forked from lijiext/lammps
51 lines
1.7 KiB
C++
51 lines
1.7 KiB
C++
/***************************************************************************
|
|
coul_long_cs.h
|
|
-------------------
|
|
Trung Nguyen (Northwestern)
|
|
|
|
Class for acceleration of the coul/long/cs pair style.
|
|
|
|
__________________________________________________________________________
|
|
This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
|
|
__________________________________________________________________________
|
|
|
|
begin : June 2018
|
|
email : ndactrung@gmail.com
|
|
***************************************************************************/
|
|
|
|
#ifndef LAL_COUL_LONG_CS_H
|
|
#define LAL_COUL_LONG_CS_H
|
|
|
|
#include "lal_coul_long.h"
|
|
|
|
namespace LAMMPS_AL {
|
|
|
|
template <class numtyp, class acctyp>
|
|
class CoulLongCS : public CoulLong<numtyp, acctyp> {
|
|
public:
|
|
CoulLongCS() {}
|
|
~CoulLongCS() {}
|
|
|
|
/// 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 **scale,
|
|
const int nlocal, const int nall, const int max_nbors,
|
|
const int maxspecial, const double cell_size,
|
|
const double gpu_split, FILE *screen,
|
|
const double host_cut_coulsq, double *host_special_coul,
|
|
const double qqrd2e, const double g_ewald);
|
|
};
|
|
|
|
}
|
|
|
|
#endif
|