flag to control the initial delay for dtshrink (a296c43d) · Commits · 郑智淋 / lammps

src/min.cpp

+7 −0

Changes for src/min.cpp: 7 added lines, 0 removed lines.
Original line number	Diff line number	Diff line
		@@ -64,6 +64,7 @@ Min::Min(LAMMPS *lmp) : Pointers(lmp)
		tmin = 0.02;
		integrator = 0;
		halfstepback_flag = 1;
		delaystep_start_flag = 1;
		relaxbox_mod = 1000000;
		relaxbox_rate = 0.33;
		relaxbox_flag = 0;
		@@ -692,6 +693,12 @@ 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],"initialdelay") == 0) {
		if (iarg+2 > narg) error->all(FLERR,"Illegal min_modify command");
		if (strcmp(arg[iarg+1],"yes") == 0) delaystep_start_flag = 1;
		else if (strcmp(arg[iarg+1],"no") == 0) delaystep_start_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;

+1 −0

Changes for src/min.h: 1 added line, 0 removed lines.
Original line number	Diff line number	Diff line
		@@ -65,6 +65,7 @@ class Min : protected Pointers {
		double tmax,tmin; // timestep multiplicators max, min
		int integrator; // Newton integration: euler, leapfrog, verlet...
		int halfstepback_flag; // half step backward when v.f <= 0.0
		int delaystep_start_flag; // delay the initial dt_shrink
		double relaxbox_mod; // Bulk modulus used for box relax
		double relaxbox_rate; // for box relaxation to 0 pressure
		int relaxbox_flag; // 1: box relaxation iso; 2: aniso

+4 −1

Changes for src/min_adaptglok.cpp: 4 added lines, 1 removed line.
Original line number	Diff line number	Diff line
		@@ -315,7 +315,10 @@ int MinAdaptGlok::iterate(int maxiter)

		} else {
		last_negative = ntimestep;
		if (ntimestep - ntimestep_start > delaystep) {
		int delayflag = 1;
		if (ntimestep - ntimestep_start < delaystep && delaystep_start_flag)
		delayflag = 0;
		if (delayflag) {
		alpha = alpha0;
		if (dt*dtshrink >= dtmin) {
		dt *= dtshrink;