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
|
/* -*- 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(press/berendsen,FixPressBerendsen)
#else
#ifndef LMP_FIX_PRESS_BERENDSEN_H
#define LMP_FIX_PRESS_BERENDSEN_H
#include "fix.h"
namespace LAMMPS_NS {
class FixPressBerendsen : public Fix {
public:
FixPressBerendsen(class LAMMPS *, int, char **);
~FixPressBerendsen();
int setmask();
void init();
void setup(int);
void end_of_step();
int modify_param(int, char **);
protected:
int dimension,which;
double bulkmodulus;
int pstyle,pcouple,allremap;
int p_flag[3]; // 1 if control P on this dim, 0 if not
double p_start[3],p_stop[3];
double p_period[3],p_target[3];
double p_current[3],dilation[3];
double factor[3];
int kspace_flag; // 1 if KSpace invoked, 0 if not
int nrigid; // number of rigid fixes
int *rfix; // indices of rigid fixes
char *id_temp,*id_press;
class Compute *temperature,*pressure;
int tflag,pflag;
void couple();
void remap();
};
}
#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: Invalid fix press/berendsen for a 2d simulation
The z component of pressure cannot be controlled for a 2d model.
E: Invalid fix press/berendsen pressure settings
Settings for coupled dimensions must be the same.
E: Cannot use fix press/berendsen on a non-periodic dimension
Self-explanatory.
E: Fix press/berendsen damping parameters must be > 0.0
Self-explanatory.
E: Cannot use fix press/berendsen with triclinic box
Self-explanatory.
E: Cannot use fix press/berendsen and fix deform on same component of stress tensor
These commands both change the box size/shape, so you cannot use both
together.
E: Temperature ID for fix press/berendsen does not exist
Self-explanatory.
E: Pressure ID for fix press/berendsen does not exist
The compute ID needed to compute pressure for the fix does not
exist.
E: Could not find fix_modify temperature ID
The compute ID for computing temperature does not exist.
E: Fix_modify temperature ID does not compute temperature
The compute ID assigned to the fix must compute temperature.
W: Temperature for NPT is not for group all
User-assigned temperature to NPT fix does not compute temperature for
all atoms. Since NPT computes a global pressure, the kinetic energy
contribution from the temperature is assumed to also be for all atoms.
Thus the pressure used by NPT could be inaccurate.
E: Could not find fix_modify pressure ID
The compute ID for computing pressure does not exist.
E: Fix_modify pressure ID does not compute pressure
The compute ID assigned to the fix must compute pressure.
*/
|
