New stopping criterion based on v.f number. Timestep reset moved to min.* (00bbe7c6) · Commits · 郑智淋 / lammps

src/min.cpp

+15 −1

Changes for src/min.cpp: 15 added lines, 1 removed line.
Original line number	Diff line number	Diff line
		@@ -65,6 +65,7 @@ Min::Min(LAMMPS *lmp) : Pointers(lmp)
		integrator = 0;
		halfstepback_flag = 1;
		delaystep_start_flag = 1;
		max_vdotf_negatif = 2000;
		relaxbox_mod = 1000000;
		relaxbox_rate = 0.33;
		relaxbox_flag = 0;
		@@ -190,6 +191,10 @@ void Min::init()
		neighbor->dist_check = 1;

		niter = neval = 0;

		// store timestep size (important for variable timestep minimizer)

		dtinit = update->dt;
		}

		/* ----------------------------------------------------------------------
		@@ -477,6 +482,10 @@ void Min::cleanup()

		modify->delete_fix("MINIMIZE");
		domain->box_too_small_check();

		// reset timestep size (important for variable timestep minimizer)

		update->dt = dtinit;
		}

		/* ----------------------------------------------------------------------
		@@ -699,6 +708,10 @@ void Min::modify_params(int narg, char **arg)
		else if (strcmp(arg[iarg+1],"no") == 0) delaystep_start_flag = 0;
		else error->all(FLERR,"Illegal min_modify command");
		iarg += 2;
		} else if (strcmp(arg[iarg],"vdfmax") == 0) {
		if (iarg+2 > narg) error->all(FLERR,"Illegal min_modify command");
		max_vdotf_negatif = force->numeric(FLERR,arg[iarg+1]);
		iarg += 2;
		} else if (strcmp(arg[iarg],"integrator") == 0) {
		if (iarg+2 > narg) error->all(FLERR,"Illegal min_modify command");
		if (strcmp(arg[iarg+1],"eulerimplicit") == 0) integrator = 0;
		@@ -924,6 +937,7 @@ char *Min::stopstrings(int n)
		"quadratic factors are zero",
		"trust region too small",
		"HFTN minimizer error",
		"walltime limit reached"};
		"walltime limit reached",
		"max iterations with v.f negative"};
		return (char *) strings[n];
		}

src/min.h

+3 −1

Changes for src/min.h: 3 added lines, 1 removed line.
Original line number	Diff line number	Diff line
		@@ -48,7 +48,7 @@ class Min : protected Pointers {

		// possible return values of iterate() method
		enum{MAXITER,MAXEVAL,ETOL,FTOL,DOWNHILL,ZEROALPHA,ZEROFORCE,
		ZEROQUAD,TRSMALL,INTERROR,TIMEOUT};
		ZEROQUAD,TRSMALL,INTERROR,TIMEOUT,MAXVDOTF};

		protected:
		int eflag,vflag; // flags for energy/virial computation
		@@ -57,6 +57,7 @@ class Min : protected Pointers {

		double dmax; // max dist to move any atom in one step
		int linestyle; // 0 = backtrack, 1 = quadratic, 2 = forcezero
		double dtinit; // store the default timestep

		// only for minimize style adaptglok
		int delaystep; // minium steps of dynamics
		@@ -66,6 +67,7 @@ class Min : protected Pointers {
		int integrator; // Newton integration: euler, leapfrog, verlet...
		int halfstepback_flag; // half step backward when v.f <= 0.0
		int delaystep_start_flag; // delay the initial dt_shrink
		int max_vdotf_negatif; // maximum iteration with v.f > 0.0
		double relaxbox_mod; // Bulk modulus used for box relax
		double relaxbox_rate; // for box relaxation to 0 pressure
		int relaxbox_flag; // 1: box relaxation iso; 2: aniso

src/min_adaptglok.cpp

+16 −16

Changes for src/min_adaptglok.cpp: 16 added lines, 16 removed lines.
Original line number	Diff line number	Diff line
		@@ -59,11 +59,12 @@ void MinAdaptGlok::init()
		if (p_flag[2] && domain->zperiodic == 0)
		error->all(FLERR,"Cannot use boxrelax on a non-periodic dimension");

