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lal_vashishta.h
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/***************************************************************************
vashishta.h
-------------------
Anders Hafreager (UiO9)
Class for acceleration of the vashishta pair style.
__________________________________________________________________________
This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
__________________________________________________________________________
begin : Mon June 12, 2017
email : andershaf@gmail.com
***************************************************************************/
#ifndef LAL_VASHISHTA_H
#define LAL_VASHISHTA_H
#include "lal_base_three.h"
namespace LAMMPS_AL {
template <class numtyp, class acctyp>
class Vashishta : public BaseThree<numtyp, acctyp> {
public:
Vashishta();
~Vashishta();
/// 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, const int nlocal, const int nall, const int max_nbors,
const double cell_size, const double gpu_split, FILE *screen,
int* host_map, const int nelements, int*** host_elem2param, const int nparams,
const double* cutsq, const double* r0,
const double* gamma, const double* eta,
const double* lam1inv, const double* lam4inv,
const double* zizj, const double* mbigd,
const double* dvrc, const double* big6w,
const double* heta, const double* bigh,
const double* bigw, const double* c0,
const double* costheta, const double* bigb,
const double* big2b, const double* bigc);
/// 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 --------------------------
/// If atom type constants fit in shared memory, use fast kernels
bool shared_types;
/// Number of atom types
int _lj_types;
/// param1.x = eta, param1.y = lam1inv, param1.z = lam4inv, param1.w = zizj
UCL_D_Vec<numtyp4> param1;
/// param2.x = mbigd, param2.y = dvrc, param2.z = big6w, param2.w = heta
UCL_D_Vec<numtyp4> param2;
/// param3.x = bigh, param3.y = bigw, param3.z = dvrc, param3.w = c0
UCL_D_Vec<numtyp4> param3;
/// param4.x = r0sq, param4.y = gamma, param4.z = cutsq, param4.w = r0
UCL_D_Vec<numtyp4> param4;
/// param5.x = bigc, param5.y = costheta, param5.z = bigb, param5.w = big2b
UCL_D_Vec<numtyp4> param5;
UCL_D_Vec<int> elem2param;
UCL_D_Vec<int> map;
int _nparams,_nelements;
UCL_Texture param1_tex, param2_tex, param3_tex, param4_tex, param5_tex;
private:
bool _allocated;
void loop(const bool _eflag, const bool _vflag, const int evatom);
};
}
#endif

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