update default value for tmax (0bc4e866) · Commits · 郑智淋 / lammps

doc/src/min_modify.txt

+3 −3

Changes for doc/src/min_modify.txt: 3 added lines, 3 removed lines.
Original line number	Diff line number	Diff line
		@@ -106,8 +106,8 @@ semi-implicit Euler (= symplectic Euler), leapfrog, and velocity Verlet.
		The parameters {tmax} and {tmin} define the maximum and minimum timestep
		allowed during an adaptglok minimization. Those are not in time unit, but are
		multiplication factor applied to the "timestep"_timestep.html. Thus
		{tmax} = 2.0 in metal "units"_units.html means that the maximum value
		the timestep can reached during the relaxation is 2 ps (with the default
		{tmax} = 10.0 in metal "units"_units.html means that the maximum value
		the timestep can be reached during the relaxation is 10 fs (with the default
		"timestep"_timestep.html value).
		Note that even with the default parameters being chosen to be reliable in most
		cases, adjusting "timestep"_timestep.html, {tmax} and {tmin} should be consider
		@@ -143,7 +143,7 @@ down the box relaxation but improve the stability of the procedure.
		[Default:]

		The option defaults are dmax = 0.1, line = quadratic,
		integrator = eulerimplicit, tmax = 2.0, tmin = 0.02,
		integrator = eulerimplicit, tmax = 10.0, tmin = 0.02,
		delaystep = 20, dtgrow = 1.1, dtshrink = 0.5, alpha0 = 0.25, alphashrink = 0.99,
		relaxbox = no, relaxbox_mod = 1e6 and relaxbox_rate = 0.33, ptol = 0.1
		vdfmax = 2000, halfstepback = yes and initialdelay = yes.

+1 −1

Changes for src/min.cpp: 1 added line, 1 removed line.
Original line number	Diff line number	Diff line
		@@ -60,7 +60,7 @@ Min::Min(LAMMPS *lmp) : Pointers(lmp)
		dtshrink = 0.5;
		alpha0 = 0.25;
		alphashrink = 0.99;
		tmax = 2.0;
		tmax = 10.0;
		tmin = 0.02;
		integrator = 0;
		halfstepback_flag = 1;