forked from lijiext/lammps
99 lines
3.3 KiB
C++
99 lines
3.3 KiB
C++
/***************************************************************************
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vashishta.h
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-------------------
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Anders Hafreager (UiO9)
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Class for acceleration of the vashishta 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 : Mon June 12, 2017
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email : andershaf@gmail.com
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***************************************************************************/
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#ifndef LAL_VASHISHTA_H
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#define LAL_VASHISHTA_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 Vashishta : public BaseThree<numtyp, acctyp> {
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public:
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Vashishta();
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~Vashishta();
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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, 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* cutsq, const double* r0,
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const double* gamma, const double* eta,
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const double* lam1inv, const double* lam4inv,
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const double* zizj, const double* mbigd,
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const double* dvrc, const double* big6w,
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const double* heta, const double* bigh,
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const double* bigw, const double* c0,
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const double* costheta, const double* bigb,
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const double* big2b, const double* bigc);
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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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/// param1.x = eta, param1.y = lam1inv, param1.z = lam4inv, param1.w = zizj
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UCL_D_Vec<numtyp4> param1;
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/// param2.x = mbigd, param2.y = dvrc, param2.z = big6w, param2.w = heta
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UCL_D_Vec<numtyp4> param2;
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/// param3.x = bigh, param3.y = bigw, param3.z = dvrc, param3.w = c0
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UCL_D_Vec<numtyp4> param3;
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/// param4.x = r0sq, param4.y = gamma, param4.z = cutsq, param4.w = r0
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UCL_D_Vec<numtyp4> param4;
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/// param5.x = bigc, param5.y = costheta, param5.z = bigb, param5.w = big2b
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UCL_D_Vec<numtyp4> param5;
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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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numtyp _cutshortsq;
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UCL_Texture param1_tex, param2_tex, param3_tex, param4_tex, param5_tex;
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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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