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Small changes in buildNeighbor to initialize the bincount list and other arrays only once

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Martin Bauernfeind 2022-07-13 14:42:34 +02:00
parent 5a6d1851ed
commit fb304f240b
1 changed files with 32 additions and 28 deletions
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38
src/neighbor.cu
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@ -194,6 +194,17 @@ static int nstencil; // # of bins in stencil
static int* stencil; // stencil list of bin offsets
static MD_FLOAT binsizex, binsizey, binsizez;
static int* c_stencil = NULL;
static int* c_resize_needed = NULL;
static int* c_new_maxneighs = NULL;
static Binning c_binning{
.mbins = 0;
.atoms_per_bin = 0;
.bincount = NULL;
.bins = 0;
};
static int coord2bin(MD_FLOAT, MD_FLOAT , MD_FLOAT);
static MD_FLOAT bindist(int, int, int);
@ -568,12 +579,6 @@ void binatoms_cuda(Atom* c_atom, Binning* c_binning, int* c_resize_needed, Neigh
{
int nall = c_atom->Nlocal + c_atom->Nghost;
int resize = 1;
if(c_binning->bincount == NULL){
checkCUDAError("binatoms_cuda c_binning->bincount malloc", cudaMalloc((void**)(&c_binning->bincount), c_binning->mbins * sizeof(int)) );
}
if(c_binning->bins == NULL){
checkCUDAError("binatoms_cuda c_binning->bins malloc", cudaMalloc((void**)(&c_binning->bins), c_binning->mbins * c_binning->atoms_per_bin * sizeof(int)) );
}
const int num_blocks = ceil((float)nall / (float)threads_per_block);
@ -611,16 +616,18 @@ void buildNeighbor_cuda(Atom *atom, Neighbor *neighbor, Atom *c_atom, Neighbor *
cudaProfilerStart();
/* upload stencil */
int* c_stencil;
// TODO move this to be done once at the start
// TODO move all of this initialization into its own method
if(c_stencil == NULL){
checkCUDAError( "buildNeighbor c_n_stencil malloc", cudaMalloc((void**)&c_stencil, nstencil * sizeof(int)) );
checkCUDAError( "buildNeighbor c_n_stencil memcpy", cudaMemcpy(c_stencil, stencil, nstencil * sizeof(int), cudaMemcpyHostToDevice ));
}
Binning c_binning;
if(c_binning.mbins == 0){
c_binning.mbins = mbins;
c_binning.atoms_per_bin = atoms_per_bin;
checkCUDAError( "buildNeighbor c_binning->bincount malloc", cudaMalloc((void**)&(c_binning.bincount), mbins * sizeof(int)) );
checkCUDAError( "buildNeighbor c_binning->bincount malloc", cudaMalloc((void**)&(c_binning.bincount), c_binning.mbins * sizeof(int)) );
checkCUDAError( "buidlNeighbor c_binning->bins malloc", cudaMalloc((void**)&(c_binning.bins), c_binning.mbins * c_binning.atoms_per_bin * sizeof(int)) );
}
Neighbor_params np{
.xprd = xprd,
@ -640,14 +647,16 @@ void buildNeighbor_cuda(Atom *atom, Neighbor *neighbor, Atom *c_atom, Neighbor *
.mbinz = mbinz
};
int* c_resize_needed;
if(c_resize_needed == NULL){
checkCUDAError("buildNeighbor c_resize_needed malloc", cudaMalloc((void**)&c_resize_needed, sizeof(int)) );
}
/* bin local & ghost atoms */
binatoms_cuda(c_atom, &c_binning, c_resize_needed, &np, num_threads_per_block);
int* c_new_maxneighs;
if(c_new_maxneighs == NULL){
checkCUDAError("c_new_maxneighs malloc", cudaMalloc((void**)&c_new_maxneighs, sizeof(int) ));
}
int resize = 1;
@ -701,10 +710,5 @@ void buildNeighbor_cuda(Atom *atom, Neighbor *neighbor, Atom *c_atom, Neighbor *
neighbor->maxneighs = c_neighbor->maxneighs;
cudaProfilerStop();
cudaFree(c_new_maxneighs);
cudaFree(c_stencil);
cudaFree(c_binning.bincount);
cudaFree(c_binning.bins);
}
}