/* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, 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" // IWYU pragma: export 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 FixIntel; friend class FixOMP; friend class FixQEq; friend class PairHybrid; friend class PairHybridScaled; 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: xx,yy,zz,xy,xz,yz double *eatom, **vatom; // accumulated per-atom energy/virial double **cvatom; // accumulated per-atom centroid 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 single_hessian_enable; // 1 if single_hessian() 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 unit_convert_flag; // value != 0 indicates support for unit conversion. int no_virial_fdotr_compute; // 1 if does not invoke virial_fdotr_compute() int writedata; // 1 if writes coeffs to data file int finitecutflag; // 1 if cut depends on finite atom size 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 spinflag; // 1 if compatible with spin solver int reinitflag; // 1 if compatible with fix adapt and alike int centroidstressflag; // centroid stress compared to two-body stress // CENTROID_SAME = same as two-body stress // CENTROID_AVAIL = different and implemented // CENTROID_NOTAVAIL = different, not yet implemented 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, cvflag_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() int mixed_flag; // 1 if all itype != jtype coeffs are from mixing enum { GEOMETRIC, ARITHMETIC, SIXTHPOWER }; // mixing options int beyond_contact, nondefault_history_transfer; // for granular styles // KOKKOS host/device flag and data masks ExecutionSpace execution_space; unsigned int datamask_read, datamask_modify; int kokkosable; // 1 if Kokkos pair 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 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_tally2_newton(int, 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 *); // 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; } void hessian_twobody(double fforce, double dfac, double delr[3], double phiTensor[6]); virtual double single_hessian(int, int, int, int, double, double[3], double, double, double &fforce, double d2u[6]) { fforce = 0.0; for (int i = 0; i < 6; i++) d2u[i] = 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_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 nullptr; } 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) {} virtual void transfer_history(double *, double *) {} virtual double atom2cut(int) { return 0.0; } virtual double radii2cut(double, double) { return 0.0; } // 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 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 protected: // for mapping of elements to atom types and parameters // mostly used for manybody potentials int nelements; // # of unique elements char **elements; // names of unique elements int *elem1param; // mapping from elements to parameters int **elem2param; // mapping from element pairs to parameters int ***elem3param; // mapping from element triplets to parameters int *map; // mapping from atom types to elements int nparams; // # of stored parameter sets int maxparam; // max # of parameter sets void map_element2type(int, char **, bool update_setflag = true); public: // custom data type for accessing Coulomb tables typedef union { int i; float f; } union_int_float_t; // Accessor for the INTEL package to determine virial calc for hybrid inline int fdotr_is_set() const { return vflag_fdotr; } protected: int vflag_fdotr; int maxeatom, maxvatom, maxcvatom; int copymode; // if set, do not deallocate during destruction // required when classes are used as functors by Kokkos void ev_init(int eflag, int vflag, int alloc = 1) { if (eflag || vflag) ev_setup(eflag, vflag, alloc); else ev_unset(); } 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 ev_tally_xyz(int, int, int, int, double, double, double, double, double, 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(); inline int sbmask(int j) const { return j >> SBBITS & 3; } }; } // namespace LAMMPS_NS #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 non-periodic 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: BUG: restartinfo=1 but no restart support in pair style The pair style has a bug, where it does not support reading and writing information to a restart file, but does not set the member variable restartinfo to 0 as required in that case. 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. */