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update sponge

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pull/13096/head
zhangxinfeng3 4 years ago
parent 769243673a
commit cdbe50af9e
41 changed files with 161 additions and 115 deletions
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13
mindspore/ccsrc/backend/kernel_compiler/gpu/cuda_impl/sponge/angle/angle_atom_energy_impl.cu
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@ -47,9 +47,10 @@ __global__ void AngleAtomEnergyKernel(int angle_numbers, const UNSIGNED_INT_VECT
} }
} }
void AngleAtomEnergy(int angle_numbers, const int *uint_crd_f, const float *scaler_f, const int *atom_a, void AngleAtomEnergy(int angle_numbers, int atom_numbers, const int *uint_crd_f, const float *scaler_f,
const int *atom_b, const int *atom_c, const float *angle_k, const float *angle_theta0, float *ene, const int *atom_a, const int *atom_b, const int *atom_c, const float *angle_k,
cudaStream_t stream) { const float *angle_theta0, float *ene, cudaStream_t stream) {
Reset_List<<<ceilf(static_cast<float>(atom_numbers) / 128), 128>>>(atom_numbers, ene, 0.);
size_t thread_per_block = 128; size_t thread_per_block = 128;
size_t block_per_grid = ceilf(static_cast<float>(angle_numbers) / 128); size_t block_per_grid = ceilf(static_cast<float>(angle_numbers) / 128);
UNSIGNED_INT_VECTOR *uint_crd = UNSIGNED_INT_VECTOR *uint_crd =
@ -60,6 +61,6 @@ void AngleAtomEnergy(int angle_numbers, const int *uint_crd_f, const float *scal
atom_b, atom_c, angle_k, angle_theta0, ene); atom_b, atom_c, angle_k, angle_theta0, ene);
return; return;
} }
void AngleAtomEnergy(int angle_numbers, const int *uint_crd_f, const float *scaler_f, const int *atom_a, void AngleAtomEnergy(int angle_numbers, int atom_numbers, const int *uint_crd_f, const float *scaler_f,
const int *atom_b, const int *atom_c, const float *angle_k, const float *angle_theta0, float *ene, const int *atom_a, const int *atom_b, const int *atom_c, const float *angle_k,
cudaStream_t stream); const float *angle_theta0, float *ene, cudaStream_t stream);

6
mindspore/ccsrc/backend/kernel_compiler/gpu/cuda_impl/sponge/angle/angle_atom_energy_impl.cuh
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@ -20,7 +20,7 @@
#include <curand_kernel.h> #include <curand_kernel.h>
#include "runtime/device/gpu/cuda_common.h" #include "runtime/device/gpu/cuda_common.h"
void AngleAtomEnergy(int angle_numbers, const int *uint_crd_f, const float *scaler_f, const int *atom_a, void AngleAtomEnergy(int angle_numbers, int atom_numbers, const int *uint_crd_f, const float *scaler_f,
const int *atom_b, const int *atom_c, const float *angle_k, const float *angle_theta0, float *ene, const int *atom_a, const int *atom_b, const int *atom_c, const float *angle_k,
cudaStream_t stream); const float *angle_theta0, float *ene, cudaStream_t stream);
#endif #endif

11
mindspore/ccsrc/backend/kernel_compiler/gpu/cuda_impl/sponge/angle/angle_force_impl.cu
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@ -66,8 +66,10 @@ __global__ void AngleForceKernel(int angle_numbers, const UNSIGNED_INT_VECTOR *u
} }
} }
void AngleForce(int angle_numbers, const int *uint_crd_f, const float *scaler_f, const int *atom_a, const int *atom_b, void AngleForce(int angle_numbers, int atom_numbers, const int *uint_crd_f, const float *scaler_f, const int *atom_a,
const int *atom_c, const float *angle_k, const float *angle_theta0, float *frc_f, cudaStream_t stream) { const int *atom_b, const int *atom_c, const float *angle_k, const float *angle_theta0, float *frc_f,
cudaStream_t stream) {
Reset_List<<<ceilf(static_cast<float>(3. * atom_numbers) / 128), 128>>>(3 * atom_numbers, frc_f, 0.);
size_t thread_per_block = 128; size_t thread_per_block = 128;
size_t block_per_grid = ceilf(static_cast<float>(angle_numbers) / 128); size_t block_per_grid = ceilf(static_cast<float>(angle_numbers) / 128);
UNSIGNED_INT_VECTOR *uint_crd = UNSIGNED_INT_VECTOR *uint_crd =
@ -79,5 +81,6 @@ void AngleForce(int angle_numbers, const int *uint_crd_f, const float *scaler_f,
atom_c, angle_k, angle_theta0, frc); atom_c, angle_k, angle_theta0, frc);
return; return;
} }
void AngleForce(int angle_numbers, const int *uint_crd_f, const float *scaler_f, const int *atom_a, const int *atom_b, void AngleForce(int angle_numbers, int atom_numbers, const int *uint_crd_f, const float *scaler_f, const int *atom_a,
const int *atom_c, const float *angle_k, const float *angle_theta0, float *frc_f, cudaStream_t stream); const int *atom_b, const int *atom_c, const float *angle_k, const float *angle_theta0, float *frc_f,
cudaStream_t stream);

