Commit fe940abe authored by Julien Guénolé's avatar Julien Guénolé
Browse files

update

parent 885c0bbd

src/min.cpp

+52 −0
Changes for src/min.cpp: 52 added lines, 0 removed lines.
Original line number Diff line number Diff line
@@ -55,6 +55,14 @@ Min::Min(LAMMPS *lmp) : Pointers(lmp) 
  searchflag = 0;

  linestyle = 1;



  DELAYSTEP = 20;

  DT_GROW = 1.1;

  DT_SHRINK = 0.5;

  ALPHA0 = 0.25;

  ALPHA_SHRINK = 0.99;

  TMAX = 2.0;

  TMIN = 0.02;



  elist_global = elist_atom = NULL;

  vlist_global = vlist_atom = NULL;
@@ -643,6 +651,50 @@ void Min::modify_params(int narg, char **arg) 
      if (iarg+2 > narg) error->all(FLERR,"Illegal min_modify command");

      dmax = force->numeric(FLERR,arg[iarg+1]);

      iarg += 2;

    /* Wolfram

       Hack: define some new parameters

       DELAYSTEP 5

       DT_GROW 1.1

       DT_SHRINK 0.5

       ALPHA0 0.1

       ALPHA_SHRINK 0.99

       TMAX 10.0

    */

    } else if (strcmp(arg[iarg],"fire_delaystep") == 0) {

      if (iarg+2 > narg) error->all(FLERR,"Illegal min_modify command");

      DELAYSTEP = force->numeric(FLERR,arg[iarg+1]);

      if (comm->me == 0 && screen)     fprintf(screen,"DELAYSTEP: %d \n", DELAYSTEP);

      iarg += 2;

    } else if (strcmp(arg[iarg],"fire_dt_grow") == 0) {

      if (iarg+2 > narg) error->all(FLERR,"Illegal min_modify command");

      DT_GROW = force->numeric(FLERR,arg[iarg+1]);

      if (comm->me == 0 && screen)          fprintf(screen,"DT_GROW:   %.8f \n", DT_GROW);

      iarg += 2;

    } else if (strcmp(arg[iarg],"fire_dt_shrink") == 0) {

      if (iarg+2 > narg) error->all(FLERR,"Illegal min_modify command");

      DT_SHRINK = force->numeric(FLERR,arg[iarg+1]);

      if (comm->me == 0 && screen)          fprintf(screen,"DT_SHRINK: %.8f \n", DT_SHRINK);

      iarg += 2;

    } else if (strcmp(arg[iarg],"fire_alpha0") == 0) {

      if (iarg+2 > narg) error->all(FLERR,"Illegal min_modify command");

      ALPHA0 = force->numeric(FLERR,arg[iarg+1]);

      if (comm->me == 0 && screen)          fprintf(screen,"ALPHA0:    %.8f \n", ALPHA0);

      iarg += 2;

    } else if (strcmp(arg[iarg],"fire_alpha_shrink") == 0) {

      if (iarg+2 > narg) error->all(FLERR,"Illegal min_modify command");

      ALPHA_SHRINK = force->numeric(FLERR,arg[iarg+1]);

      if (comm->me == 0 && screen)          fprintf(screen,"ALPHA_SHRINK: %.8f \n", ALPHA_SHRINK);

      iarg += 2;

    } else if (strcmp(arg[iarg],"fire_tmax") == 0) {

      if (iarg+2 > narg) error->all(FLERR,"Illegal min_modify command");

      TMAX = force->numeric(FLERR,arg[iarg+1]);

      if (comm->me == 0 && screen)          fprintf(screen,"TMAX: %.8f \n", TMAX);

      iarg += 2;

    } else if (strcmp(arg[iarg],"fire_tmin") == 0) {

      if (iarg+2 > narg) error->all(FLERR,"Illegal min_modify command");

      TMAX = force->numeric(FLERR,arg[iarg+1]);

      if (comm->me == 0 && screen)          fprintf(screen,"TMIN: %.8f \n", TMAX);

      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;

src/min.h

+6 −0
Changes for src/min.h: 6 added lines, 0 removed lines.
Original line number Diff line number Diff line
@@ -58,6 +58,12 @@ class Min : protected Pointers { 
  double dmax;                // max dist to move any atom in one step

  int linestyle;              // 0 = backtrack, 1 = quadratic, 2 = forcezero



/* Wolframs include of FIRE parameters */

  int DELAYSTEP;               // FIRE parameters

  double DT_GROW,DT_SHRINK;

  double ALPHA0,ALPHA_SHRINK;

  double TMAX,TMIN;



  int nelist_global,nelist_atom;    // # of PE,virial computes to check

  int nvlist_global,nvlist_atom;

  class Compute **elist_global;     // lists of PE,virial Computes

src/min_adaptglok.cpp

+3 −1
Changes for src/min_adaptglok.cpp: 3 added lines, 1 removed line.
Original line number Diff line number Diff line
@@ -27,6 +27,7 @@ using namespace LAMMPS_NS; 


#define EPS_ENERGY 1.0e-8



/* Default values defined in min.cpp > Min::Min(LAMMPS *lmp) : Pointers(lmp)

#define DELAYSTEP 20

#define DT_GROW 1.1

#define DT_SHRINK 0.5
@@ -34,6 +35,7 @@ using namespace LAMMPS_NS; 
#define ALPHA_SHRINK 0.99

#define TMAX 2.0

#define TMIN 0.02           // as harcoded in IMD: 1/50

*/





/* ---------------------------------------------------------------------- */
@@ -242,7 +244,7 @@ int MinAdaptGlok::iterate(int maxiter) 
          v[i][1] += dtfm * f[i][1];

          v[i][2] += dtfm * f[i][2];

          if (vdotfall > 0.0) {

            // we perform the mixing AFTER the timeintegration

            // we perform the mixing AFTER the velocity has been calculated

            v[i][0] = scale1*v[i][0] + scale2*f[i][0];

            v[i][1] = scale1*v[i][1] + scale2*f[i][1];

            v[i][2] = scale1*v[i][2] + scale2*f[i][2];

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