(8a08b7f3) · Commits · 郑智淋 / lammps

src/min.h

+1 −1

Original line number	Diff line number	Diff line
		@@ -25,7 +25,7 @@ class Min : protected Pointers {
		double alpha_final;
		int niter,neval;
		char *stopstr;
		double dmin,dmax;
		double dmax;
		int linestyle,lineiter;

		Min(class LAMMPS *);

src/min_cg.cpp

+17 −15

Original line number	Diff line number	Diff line
		@@ -294,8 +294,7 @@ int MinCG::iterate(int n)
		// line minimization along direction h from current atom->x

		eprevious = ecurrent;
		fail = (this->*linemin)(ndof,atom->x[0],h,ecurrent,dmin,dmax,
		alpha_final,neval);
		fail = (this->*linemin)(ndof,atom->x[0],h,ecurrent,dmax,alpha_final,neval);
		if (fail) return FAIL;

		// function evaluation criterion
		@@ -479,7 +478,7 @@ void MinCG::force_clear()
		x = ptr to atom->x[0] as vector
		dir = search direction as vector
		eng = current energy at initial x
		min/max dist = min/max distance to move any atom coord
		maxdist = max distance to move any atom coord
		output: return 0 if successful move, non-zero alpha alpha
		return 1 if failed, alpha = 0.0
		alpha = distance moved along dir to set x to minimun eng config
		@@ -502,45 +501,48 @@ void MinCG::force_clear()
		------------------------------------------------------------------------- */

		int MinCG::linemin_backtrack(int n, double x, double dir, double eng,
		double mindist, double maxdist,
		double &alpha, int &nfunc)
		double maxdist, double &alpha, int &nfunc)
		{
		int i,ilist,m;
		double fdotdirme,fdotdirall,fme,fmax,eoriginal,alphamax;
		int i,m;

		// stopping criterion, must be scaled by normflag

		double *f = atom->f[0];
		fdotdirme = 0.0;
		double fdotdirme = 0.0;
		for (i = 0; i < n; i++) fdotdirme += f[i]*dir[i];
		double fdotdirall;
		MPI_Allreduce(&fdotdirme,&fdotdirall,1,MPI_DOUBLE,MPI_SUM,world);
		if (output->thermo->normflag) fdotdirall /= atom->natoms;

		// alphamax = step that moves some atom coord by maxdist

		fme = 0.0;
		double fme = 0.0;
		for (i = 0; i < n; i++) fme = MAX(fme,fabs(dir[i]));
		double fmax;
		MPI_Allreduce(&fme,&fmax,1,MPI_DOUBLE,MPI_MAX,world);
		if (fmax == 0.0) return 1;

		alphamax = maxdist/fmax;
		double alphamax = maxdist/fmax;

		// reduce alpha by factor of ALPHA_REDUCE until energy decrease is sufficient
		// reduce alpha by ALPHA_REDUCE until energy decrease is sufficient

		eoriginal = eng;
		double eoriginal = eng;
		alpha = alphamax;
		double alpha_previous = 0.0;
		double delta;

		while (1) {
		for (i = 0; i < n; i++) x[i] += alpha*dir[i];
		delta = alpha - alpha_previous;
		for (i = 0; i < n; i++) x[i] += delta*dir[i];
		eng_force(&n,&x,&dir,&eng);
		nfunc++;

		if (eng <= eoriginal - BACKTRACK_SLOPEalphafdotdirall) return 0;

		for (i = 0; i < n; i++) x[i] -= alpha*dir[i];

		alpha_previous = alpha;
		alpha *= ALPHA_REDUCE;
		if (alpha == 0.0) {
		for (i = 0; i < n; i++) x[i] -= alpha_previous*dir[i];
		eng_force(&n,&x,&dir,&eng);
		return 1;
		}

src/min_cg.h

+7 −5

Original line number	Diff line number	Diff line
		@@ -39,11 +39,13 @@ class MinCG : public Min {
		int ndof; // # of degrees-of-freedom on this proc
		double g,h; // local portion of gradient, searchdir vectors

		// ptr to linemin functions

		typedef int (MinCG::FnPtr)(int, double , double *, double,
		double, double, double &, int &);
		FnPtr linemin; // ptr to linemin functions
		double, double &, int &);
		FnPtr linemin;
		int linemin_backtrack(int, double , double , double,
		double, double, double &, int &);
		double, double &, int &);

		void setup();
		void setup_vectors();

src/min_sd.cpp

+1 −2

Original line number	Diff line number	Diff line
		@@ -51,8 +51,7 @@ int MinSD::iterate(int n)
		// line minimization along direction h from current atom->x

		eprevious = ecurrent;
		fail = (this->*linemin)(ndof,atom->x[0],h,ecurrent,dmin,dmax,
		alpha_final,neval);
		fail = (this->*linemin)(ndof,atom->x[0],h,ecurrent,dmax,alpha_final,neval);
		if (fail) return FAIL;

		// function evaluation criterion

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