lammps/src/pair_hybrid.h

162 lines
4.5 KiB
C++

/* -*- 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 PAIR_CLASS
PairStyle(hybrid,PairHybrid)
#else
#ifndef LMP_PAIR_HYBRID_H
#define LMP_PAIR_HYBRID_H
#include "pair.h"
namespace LAMMPS_NS {
class PairHybrid : public Pair {
friend class FixGPU;
friend class FixIntel;
friend class FixOMP;
friend class Force;
friend class Respa;
friend class Info;
friend class PairDeprecated;
public:
PairHybrid(class LAMMPS *);
virtual ~PairHybrid();
virtual void compute(int, int);
void settings(int, char **);
virtual void coeff(int, char **);
void init_style();
double init_one(int, int);
void setup();
void write_restart(FILE *);
void read_restart(FILE *);
double single(int, int, int, int, double, double, double, double &);
void modify_params(int narg, char **arg);
double memory_usage();
void compute_inner();
void compute_middle();
void compute_outer(int, int);
void *extract(const char *, int &);
void reset_dt();
int check_ijtype(int, int, char *);
virtual void add_tally_callback(class Compute *);
virtual void del_tally_callback(class Compute *);
protected:
int nstyles; // # of sub-styles
Pair **styles; // list of Pair style classes
char **keywords; // style name of each Pair style
int *multiple; // 0 if style used once, else Mth instance
int outerflag; // toggle compute() when invoked by outer()
int respaflag; // 1 if different substyles are assigned to
// different r-RESPA levels
int **nmap; // # of sub-styles itype,jtype points to
int ***map; // list of sub-styles itype,jtype points to
double **special_lj; // list of per style LJ exclusion factors
double **special_coul; // list of per style Coulomb exclusion factors
int *compute_tally; // list of on/off flags for tally computes
void allocate();
void flags();
virtual void init_svector();
virtual void copy_svector(int,int);
void modify_special(int, int, char**);
double *save_special();
void set_special(int);
void restore_special(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: Pair style hybrid cannot have hybrid as an argument
Self-explanatory.
E: Pair style hybrid cannot have none as an argument
Self-explanatory.
E: Incorrect args for pair coefficients
Self-explanatory. Check the input script or data file.
E: Cannot yet use pair hybrid with Kokkos
This feature is not yet supported.
E: Pair coeff for hybrid has invalid style
Style in pair coeff must have been listed in pair_style command.
E: Pair hybrid sub-style is not used
No pair_coeff command used a sub-style specified in the pair_style
command.
E: Pair_modify special setting for pair hybrid incompatible with global special_bonds setting
Cannot override a setting of 0.0 or 1.0 or change a setting between
0.0 and 1.0.
E: All pair coeffs are not set
All pair coefficients must be set in the data file or by the
pair_coeff command before running a simulation.
E: Invoked pair single on pair style none
A command (e.g. a dump) attempted to invoke the single() function on a
pair style none, which is illegal. You are probably attempting to
compute per-atom quantities with an undefined pair style.
E: Pair hybrid sub-style does not support single call
You are attempting to invoke a single() call on a pair style
that doesn't support it.
E: Pair hybrid single calls do not support per sub-style special bond values
Self-explanatory.
E: Unknown pair_modify hybrid sub-style
The choice of sub-style is unknown.
E: Coulomb cutoffs of pair hybrid sub-styles do not match
If using a Kspace solver, all Coulomb cutoffs of long pair styles must
be the same.
*/