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lammps/lib/cuda/neighbor_kernel.cu
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neighbor_kernel.cu
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/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
Original Version:
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
See the README file in the top-level LAMMPS directory.
-----------------------------------------------------------------------
USER-CUDA Package and associated modifications:
https://sourceforge.net/projects/lammpscuda/
Christian Trott, christian.trott@tu-ilmenau.de
Lars Winterfeld, lars.winterfeld@tu-ilmenau.de
Theoretical Physics II, University of Technology Ilmenau, Germany
See the README file in the USER-CUDA directory.
This software is distributed under the GNU General Public License.
------------------------------------------------------------------------- */
#define SBBITS 30
__global__ void Binning_Kernel(int* binned_id,int bin_nmax,int bin_dim_x,int bin_dim_y,int bin_dim_z,
CUDA_FLOAT rez_bin_size_x,CUDA_FLOAT rez_bin_size_y,CUDA_FLOAT rez_bin_size_z)
{
int i = (blockIdx.x * gridDim.y + blockIdx.y) * blockDim.x + threadIdx.x;
/*int* bin_count=(int*) _buffer;
bin_count=bin_count+20;
CUDA_FLOAT* binned_x=(CUDA_FLOAT*)(bin_count+bin_dim_x*bin_dim_y*bin_dim_z);*/
CUDA_FLOAT* binned_x=(CUDA_FLOAT*) _buffer;
binned_x = &binned_x[2];
int* bin_count=(int*) &binned_x[3*bin_dim_x*bin_dim_y*bin_dim_z*bin_nmax];
if(i < _nall)
{
// copy atom position from global device memory to local register
// in this 3 steps to get as much coalesced access as possible
X_FLOAT* my_x = _x + i;
CUDA_FLOAT x_i = *my_x; my_x += _nmax;
CUDA_FLOAT y_i = *my_x; my_x += _nmax;
CUDA_FLOAT z_i = *my_x;
// calculate flat bin index
int bx=__float2int_rd(rez_bin_size_x * (x_i - _sublo[0]))+2;
int by=__float2int_rd(rez_bin_size_y * (y_i - _sublo[1]))+2;
int bz=__float2int_rd(rez_bin_size_z * (z_i - _sublo[2]))+2;
bx-=bx*negativCUDA(1.0f*bx);
bx-=(bx-bin_dim_x+1)*negativCUDA(1.0f*bin_dim_x-1.0f-1.0f*bx);
by-=by*negativCUDA(1.0f*by);
by-=(by-bin_dim_y+1)*negativCUDA(1.0f*bin_dim_y-1.0f-1.0f*by);
bz-=bz*negativCUDA(1.0f*bz);
bz-=(bz-bin_dim_z+1)*negativCUDA(1.0f*bin_dim_z-1.0f-1.0f*bz);
const unsigned j = bin_dim_z * ( bin_dim_y *bx+by)+bz;
// add new atom to bin, get bin-array position
const unsigned k = atomicAdd(& bin_count[j], 1);
if(k < bin_nmax)
{
binned_id [bin_nmax * j + k] = i;
binned_x [3 * bin_nmax * j + k] = x_i;
binned_x [3 * bin_nmax * j + k + bin_nmax] = y_i;
binned_x [3 * bin_nmax * j + k + 2*bin_nmax] = z_i;
}
else
{ // normally, this should not happen:
int errorn=atomicAdd((int*) _buffer, 1);
MYEMUDBG( printf("# CUDA: Binning_Kernel: WARNING: atom %i ignored, no place left in bin %u\n", i, j); )
}
}
}
__device__ inline int exclusion(int &i, int &j, int &itype, int &jtype)
{
int m;
if (_nex_type)
if( _ex_type[itype * _cuda_ntypes + jtype]) return 1;
if (_nex_group) {
for (m = 0; m < _nex_group; m++) {
