/usr/include/liggghts/kspace.h is in libliggghts-dev 2.3.8-1build1.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
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 | /* -*- 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.
------------------------------------------------------------------------- */
#ifndef LMP_KSPACE_H
#define LMP_KSPACE_H
#include "pointers.h"
namespace LAMMPS_NS {
class KSpace : protected Pointers {
friend class ThrOMP;
friend class FixOMP;
public:
double energy; // accumulated energy
double virial[6]; // accumlated virial
double *eatom,**vatom; // accumulated per-atom energy/virial
double g_ewald;
int nx_pppm,ny_pppm,nz_pppm;
int compute_flag; // 0 if skip compute()
KSpace(class LAMMPS *, int, char **);
virtual ~KSpace();
void modify_params(int, char **);
void *extract(const char *);
void compute_dummy(int, int);
// general child-class methods
virtual void init() = 0;
virtual void setup() = 0;
virtual void compute(int, int) = 0;
virtual void timing(int, double &, double &) {}
virtual double memory_usage() {return 0.0;}
protected:
int gridflag,gewaldflag;
int order;
int slabflag;
int suffix_flag; // suffix compatibility flag
double scale;
double slab_volfactor;
double accuracy; // accuracy of KSpace solver (force units)
double accuracy_absolute; // user-specifed accuracy in force units
double accuracy_relative; // user-specified dimensionless accuracy
// accurary = acc_rel * two_charge_force
double two_charge_force; // force in user units of two point
// charges separated by 1 Angstrom
int evflag,evflag_atom;
int eflag_either,eflag_global,eflag_atom;
int vflag_either,vflag_global,vflag_atom;
int maxeatom,maxvatom;
void ev_setup(int, int);
};
}
#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: Bad kspace_modify slab parameter
Kspace_modify value for the slab/volume keyword must be >= 2.0.
W: Kspace_modify slab param < 2.0 may cause unphysical behavior
The kspace_modify slab parameter should be larger to insure periodic
grids padded with empty space do not overlap.
*/
|