convergence criterion based on maximum toque at atom. Minor changes (b31548df) · Commits · 郑智淋 / lammps

src/SPIN/min_spin_oso_lbfgs.cpp

+39 −23

Original line number	Diff line number	Diff line
		@@ -212,25 +212,25 @@ int MinSpinOSO_LBFGS::iterate(int maxiter)
		// optimize timestep accross processes / replicas
		// need a force calculation for timestep optimization

		if (local_iter == 0)
		ecurrent = energy_force(0);

		if (use_line_search) {

		// here we need to do line search
		if (local_iter == 0)
		calc_gradient();

		calc_search_direction();
		der_e_cur = 0.0;
		for (int i = 0; i < 3 * nlocal; i++) {
		for (int i = 0; i < 3 * nlocal; i++)
		der_e_cur += g_cur[i] * p_s[i];
		}
		MPI_Allreduce(&der_e_cur,&der_e_cur_tmp,1,MPI_DOUBLE,MPI_SUM,world);
		der_e_cur = der_e_cur_tmp;
		if (update->multireplica == 1) {
		MPI_Allreduce(&der_e_cur_tmp,&der_e_cur,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
		}
		for (int i = 0; i < nlocal; i++) {
		for (int j = 0; j < 3; j++) sp_copy[i][j] = sp[i][j];
		}
		for (int i = 0; i < nlocal; i++)
		for (int j = 0; j < 3; j++)
		sp_copy[i][j] = sp[i][j];

		eprevious = ecurrent;
		der_e_pr = der_e_cur;
		calc_and_make_step(0.0, 1.0, 0);
		@@ -253,7 +253,6 @@ int MinSpinOSO_LBFGS::iterate(int maxiter)
		calc_search_direction();
		advance_spins();
		}
		neval++;
		eprevious = ecurrent;
		ecurrent = energy_force(0);
		neval++;
		@@ -282,7 +281,7 @@ int MinSpinOSO_LBFGS::iterate(int maxiter)
		// sync across replicas if running multi-replica minimization

		if (update->ftol > 0.0) {
		fmdotfm = fmnorm2();
		fmdotfm = max_torque();
		if (update->multireplica == 0) {
		if (fmdotfm < update->ftol*update->ftol) return FTOL;
		} else {
		@@ -314,7 +313,6 @@ void MinSpinOSO_LBFGS::calc_gradient()
		int nlocal = atom->nlocal;
		double **sp = atom->sp;
		double **fm = atom->fm;
		double tdampx, tdampy, tdampz;

		// loop on all spins on proc.

		@@ -542,21 +540,39 @@ void MinSpinOSO_LBFGS::advance_spins()
		}

		/* ----------------------------------------------------------------------
		compute and return \|\|mag. torque\|\|_2^2 / N
		compute and return max_i\|\|mag. torque_i\|\|_2
		------------------------------------------------------------------------- */

		double MinSpinOSO_LBFGS::fmnorm2() {
		double norm2, norm2_global;
		double MinSpinOSO_LBFGS::max_torque()
		{
		double fmsq,fmaxsqone,fmaxsqloc,fmaxsqall;
		int nlocal = atom->nlocal;
		int ntotal = 0;

		norm2 = 0.0;
		for (int i = 0; i < 3 * nlocal; i++) norm2 += g_cur[i] * g_cur[i];
		MPI_Allreduce(&norm2, &norm2_global, 1, MPI_DOUBLE, MPI_SUM, world);
		MPI_Allreduce(&nlocal, &ntotal, 1, MPI_INT, MPI_SUM, world);
		double ans = norm2_global / (double) ntotal;
		MPI_Bcast(&ans, 1, MPI_DOUBLE, 0, world);
		return ans;
		// finding max fm on this proc.

		fmsq = fmaxsqone = fmaxsqloc = fmaxsqall = 0.0;
		for (int i = 0; i < nlocal; i++) {
		fmsq = 0.0;
		for (int j = 0; j < 3; j++)
		fmsq += g_cur[3 * i + j] * g_cur[3 * i + j];
		fmaxsqone = MAX(fmaxsqone,fmsq);
		}

		// finding max fm on this replica

		fmaxsqloc = fmaxsqone;
		MPI_Allreduce(&fmaxsqone,&fmaxsqloc,1,MPI_DOUBLE,MPI_MAX,world);

		// finding max fm over all replicas, if necessary
		// this communicator would be invalid for multiprocess replicas

		fmaxsqall = fmaxsqloc;
		if (update->multireplica == 1) {
		fmaxsqall = fmaxsqloc;
		MPI_Allreduce(&fmaxsqloc,&fmaxsqall,1,MPI_DOUBLE,MPI_MAX,universe->uworld);
		}

		return sqrt(fmaxsqall);
		}

		/* ----------------------------------------------------------------------

src/SPIN/min_spin_oso_lbfgs.h

+1 −1

Original line number	Diff line number	Diff line
		@@ -45,7 +45,6 @@ class MinSpinOSO_LBFGS: public Min {
		int nlocal_max; // max value of nlocal (for size of lists)

		void advance_spins();
		double fmnorm2();
		void calc_gradient();
		void calc_search_direction();
		double maximum_rotation(double *);
		@@ -54,6 +53,7 @@ class MinSpinOSO_LBFGS: public Min {
		int calc_and_make_step(double, double, int);
		int awc(double, double, double, double);
		void make_step(double, double *);
		double max_torque();
		double der_e_cur; // current derivative along search dir.
		double der_e_pr; // previous derivative along search dir.
		int use_line_search; // use line search or not.

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