Renamed: adaptglok -> fire2 (4a669bb8) · Commits · 郑智淋 / lammps

doc/src/minimize.txt

+1 −1

Original line number	Diff line number	Diff line
		@@ -65,7 +65,7 @@ backtracking method is described in Nocedal and Wright's Numerical
		Optimization (Procedure 3.1 on p 41).

		The "minimization styles"_min_style.html {quickmin}, {fire} and
		{adaptglok} perform damped dynamics using an Euler integration step.
		{fire2} perform damped dynamics using an Euler integration step.
		Thus they require a "timestep"_timestep.html be defined.

		NOTE: The damped dynamic minimizers use whatever timestep you have

src/min_fire2.cpp

+8 −8

Original line number	Diff line number	Diff line
		@@ -12,7 +12,7 @@
		------------------------------------------------------------------------- */

		#include <cmath>
		#include "min_adaptglok.h"
		#include "min_fire2.h"
		#include "universe.h"
		#include "atom.h"
		#include "force.h"
		@@ -35,11 +35,11 @@ using namespace LAMMPS_NS;

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

		MinAdaptGlok::MinAdaptGlok(LAMMPS *lmp) : Min(lmp) {}
		MinFire2::MinFire2(LAMMPS *lmp) : Min(lmp) {}

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

		void MinAdaptGlok::init()
		void MinFire2::init()
		{
		Min::init();

		@@ -60,18 +60,18 @@ void MinAdaptGlok::init()

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

		void MinAdaptGlok::setup_style()
		void MinFire2::setup_style()
		{
		double **v = atom->v;
		int nlocal = atom->nlocal;

		// print the parameters used within adaptglok into the log
		// print the parameters used within fire2 into the log

		const char *s1[] = {"eulerimplicit","verlet","leapfrog","eulerexplicit"};
		const char *s2[] = {"no","yes"};

		if (comm->me == 0 && logfile) {
		fprintf(logfile," Parameters for adaptglok: \n"
		fprintf(logfile," Parameters for fire2: \n"
		" dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin "
		" integrator halfstepback relaxbox relaxbox_mod relaxbox_rate ptol \n"
		" %4g %9i %6g %8g %6g %11g %4g %4g %13s %12s \n",
		@@ -90,7 +90,7 @@ void MinAdaptGlok::setup_style()
		called after atoms have migrated
		------------------------------------------------------------------------- */

		void MinAdaptGlok::reset_vectors()
		void MinFire2::reset_vectors()
		{
		// atomic dof

		@@ -101,7 +101,7 @@ void MinAdaptGlok::reset_vectors()

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

		int MinAdaptGlok::iterate(int maxiter)
		int MinFire2::iterate(int maxiter)
		{
		bigint ntimestep;
		double vmax,vdotf,vdotfall,vdotv,vdotvall,fdotf,fdotfall;

src/min_fire2.h

+6 −6

Original line number	Diff line number	Diff line
		@@ -13,21 +13,21 @@

		#ifdef MINIMIZE_CLASS

		MinimizeStyle(adaptglok,MinAdaptGlok)
		MinimizeStyle(fire2,MinFire2)

		#else

		#ifndef LMP_MIN_ADAPTGLOK_H
		#define LMP_MIN_ADAPTGLOK_H
		#ifndef LMP_MIN_FIRE2_H
		#define LMP_MIN_FIRE2_H

		#include "min.h"

		namespace LAMMPS_NS {

		class MinAdaptGlok : public Min {
		class MinFire2 : public Min {
		public:
		MinAdaptGlok(class LAMMPS *);
		~MinAdaptGlok() {}
		MinFire2(class LAMMPS *);
		~MinFire2() {}
		void init();
		void setup_style();
		void reset_vectors();

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