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lal_buck_coul.h
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Mon, Nov 4, 02:32

lal_buck_coul.h
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/***************************************************************************
buck_coul.h
-------------------
Trung Dac Nguyen (ORNL)
Class for acceleration of the buck/coul/cut pair style.
__________________________________________________________________________
This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
__________________________________________________________________________
begin :
email : nguyentd@ornl.gov
***************************************************************************/
#ifndef LAL_BUCK_COUL_H
#define LAL_BUCK_COUL_H
#include "lal_base_charge.h"
namespace LAMMPS_AL {
template <class numtyp, class acctyp>
class BuckCoul : public BaseCharge<numtyp, acctyp> {
public:
BuckCoul();
~BuckCoul();
/// Clear any previous data and set up for a new LAMMPS run
/** \param max_nbors initial number of rows in the neighbor matrix
* \param cell_size cutoff + skin
* \param gpu_split fraction of particles handled by device
*
* Returns:
* - 0 if successfull
* - -1 if fix gpu not found
* - -3 if there is an out of memory error
* - -4 if the GPU library was not compiled for GPU
* - -5 Double precision is not supported on card **/
int init(const int ntypes, double **host_cutsq,
double **host_rhoinv, double **host_buck1, double **host_buck2,
double **host_a, double **host_c,
double **host_offset, double *host_special_lj,
const int nlocal, const int nall, const int max_nbors,
const int maxspecial, const double cell_size,
const double gpu_split, FILE *screen, double **host_cut_ljsq,
double **host_cut_coulsq, double *host_special_coul,
const double qqrd2e);
/// Clear all host and device data
/** \note This is called at the beginning of the init() routine **/
void clear();
/// Returns memory usage on device per atom
int bytes_per_atom(const int max_nbors) const;
/// Total host memory used by library for pair style
double host_memory_usage() const;
// --------------------------- TYPE DATA --------------------------
/// coeff1.x = rhoinv, coeff1.y = buck1, coeff1.z = buck2
UCL_D_Vec<numtyp4> coeff1;
/// coeff2.x = a, coeff2.y = c, coeff2.z = offset
UCL_D_Vec<numtyp4> coeff2;
/// cutsq.x = cutsq, cutsq.y = cutsq_lj, cutsq.z = cutsq_coul
UCL_D_Vec<numtyp4> cutsq;
/// Special LJ values
UCL_D_Vec<numtyp> sp_lj;
/// If atom type constants fit in shared memory, use fast kernels
bool shared_types;
/// Number of atom types
int _lj_types;
numtyp _qqrd2e;
private:
bool _allocated;
void loop(const bool _eflag, const bool _vflag);
};
}
#endif

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