forked from lijiext/lammps
95 lines
3.2 KiB
C++
95 lines
3.2 KiB
C++
/***************************************************************************
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gayberne.h
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-------------------
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W. Michael Brown (ORNL)
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Host code for Gay-Berne potential acceleration
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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 : brownw@ornl.gov
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***************************************************************************/
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#ifndef LAL_GAYBERNE_H
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#define LAL_GAYBERNE_H
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#include "lal_base_ellipsoid.h"
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#include "mpi.h"
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namespace LAMMPS_AL {
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template <class numtyp, class acctyp>
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class GayBerne : public BaseEllipsoid<numtyp, acctyp> {
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public:
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GayBerne();
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~GayBerne();
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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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* \return false if there is not sufficient memory or device init prob
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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, const double gamma,
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const double upsilon, const double mu, double **host_shape,
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double **host_well, double **host_cutsq, double **host_sigma,
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double **host_epsilon, double *host_lshape, int **h_form,
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double **host_lj1, double **host_lj2, double **host_lj3,
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double **host_lj4, double **host_offset,
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const double *host_special_lj, const int nlocal, const int nall,
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const int max_nbors, const int maxspecial, const double cell_size,
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const double gpu_split, 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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/// Device Error Flag - Set if a bad matrix inversion occurs
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UCL_D_Vec<int> dev_error;
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// --------------------------- TYPE DATA --------------------------
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/// lj1.x = lj1, lj1.y = lj2, lj1.z = cutsq, lj1.w = form
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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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/// sigma_epsilon.x = sigma, sigma_epsilon.y = epsilon
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UCL_D_Vec<numtyp2> sigma_epsilon;
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// 0 - gamma, 1-upsilon, 2-mu, 3-special_lj[0], 4-special_lj[1], ...
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UCL_D_Vec<numtyp> gamma_upsilon_mu;
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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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int _lj_types;
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// --------------------------- ATOM DATA --------------------------
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/// Aspherical Const Data for Atoms
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UCL_D_Vec<numtyp4> shape, well;
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/// Aspherical Const Data for Atoms
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UCL_D_Vec<numtyp> lshape;
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private:
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bool _allocated;
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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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