ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

update default value for tmax

Browse Source
This commit is contained in:
jguenole
2018-09-14 18:13:24 +02:00
parent 3eb53cb1a4
commit 0bc4e8665e
2 changed files with 4 additions and 4 deletions
Download Patch File Download Diff File Expand all files Collapse all files

6
doc/src/min_modify.txt
View File

@ -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.

2
src/min.cpp
View File

@ -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;