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fix bug of max_nbor_size usage #393

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Merged
amcadmus merged 1 commit into from
Mar 3, 2021
Merged

fix bug of max_nbor_size usage #393

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19 changes: 15 additions & 4 deletions source/op/descrpt_se_a_multi_device.cc
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Original file line number Diff line number Diff line change
Expand Up @@ -21,6 +21,8 @@ REGISTER_OP("DescrptSeA")
.Output("nlist: int32");
// only sel_a and rcut_r uesd.

#define GPU_MAX_NBOR_SIZE 4096

struct DeviceFunctor {
void operator()(const CPUDevice& d, std::string& device) {
device = "CPU";
Expand Down Expand Up @@ -158,14 +160,14 @@ class DescrptSeAOp : public OpKernel {
OP_REQUIRES_OK(context, context->allocate_temp(DT_INT32, int_shape, &int_temp));
Tensor uint64_temp;
TensorShape uint64_shape;
uint64_shape.AddDim(nloc * max_nbor_size * 2);
uint64_shape.AddDim(nloc * GPU_MAX_NBOR_SIZE * 2);
OP_REQUIRES_OK(context, context->allocate_temp(DT_UINT64, uint64_shape, &uint64_temp));

array_int = int_temp.flat<int>().data();
array_longlong = uint64_temp.flat<unsigned long long>().data();

nbor_update(mesh_tensor.flat<int>().data(), static_cast<int>(mesh_tensor.NumElements()));
OP_REQUIRES (context, (max_nbor_size <= 4096), errors::InvalidArgument ("Assert failed, max neighbor size of atom(lammps) " + std::to_string(max_nbor_size) + " is larger than 4096, which currently is not supported by deepmd-kit."));
OP_REQUIRES (context, (max_nbor_size <= GPU_MAX_NBOR_SIZE), errors::InvalidArgument ("Assert failed, max neighbor size of atom(lammps) " + std::to_string(max_nbor_size) + " is larger than 4096, which currently is not supported by deepmd-kit."));
}
else if (device == "CPU") {
memcpy (&ilist, 4 + mesh_tensor.flat<int>().data(), sizeof(int *));
Expand Down Expand Up @@ -267,14 +269,23 @@ class DescrptSeAOp : public OpKernel {
cudaErrcheck(cudaMemcpy(jrange, jrange_host, sizeof(int) * mesh_host[2], cudaMemcpyHostToDevice));
cudaErrcheck(cudaMemcpy(jlist, jlist_host, sizeof(int) * mesh_host[3], cudaMemcpyHostToDevice));

max_nbor_size = 1024;
max_nbor_size = 0;
for(int ii = 0; ii < mesh_host[2]; ii++) {
max_nbor_size = (jrange_host[ii + 1] - jrange_host[ii]) > max_nbor_size ? (jrange_host[ii + 1] - jrange_host[ii]) : max_nbor_size;
}
assert(max_nbor_size <= GPU_MAX_NBOR_SIZE);
if (max_nbor_size <= 1024) {
max_nbor_size = 1024;
}
else if (max_nbor_size <= 2048) {
max_nbor_size = 2048;
}
else {
max_nbor_size = 4096;
}
}
delete [] mesh_host;
}

};

// Register the CPU kernels.
Expand Down
18 changes: 15 additions & 3 deletions source/op/descrpt_se_r_multi_device.cc
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Original file line number Diff line number Diff line change
Expand Up @@ -18,6 +18,8 @@ REGISTER_OP("DescrptSeR")
.Output("rij: T")
.Output("nlist: int32");

#define GPU_MAX_NBOR_SIZE 4096

struct DeviceFunctor {
void operator()(const CPUDevice& d, std::string& device) {
device = "CPU";
Expand Down Expand Up @@ -147,14 +149,14 @@ class DescrptSeROp : public OpKernel {
OP_REQUIRES_OK(context, context->allocate_temp(DT_INT32, int_shape, &int_temp));
Tensor uint64_temp;
TensorShape uint64_shape;
uint64_shape.AddDim(nloc * max_nbor_size * 2);
uint64_shape.AddDim(nloc * GPU_MAX_NBOR_SIZE * 2);
OP_REQUIRES_OK(context, context->allocate_temp(DT_UINT64, uint64_shape, &uint64_temp));

array_int = int_temp.flat<int>().data();
array_longlong = uint64_temp.flat<unsigned long long>().data();

nbor_update(mesh_tensor.flat<int>().data(), static_cast<int>(mesh_tensor.NumElements()));
OP_REQUIRES (context, (max_nbor_size <= 4096), errors::InvalidArgument ("Assert failed, max neighbor size of atom(lammps) " + std::to_string(max_nbor_size) + " is larger than 4096, which currently is not supported by deepmd-kit."));
OP_REQUIRES (context, (max_nbor_size <= GPU_MAX_NBOR_SIZE), errors::InvalidArgument ("Assert failed, max neighbor size of atom(lammps) " + std::to_string(max_nbor_size) + " is larger than 4096, which currently is not supported by deepmd-kit."));
}
else if (device == "CPU") {
memcpy (&ilist, 4 + mesh_tensor.flat<int>().data(), sizeof(int *));
Expand Down Expand Up @@ -256,10 +258,20 @@ class DescrptSeROp : public OpKernel {
cudaErrcheck(cudaMemcpy(jrange, jrange_host, sizeof(int) * mesh_host[2], cudaMemcpyHostToDevice));
cudaErrcheck(cudaMemcpy(jlist, jlist_host, sizeof(int) * mesh_host[3], cudaMemcpyHostToDevice));

max_nbor_size = 1024;
max_nbor_size = 0;
for(int ii = 0; ii < mesh_host[2]; ii++) {
max_nbor_size = (jrange_host[ii + 1] - jrange_host[ii]) > max_nbor_size ? (jrange_host[ii + 1] - jrange_host[ii]) : max_nbor_size;
}
assert(max_nbor_size <= GPU_MAX_NBOR_SIZE);
if (max_nbor_size <= 1024) {
max_nbor_size = 1024;
}
else if (max_nbor_size <= 2048) {
max_nbor_size = 2048;
}
else {
max_nbor_size = 4096;
}
}
delete [] mesh_host;
}
Expand Down