++ (4d9c927e) · Commits · 郑智淋 / lammps

src/min_cg.cpp

+17 −4

Original line number	Diff line number	Diff line
		@@ -92,6 +92,10 @@ void MinCG::init()
		pairflag = 1;
		if (strcmp(atom->atom_style,"granular") == 0) pairflag = 0;

		// orthogonal vs triclinic simulation box

		triclinic = domain->triclinic;

		// reset reneighboring criteria if necessary

		neigh_every = neighbor->every;
		@@ -211,12 +215,14 @@ void MinCG::setup()
		// build neighbor lists
		// reset gradient vector ptrs

		if (triclinic) domain->x2lamda(atom->nlocal);
		domain->pbc();
		domain->reset_box();
		comm->setup();
		if (neighbor->style) neighbor->setup_bins();
		comm->exchange();
		comm->borders();
		if (triclinic) domain->lamda2x(atom->nlocal+atom->nghost);
		neighbor->build();
		neighbor->ncalls = 0;
		setup_vectors();
		@@ -279,7 +285,7 @@ void MinCG::iterate(int n)

		// if max_eval exceeded, all done
		// if linemin failed or energy did not decrease sufficiently:
		// all done if searched in grad direction
		// if searched in grad direction, then all done
		// else force next search to be in grad direction (CG restart)

		if (neval >= update->max_eval) break;
		@@ -360,6 +366,7 @@ void MinCG::eng_force(int pndof, double px, double ph, double peng)
		comm->communicate();
		timer->stamp(TIME_COMM);
		} else {
		if (triclinic) domain->x2lamda(atom->nlocal);
		domain->pbc();
		if (domain->box_change) {
		domain->reset_box();
		@@ -369,6 +376,7 @@ void MinCG::eng_force(int pndof, double px, double ph, double peng)
		timer->stamp();
		comm->exchange();
		comm->borders();
		if (triclinic) domain->lamda2x(atom->nlocal+atom->nghost);
		timer->stamp(TIME_COMM);
		neighbor->build();
		timer->stamp(TIME_NEIGHBOR);
		@@ -605,8 +613,11 @@ int MinCG::linemin_secant(int n, double x, double dir, double eng,
		// alphadelta = new increment to move, alpha = accumulated move
		// first step is alpha = 0, first previous step is at mindist
		// prevent func evals for alpha outside mindist to maxdist
		// if happens on 1st iteration, secant approx is likely searching
		// if happens on 1st iteration and alpha < mindist
		// secant approx is likely searching
		// for a maximum (negative alpha), so reevaluate at alphamin
		// if happens on 1st iteration and alpha > maxdist
		// wants to take big step, so reevaluate at alphamax

		f = atom->f[0];
		tmp = 0.0;
		@@ -630,10 +641,12 @@ int MinCG::linemin_secant(int n, double x, double dir, double eng,
		alphadelta *= eta / (eta_prev - eta);
		eta_prev = eta;
		if (alphadeltaalphadeltadsq <= epssq) break;

		if (alpha+alphadelta < alphamin \|\| alpha+alphadelta > alphamax) {
		if (iter == 0) {
		alpha = alphamin;
		for (i = 0; i < n; i++) x[i] += alphamin*dir[i];
		if (alpha+alphadelta < alphamin) alpha = alphamin;
		else alpha = alphamax;
		for (i = 0; i < n; i++) x[i] += alpha*dir[i];
		eng_force(&n,&x,&dir,&eng);
		nfunc++;
		}

src/min_cg.h

+1 −0

Original line number	Diff line number	Diff line
		@@ -30,6 +30,7 @@ class MinCG : public Min {
		int virial_thermo; // what vflag should be on thermo steps (1,2)
		int pairflag,torqueflag;
		int neigh_every,neigh_delay,neigh_dist_check; // copies of reneigh criteria
		int triclinic; // 0 if domain is orthog, 1 if triclinic

		int maxpair; // copies of Update quantities
		double **f_pair;

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