		dt = dtinit = update->dt;
		dt = update->dt;
		dtmax = tmax * dt;
		dtmin = tmin * dt;
		alpha = alpha0;
		last_negative = ntimestep_start = update->ntimestep;
		vdotf_negatif = 0;

		if (relaxbox_flag){
		int icompute = modify->find_compute("thermo_press");
		@@ -269,6 +270,7 @@ int MinAdaptGlok::iterate(int maxiter)

		if (vdotfall > 0.0) {
		vdotv = 0.0;
		vdotf_negatif = 0;
		for (int i = 0; i < nlocal; i++)
		vdotv += v[i][0]v[i][0] + v[i][1]v[i][1] + v[i][2]*v[i][2];
		MPI_Allreduce(&vdotv,&vdotvall,1,MPI_DOUBLE,MPI_SUM,world);
		@@ -325,6 +327,15 @@ int MinAdaptGlok::iterate(int maxiter)
		update->dt = dt;
		}
		}

		// stopping criterion while stuck in a local bassin

		vdotf_negatif++;
		if (max_vdotf_negatif > 0 && vdotf_negatif > max_vdotf_negatif)
		return MAXVDOTF;

		// inertia correction

		if (halfstepback_flag) {
		for (int i = 0; i < nlocal; i++) {
		x[i][0] -= 0.5 * dtv * v[i][0];
		@@ -529,10 +540,8 @@ int MinAdaptGlok::iterate(int maxiter)
		if (update->multireplica == 0) {
		if (fabs(ecurrent-eprevious) <
		update->etol * 0.5*(fabs(ecurrent) + fabs(eprevious) + EPS_ENERGY)
		&& pflag) {
		update->dt = dtinit;
		&& pflag)
		return ETOL;
		}
		} else {
		if (fabs(ecurrent-eprevious) <
		update->etol * 0.5*(fabs(ecurrent) + fabs(eprevious) + EPS_ENERGY)
		@@ -540,12 +549,10 @@ int MinAdaptGlok::iterate(int maxiter)
		flag = 0;
		else flag = 1;
		MPI_Allreduce(&flag,&flagall,1,MPI_INT,MPI_SUM,universe->uworld);
		if (flagall == 0) {
		update->dt = dtinit;
		if (flagall == 0)
		return ETOL;
		}
		}
		}

		// force tolerance criterion
		// sync across replicas if running multi-replica minimization
		@@ -554,20 +561,16 @@ int MinAdaptGlok::iterate(int maxiter)
		if (update->ftol > 0.0) {
		fdotf = fnorm_sqr();
		if (update->multireplica == 0) {
		if (fdotf < update->ftol*update->ftol && pflag) {
		update->dt = dtinit;
		if (fdotf < update->ftol*update->ftol && pflag)
		return FTOL;
		}
		} else {
		if (fdotf < update->ftol*update->ftol && pflag) flag = 0;
		else flag = 1;
		MPI_Allreduce(&flag,&flagall,1,MPI_INT,MPI_SUM,universe->uworld);
		if (flagall == 0) {
		update->dt = dtinit;
		if (flagall == 0)
		return FTOL;
		}
		}
		}

		// output for thermo, dump, restart files

		@@ -578,8 +581,5 @@ int MinAdaptGlok::iterate(int maxiter)
		}
		}

		// reset the timestep to the initial value

		update->dt = dtinit;
		return MAXITER;
		}

src/min_adaptglok.h

+2 −2

Changes for src/min_adaptglok.h: 2 added lines, 2 removed lines.
Original line number	Diff line number	Diff line
		@@ -36,10 +36,10 @@ class MinAdaptGlok : public Min {
		int iterate(int);

		private:
		double dt,dtmax,dtmin,dtinit;
		double dt,dtmax,dtmin;
		double alpha;
		bigint last_negative,ntimestep_start;
		int pflag;
		int pflag,vdotf_negatif;
		class Compute temperature,pressure;
		double boxlo[3],h_inv[6];
		};

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