if (_mask[i] & _ex1_bit[m] && _mask[j] & _ex2_bit[m]) return 1;
if (_mask[i] & _ex2_bit[m] && _mask[j] & _ex1_bit[m]) return 1;
}
}
if (_nex_mol) {
if(_molecule[i] == _molecule[j])
for (m = 0; m < _nex_mol; m++)
if (_mask[i] & _ex_mol_bit[m] && _mask[j] & _ex_mol_bit[m] ) return 1;
}
return 0;
}
extern __shared__ CUDA_FLOAT shared[];
__device__ inline int find_special(int3 &n, int* list,int & tag,int3 flag)
{
int k=n.z;
for (int l = 0; l < n.z; l++) k = ((list[l] == tag)?l:k);
return k<n.x ? flag.x : (k<n.y? flag.y : (k<n.z?flag.z:0));
}
template <const unsigned int exclude>
__global__ void NeighborBuildFullBin_Kernel(int* binned_id,int bin_nmax,int bin_dim_x,int bin_dim_y,CUDA_FLOAT globcutoff,int block_style, bool neighall)
{
int natoms = neighall?_nall:_nlocal;
//const bool domol=false;
int bin_dim_z=gridDim.y;
CUDA_FLOAT* binned_x=(CUDA_FLOAT*) _buffer;
binned_x = &binned_x[2];
int* bin_count=(int*) &binned_x[3*bin_dim_x*bin_dim_y*bin_dim_z*bin_nmax];
int bin = __mul24(gridDim.y,blockIdx.x)+blockIdx.y;
int bin_x = blockIdx.x/bin_dim_y;
int bin_y = blockIdx.x-bin_x*bin_dim_y;
int bin_z = blockIdx.y;
int bin_c = bin_count[bin];
CUDA_FLOAT cut;
if(globcutoff>0)
cut = globcutoff;
int i=_nall;
CUDA_FLOAT* my_x;
CUDA_FLOAT x_i,y_i,z_i;
for(int actOffset=0; actOffset<bin_c; actOffset+=blockDim.x){
int actIdx=threadIdx.x+actOffset;
CUDA_FLOAT* other_x=shared;
int* other_id=(int*) &other_x[3*blockDim.x];
if(actIdx < bin_c)
{
i = binned_id[__mul24(bin,bin_nmax)+actIdx];
my_x = binned_x + __mul24(__mul24(bin,3),bin_nmax)+actIdx;
x_i = *my_x; my_x += bin_nmax;
y_i = *my_x; my_x += bin_nmax;
z_i = *my_x;
}
else
i=2*_nall;
__syncthreads();
int jnum=0;
int itype;
if(i<natoms)
{
jnum = 0;
_ilist[i]=i;
itype = _type[i];
}
//__syncthreads();
for(int otherActOffset=0; otherActOffset<bin_c; otherActOffset+=blockDim.x){
int otherActIdx=threadIdx.x+otherActOffset;
if(otherActIdx<bin_c)
{
if(otherActOffset==actOffset)
{
other_id[threadIdx.x]=i;
other_x[threadIdx.x] = x_i;
other_x[threadIdx.x+blockDim.x] = y_i;
other_x[threadIdx.x+2*blockDim.x] = z_i;
}
else
{
other_id[threadIdx.x] = binned_id[__mul24(bin,bin_nmax)+otherActIdx];
my_x = binned_x + __mul24(__mul24(bin,3),bin_nmax)+otherActIdx;
other_x[threadIdx.x] = *my_x; my_x += bin_nmax;
other_x[threadIdx.x+blockDim.x] = *my_x; my_x += bin_nmax;
other_x[threadIdx.x+__mul24(2,blockDim.x)] = *my_x;
}
}
__syncthreads();
int kk=threadIdx.x;
for(int k = 0; k < MIN(bin_c-otherActOffset,blockDim.x); ++k)
{
if(i<natoms)
{
kk++;
kk=kk<MIN(bin_c-otherActOffset,blockDim.x)?kk:0;
int j = other_id[kk];
if(exclude && exclusion(i,j,itype,_type[j])) continue;
if(globcutoff<0)
{
int jtype = _type[j];
cut = _cutneighsq[itype * _cuda_ntypes + jtype];
}
CUDA_FLOAT delx = x_i - other_x[kk];
CUDA_FLOAT dely = y_i - other_x[kk+blockDim.x];
CUDA_FLOAT delz = z_i - other_x[kk+2*blockDim.x];
CUDA_FLOAT rsq = delx*delx + dely*dely + delz*delz;
if(rsq <= cut && i != j)
{
if(jnum<_maxneighbors){
if(block_style)
_neighbors[i*_maxneighbors+jnum]= j;
else
