forked from lijiext/lammps
85 lines
2.8 KiB
C
85 lines
2.8 KiB
C
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/***************************************************************************
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lj_gromacs.h
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-------------------
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Trung Dac Nguyen (ORNL)
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Class for acceleration of the lj/gromacs 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 : nguyentd@ornl.gov
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***************************************************************************/
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#ifndef LAL_LJ_GROMACS_H
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#define LAL_LJ_GROMACS_H
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#include "lal_base_atomic.h"
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namespace LAMMPS_AL {
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template <class numtyp, class acctyp>
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class LJGROMACS : public BaseAtomic<numtyp, acctyp> {
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public:
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LJGROMACS();
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~LJGROMACS();
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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,
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double **host_lj1, double **host_lj2, double **host_lj3,
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double **host_lj4, 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,
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double **host_ljsw1, double **host_ljsw2, double **host_ljsw3,
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double **host_ljsw4, double **host_ljsw5,
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double **cut_inner, double **cut_inner_sq);
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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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/// lj1.x = lj1, lj1.y = lj2, lj1.z = cutsq, lj1.w = cut_inner_sq
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UCL_D_Vec<numtyp4> lj1;
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/// lj3.x = lj3, lj3.y = lj4, lj3.z = cut_inner, lj3.w = ljsw5
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UCL_D_Vec<numtyp4> lj3;
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/// ljsw.x = ljsw1, ljsw.y = ljsw2, ljsw.z = ljsw3, ljsw.w = ljsw4
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UCL_D_Vec<numtyp4> ljsw;
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/// Special LJ values [0-3] and Special Coul values [4-7]
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UCL_D_Vec<numtyp> sp_lj;
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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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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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