			/* -- 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_PAIR_H
			#define LMP_PAIR_H

			#include "pointers.h"
			#include "accelerator_kokkos.h"

			namespace LAMMPS_NS {

			class Pair : protected Pointers {
			friend class AngleSDK;
			friend class AngleSDKOMP;
			friend class BondQuartic;
			friend class BondQuarticOMP;
			friend class DihedralCharmm;
			friend class DihedralCharmmOMP;
			friend class FixGPU;
			friend class FixOMP;
			friend class ThrOMP;
			friend class Info;

			public:
			static int instance_total; // # of Pair classes ever instantiated

			double eng_vdwl,eng_coul; // accumulated energies
			double virial[6]; // accumulated virial
			double eatom,*vatom; // accumulated per-atom energy/virial

			double cutforce; // max cutoff for all atom pairs
			double **cutsq; // cutoff sq for each atom pair
			int **setflag; // 0/1 = whether each i,j has been set

			int comm_forward; // size of forward communication (0 if none)
			int comm_reverse; // size of reverse communication (0 if none)
			int comm_reverse_off; // size of reverse comm even if newton off

			int single_enable; // 1 if single() routine exists
			int restartinfo; // 1 if pair style writes restart info
			int respa_enable; // 1 if inner/middle/outer rRESPA routines
			int one_coeff; // 1 if allows only one coeff * * call
			int manybody_flag; // 1 if a manybody potential
			int no_virial_fdotr_compute; // 1 if does not invoke virial_fdotr_compute()
			int writedata; // 1 if writes coeffs to data file
			int ghostneigh; // 1 if pair style needs neighbors of ghosts
			double **cutghost; // cutoff for each ghost pair

			int ewaldflag; // 1 if compatible with Ewald solver
			int pppmflag; // 1 if compatible with PPPM solver
			int msmflag; // 1 if compatible with MSM solver
			int dispersionflag; // 1 if compatible with LJ/dispersion solver
			int tip4pflag; // 1 if compatible with TIP4P solver
			int dipoleflag; // 1 if compatible with dipole solver
			int reinitflag; // 1 if compatible with fix adapt and alike

			int tail_flag; // pair_modify flag for LJ tail correction
			double etail,ptail; // energy/pressure tail corrections
			double etail_ij,ptail_ij;

			int evflag; // energy,virial settings
			int eflag_either,eflag_global,eflag_atom;
			int vflag_either,vflag_global,vflag_atom;

			int ncoultablebits; // size of Coulomb table, accessed by KSpace
			int ndisptablebits; // size of dispersion table
			double tabinnersq;
			double tabinnerdispsq;
			double rtable,drtable,ftable,dftable,ctable,dctable;
			double etable,detable,ptable,dptable,vtable,dvtable;
			double rdisptable, drdisptable, fdisptable, dfdisptable;
			double edisptable, dedisptable;
			int ncoulshiftbits,ncoulmask;
			int ndispshiftbits, ndispmask;

			int nextra; // # of extra quantities pair style calculates
			double *pvector; // vector of extra pair quantities

			int single_extra; // number of extra single values calculated
			double *svector; // vector of extra single quantities

			class NeighList *list; // standard neighbor list used by most pairs
			class NeighList *listhalf; // half list used by some pairs
			class NeighList *listfull; // full list used by some pairs

			int allocated; // 0/1 = whether arrays are allocated
			// public so external driver can check
			int compute_flag; // 0 if skip compute()

			// KOKKOS host/device flag and data masks

			ExecutionSpace execution_space;
			unsigned int datamask_read,datamask_modify;

			Pair(class LAMMPS *);
			virtual ~Pair();

			// top-level Pair methods

			void init();
			virtual void reinit();
			virtual void setup() {}
			double mix_energy(double, double, double, double);
			double mix_distance(double, double);
			void write_file(int, char **);
			void init_bitmap(double, double, int, int &, int &, int &, int &);
			virtual void modify_params(int, char **);
			void compute_dummy(int, int);

			// need to be public, so can be called by pair_style reaxc

			void v_tally(int, double , double );
			void ev_tally(int, int, int, int, double, double, double,
			double, double, double);
			void ev_tally3(int, int, int, double, double,
			double , double , double , double );
			void v_tally3(int, int, int, double , double , double , double );
			void v_tally4(int, int, int, int, double , double , double *,
			double , double , double *);
			void ev_tally_xyz(int, int, int, int, double, double,
			double, double, double, double, double, double);

			// general child-class methods

			virtual void compute(int, int) = 0;
			virtual void compute_inner() {}
			virtual void compute_middle() {}
			virtual void compute_outer(int, int) {}

			virtual double single(int, int, int, int,
			double, double, double,
			double& fforce) {
			fforce = 0.0;
			return 0.0;
			}

			virtual void settings(int, char **) = 0;
			virtual void coeff(int, char **) = 0;

			virtual void init_style();
			virtual void init_list(int, class NeighList *);
			virtual double init_one(int, int) {return 0.0;}

			virtual void init_tables(double, double *);
			virtual void init_tables_disp(double);
			virtual void free_tables();
			virtual void free_disp_tables();

			virtual void write_restart(FILE *) {}
			virtual void read_restart(FILE *) {}
			virtual void write_restart_settings(FILE *) {}
			virtual void read_restart_settings(FILE *) {}
			virtual void write_data(FILE *) {}
			virtual void write_data_all(FILE *) {}

