doxygen/html/colvarcomp__coordnums__kernel_8h_source.html

#ifndef COLVARCOMP_COORDNUMS_KERNEL_H

#define COLVARCOMP_COORDNUMS_KERNEL_H


#include "colvarmodule.h"

#include "colvar_gpu_support.h"


#if defined(COLVARS_CUDA) || defined(COLVARS_HIP)


namespace colvars_gpu {


template <int tileSize>

struct TilePairMask {

  using PairMaskT = std::conditional_t<(tileSize <= 32), uint32_t, uint64_t>;

  PairMaskT pairMask[tileSize];

};


int calc_value_coordnum_two_groups(

  const cvm::real* group1_pos, const cvm::real* group2_pos,

  unsigned int numAtoms1, unsigned int numAtoms2,

  int en, int ed,

  const cvm::rvector inv_r0_vec,

  const cvm::rvector inv_r0sq_vec,

  const cvm::system_boundary_conditions bc,

  cvm::real* group1_grad, cvm::real* group2_grad,

  cvm::real pairlist_tol,

  cvm::real pairlist_tol_l2_max,

  TilePairMask<32>* d_tlPairList_32,

  TilePairMask<64>* d_tlPairList_64,

  unsigned int* d_tbcount,

  cvm::real* d_coordnum_tmp,

  cvm::real* h_coordnum_out,

  const int flags,

  cudaStream_t stream,

  colvarmodule* cvmodule);


int calc_value_coordnum_group_to_com(

  const cvm::real* group_pos,

  const cvm::rvector* com,

  unsigned int numAtoms,

  int en, int ed,

  const cvm::rvector inv_r0_vec,

  const cvm::rvector inv_r0sq_vec,

  const cvm::system_boundary_conditions bc,

  cvm::real* group_grad,

  cvm::real pairlist_tol,

  cvm::real pairlist_tol_l2_max,

  bool* d_pairlist,

  unsigned int* d_tbcount,

  cvm::rvector* d_com_grad_tmp,

  cvm::rvector* d_com_grad_out,

  cvm::real* d_coordnum_tmp,

  cvm::real* h_coordnum_out,

  const int flags,

  cudaStream_t stream,

  colvarmodule* cvmodule);


int calc_value_coordnum_com_to_com(

  const cvm::rvector* d_com1,

  const cvm::rvector* d_com2,

  int en, int ed,

  const cvm::rvector inv_r0_vec,

  const cvm::rvector inv_r0sq_vec,

  const cvm::system_boundary_conditions bc,

  cvm::real pairlist_tol,

  cvm::real pairlist_tol_l2_max,

  bool* d_pairlist,

  cvm::rvector* d_com1_grad_out,

  cvm::rvector* d_com2_grad_out,

  cvm::real* h_coordnum_out,

  const int flags,

  cudaStream_t stream,

  colvarmodule* cvmodule);


int calc_value_coordnum_self_group(

  const cvm::real* group_pos,

  unsigned int numAtoms,

  int en, int ed,

  const cvm::rvector inv_r0_vec,

  const cvm::rvector inv_r0sq_vec,

  const cvm::system_boundary_conditions bc,

  cvm::real* group_grad,

  const unsigned int* d_tilesList,

  const unsigned int* d_tilesListStart,

  const unsigned int* d_tilesListSizes,

  cvm::real pairlist_tol,

  cvm::real pairlist_tol_l2_max,

  bool* d_pairlist,

  TilePairMask<32>* d_tlPairListSelf_32,

  TilePairMask<32>* d_tlPairList_32,

  TilePairMask<64>* d_tlPairListSelf_64,

  TilePairMask<64>* d_tlPairList_64,

  unsigned int* d_tbcount,

  cvm::real* d_coordnum_tmp,

  cvm::real* h_coordnum_out,

  const int flags,

  cudaStream_t stream,

  colvarmodule* cvmodule);

}


#endif // defined(COLVARS_CUDA) || defined(COLVARS_HIP)

#endif // COLVARCOMP_COORDNUMS_KERNEL_H

colvarmodule::rvector
vector of real numbers with three components
Definition: colvartypes.h:728

colvarmodule::system_boundary_conditions
Class to store the system's boundary conditions.
Definition: colvars_system.h:16

colvarmodule
Collective variables module (main class)
Definition: colvarmodule.h:71

colvarmodule::real
double real
Defining an abstract real number allows to switch precision.
Definition: colvarmodule.h:98

colvarmodule.h
Collective variables main module.

colvars_gpu::TilePairMask
Definition: colvarcomp_coordnums_kernel.h:12