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lammps/lib/gpu/lal_ellipsoid_nbor.cu
5af93163abe3lammm-master-deprecated

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lal_ellipsoid_nbor.cu
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// **************************************************************************
// 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;
}
}
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