libliggghts-dev 3.0.3+repack-2 / usr / include / liggghts / min.h

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/* ----------------------------------------------------------------------
   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
   http://lammps.sandia.gov, Sandia National Laboratories
   Steve Plimpton, sjplimp@sandia.gov

   Copyright (2003) Sandia Corporation.  Under the terms of Contract
   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
   certain rights in this software.  This software is distributed under
   the GNU General Public License.

   See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */

#ifndef LMP_MIN_H
#define LMP_MIN_H

#include "pointers.h"

namespace LAMMPS_NS {

class Min : protected Pointers {
 public:
  double einitial,efinal,eprevious;
  double fnorm2_init,fnorminf_init,fnorm2_final,fnorminf_final;
  double alpha_final;
  int niter,neval;
  int stop_condition;
  char *stopstr;
  int searchflag;     // 0 if damped dynamics, 1 if sub-cycles on local search

  Min(class LAMMPS *);
  virtual ~Min();
  virtual void init();
  void setup();
  void setup_minimal(int);
  void run(int);
  void cleanup();
  int request(class Pair *, int, double);
  virtual bigint memory_usage() {return 0;}
  void modify_params(int, char **);
  double fnorm_sqr();
  double fnorm_inf();

  virtual void init_style() {}
  virtual void setup_style() = 0;
  virtual void reset_vectors() = 0;
  virtual int iterate(int) = 0;

 protected:
  int eflag,vflag;            // flags for energy/virial computation
  int virial_style;           // compute virial explicitly or implicitly
  int external_force_clear;   // clear forces locally or externally

  double dmax;                // max dist to move any atom in one step
  int linestyle;              // 0 = backtrack, 1 = quadratic, 2 = forcezero

  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
  class Compute **elist_atom;
  class Compute **vlist_global;
  class Compute **vlist_atom;

  int triclinic;              // 0 if domain is orthog, 1 if triclinic
  int pairflag;
  int torqueflag,erforceflag;
  int e_flag,rho_flag;

  int pair_compute_flag;            // 0 if pair->compute is skipped
  int kspace_compute_flag;          // 0 if kspace->compute is skipped

  int narray;                       // # of arrays stored by fix_minimize
  class FixMinimize *fix_minimize;  // fix that stores auxiliary data

  class Compute *pe_compute;        // compute for potential energy
  double ecurrent;                  // current potential energy

  bigint ndoftotal;           // total dof for entire problem

  int nvec;                   // local atomic dof = length of xvec
  double *xvec;               // variables for atomic dof, as 1d vector
  double *fvec;               // force vector for atomic dof, as 1d vector

  int nextra_global;          // # of extra global dof due to fixes
  double *fextra;             // force vector for extra global dof
                              // xextra is stored by fix

  int nextra_atom;            // # of extra per-atom variables
  double **xextra_atom;       // ptr to the variable
  double **fextra_atom;       // ptr to the force on the variable
  int *extra_peratom;         // # of values in variable, e.g. 3 in x
  int *extra_nlen;            // total local length of variable, e.g 3*nlocal
  double *extra_max;          // max allowed change per iter for atom's var
  class Pair **requestor;     // Pair that stores/manipulates the variable

  int neigh_every,neigh_delay,neigh_dist_check;  // neighboring params

  double energy_force(int);
  void force_clear();

  double compute_force_norm_sqr();
  double compute_force_norm_inf();

  void ev_setup();
  void ev_set(bigint);

  char *stopstrings(int);
};

}

#endif

/* ERROR/WARNING messages:

W: Resetting reneighboring criteria during minimization

Minimization requires that neigh_modify settings be delay = 0, every =
1, check = yes.  Since these settings were not in place, LAMMPS
changed them and will restore them to their original values after the
minimization.

E: Minimization could not find thermo_pe compute

This compute is created by the thermo command.  It must have been
explicitly deleted by a uncompute command.

E: Cannot use a damped dynamics min style with fix box/relax

This is a current restriction in LAMMPS.  Use another minimizer
style.

E: Cannot use a damped dynamics min style with per-atom DOF

This is a current restriction in LAMMPS.  Use another minimizer
style.

E: Illegal ... command

Self-explanatory.  Check the input script syntax and compare to the
documentation for the command.  You can use -echo screen as a
command-line option when running LAMMPS to see the offending line.

*/

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