_neighbors[i+jnum*natoms]= j;
}
++jnum;
}
}
}
__syncthreads();
}
for(int obin_x=bin_x-1;obin_x<bin_x+2;obin_x++)
for(int obin_y=bin_y-1;obin_y<bin_y+2;obin_y++)
for(int obin_z=bin_z-1;obin_z<bin_z+2;obin_z++)
{
if(obin_x<0||obin_y<0||obin_z<0) continue;
if(obin_x>=bin_dim_x||obin_y>=bin_dim_y||obin_z>=bin_dim_z) continue;
int other_bin=bin_dim_z * ( bin_dim_y * obin_x + obin_y) + obin_z;
if(other_bin==bin) continue;
int obin_c=bin_count[other_bin];
for(int otherActOffset=0; otherActOffset<obin_c; otherActOffset+=blockDim.x){
int otherActIdx=otherActOffset+threadIdx.x;
if(threadIdx.x < MIN(blockDim.x,obin_c-otherActOffset))
{
other_id[threadIdx.x] = binned_id[__mul24(other_bin,bin_nmax)+otherActIdx];
my_x = binned_x + __mul24(__mul24(other_bin,3),bin_nmax)+otherActIdx;
other_x[threadIdx.x] = *my_x; my_x += bin_nmax;
other_x[threadIdx.x+blockDim.x] = *my_x; my_x += bin_nmax;
other_x[threadIdx.x+2*blockDim.x] = *my_x;
}
__syncthreads();
for(int k = 0; k < MIN(blockDim.x,obin_c-otherActOffset); ++k)
{
if(i<natoms)
{
int j = other_id[k];
if(exclude && exclusion(i,j,itype,_type[j])) continue;
if(globcutoff<0)
{
int jtype = _type[j];
cut = _cutneighsq[itype * _cuda_ntypes + jtype];
}
CUDA_FLOAT delx = x_i - other_x[k];
CUDA_FLOAT dely = y_i - other_x[k+blockDim.x];
CUDA_FLOAT delz = z_i - other_x[k+2*blockDim.x];
CUDA_FLOAT rsq = delx*delx + dely*dely + delz*delz;
if(rsq <= cut && i != j)
{
if(jnum<_maxneighbors)
{
if(block_style)
_neighbors[i*_maxneighbors+jnum]= j;
else
_neighbors[i+jnum*natoms]= j;
}
++jnum;
}
}
}
__syncthreads();
}
}
if(jnum > _maxneighbors) ((int*)_buffer)[0] = -jnum;
if(i<natoms)
_numneigh[i] = jnum;
}
}
__global__ void FindSpecial(int block_style)
{
int ii = (blockIdx.x*gridDim.y+blockIdx.y)*blockDim.x+threadIdx.x;
int which;
int tag_mask=0;
int3 spec_flag;
int3 mynspecial = {0,0,1};
if(ii>=_nlocal) return;
int special_id[CUDA_MAX_NSPECIAL];
int i = _ilist[ii];
if(i>=_nlocal) return;
int jnum = _numneigh[i];
if (_special_flag[1] == 0) spec_flag.x = -1;
else if (_special_flag[1] == 1) spec_flag.x = 0;
else spec_flag.x = 1;
if (_special_flag[2] == 0) spec_flag.y = -1;
else if (_special_flag[2] == 1) spec_flag.y = 0;
else spec_flag.y = 2;
if (_special_flag[3] == 0) spec_flag.z = -1;
else if (_special_flag[3] == 1) spec_flag.z = 0;
else spec_flag.z = 3;
mynspecial.x=_nspecial[i];
mynspecial.y=_nspecial[i+_nmax];
mynspecial.z=_nspecial[i+2*_nmax];
if(i<_nlocal)
{
int* list = &_special[i];
for(int k=0;k<mynspecial.z;k++)
{
special_id[k]=list[k*_nmax];
tag_mask = tag_mask|special_id[k];
}
}
for(int k=0;k<MIN(jnum,_maxneighbors);k++)
{
int j;
if(block_style)
j = _neighbors[i*_maxneighbors+k];
else
j = _neighbors[i+k*_nlocal];
int tag_j=_tag[j];
which=0;
if((tag_mask&tag_j)==tag_j)
{
which = find_special(mynspecial,special_id,tag_j,spec_flag);
if(which>0)
{
if(block_style)
_neighbors[i*_maxneighbors+k]=j ^ (which << SBBITS);
else
_neighbors[i+k*_nlocal]=j ^ (which << SBBITS);
}
else if(which<0)
{
if(block_style)
_neighbors[i*_maxneighbors+k]=_neighbors[i*_maxneighbors+jnum-1];
