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