lammps/lib/gpu/lal_ellipsoid_nbor.cu

// **************************************************************************
//                              ellipsoid_nbor.cu
//                             -------------------
//                           W. Michael Brown (ORNL)
//
//  Device code for Ellipsoid neighbor routines
//
// __________________________________________________________________________
//    This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
// __________________________________________________________________________
//
//    begin                :
//    email                : brownw@ornl.gov
// ***************************************************************************/

#ifdef NV_KERNEL
#include "lal_preprocessor.h"
#endif

// ---------------------------------------------------------------------------
// Unpack neighbors from dev_ij array into dev_nbor matrix for coalesced access
// -- Only unpack neighbors matching the specified inclusive range of forms
// -- Only unpack neighbors within cutoff
// ---------------------------------------------------------------------------
__kernel void kernel_nbor(__global numtyp4 *x_, __global numtyp2 *cut_form, 
                          const int ntypes, __global int *dev_nbor,
                          const int nbor_pitch, const int start, const int inum, 
                          __global int *dev_ij, const int form_low, 
                          const int form_high) {
                                
  // ii indexes the two interacting particles in gi
  int ii=GLOBAL_ID_X+start;

  if (ii<inum) {
    __global int *nbor=dev_ij+ii;
    int i=*nbor;
    nbor+=nbor_pitch;
    int numj=*nbor;
    nbor+=nbor_pitch;
    __global int *list_end=nbor+fast_mul(numj,nbor_pitch);
    __global int *packed=dev_nbor+ii+nbor_pitch+nbor_pitch;
  
    numtyp4 ix=x_[i];
    int iw=ix.w;
    int itype=fast_mul(iw,ntypes);
    int newj=0;  
    for ( ; nbor<list_end; nbor+=nbor_pitch) {
      int j=*nbor;
      j &= NEIGHMASK;
      numtyp4 jx=x_[j];
      int jtype=jx.w;
      int mtype=itype+jtype;
      numtyp2 cf=cut_form[mtype];
      if (cf.y>=form_low && cf.y<=form_high) {
        // Compute r12;
        numtyp rsq=jx.x-ix.x;
        rsq*=rsq;
        numtyp t=jx.y-ix.y;
        rsq+=t*t;
        t=jx.z-ix.z;
        rsq+=t*t;

        if (rsq<cf.x) {
          *packed=j;
          packed+=nbor_pitch;
          newj++;
        }
      }
    }
    dev_nbor[ii+nbor_pitch]=newj;
  }
}

// ---------------------------------------------------------------------------
// Unpack neighbors from dev_ij array into dev_nbor matrix for coalesced access
// -- Only unpack neighbors matching the specified inclusive range of forms
// -- Only unpack neighbors within cutoff
// -- Fast version of routine that uses shared memory for LJ constants
// ---------------------------------------------------------------------------
__kernel void kernel_nbor_fast(__global numtyp4 *x_, __global numtyp2 *cut_form,
                               __global int *dev_nbor, const int nbor_pitch, 
                               const int start, const int inum, 
                               __global int *dev_ij, const int form_low, 
                               const int form_high) {
                                
  int ii=THREAD_ID_X;
  __local int form[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
  __local numtyp cutsq[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
  if (ii<MAX_SHARED_TYPES*MAX_SHARED_TYPES) {
    cutsq[ii]=cut_form[ii].x;
    form[ii]=cut_form[ii].y;
  }
  ii+=fast_mul((int)BLOCK_SIZE_X,(int)BLOCK_ID_X)+start;
  __syncthreads();

  if (ii<inum) {
    __global int *nbor=dev_ij+ii;
    int i=*nbor;
    nbor+=nbor_pitch;
    int numj=*nbor;
    nbor+=nbor_pitch;
    __global int *list_end=nbor+fast_mul(numj,nbor_pitch);
    __global int *packed=dev_nbor+ii+nbor_pitch+nbor_pitch;
  
    numtyp4 ix=x_[i];
    int iw=ix.w;
    int itype=fast_mul((int)MAX_SHARED_TYPES,iw);

    int newj=0;  
    for ( ; nbor<list_end; nbor+=nbor_pitch) {
      int j=*nbor;
      j &= NEIGHMASK;
      numtyp4 jx=x_[j];
      int jtype=jx.w;
      int mtype=itype+jtype;
      
      if (form[mtype]>=form_low && form[mtype]<=form_high) {
        // Compute r12;
        numtyp rsq=jx.x-ix.x;
        rsq*=rsq;
        numtyp t=jx.y-ix.y;
        rsq+=t*t;
        t=jx.z-ix.z;
        rsq+=t*t;

        if (rsq<cutsq[mtype]) {
          *packed=j;
          packed+=nbor_pitch;
          newj++;
        }
      }
    }
    dev_nbor[ii+nbor_pitch]=newj;
  }
}