else
_neighbors[i+k*_nlocal]=_neighbors[i+(jnum-1)*_nlocal];
jnum--;
k--;
}
}
}
_numneigh[i]=jnum;
}
__global__ void NeighborBuildFullBin_OverlapComm_Kernel(int* binned_id,int bin_nmax,int bin_dim_x,int bin_dim_y,CUDA_FLOAT globcutoff,int block_style)
{
int bin_dim_z=gridDim.y;
CUDA_FLOAT* binned_x=(CUDA_FLOAT*) _buffer;
binned_x = &binned_x[2];
int* bin_count=(int*) &binned_x[3*bin_dim_x*bin_dim_y*bin_dim_z*bin_nmax];
int bin = __mul24(gridDim.y,blockIdx.x)+blockIdx.y;
int bin_x = blockIdx.x/bin_dim_y;
int bin_y = blockIdx.x-bin_x*bin_dim_y;
int bin_z = blockIdx.y;
int bin_c = bin_count[bin];
CUDA_FLOAT cut;
if(globcutoff>0)
cut = globcutoff;
int i=_nall;
CUDA_FLOAT* my_x;
CUDA_FLOAT x_i,y_i,z_i;
for(int actOffset=0; actOffset<bin_c; actOffset+=blockDim.x){
int actIdx=threadIdx.x+actOffset;
CUDA_FLOAT* other_x=shared;
int* other_id=(int*) &other_x[3*blockDim.x];
if(actIdx < bin_c)
{
i = binned_id[__mul24(bin,bin_nmax)+actIdx];
my_x = binned_x + __mul24(__mul24(bin,3),bin_nmax)+actIdx;
x_i = *my_x; my_x += bin_nmax;
y_i = *my_x; my_x += bin_nmax;
z_i = *my_x;
}
else
i=2*_nall;
__syncthreads();
int jnum=0;
int jnum_border=0;
int jnum_inner=0;
int i_border=-1;
int itype;
if(i<_nlocal)
{
jnum = 0;
_ilist[i]=i;
itype = _type[i];
}
__syncthreads();
for(int otherActOffset=0; otherActOffset<bin_c; otherActOffset+=blockDim.x){
int otherActIdx=threadIdx.x+otherActOffset;
if(otherActIdx<bin_c)
{
if(otherActOffset==actOffset)
{
other_id[threadIdx.x]=i;
other_x[threadIdx.x] = x_i;
other_x[threadIdx.x+blockDim.x] = y_i;
other_x[threadIdx.x+2*blockDim.x] = z_i;
}
else
{
other_id[threadIdx.x] = binned_id[__mul24(bin,bin_nmax)+otherActIdx];
my_x = binned_x + __mul24(__mul24(bin,3),bin_nmax)+otherActIdx;
other_x[threadIdx.x] = *my_x; my_x += bin_nmax;
other_x[threadIdx.x+blockDim.x] = *my_x; my_x += bin_nmax;
other_x[threadIdx.x+__mul24(2,blockDim.x)] = *my_x;
}
}
__syncthreads();
int kk=threadIdx.x;
for(int k = 0; k < MIN(bin_c-otherActOffset,blockDim.x); ++k)
{
if(i<_nlocal)
{
kk++;
kk=kk<MIN(bin_c-otherActOffset,blockDim.x)?kk:0;
int j = other_id[kk];
if(globcutoff<0)
{
int jtype = _type[j];
cut = _cutneighsq[itype * _cuda_ntypes + jtype];
}
CUDA_FLOAT delx = x_i - other_x[kk];
CUDA_FLOAT dely = y_i - other_x[kk+blockDim.x];
CUDA_FLOAT delz = z_i - other_x[kk+2*blockDim.x];
CUDA_FLOAT rsq = delx*delx + dely*dely + delz*delz;
if(rsq <= cut && i != j)
{
if((j>=_nlocal)&&(i_border<0))
i_border=atomicAdd(_inum_border,1);
if(jnum<_maxneighbors)
{
if(block_style)
{
_neighbors[i*_maxneighbors+jnum]= j;
if(j>=_nlocal)
{_neighbors_border[i_border*_maxneighbors+jnum_border]=j;}
else
{_neighbors_inner[i*_maxneighbors+jnum_inner]=j;}
}
else
{
_neighbors[i+jnum*_nlocal]=j;
if(j>=_nlocal)
{_neighbors_border[i_border+jnum_border*_nlocal]=j;}
else
{_neighbors_inner[i+jnum_inner*_nlocal]=j;}
}
}
++jnum;
if(j>=_nlocal)
jnum_border++;
else
jnum_inner++;
}
}
}
__syncthreads();
}
for(int obin_x=bin_x-1;obin_x<bin_x+2;obin_x++)
