Loading src/min.cpp +21 −0 Changes for src/min.cpp: 21 added lines, 0 removed lines. Original line number Diff line number Diff line Loading @@ -64,6 +64,8 @@ Min::Min(LAMMPS *lmp) : Pointers(lmp) tmin = 0.02; integrator = 0; halfstepback_flag = 1; relaxbox_flag = 0; ptol = 1e-5; elist_global = elist_atom = NULL; vlist_global = vlist_atom = NULL; Loading Loading @@ -695,6 +697,25 @@ void Min::modify_params(int narg, char **arg) 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; else if (strcmp(arg[iarg+1],"axial") == 0) relaxbox_flag = 2; else error->all(FLERR,"Illegal min_modify command"); iarg += 2; } else if (strcmp(arg[iarg],"relaxbox_modulus") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal min_modify command"); relaxbox_modulus = 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"); if (strcmp(arg[iarg+1],"backtrack") == 0) linestyle = 0; Loading src/min.h +5 −1 Changes for src/min.h: 5 added lines, 1 removed line. Original line number Diff line number Diff line Loading @@ -58,13 +58,17 @@ class Min : protected Pointers { double dmax; // max dist to move any atom in one step int linestyle; // 0 = backtrack, 1 = quadratic, 2 = forcezero // only for min_adaptglok // only for minimize style adaptglok int delaystep; // minium steps of dynamics double dtgrow,dtshrink; // timestep increase, decrease double alpha0,alphashrink; // mixing velocities+forces coefficient double tmax,tmin; // timestep multiplicators max, min int integrator; // Newton integration: euler, leapfrog, verlet... int halfstepback_flag; // half step backward when v.f <= 0.0 double relaxbox_modulus; // Bulk modulus used for box relax double relaxbox_rate; // for box relaxation to 0 pressure int relaxbox_flag; // 1: box relaxation iso; 2: axial double ptol; // pressure threshold for boxrelax int nelist_global,nelist_atom; // # of PE,virial computes to check int nvlist_global,nvlist_atom; Loading src/min_adaptglok.h +3 −0 Changes for src/min_adaptglok.h: 3 added lines, 0 removed lines. Original line number Diff line number Diff line Loading @@ -37,6 +37,9 @@ class MinAdaptGlok : public Min { double dt,dtmax,dtmin,dtinit; double alpha; bigint last_negative,ntimestep_start; int pflag; class Compute *temperature,*pressure; double boxlo[3],h_inv[6]; }; } Loading Loading
src/min.cpp +21 −0 Changes for src/min.cpp: 21 added lines, 0 removed lines. Original line number Diff line number Diff line Loading @@ -64,6 +64,8 @@ Min::Min(LAMMPS *lmp) : Pointers(lmp) tmin = 0.02; integrator = 0; halfstepback_flag = 1; relaxbox_flag = 0; ptol = 1e-5; elist_global = elist_atom = NULL; vlist_global = vlist_atom = NULL; Loading Loading @@ -695,6 +697,25 @@ void Min::modify_params(int narg, char **arg) 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; else if (strcmp(arg[iarg+1],"axial") == 0) relaxbox_flag = 2; else error->all(FLERR,"Illegal min_modify command"); iarg += 2; } else if (strcmp(arg[iarg],"relaxbox_modulus") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal min_modify command"); relaxbox_modulus = 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"); if (strcmp(arg[iarg+1],"backtrack") == 0) linestyle = 0; Loading
src/min.h +5 −1 Changes for src/min.h: 5 added lines, 1 removed line. Original line number Diff line number Diff line Loading @@ -58,13 +58,17 @@ class Min : protected Pointers { double dmax; // max dist to move any atom in one step int linestyle; // 0 = backtrack, 1 = quadratic, 2 = forcezero // only for min_adaptglok // only for minimize style adaptglok int delaystep; // minium steps of dynamics double dtgrow,dtshrink; // timestep increase, decrease double alpha0,alphashrink; // mixing velocities+forces coefficient double tmax,tmin; // timestep multiplicators max, min int integrator; // Newton integration: euler, leapfrog, verlet... int halfstepback_flag; // half step backward when v.f <= 0.0 double relaxbox_modulus; // Bulk modulus used for box relax double relaxbox_rate; // for box relaxation to 0 pressure int relaxbox_flag; // 1: box relaxation iso; 2: axial double ptol; // pressure threshold for boxrelax int nelist_global,nelist_atom; // # of PE,virial computes to check int nvlist_global,nvlist_atom; Loading
src/min_adaptglok.h +3 −0 Changes for src/min_adaptglok.h: 3 added lines, 0 removed lines. Original line number Diff line number Diff line Loading @@ -37,6 +37,9 @@ class MinAdaptGlok : public Min { double dt,dtmax,dtmin,dtinit; double alpha; bigint last_negative,ntimestep_start; int pflag; class Compute *temperature,*pressure; double boxlo[3],h_inv[6]; }; } Loading