			virtual int pack_forward_comm(int, int , double , int, int *) {return 0;}
			virtual void unpack_forward_comm(int, int, double *) {}
			virtual int pack_forward_comm_kokkos(int, DAT::tdual_int_2d,
			int, DAT::tdual_xfloat_1d &,
			int, int *) {return 0;};
			virtual void unpack_forward_comm_kokkos(int, int, DAT::tdual_xfloat_1d &) {}
			virtual int pack_reverse_comm(int, int, double *) {return 0;}
			virtual void unpack_reverse_comm(int, int , double ) {}
			virtual double memory_usage();

			void set_copymode(int value) {copymode = value;}

			// specific child-class methods for certain Pair styles

			virtual void extract(const char , int &) {return NULL;}
			virtual void swap_eam(double , double *) {}
			virtual void reset_dt() {}
			virtual void min_xf_pointers(int, double , double ) {}
			virtual void min_xf_get(int) {}
			virtual void min_x_set(int) {}

			// management of callbacks to be run from ev_tally()

			protected:
			int num_tally_compute;
			class Compute **list_tally_compute;
			public:
			virtual void add_tally_callback(class Compute *);
			virtual void del_tally_callback(class Compute *);

			protected:
			int instance_me; // which Pair class instantiation I am

			enum{GEOMETRIC,ARITHMETIC,SIXTHPOWER}; // mixing options

			int special_lj[4]; // copied from force->special_lj for Kokkos

			int suffix_flag; // suffix compatibility flag

			// pair_modify settings
			int offset_flag,mix_flag; // flags for offset and mixing
			double tabinner; // inner cutoff for Coulomb table
			double tabinner_disp; // inner cutoff for dispersion table

			public:
			// custom data type for accessing Coulomb tables

			typedef union {int i; float f;} union_int_float_t;

			protected:
			int vflag_fdotr;
			int maxeatom,maxvatom;

			int copymode; // if set, do not deallocate during destruction
			// required when classes are used as functors by Kokkos

			virtual void ev_setup(int, int, int alloc = 1);
			void ev_unset();
			void ev_tally_full(int, double, double, double, double, double, double);
			void ev_tally_xyz_full(int, double, double,
			double, double, double, double, double, double);
			void ev_tally4(int, int, int, int, double,
			double , double , double , double , double , double );
			void ev_tally_tip4p(int, int , double , double, double);
			void v_tally2(int, int, double, double *);
			void v_tally_tensor(int, int, int, int,
			double, double, double, double, double, double);
			void virial_fdotr_compute();

			// union data struct for packing 32-bit and 64-bit ints into double bufs
			// see atom_vec.h for documentation

			union ubuf {
			double d;
			int64_t i;
			ubuf(double arg) : d(arg) {}
			ubuf(int64_t arg) : i(arg) {}
			ubuf(int arg) : i(arg) {}
			};

			inline int sbmask(int j) const {
			return j >> SBBITS & 3;
			}
			};

			}

			#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: Too many total bits for bitmapped lookup table

			Table size specified via pair_modify command is too large. Note that
			a value of N generates a 2^N size table.

			E: Cannot have both pair_modify shift and tail set to yes

			These 2 options are contradictory.

			E: Cannot use pair tail corrections with 2d simulations

			The correction factors are only currently defined for 3d systems.

			W: Using pair tail corrections with nonperiodic system

			This is probably a bogus thing to do, since tail corrections are
			computed by integrating the density of a periodic system out to
			infinity.

			W: Using pair tail corrections with pair_modify compute no

			The tail corrections will thus not be computed.

			W: Using pair potential shift with pair_modify compute no

			The shift effects will thus not be computed.

			W: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions

			This is likely not what you want to do. The exclusion settings will
			eliminate neighbors in the neighbor list, which the manybody potential
			needs to calculated its terms correctly.

			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: Fix adapt interface to this pair style not supported

			New coding for the pair style would need to be done.

			E: Pair style requires a KSpace style

			No kspace style is defined.

			E: Cannot yet use compute tally with Kokkos

			This feature is not yet supported.

			E: Pair style does not support pair_write

			The pair style does not have a single() function, so it can
			not be invoked by pair write.

			E: Invalid atom types in pair_write command

			Atom types must range from 1 to Ntypes inclusive.

			E: Invalid style in pair_write command

			Self-explanatory. Check the input script.

			E: Invalid cutoffs in pair_write command

			Inner cutoff must be larger than 0.0 and less than outer cutoff.

			E: Cannot open pair_write file

			The specified output file for pair energies and forces cannot be
			opened. Check that the path and name are correct.

			E: Bitmapped lookup tables require int/float be same size

			Cannot use pair tables on this machine, because of word sizes. Use
			the pair_modify command with table 0 instead.

			W: Table inner cutoff >= outer cutoff

			You specified an inner cutoff for a Coulombic table that is longer
			than the global cutoff. Probably not what you wanted.

			E: Too many exponent bits for lookup table

			Table size specified via pair_modify command does not work with your
			machine's floating point representation.

			E: Too many mantissa bits for lookup table

			Table size specified via pair_modify command does not work with your
			machine's floating point representation.

			E: Too few bits for lookup table

			Table size specified via pair_modify command does not work with your
			machine's floating point representation.

			*/

lammps/src/pair.h
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pair.h
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pair.hView Options

lammps/src/pair.h
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pair.h
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