
		if (dt_neb <= 0.0) error->all(FLERR,"Illegal tad command");
		iarg += 2;

		} else if (strcmp(arg[iarg],"neb_log") == 0) {
		delete [] neb_logfilename;
		if (iarg+2 > narg) error->all(FLERR,"Illegal tad command");
		@@ -725,7 +729,7 @@ void TAD::perform_neb(int ievent)
		memory->destroy(buf_init);
		memory->destroy(buf_final);

		// run NEB
		// run NEB with NEB timestep

		int beginstep_hold = update->beginstep;
		int endstep_hold = update->endstep;
		@@ -737,9 +741,8 @@ void TAD::perform_neb(int ievent)
		universe->uscreen = uscreen_neb;
		}

		// Had to bypass timer interface
		// because timer->array is reset
		// inside neb->run()
		// had to bypass timer interface
		// because timer->array is reset inside neb->run()

		// timer->barrier_start(TIME_LOOP);
		// neb->run();
		@@ -748,7 +751,12 @@ void TAD::perform_neb(int ievent)

		MPI_Barrier(world);
		double time_tmp = MPI_Wtime();

		double dt_hold = update->dt;
		update->dt = dt_neb;
		neb->run();
		update->dt = dt_hold;

		MPI_Barrier(world);
		time_neb += MPI_Wtime() - time_tmp;

src/REPLICA/tad.h

+1 −1

Original line number	Diff line number	Diff line
		@@ -34,7 +34,7 @@ class TAD : protected Pointers {
		int me,nprocs;
		int nsteps,t_event;
		double templo,temphi,delta_conf,tmax;
		double etol,ftol,etol_neb,ftol_neb;
		double etol,ftol,etol_neb,ftol_neb,dt_neb;
		int maxiter,maxeval,n1steps_neb,n2steps_neb,nevery_neb;
		char min_style, min_style_neb;
		double delta_beta,ratio_beta;

src/version.h

+1 −1

Original line number	Diff line number	Diff line
		#define LAMMPS_VERSION "31 Jan 2014"
		#define LAMMPS_VERSION "1 Feb 2014"

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