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speedup ROCm kernel which uses atomicAdd #809

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Merged
amcadmus merged 1 commit into from
Jun 29, 2021
Merged

speedup ROCm kernel which uses atomicAdd #809

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21 changes: 11 additions & 10 deletions source/lib/src/rocm/prod_force.hip.cu
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Original file line number Diff line number Diff line change
Expand Up @@ -51,22 +51,23 @@ __global__ void force_deriv_wrt_neighbors_a(
const int nnei)
{
// idy -> nnei
const unsigned int idx = blockIdx.x * blockDim.x + threadIdx.x;
const unsigned int idy = blockIdx.y;
const unsigned int idx = blockIdx.x;
const unsigned int idy = blockIdx.y * blockDim.x + threadIdx.x;
const unsigned int idz = threadIdx.y;
const unsigned int idw = threadIdx.z;
const int ndescrpt = nnei * 4;
if (idx >= nloc) {
if (idy >= nnei) {
return;
}
// deriv wrt neighbors
int j_idx = nlist[idx * nnei + idy];
if (j_idx < 0) {
return;
}
atomicAdd(
force + j_idx * 3 + idz,
net_deriv[idx * ndescrpt + idy * 4 + idw] * in_deriv[idx * ndescrpt * 3 + (idy * 4 + idw) * 3 + idz]);
FPTYPE force_tmp = 0.f;
for (int idw = 0; idw < 4; ++idw) {
force_tmp += net_deriv[idx * ndescrpt + idy * 4 + idw] * in_deriv[idx * ndescrpt * 3 + (idy * 4 + idw) * 3 + idz];
}
atomicAdd(force + j_idx * 3 + idz, force_tmp);
}

template<typename FPTYPE>
Expand Down Expand Up @@ -117,9 +118,9 @@ namespace deepmd {
net_deriv, in_deriv, ndescrpt);

const int LEN = 64;
const int nblock = (nloc + LEN -1) / LEN;
dim3 block_grid(nblock, nnei);
dim3 thread_grid(LEN, 3, 4);
const int nblock = (nnei + LEN - 1) / LEN;
dim3 block_grid(nloc, nblock);
dim3 thread_grid(LEN, 3);
hipLaunchKernelGGL(force_deriv_wrt_neighbors_a, block_grid, thread_grid, 0, 0,
force,
net_deriv, in_deriv, nlist, nloc, nnei);
Expand Down
24 changes: 11 additions & 13 deletions source/lib/src/rocm/prod_virial.hip.cu
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Original file line number Diff line number Diff line change
Expand Up @@ -46,24 +46,22 @@ __global__ void virial_deriv_wrt_neighbors_a(
// idz = dd0 * 3 + dd1
// dd0 = idz / 3
// dd1 = idz % 3
const unsigned int idx = blockIdx.x * blockDim.x + threadIdx.x;
const unsigned int idy = blockIdx.y;
const unsigned int idx = blockIdx.x;
const unsigned int idy = blockIdx.y * blockDim.x + threadIdx.x;
const unsigned int idz = threadIdx.y;
const unsigned int idw = threadIdx.z;
const int ndescrpt = nnei * 4;
if (idx >= nloc) {
if (idy >= nnei) {
return;
}
int j_idx = nlist[idx * nnei + idy];
if (j_idx < 0) {
return;
}
// atomicAdd(
// virial + idz,
// net_deriv[idx * ndescrpt + idy * 4 + idw] * rij[idx * nnei * 3 + idy * 3 + idz / 3] * in_deriv[idx * ndescrpt * 3 + (idy * 4 + idw) * 3 + idz % 3]);
atomicAdd(
atom_virial + j_idx * 9 + idz,
net_deriv[idx * ndescrpt + idy * 4 + idw] * rij[idx * nnei * 3 + idy * 3 + idz % 3] * in_deriv[idx * ndescrpt * 3 + (idy * 4 + idw) * 3 + idz / 3]);
FPTYPE virial_tmp = 0.f;
for (int idw = 0; idw < 4; ++idw) {
virial_tmp += net_deriv[idx * ndescrpt + idy * 4 + idw] * rij[idx * nnei * 3 + idy * 3 + idz % 3] * in_deriv[idx * ndescrpt * 3 + (idy * 4 + idw) * 3 + idz / 3];
}
atomicAdd(atom_virial + j_idx * 9 + idz, virial_tmp);
}

template<typename FPTYPE>
Expand Down Expand Up @@ -123,9 +121,9 @@ void prod_virial_a_gpu_rocm(
0.0, sizeof(FPTYPE) * 9 * nall));

const int LEN = 16;
int nblock = (nloc + LEN -1) / LEN;
dim3 block_grid(nblock, nnei);
dim3 thread_grid(LEN, 9, 4);
int nblock = (nnei + LEN -1) / LEN;
dim3 block_grid(nloc, nblock);
dim3 thread_grid(LEN, 9);
// compute virial of a frame
hipLaunchKernelGGL(virial_deriv_wrt_neighbors_a, block_grid, thread_grid, 0, 0,
virial, atom_virial,
Expand Down