forked from lijiext/lammps
103 lines
3.4 KiB
C++
103 lines
3.4 KiB
C++
/***************************************************************************
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tersoff_mod.h
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-------------------
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Trung Dac Nguyen
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Class for acceleration of the tersoff/mod 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 : ndactrung@gmail.com
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***************************************************************************/
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#ifndef LAL_TERSOFF_MOD_H
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#define LAL_TERSOFF_MOD_H
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#include "lal_base_three.h"
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namespace LAMMPS_AL {
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template <class numtyp, class acctyp>
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class TersoffMod : public BaseThree<numtyp, acctyp> {
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public:
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TersoffMod();
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~TersoffMod();
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/// Clear any previous data and set up for a new LAMMPS run for generic systems
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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, const int nlocal, const int nall, const int max_nbors,
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const double cell_size, const double gpu_split, FILE *screen,
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int* host_map, const int nelements, int*** host_elem2param, const int nparams,
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const double* lam1, const double* lam2, const double* lam3,
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const double* powermint, const double* biga, const double* bigb,
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const double* bigr, const double* bigd, const double* c1, const double* c2,
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const double* c3, const double* c4, const double* c5,
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const double* h, const double* beta, const double* powern,
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const double* powern_del, const double* ca1, const double* cutsq);
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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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// --------------------------- TYPE DATA --------------------------
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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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/// ts1.x = lam1, ts1.y = lam2, ts1.z = lam3, ts1.w = powermint
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UCL_D_Vec<numtyp4> ts1;
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/// ts2.x = biga, ts2.y = bigb, ts2.z = bigr, ts2.w = bigd
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UCL_D_Vec<numtyp4> ts2;
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/// ts3.x = beta, ts3.y = powern, ts3.z = powern_del, ts3.w = ca1
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UCL_D_Vec<numtyp4> ts3;
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/// ts4.x = c1, ts4.y = c2, ts4.z = c3, ts4.w = c4
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UCL_D_Vec<numtyp4> ts4;
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/// ts5.x = c5, ts5.y = h
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UCL_D_Vec<numtyp4> ts5;
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UCL_D_Vec<numtyp> cutsq;
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UCL_D_Vec<int> elem2param;
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UCL_D_Vec<int> map;
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int _nparams,_nelements;
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/// Per-atom arrays:
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/// zetaij.x = force, zetaij.y = prefactor, zetaij.z = evdwl,
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/// zetaij.w = zetaij
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UCL_D_Vec<acctyp4> _zetaij;
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UCL_Kernel k_zeta;
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UCL_Texture ts1_tex, ts2_tex, ts3_tex, ts4_tex, ts5_tex;
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numtyp _cutshortsq;
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private:
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bool _allocated;
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void loop(const bool _eflag, const bool _vflag, const int evatom);
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};
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}
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#endif
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