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lammps/src/KSPACE/ewald.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.
------------------------------------------------------------------------- */
#ifdef KSPACE_CLASS
KSpaceStyle(ewald,Ewald)
#else
#ifndef LMP_EWALD_H
#define LMP_EWALD_H
#include "kspace.h"
namespace LAMMPS_NS {
class Ewald : public KSpace {
public:
Ewald(class LAMMPS *, int, char **);
virtual ~Ewald();
void init();
void setup();
virtual void compute(int, int);
double memory_usage();
void compute_group_group(int, int, int);
protected:
int kxmax,kymax,kzmax;
int kcount,kmax,kmax3d,kmax_created;
double gsqmx,qsum,qsqsum,q2,volume;
int nmax;
double unitk[3];
int *kxvecs,*kyvecs,*kzvecs;
double *ug;
double **eg,**vg;
double **ek;
double *sfacrl,*sfacim,*sfacrl_all,*sfacim_all;
double ***cs,***sn;
// group-group interactions
int group_allocate_flag;
double *sfacrl_A,*sfacim_A,*sfacrl_A_all,*sfacim_A_all;
double *sfacrl_B,*sfacim_B,*sfacrl_B_all,*sfacim_B_all;
double rms(int, double, bigint, double);
virtual void eik_dot_r();
void coeffs();
virtual void allocate();
void deallocate();
void slabcorr();
// group-group interactions
void allocate_groups();
void deallocate_groups();
};
}
#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 Ewald with triclinic box
This feature is not yet supported.
E: Cannot use Ewald with 2d simulation
The kspace style ewald cannot be used in 2d simulations. You can use
2d Ewald in a 3d simulation; see the kspace_modify command.
E: Kspace style requires atom attribute q
The atom style defined does not have these attributes.
E: Cannot use nonperiodic boundaries with Ewald
For kspace style ewald, 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 Ewald
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 a long-range
Coulombic component be selected.
E: Cannot use kspace solver on system with no charge
No atoms in system have a non-zero charge.
W: System is not charge neutral, net charge = %g
The total charge on all atoms on the system is not 0.0, which
is not valid for Ewald or PPPM.
E: KSpace accuracy must be > 0
The kspace accuracy designated in the input must be greater than zero.
E: Cannot (yet) use Kspace slab correction with compute group/group
This option is not yet supported.
*/
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