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lammps/src/pair.h

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/* -*- 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" // 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 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 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 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 spinflag; // 1 if compatible with spin 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()
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;
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;
}
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 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) {}
virtual void transfer_history(double *, double*) {}
// 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
public:
// custom data type for accessing Coulomb tables
typedef union {int i; float f;} union_int_float_t;
// Accessor for the user-intel package to determine virial calc for hybrid
inline int fdotr_is_set() const { return vflag_fdotr; }
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
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 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 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.
*/
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