lammps-sys 0.6.0

Generates bindings to LAMMPS' C interface (with optional builds from source)
Documentation 
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174

/* -*- 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 KSPACE_CLASS

KSpaceStyle(ewald/disp,EwaldDisp)

#else

#ifndef LMP_EWALD_DISP_H
#define LMP_EWALD_DISP_H

#include "kspace.h"
#include "math_complex.h"

namespace LAMMPS_NS {

#define EWALD_NORDER        6
#define EWALD_NFUNCS        4
#define EWALD_MAX_NSUMS     10
#define EWALD_NSUMS        {1, 1, 7, 1}

typedef struct cvector { complex x, y, z; } cvector;
typedef struct hvector { double x, y, z; } hvector;
typedef struct kvector { long x, y, z; } kvector;

class EwaldDisp : public KSpace {
 public:
  EwaldDisp(class LAMMPS *);
  ~EwaldDisp();
  void init();
  void setup();
  void settings(int, char **);
  void compute(int, int);
  double memory_usage() {return bytes;}

 private:
  double unit[6];
  int function[EWALD_NFUNCS], first_output;

  int nkvec, nkvec_max, nevec, nevec_max,
      nbox, nfunctions, nsums, sums;
  int peratom_allocate_flag;
  int nmax;
  double bytes;
  double gsqmx,q2,b2,M2;
  double *kenergy, energy_self[EWALD_NFUNCS];
  double *kvirial, virial_self[EWALD_NFUNCS];
  double **energy_self_peratom;
  double **virial_self_peratom;
  cvector *ekr_local;
  hvector *hvec;
  kvector *kvec;

  double mumurd2e, dielectric, *B, volume;
  struct Sum { double x, x2; } sum[EWALD_MAX_NSUMS];
  complex *cek_local, *cek_global;

  double rms(int, double, bigint, double, double, double);
  void reallocate();
  void allocate_peratom();
  void reallocate_atoms();
  void deallocate();
  void deallocate_peratom();
  void coefficients();
  void init_coeffs();
  void init_coeff_sums();
  void init_self();
  void init_self_peratom();
  void compute_ek();
  void compute_force();
  void compute_surface();
  void compute_energy();
  void compute_energy_peratom();
  void compute_virial();
  void compute_virial_dipole();
  void compute_virial_peratom();
  void compute_slabcorr();
  double NewtonSolve(double, double, bigint, double, double);
  double f(double, double, bigint, double, double);
  double derivf(double, double, bigint, double, double);
};

}

#endif
#endif

/* ERROR/WARNING messages:

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.

E: Cannot use EwaldDisp with 2d simulation

This is a current restriction of this command.

E: Cannot use non-periodic boundaries with EwaldDisp

For kspace style ewald/disp, all 3 dimensions must have periodic
boundaries unless you use the kspace_modify command to define a 2d
slab with a non-periodic z dimension.

E: Incorrect boundaries with slab EwaldDisp

Must have periodic x,y dimensions and non-periodic z dimension to use
2d slab option with Ewald.

E: KSpace style is incompatible with Pair style

Setting a kspace style requires that a pair style with matching
long-range Coulombic or dispersion components be used.

E: Unsupported mixing rule in kspace_style ewald/disp

Only geometric mixing is supported.

E: Unsupported order in kspace_style ewald/disp

Only 1/r^6 dispersion or dipole terms are supported.

E: Cannot (yet) use 'electron' units with dipoles

This feature is not yet supported.

E: Cannot use Ewald/disp solver on system with no charge, dipole, or LJ particles

No atoms in system have a non-zero charge or dipole, or are LJ
particles.  Change charges/dipoles or change options of the kspace
solver/pair style.

W: System is not charge neutral, net charge = %g

The total charge on all atoms on the system is not 0.0.
For some KSpace solvers this is only a warning.

E: KSpace accuracy must be > 0

UNDOCUMENTED

E: Must use 'kspace_modify gewald' for uncharged system

UNDOCUMENTED

W: Ewald/disp Newton solver failed, using old method to estimate g_ewald

Self-explanatory. Choosing a different cutoff value may help.

E: KSpace accuracy too low

Requested accuracy must be less than 1.0.

E: Epsilon or sigma reference not set by pair style in ewald/n

The pair style is not providing the needed epsilon or sigma values.

E: Cannot (yet) use kspace slab correction with long-range dipoles and non-neutral systems or per-atom energy

This feature is not yet supported.

*/