lammps-sys 0.6.0

Generates bindings to LAMMPS' C interface (with optional builds from source)
Documentation 
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/* -*- c++ -*- ----------------------------------------------------------
   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.
------------------------------------------------------------------------- */

#ifdef FIX_CLASS

FixStyle(nve/spin,FixNVESpin)

#else

#ifndef LMP_FIX_NVE_SPIN_H
#define LMP_FIX_NVE_SPIN_H

#include "fix.h"

namespace LAMMPS_NS {

class FixNVESpin : public Fix {
friend class PairSpin;
 public:
  FixNVESpin(class LAMMPS *, int, char **);
  virtual ~FixNVESpin();
  int setmask();
  void init();
  virtual void initial_integrate(int);
  virtual void final_integrate();

  void ComputeInteractionsSpin(int);	// compute and advance single spin functions
  void AdvanceSingleSpin(int);

  void sectoring();			// sectoring operation functions
  int coords2sector(double *);

  void setup_pre_neighbor();
  void pre_neighbor();

  int lattice_flag; 			// lattice_flag = 0 if spins only
  					// lattice_flag = 1 if spin-lattice calc.

 protected:
  int sector_flag;			// sector_flag = 0  if serial algorithm
  					// sector_flag = 1  if parallel algorithm

  double dtv, dtf, dts;			// velocity, force, and spin timesteps

  int nlocal_max;			// max value of nlocal (for lists size)

  int pair_spin_flag;			// magnetic pair flags
  int long_spin_flag;			// magnetic long-range flag
  int precession_spin_flag;		// magnetic precession flags
  int maglangevin_flag;			// magnetic langevin flags
  int tdamp_flag, temp_flag;
  int setforce_spin_flag;

  // pointers to magnetic fixes

  class FixPrecessionSpin *lockprecessionspin;
  class FixLangevinSpin *locklangevinspin;
  class FixSetForceSpin *locksetforcespin;

  // pointers to magnetic pair styles

  int npairs, npairspin;		// # of pairs, and # of spin pairs
  class Pair *pair;
  class PairSpin **spin_pairs;		// vector of spin pairs

  // sectoring variables

  int nsectors;
  double *rsec;

  // stacking variables for sectoring algorithm

  int *stack_head;			// index of first atom in backward_stacks
  int *stack_foot;			// index of first atom in forward_stacks
  int *backward_stacks;			// index of next atom in backward stack
  int *forward_stacks;			// index of next atom in forward stack

};

}

#endif
#endif

/* ERROR/WARNING messages:

E: Illegal fix NVE/spin 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.

E: Pair spin requires atom attribute spin

An atom/spin style with this attribute is needed.

E: Illegal sectoring operation

The number of processes does not match the size of the system.
See the documentation of the sectoring method.

*/