101 lines
3.2 KiB
C++
101 lines
3.2 KiB
C++
/***************************************************************************
|
|
lal_dpd_coul_slater_long.h
|
|
-------------------
|
|
Eddy BARRAUD (IFPEN/Sorbonne)
|
|
|
|
Class for acceleration of the dpd/coul/slater/long pair style.
|
|
|
|
__________________________________________________________________________
|
|
This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
|
|
__________________________________________________________________________
|
|
|
|
begin : May 28, 2024
|
|
email : eddy.barraud@outlook.fr
|
|
***************************************************************************/
|
|
|
|
#ifndef LAL_DPD_CHARGED_H
|
|
#define LAL_DPD_CHARGED_H
|
|
|
|
#include "lal_base_dpd.h"
|
|
|
|
namespace LAMMPS_AL {
|
|
|
|
template <class numtyp, class acctyp>
|
|
class DPDCoulSlaterLong : public BaseDPD<numtyp, acctyp> {
|
|
public:
|
|
DPDCoulSlaterLong();
|
|
~DPDCoulSlaterLong();
|
|
|
|
/// 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 successful
|
|
* - -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_a0, double **host_gamma,
|
|
double **host_sigma, double **host_cut_dpd, double **host_cut_dpdsq,
|
|
double **host_cut_slatersq, double *host_special_lj, bool tstat_only, 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_special_coul, const double qqrd2e,
|
|
const double g_ewald, const double lamda);
|
|
|
|
/// 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;
|
|
|
|
/// Update coeff if needed (tstat only)
|
|
void update_coeff(int ntypes, double **host_a0, double **host_gamma,
|
|
double **host_sigma, double **host_cut_dpd );
|
|
|
|
void get_extra_data(double *host_q);
|
|
|
|
// --------------------------- TYPE DATA --------------------------
|
|
|
|
/// coeff.x = a0, coeff.y = gamma, coeff.z = sigma, coeff.w = cut_dpd
|
|
UCL_D_Vec<numtyp4> coeff;
|
|
|
|
/// cutsq.x = cutsq, cutsq.y = cut_dpdsq, cutsq.z = cut_slatersq
|
|
UCL_D_Vec<numtyp4> cutsq;
|
|
|
|
/// Special LJ values
|
|
UCL_D_Vec<numtyp> sp_lj, sp_sqrt;
|
|
|
|
/// Special Coul values [0-3]
|
|
UCL_D_Vec<numtyp> sp_cl;
|
|
|
|
|
|
/// If atom type constants fit in shared memory, use fast kernels
|
|
bool shared_types;
|
|
|
|
/// Number of atom types
|
|
int _lj_types;
|
|
|
|
/// Only used for thermostat
|
|
int _tstat_only;
|
|
|
|
/// Coulombic terms
|
|
numtyp _qqrd2e, _g_ewald, _lamda;
|
|
|
|
/// pointer to host data for atom charge
|
|
double *q;
|
|
|
|
private:
|
|
bool _allocated;
|
|
int loop(const int eflag, const int vflag);
|
|
};
|
|
|
|
}
|
|
|
|
#endif
|