forked from lijiext/lammps
55 lines
2.0 KiB
C++
55 lines
2.0 KiB
C++
/***************************************************************************
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born_coul_wolf_cs.h
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-------------------
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Trung Dac Nguyen (Northwestern)
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Class for acceleration of the born/coul/wolf/cs 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_BORN_COUL_WOLF_CS_H
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#define LAL_BORN_COUL_WOLF_CS_H
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#include "lal_born_coul_wolf.h"
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namespace LAMMPS_AL {
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template <class numtyp, class acctyp>
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class BornCoulWolfCS : public BornCoulWolf<numtyp, acctyp> {
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public:
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BornCoulWolfCS() {}
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~BornCoulWolfCS() {}
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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, double **host_rhoinv,
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double **host_born1, double **host_born2, double **host_born3,
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double **host_a, double **host_c, double **host_d,
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double **host_sigma, double **host_offset, 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,
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const double gpu_split, FILE *screen, double **host_cut_ljsq,
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const double host_cut_coulsq, double *host_special_coul,
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const double qqrd2e, const double alf, const double e_shift,
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const double f_shift);
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};
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}
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#endif
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