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/**************************************************************************
lj_tip4p_long.h
-------------------
V. Nikolskiy (HSE)
Class for acceleration of the lj/tip4p/long pair style
__________________________________________________________________________
This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
__________________________________________________________________________
begin :
email : thevsevak@gmail.com
***************************************************************************/
#ifndef LAL_LJ_TIP4P_LONG_H
#define LAL_LJ_TIP4P_LONG_H
#include "lal_base_charge.h"
namespace LAMMPS_AL {
template <class numtyp, class acctyp>
class LJ_TIP4PLong : public BaseCharge<numtyp, acctyp> {
public:
LJ_TIP4PLong();
~LJ_TIP4PLong();
/// Clear any previous data and set up for a new LAMMPS run
/** \param max_nbors initial number of rows in the neighbor matrix
* \param cell_size cutoff + skin
* \param gpu_split fraction of particles handled by device
*
* Returns:
* - 0 if successful
* - -1 if fix gpu not found
* - -3 if there is an out of memory error
* - -4 if the GPU library was not compiled for GPU
* - -5 Double precision is not supported on card **/
int init(const int ntypes, double **host_cutsq,
double **host_lj1, double **host_lj2, double **host_lj3,
double **host_lj4, double **host_offset, double *host_special_lj,
const int nlocal, const int tH, const int tO,
const double alpha, const double qdist,
const int nall, const int max_nbors,
const int maxspecial, const double cell_size,
const double gpu_split, FILE *screen,
double **host_cut_ljsq,
const double host_cut_coulsq, const double host_cut_coulsqplus,
double *host_special_coul, const double qqrd2e,
const double g_ewald, int map_size,int max_same);
/// Clear all host and device data
/** \note This is called at the beginning of the init() routine **/
void clear();
/// Returns memory usage on device per atom
int bytes_per_atom(const int max_nbors) const;
/// Total host memory used by library for pair style
double host_memory_usage() const;
/// Copy data from LAMMPS_NS
void copy_relations_data(int n, tagint* tag, int *map_array, int map_size,
int *sametag, int max_same, int ago);
/// Reimplement BaseCharge pair loop with host neighboring
void compute(const int f_ago, const int inum_full, const int nall,
double **host_x, int *host_type, int *ilist, int *numj,
int **firstneigh, const bool eflag, const bool vflag,
const bool eatom, const bool vatom, int &host_start,
const double cpu_time, bool &success, double *charge,
const int nlocal, double *boxlo, double *prd);
/// Reimplement BaseCharge pair loop with device neighboring
int** compute(const int ago, const int inum_full, const int nall,
double **host_x, int *host_type, double *sublo, double *subhi,
tagint *tag,int *map_array, int map_size, int *sametag,
int max_same, int **nspecial, tagint **special,
const bool eflag, const bool vflag, const bool eatom,
const bool vatom, int &host_start, int **ilist, int **numj,
const double cpu_time, bool &success, double *charge,
double *boxlo, double *prd);
// --------------------------- TYPE DATA --------------------------
/// lj1.x = lj1, lj1.y = lj2, lj1.z = cutsq_vdw
UCL_D_Vec<numtyp4> lj1;
/// lj3.x = lj3, lj3.y = lj4, lj3.z = offset
UCL_D_Vec<numtyp4> lj3;
/// cutsq
UCL_D_Vec<numtyp> cutsq;
/// Special LJ values [0-3] and Special Coul values [4-7]
UCL_D_Vec<numtyp> sp_lj;
bool shared_types;
/// Number of atom types
int _lj_types;
numtyp _qqrd2e, _g_ewald;
/// TIP4P water parameters
int TypeO, TypeH;
numtyp alpha, qdist;
numtyp cut_coulsq, cut_coulsqplus;
UCL_D_Vec<int> hneight;
UCL_D_Vec<numtyp4> m; // position and charge of virtual particle
UCL_D_Vec<acctyp4> ansO; // force applied to virtual particle
// UCL_D_Vec<acctyp4> force_comp;
UCL_D_Vec<tagint> tag;
UCL_D_Vec<int> map_array;
UCL_D_Vec<int> atom_sametag;
UCL_Kernel k_pair_distrib, k_pair_reneigh, k_pair_newsite;
UCL_Kernel k_pair_distrib_noev, *k_pair_dt_sel;
private:
bool _allocated;
int t_ago;
int loop(const int eflag, const int vflag);
};
}
#endif
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