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Synchronize format_nlist_b in CUDA with ROCm #845

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Merged
amcadmus merged 2 commits into from
Jul 15, 2021
Merged

Synchronize format_nlist_b in CUDA with ROCm #845

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54d3894
Update prod_env_mat.cu
BaoHhhhhhan Jul 13, 2021
1c12e80
Update prod_env_mat.cu
BaoHhhhhhan Jul 13, 2021
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59 changes: 41 additions & 18 deletions source/lib/src/cuda/prod_env_mat.cu
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Original file line number Diff line number Diff line change
Expand Up @@ -144,6 +144,29 @@ __global__ void format_nlist_fill_a(
}
}

template<typename FPTYPE>
__global__ void fill_nei_iter(
int * nei_iter_dev,
const FPTYPE * key,
const int nloc,
const int max_nbor_size,
const int sec_size)
{
int row = blockIdx.x;
int col = blockIdx.y * blockDim.x + threadIdx.x;
const FPTYPE * key_out = key + nloc * max_nbor_size + row * max_nbor_size;
int nei_type_cur = -1, nbor_idx_cur = 0;
int nei_type_pre = -1, nbor_idx_pre = 0;
if (col < max_nbor_size && key_out[col] != key_out[max_nbor_size - 1]){
if (col >= 1)
decoding_nbor_info(nei_type_pre, nbor_idx_pre, key_out[col - 1]);
decoding_nbor_info(nei_type_cur, nbor_idx_cur, key_out[col]);
}
if (nei_type_cur != nei_type_pre){
nei_iter_dev[row * sec_size + nei_type_cur] = col;
}
}

template<typename FPTYPE>
__global__ void format_nlist_fill_b(
int * nlist,
Expand All @@ -155,23 +178,19 @@ __global__ void format_nlist_fill_b(
int * nei_iter_dev,
const int max_nbor_size)
{
const unsigned int idx = blockIdx.x * blockDim.x + threadIdx.x;
if(idx >= nloc) {
return;
}

int * row_nlist = nlist + idx * nlist_size;
int * nei_iter = nei_iter_dev + idx * sec_size;
FPTYPE * key_out = key + nloc * max_nbor_size + idx * max_nbor_size;
for (int ii = 0; ii < sec_size; ii++) {
nei_iter[ii] = sec[ii];
}

int nei_type = 0, nbor_idx = 0;
for (unsigned int kk = 0; key_out[kk] != key_out[max_nbor_size - 1]; kk++) {
decoding_nbor_info(nei_type, nbor_idx, key_out[kk]);
if (nei_iter[nei_type] < sec[nei_type + 1]) {
row_nlist[nei_iter[nei_type]++] = nbor_idx;
int row = blockIdx.x;
int col = blockIdx.y * blockDim.x + threadIdx.x;
int * nei_iter = nei_iter_dev + row * sec_size;
FPTYPE * key_out = key + nloc * max_nbor_size + row * max_nbor_size;
int * row_nlist = nlist + row * nlist_size;
if (col < max_nbor_size){
if (key_out[col] != key_out[max_nbor_size - 1]){
int nei_type = 0, nbor_idx = 0;
decoding_nbor_info(nei_type, nbor_idx, key_out[col]);
int out_indx = col - nei_iter[nei_type] + sec[nei_type];
if (out_indx < sec[nei_type + 1]){
row_nlist[out_indx] = nbor_idx;
}
}
}
}
Expand Down Expand Up @@ -473,7 +492,11 @@ void format_nbor_list_gpu_cuda(
coord, type, gpu_inlist, nloc, rcut, i_idx);
}

format_nlist_fill_b<<<nblock, LEN>>> (
fill_nei_iter <<<dim3(nloc, (max_nbor_size + LEN - 1) / LEN) , LEN>>> (
nei_iter,
key, nloc, max_nbor_size, sec.size());

format_nlist_fill_b <<<dim3(nloc, (max_nbor_size + LEN - 1) / LEN), LEN>>> (
nlist,
nnei, nloc, key, sec_dev, sec.size(), nei_iter, max_nbor_size);
}
Expand Down