Merge remote-tracking branch 'origin/OSO' into OSO (fcf5e8c5) · Commits · 郑智淋 / lammps

src/SPIN/min_spin_oso_cg.cpp

+4 −4

Changes for src/SPIN/min_spin_oso_cg.cpp: 4 added lines, 4 removed lines.
Original line number	Diff line number	Diff line
		@@ -154,8 +154,6 @@ void MinSpinOSO_CG::reset_vectors()
		minimization via damped spin dynamics
		------------------------------------------------------------------------- */

		// g_old g_cur p_s

		int MinSpinOSO_CG::iterate(int maxiter)
		{
		int nlocal = atom->nlocal;
		@@ -163,6 +161,8 @@ int MinSpinOSO_CG::iterate(int maxiter)
		double fmdotfm;
		int flag, flagall;

		// grow tables if nlocal increased

		if (nlocal_max < nlocal) {
		local_iter = 0;
		nlocal_max = nlocal;
		@@ -355,8 +355,8 @@ void MinSpinOSO_CG::calc_search_direction()
		MPI_Allreduce(&g2old,&g2old_global,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
		}

		if (fabs(g2_global) < 1.0e-40) beta = 0.0;
		else beta = g2_global / g2old_global;
		//if (fabs(g2_global) < 1.0e-40) beta = 0.0;
		//else beta = g2_global / g2old_global;
		// calculate conjugate direction

		for (int i = 0; i < 3 * nlocal; i++) {

+18 −0

Changes for src/SPIN/min_spin_oso_lbfgs.cpp: 18 added lines, 0 removed lines.
Original line number	Diff line number	Diff line
		@@ -39,6 +39,8 @@
		#include "math_special.h"
		#include "math_const.h"

		#include "universe.h"

		using namespace LAMMPS_NS;
		using namespace MathConst;

		@@ -66,6 +68,13 @@ MinSpinOSO_LBFGS::MinSpinOSO_LBFGS(LAMMPS *lmp) :
		{
		if (lmp->citeme) lmp->citeme->add(cite_minstyle_spin_oso_lbfgs);
		nlocal_max = 0;

		// nreplica = number of partitions
		// ireplica = which world I am in universe

		nreplica = universe->nworlds;
		ireplica = universe->iworld;

		}

		/* ---------------------------------------------------------------------- */
		@@ -198,7 +207,16 @@ int MinSpinOSO_LBFGS::iterate(int maxiter)

		calc_gradient(dts);
		calc_search_direction(iter);

		// to be checked
		// if gneb calc., nreplica > 0
		// then advance spins only if intermediate replica
		// otherwise (simple minimization), advance spins

		if (nreplica > 0) {
		if(ireplica != 0 && ireplica != nreplica-1)
		advance_spins();
		} else advance_spins();

		eprevious = ecurrent;
		ecurrent = energy_force(0);

+5 −0

Changes for src/SPIN/min_spin_oso_lbfgs.h: 5 added lines, 0 removed lines.
Original line number	Diff line number	Diff line
		@@ -41,6 +41,11 @@ public:
		void calc_search_direction(int);

		private:


		// test
		int ireplica,nreplica;

		// global and spin timesteps

		int nlocal_max; // max value of nlocal (for size of lists)

+2 −0

Changes for src/SPIN/neb_spin.cpp: 2 added lines, 0 removed lines.
Original line number	Diff line number	Diff line
		@@ -252,6 +252,8 @@ void NEBSpin::run()
		timer->init();
		timer->barrier_start();

		// if(ireplica != 0 && ireplica != nreplica -1)

		while (update->minimize->niter < n1steps) {
		update->minimize->run(nevery);
		print_status();