Remove un-necessary option adaptstep in adaptglok. Adapted documentation. (8053375a) · Commits · 郑智淋 / lammps

doc/src/min_modify.txt

+1 −3

Changes for doc/src/min_modify.txt: 1 added line, 3 removed lines.
Original line number	Diff line number	Diff line
		@@ -28,7 +28,6 @@ keyword = {dmax} or {line} or {delaystep} or {dt_grow} or {dt_shrink}
		{tmin} value = {float} for adaptglok
		{integrator} value = {eulerimplicit} or {eulerexplicit} or {verlet}
		or {leapfrog} for adaptglok
		{adaptstep} arg = {yes} or {no} for adaptglok
		{halfstepback} value = {yes} or {no} for adaptglok :pre
		:ule

		@@ -83,8 +82,7 @@ to optimize the relaxation: {integrator}, {delaystep}, {dt_grow}, {dt_shrink},
		been chosen to be reliable in most cases, but one could be willing
		to adapt them for particular cases.
		In particular for debugging purpose, it is possible to switch off the
		variable timestep and the backstep when downhill, by using {adaptstep}
		and {halfstepback}.
		the backstep when downhill, by using and {halfstepback}.

		[Restrictions:] none

+0 −7

Changes for src/min.cpp: 0 added lines, 7 removed lines.
Original line number	Diff line number	Diff line
		@@ -64,7 +64,6 @@ Min::Min(LAMMPS *lmp) : Pointers(lmp)
		tmin = 0.02;
		integrator = 0;
		halfstepback_flag = 1;
		adaptstep_flag = 1;

		elist_global = elist_atom = NULL;
		vlist_global = vlist_atom = NULL;
		@@ -688,12 +687,6 @@ void Min::modify_params(int narg, char **arg)
		else if (strcmp(arg[iarg+1],"no") == 0) halfstepback_flag = 0;
		else error->all(FLERR,"Illegal min_modify command");
		iarg += 2;
		} else if (strcmp(arg[iarg],"adaptstep") == 0) {
		if (iarg+2 > narg) error->all(FLERR,"Illegal min_modify command");
		if (strcmp(arg[iarg+1],"yes") == 0) adaptstep_flag = 1;
		else if (strcmp(arg[iarg+1],"no") == 0) adaptstep_flag = 0;
		else error->all(FLERR,"Illegal min_modify command");
		iarg += 2;
		} else if (strcmp(arg[iarg],"integrator") == 0) {
		if (iarg+2 > narg) error->all(FLERR,"Illegal min_modify command");
		if (strcmp(arg[iarg+1],"eulerimplicit") == 0) integrator = 0;

+0 −1

Changes for src/min.h: 0 added lines, 1 removed line.
Original line number	Diff line number	Diff line
		@@ -64,7 +64,6 @@ class Min : protected Pointers {
		double tmax,tmin; // timestep max, min (adaptglok)
		int integrator; // choose the style of time integrator (adaptglok)
		int halfstepback_flag; // 1: half step backward when v.f <= 0.0 (adaptglok)
		int adaptstep_flag; // 1: variable timestep, 0: constant (adaptglok)

		int nelist_global,nelist_atom; // # of PE,virial computes to check
		int nvlist_global,nvlist_atom;

+2 −2

Changes for src/min_adaptglok.cpp: 2 added lines, 2 removed lines.
Original line number	Diff line number	Diff line
		@@ -184,7 +184,7 @@ int MinAdaptGlok::iterate(int maxiter)
		if (fdotfall <= 1e-20) scale2 = 0.0;
		else scale2 = alpha * sqrt(vdotvall/fdotfall);

		if (ntimestep - last_negative > delaystep && adaptstep_flag) {
		if (ntimestep - last_negative > delaystep) {
		dt = MIN(dt*dt_grow,dtmax);
		update->dt = dt;
		alpha *= alpha_shrink;
		@@ -201,7 +201,7 @@ int MinAdaptGlok::iterate(int maxiter)
		} else {
		last_negative = ntimestep;
		// Limit decrease of timestep
		if (ntimestep - ntimestep_fire > delaystep && adaptstep_flag) {
		if (ntimestep - ntimestep_fire > delaystep) {
		alpha = alpha0;
		if (dt > dtmin) {
		dt *= dt_shrink;