Use descent condition, and no line search as a default option for (9609c750) · Commits · 郑智淋 / lammps

examples/SPIN/spinmin/in.spinmin_cg.bfo

+1 −1

Original line number	Diff line number	Diff line
		@@ -51,4 +51,4 @@ dump 1 all custom 50 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3

		min_style spin_oso_cg
		# min_modify line spin_none discrete_factor 10.0
		minimize 1.0e-10 1.0e-7 1000 1000
		minimize 1.0e-10 1.0e-10 10000 10000

examples/SPIN/spinmin/in.spinmin_lbfgs.bfo

+2 −2

Original line number	Diff line number	Diff line
		@@ -50,5 +50,5 @@ compute outsp all property/atom spx spy spz sp fmx fmy fmz
		dump 1 all custom 50 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]

		min_style spin_oso_lbfgs
		min_modify line spin_cubic discrete_factor 10.0
		minimize 1.0e-15 1.0e-7 10000 1000
		# min_modify line spin_cubic discrete_factor 10.0
		minimize 1.0e-15 1.0e-10 10000 1000

src/SPIN/min_spin_oso_cg.cpp

+4 −10

Original line number	Diff line number	Diff line
		@@ -561,7 +561,7 @@ int MinSpinOSO_CG::calc_and_make_step(double a, double b, int index)
		der_e_cur = e_and_d[1];
		index++;

		if (awc(der_e_pr,eprevious,e_and_d[1],e_and_d[0]) \|\| index == 10){
		if (adescent(eprevious,e_and_d[0]) \|\| index == 5){
		MPI_Bcast(&b,1,MPI_DOUBLE,0,world);
		for (int i = 0; i < 3 * nlocal; i++) {
		p_s[i] = b * p_s[i];
		@@ -598,20 +598,14 @@ int MinSpinOSO_CG::calc_and_make_step(double a, double b, int index)
		}

		/* ----------------------------------------------------------------------
		Approximate Wolfe conditions:
		William W. Hager and Hongchao Zhang
		SIAM J. optim., 16(1), 170-192. (23 pages)
		Approximate descent
		------------------------------------------------------------------------- */

		int MinSpinOSO_CG::awc(double der_phi_0, double phi_0, double der_phi_j, double phi_j){
		int MinSpinOSO_CG::adescent(double phi_0, double phi_j){

		double eps = 1.0e-6;
		double delta = 0.1;
		double sigma = 0.9;

		if ((phi_j<=phi_0+eps*fabs(phi_0)) &&
		((2.0delta-1.0) der_phi_0>=der_phi_j) &&
		(der_phi_j>=sigma*der_phi_0))
		if (phi_j<=phi_0+eps*fabs(phi_0))
		return 1;
		else
		return 0;

src/SPIN/min_spin_oso_cg.h

+1 −1

Original line number	Diff line number	Diff line
		@@ -58,7 +58,7 @@ class MinSpinOSO_CG: public Min {
		void rodrigues_rotation(const double , double );
		void make_step(double, double *);
		int calc_and_make_step(double, double, int);
		int awc(double, double, double, double);
		int adescent(double, double);
		double evaluate_dt();
		double maximum_rotation(double *);

src/SPIN/min_spin_oso_lbfgs.cpp

+6 −15

Original line number	Diff line number	Diff line
		@@ -73,10 +73,7 @@ MinSpinOSO_LBFGS::MinSpinOSO_LBFGS(LAMMPS *lmp) :

		nreplica = universe->nworlds;
		ireplica = universe->iworld;
		if (nreplica > 1)
		use_line_search = 0; // no line search for NEB
		else
		use_line_search = 1;
		use_line_search = 0; // no line search as default option for LBFGS

		maxepsrot = MY_2PI / (100.0);

		@@ -114,7 +111,7 @@ void MinSpinOSO_LBFGS::init()

		// set back use_line_search to 0 if more than one replica

		if (linestyle != 4 && nreplica == 1){
		if (linestyle == 3 && nreplica == 1){
		use_line_search = 1;
		}
		else{
		@@ -694,7 +691,7 @@ int MinSpinOSO_LBFGS::calc_and_make_step(double a, double b, int index)
		der_e_cur = e_and_d[1];
		index++;

		if (awc(der_e_pr,eprevious,e_and_d[1],e_and_d[0]) \|\| index == 5){
		if (adescent(eprevious,e_and_d[0]) \|\| index == 5){
		MPI_Bcast(&b,1,MPI_DOUBLE,0,world);
		for (int i = 0; i < 3 * nlocal; i++) {
		p_s[i] = b * p_s[i];
		@@ -731,20 +728,14 @@ int MinSpinOSO_LBFGS::calc_and_make_step(double a, double b, int index)
		}

		/* ----------------------------------------------------------------------
		Approximate Wolfe conditions:
		William W. Hager and Hongchao Zhang
		SIAM J. optim., 16(1), 170-192. (23 pages)
		Approximate descent
		------------------------------------------------------------------------- */

		int MinSpinOSO_LBFGS::awc(double der_phi_0, double phi_0, double der_phi_j, double phi_j){
		int MinSpinOSO_LBFGS::adescent(double phi_0, double phi_j){

		double eps = 1.0e-6;
		double delta = 0.1;
		double sigma = 0.9;

		if ((phi_j<=phi_0+eps*fabs(phi_0)) &&
		((2.0delta-1.0) der_phi_0>=der_phi_j) &&
		(der_phi_j>=sigma*der_phi_0))
		if (phi_j<=phi_0+eps*fabs(phi_0))
		return 1;
		else
		return 0;

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