89 lines
2.6 KiB
C++
89 lines
2.6 KiB
C++
/***************************************************************************
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mdpd.h
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-------------------
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Trung Dac Nguyen (U Chicago)
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Class for acceleration of the mdpd 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 : December 2023
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email : ndactrung@gmail.com
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***************************************************************************/
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#ifndef LAL_MDPD_H
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#define LAL_MDPD_H
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#include "lal_base_dpd.h"
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namespace LAMMPS_AL {
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template <class numtyp, class acctyp>
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class MDPD : public BaseDPD<numtyp, acctyp> {
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public:
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MDPD();
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~MDPD();
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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 successful
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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_A_att, double **host_B_rep,
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double **host_gamma, double **host_sigma,
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double **host_cut, double **host_cut_r, double *host_special_lj,
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const int nlocal, const int nall, const int max_nbors,
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const int maxspecial, const double cell_size, const double gpu_split,
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FILE *screen);
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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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void get_extra_data(double *host_rho);
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// --------------------------- TYPE DATA --------------------------
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/// coeff.x = A_att, coeff.x = B_rep, coeff.z = gamma, coeff.w = sigma
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UCL_D_Vec<numtyp4> coeff;
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/// coeff2.x = cut, coeff2.y = cut_r, coeff2.z = cutsq
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UCL_D_Vec<numtyp4> coeff2;
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UCL_D_Vec<numtyp> cutsq;
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/// Special LJ values
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UCL_D_Vec<numtyp> sp_lj, sp_sqrt;
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/// If atom type constants fit in shared memory, use fast kernels
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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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/// pointer to host data
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double *mdpd_rho;
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private:
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bool _allocated;
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int loop(const int eflag, const int vflag);
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};
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}
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#endif
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