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Remove option relaxbox from adaptglok: wrong behavior with non-P boundaries. Code cleanup.

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jguenole
2019-05-29 10:37:53 +02:00
parent 58d99f5e1f
commit c2e4009106
7 changed files with 13 additions and 237 deletions
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42
src/min.cpp
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@ -66,11 +66,6 @@ Min::Min(LAMMPS *lmp) : Pointers(lmp)
halfstepback_flag = 1;
delaystep_start_flag = 1;
max_vdotf_negatif = 2000;
relaxbox_mod = 1000000;
relaxbox_rate = 0.33;
relaxbox_flag = 0;
ptol = 0.1;
p_flag[0] = p_flag[1] = p_flag[2] = 0;
elist_global = elist_atom = NULL;
vlist_global = vlist_atom = NULL;
@ -724,43 +719,6 @@ void Min::modify_params(int narg, char **arg)
else if (strcmp(arg[iarg+1],"leapfrog") == 0) integrator = 2;
else if (strcmp(arg[iarg+1],"eulerexplicit") == 0) integrator = 3;
else error->all(FLERR,"Illegal min_modify command");
iarg += 2;
} else if (strcmp(arg[iarg],"relaxbox") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal min_modify command");
if (strcmp(arg[iarg+1],"no") == 0) {
relaxbox_flag = 0;
} else if (strcmp(arg[iarg+1],"iso") == 0) {
relaxbox_flag = 1;
p_flag[0] = p_flag[1] = p_flag[2] = 1;
if (dimension == 2) p_flag[2] = 0;
} else if (strcmp(arg[iarg+1],"aniso") == 0) {
relaxbox_flag = 2;
p_flag[0] = p_flag[1] = p_flag[2] = 1;
if (dimension == 2) p_flag[2] = 0;
} else if (strcmp(arg[iarg+1],"x") == 0) {
relaxbox_flag = 2;
p_flag[0] = 1;
} else if (strcmp(arg[iarg+1],"y") == 0) {
relaxbox_flag = 2;
p_flag[1] = 1;
} else if (strcmp(arg[iarg+1],"z") == 0) {
relaxbox_flag = 2;
p_flag[2] = 1;
if (dimension == 2)
error->all(FLERR,"Invalid min_modify command for a 2d simulation");
} else error->all(FLERR,"Illegal min_modify command");
iarg += 2;
} else if (strcmp(arg[iarg],"relaxbox_mod") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal min_modify command");
relaxbox_mod = force->numeric(FLERR,arg[iarg+1]);
iarg += 2;
} else if (strcmp(arg[iarg],"relaxbox_rate") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal min_modify command");
relaxbox_rate = force->numeric(FLERR,arg[iarg+1]);
iarg += 2;
} else if (strcmp(arg[iarg],"ptol") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal min_modify command");
ptol = force->numeric(FLERR,arg[iarg+1]);
iarg += 2;
} else if (strcmp(arg[iarg],"line") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal min_modify command");