for(int obin_y=bin_y-1;obin_y<bin_y+2;obin_y++)
for(int obin_z=bin_z-1;obin_z<bin_z+2;obin_z++)
{
if(obin_x<0||obin_y<0||obin_z<0) continue;
if(obin_x>=bin_dim_x||obin_y>=bin_dim_y||obin_z>=bin_dim_z) continue;
int other_bin=bin_dim_z * ( bin_dim_y * obin_x + obin_y) + obin_z;
if(other_bin==bin) continue;
int obin_c=bin_count[other_bin];
for(int otherActOffset=0; otherActOffset<obin_c; otherActOffset+=blockDim.x){
int otherActIdx=otherActOffset+threadIdx.x;
if(threadIdx.x < MIN(blockDim.x,obin_c-otherActOffset))
{
other_id[threadIdx.x] = binned_id[__mul24(other_bin,bin_nmax)+otherActIdx];
my_x = binned_x + __mul24(__mul24(other_bin,3),bin_nmax)+otherActIdx;
other_x[threadIdx.x] = *my_x; my_x += bin_nmax;
other_x[threadIdx.x+blockDim.x] = *my_x; my_x += bin_nmax;
other_x[threadIdx.x+2*blockDim.x] = *my_x;
}
__syncthreads();
for(int k = 0; k < MIN(blockDim.x,obin_c-otherActOffset); ++k)
{
if(i<_nlocal)
{
int j = other_id[k];
if(globcutoff<0)
{
int jtype = _type[j];
cut = _cutneighsq[itype * _cuda_ntypes + jtype];
}
CUDA_FLOAT delx = x_i - other_x[k];
CUDA_FLOAT dely = y_i - other_x[k+blockDim.x];
CUDA_FLOAT delz = z_i - other_x[k+2*blockDim.x];
CUDA_FLOAT rsq = delx*delx + dely*dely + delz*delz;
if(rsq <= cut && i != j)
{
if((j>=_nlocal)&&(i_border<0))
i_border=atomicAdd(_inum_border,1);
if(jnum<_maxneighbors)
{
if(block_style)
{
_neighbors[i*_maxneighbors+jnum]= j;
if(j>=_nlocal)
{_neighbors_border[i_border*_maxneighbors+jnum_border]=j;}
else
{_neighbors_inner[i*_maxneighbors+jnum_inner]=j;}
}
else
{
_neighbors[i+jnum*_nlocal]=j;
if(j>=_nlocal)
{_neighbors_border[i_border+jnum_border*_nlocal]=j;}
else
{_neighbors_inner[i+jnum_inner*_nlocal]=j;}
}
}
++jnum;
if(j>=_nlocal)
jnum_border++;
else
jnum_inner++;
}
}
}
__syncthreads();
}
}
if(jnum > _maxneighbors) ((int*)_buffer)[0] = -jnum;
if(i<_nlocal)
{
_numneigh[i] = jnum;
_numneigh_inner[i] = jnum_inner;
if(i_border>=0) _numneigh_border[i_border] = jnum_border;
if(i_border>=0) _ilist_border[i_border] = i;
}
}
}
__global__ void NeighborBuildFullNsq_Kernel()
{
int i = (blockIdx.x * gridDim.y + blockIdx.y) * blockDim.x + threadIdx.x;
int* buffer = (int*) _buffer;
if(i < _nlocal)
{
X_FLOAT* my_x = _x + i;
CUDA_FLOAT x_i = *my_x; my_x += _nmax;
CUDA_FLOAT y_i = *my_x; my_x += _nmax;
CUDA_FLOAT z_i = *my_x;
int jnum = 0;
int* jlist = _firstneigh[i];
_ilist[i]=i;
int itype = _type[i];
__syncthreads();
for(int j = 0; j < _nall; ++j)
{
my_x = _x + j;
CUDA_FLOAT x_j = *my_x; my_x += _nmax;
CUDA_FLOAT y_j = *my_x; my_x += _nmax;
CUDA_FLOAT z_j = *my_x;
CUDA_FLOAT delx = x_i - x_j;
CUDA_FLOAT dely = y_i - y_j;
CUDA_FLOAT delz = z_i - z_j;
CUDA_FLOAT rsq = delx*delx + dely*dely + delz*delz;
int jtype = _type[j];
if(rsq <= _cutneighsq[itype * _cuda_ntypes + jtype] && i != j)
{
if(jnum<_maxneighbors)
jlist[jnum] = j;
if(i==151) ((int*)_buffer)[jnum+2]=j;
++jnum;
}
__syncthreads();
}
if(jnum > _maxneighbors) buffer[0] = 0;
_numneigh[i] = jnum;
if(i==151) ((int*)_buffer)[1]=jnum;
}
}
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