forked from lijiext/lammps
162 lines
4.5 KiB
C++
162 lines
4.5 KiB
C++
/* -*- c++ -*- ----------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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http://lammps.sandia.gov, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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#ifdef PAIR_CLASS
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PairStyle(hybrid,PairHybrid)
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#else
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#ifndef LMP_PAIR_HYBRID_H
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#define LMP_PAIR_HYBRID_H
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#include "pair.h"
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namespace LAMMPS_NS {
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class PairHybrid : public Pair {
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friend class FixGPU;
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friend class FixIntel;
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friend class FixOMP;
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friend class Force;
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friend class Respa;
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friend class Info;
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friend class PairDeprecated;
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public:
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PairHybrid(class LAMMPS *);
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virtual ~PairHybrid();
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virtual void compute(int, int);
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void settings(int, char **);
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virtual void coeff(int, char **);
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void init_style();
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double init_one(int, int);
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void setup();
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void write_restart(FILE *);
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void read_restart(FILE *);
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double single(int, int, int, int, double, double, double, double &);
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void modify_params(int narg, char **arg);
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double memory_usage();
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void compute_inner();
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void compute_middle();
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void compute_outer(int, int);
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void *extract(const char *, int &);
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void reset_dt();
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int check_ijtype(int, int, char *);
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virtual void add_tally_callback(class Compute *);
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virtual void del_tally_callback(class Compute *);
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protected:
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int nstyles; // # of sub-styles
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Pair **styles; // list of Pair style classes
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char **keywords; // style name of each Pair style
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int *multiple; // 0 if style used once, else Mth instance
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int outerflag; // toggle compute() when invoked by outer()
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int respaflag; // 1 if different substyles are assigned to
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// different r-RESPA levels
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int **nmap; // # of sub-styles itype,jtype points to
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int ***map; // list of sub-styles itype,jtype points to
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double **special_lj; // list of per style LJ exclusion factors
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double **special_coul; // list of per style Coulomb exclusion factors
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int *compute_tally; // list of on/off flags for tally computes
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void allocate();
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void flags();
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virtual void init_svector();
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virtual void copy_svector(int,int);
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void modify_special(int, int, char**);
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double *save_special();
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void set_special(int);
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void restore_special(double *);
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};
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}
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#endif
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#endif
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/* ERROR/WARNING messages:
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E: Illegal ... command
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Self-explanatory. Check the input script syntax and compare to the
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documentation for the command. You can use -echo screen as a
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command-line option when running LAMMPS to see the offending line.
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E: Pair style hybrid cannot have hybrid as an argument
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Self-explanatory.
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E: Pair style hybrid cannot have none as an argument
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Self-explanatory.
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E: Incorrect args for pair coefficients
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Self-explanatory. Check the input script or data file.
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E: Cannot yet use pair hybrid with Kokkos
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This feature is not yet supported.
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E: Pair coeff for hybrid has invalid style
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Style in pair coeff must have been listed in pair_style command.
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E: Pair hybrid sub-style is not used
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No pair_coeff command used a sub-style specified in the pair_style
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command.
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E: Pair_modify special setting for pair hybrid incompatible with global special_bonds setting
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Cannot override a setting of 0.0 or 1.0 or change a setting between
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0.0 and 1.0.
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E: All pair coeffs are not set
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All pair coefficients must be set in the data file or by the
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pair_coeff command before running a simulation.
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E: Invoked pair single on pair style none
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A command (e.g. a dump) attempted to invoke the single() function on a
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pair style none, which is illegal. You are probably attempting to
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compute per-atom quantities with an undefined pair style.
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E: Pair hybrid sub-style does not support single call
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You are attempting to invoke a single() call on a pair style
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that doesn't support it.
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E: Pair hybrid single calls do not support per sub-style special bond values
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Self-explanatory.
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E: Unknown pair_modify hybrid sub-style
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The choice of sub-style is unknown.
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E: Coulomb cutoffs of pair hybrid sub-styles do not match
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If using a Kspace solver, all Coulomb cutoffs of long pair styles must
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be the same.
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*/
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