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Remove un-necessary option adaptstep in adaptglok. Adapted documentation.

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This commit is contained in:
Julien Guénolé
2017-08-07 17:35:24 +02:00
parent bf85b04aaf
commit 8053375a72
4 changed files with 3 additions and 13 deletions
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4
doc/src/min_modify.txt
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@ -28,7 +28,6 @@ keyword = {dmax} or {line} or {delaystep} or {dt_grow} or {dt_shrink}
{tmin} value = {float} for adaptglok {tmin} value = {float} for adaptglok
{integrator} value = {eulerimplicit} or {eulerexplicit} or {verlet} {integrator} value = {eulerimplicit} or {eulerexplicit} or {verlet}
or {leapfrog} for adaptglok or {leapfrog} for adaptglok
{adaptstep} arg = {yes} or {no} for adaptglok
{halfstepback} value = {yes} or {no} for adaptglok :pre {halfstepback} value = {yes} or {no} for adaptglok :pre
:ule :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 been chosen to be reliable in most cases, but one could be willing
to adapt them for particular cases. to adapt them for particular cases.
In particular for debugging purpose, it is possible to switch off the In particular for debugging purpose, it is possible to switch off the
variable timestep and the backstep when downhill, by using {adaptstep} the backstep when downhill, by using and {halfstepback}.
and {halfstepback}.
[Restrictions:] none [Restrictions:] none

7
src/min.cpp
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@ -64,7 +64,6 @@ Min::Min(LAMMPS *lmp) : Pointers(lmp)
tmin = 0.02; tmin = 0.02;
integrator = 0; integrator = 0;
halfstepback_flag = 1; halfstepback_flag = 1;
adaptstep_flag = 1;
elist_global = elist_atom = NULL; elist_global = elist_atom = NULL;
vlist_global = vlist_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 if (strcmp(arg[iarg+1],"no") == 0) halfstepback_flag = 0;
else error->all(FLERR,"Illegal min_modify command"); else error->all(FLERR,"Illegal min_modify command");
iarg += 2; 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) { } else if (strcmp(arg[iarg],"integrator") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal min_modify command"); if (iarg+2 > narg) error->all(FLERR,"Illegal min_modify command");
if (strcmp(arg[iarg+1],"eulerimplicit") == 0) integrator = 0; if (strcmp(arg[iarg+1],"eulerimplicit") == 0) integrator = 0;

1
src/min.h
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@ -64,7 +64,6 @@ class Min : protected Pointers {
double tmax,tmin; // timestep max, min (adaptglok) double tmax,tmin; // timestep max, min (adaptglok)
int integrator; // choose the style of time integrator (adaptglok) int integrator; // choose the style of time integrator (adaptglok)
int halfstepback_flag; // 1: half step backward when v.f <= 0.0 (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 nelist_global,nelist_atom; // # of PE,virial computes to check
int nvlist_global,nvlist_atom; int nvlist_global,nvlist_atom;

4
src/min_adaptglok.cpp
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@ -184,7 +184,7 @@ int MinAdaptGlok::iterate(int maxiter)
if (fdotfall <= 1e-20) scale2 = 0.0; if (fdotfall <= 1e-20) scale2 = 0.0;
else scale2 = alpha * sqrt(vdotvall/fdotfall); else scale2 = alpha * sqrt(vdotvall/fdotfall);
if (ntimestep - last_negative > delaystep && adaptstep_flag) { if (ntimestep - last_negative > delaystep) {
dt = MIN(dt*dt_grow,dtmax); dt = MIN(dt*dt_grow,dtmax);
update->dt = dt; update->dt = dt;
alpha *= alpha_shrink; alpha *= alpha_shrink;
@ -201,7 +201,7 @@ int MinAdaptGlok::iterate(int maxiter)
} else { } else {
last_negative = ntimestep; last_negative = ntimestep;
// Limit decrease of timestep // Limit decrease of timestep
if (ntimestep - ntimestep_fire > delaystep && adaptstep_flag) { if (ntimestep - ntimestep_fire > delaystep) {
alpha = alpha0; alpha = alpha0;
if (dt > dtmin) { if (dt > dtmin) {
dt *= dt_shrink; dt *= dt_shrink;