diff --git a/doc/src/min_modify.txt b/doc/src/min_modify.txt index 83375cdf79..b564d7696b 100644 --- a/doc/src/min_modify.txt +++ b/doc/src/min_modify.txt @@ -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 diff --git a/src/min.cpp b/src/min.cpp index ae9b1804df..a650464eba 100644 --- a/src/min.cpp +++ b/src/min.cpp @@ -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; diff --git a/src/min.h b/src/min.h index 85f9753949..53db7afd83 100644 --- a/src/min.h +++ b/src/min.h @@ -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; diff --git a/src/min_adaptglok.cpp b/src/min_adaptglok.cpp index 0ef04ddfb4..199dee743c 100644 --- a/src/min_adaptglok.cpp +++ b/src/min_adaptglok.cpp @@ -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;