5
mindspore/ccsrc/backend/kernel_compiler/gpu/cuda_impl/sponge/angle/angle_force_impl.cuh
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@ -20,6 +20,7 @@
#include <curand_kernel.h> #include <curand_kernel.h>
#include "runtime/device/gpu/cuda_common.h" #include "runtime/device/gpu/cuda_common.h"
void AngleForce(int angle_numbers, const int *uint_crd_f, const float *scaler_f, const int *atom_a, const int *atom_b, void AngleForce(int angle_numbers, int atom_numbers, const int *uint_crd_f, const float *scaler_f, const int *atom_a,
const int *atom_c, const float *angle_k, const float *angle_theta0, float *frc_f, cudaStream_t stream); const int *atom_b, const int *atom_c, const float *angle_k, const float *angle_theta0, float *frc_f,
cudaStream_t stream);
#endif #endif

13
mindspore/ccsrc/backend/kernel_compiler/gpu/cuda_impl/sponge/angle/angle_force_with_atom_energy_impl.cu
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@ -70,9 +70,10 @@ __global__ void AngleForceWithAtomEnergyKernel(int angle_numbers, const UNSIGNED
} }
} }
void AngleForceWithAtomEnergy(int angle_numbers, const int *uint_crd_f, const float *scaler_f, const int *atom_a, void AngleForceWithAtomEnergy(int angle_numbers, int atom_numbers, const int *uint_crd_f, const float *scaler_f,
const int *atom_b, const int *atom_c, const float *angle_k, const float *angle_theta0, const int *atom_a, const int *atom_b, const int *atom_c, const float *angle_k,
float *frc_f, float *ene, cudaStream_t stream) { const float *angle_theta0, float *frc_f, float *ene, cudaStream_t stream) {
Reset_List<<<ceilf(static_cast<float>(3. * atom_numbers) / 128), 128>>>(3 * atom_numbers, frc_f, 0.);
size_t thread_per_block = 128; size_t thread_per_block = 128;
size_t block_per_grid = ceilf(static_cast<float>(angle_numbers) / 128); size_t block_per_grid = ceilf(static_cast<float>(angle_numbers) / 128);
UNSIGNED_INT_VECTOR *uint_crd = UNSIGNED_INT_VECTOR *uint_crd =
@ -84,6 +85,6 @@ void AngleForceWithAtomEnergy(int angle_numbers, const int *uint_crd_f, const fl
angle_numbers, uint_crd, scaler, atom_a, atom_b, atom_c, angle_k, angle_theta0, frc, ene); angle_numbers, uint_crd, scaler, atom_a, atom_b, atom_c, angle_k, angle_theta0, frc, ene);
return; return;
} }
void AngleForceWithAtomEnergy(int angle_numbers, const int *uint_crd_f, const float *scaler_f, const int *atom_a, void AngleForceWithAtomEnergy(int angle_numbers, int atom_numbers, const int *uint_crd_f, const float *scaler_f,
const int *atom_b, const int *atom_c, const float *angle_k, const float *angle_theta0, const int *atom_a, const int *atom_b, const int *atom_c, const float *angle_k,
float *frc_f, float *ene, cudaStream_t stream); const float *angle_theta0, float *frc_f, float *ene, cudaStream_t stream);

6
mindspore/ccsrc/backend/kernel_compiler/gpu/cuda_impl/sponge/angle/angle_force_with_atom_energy_impl.cuh
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@ -20,7 +20,7 @@
#include <curand_kernel.h> #include <curand_kernel.h>
#include "runtime/device/gpu/cuda_common.h" #include "runtime/device/gpu/cuda_common.h"
void AngleForceWithAtomEnergy(int angle_numbers, const int *uint_crd_f, const float *scaler_f, const int *atom_a, void AngleForceWithAtomEnergy(int angle_numbers, int atom_numbers, const int *uint_crd_f, const float *scaler_f,
const int *atom_b, const int *atom_c, const float *angle_k, const float *angle_theta0, const int *atom_a, const int *atom_b, const int *atom_c, const float *angle_k,
float *frc_f, float *ene, cudaStream_t stream); const float *angle_theta0, float *frc_f, float *ene, cudaStream_t stream);
#endif #endif

5
mindspore/ccsrc/backend/kernel_compiler/gpu/cuda_impl/sponge/bond/bond_atom_energy_cuda_gpu_impl.cu
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@ -38,9 +38,10 @@ __global__ void BondAtomEnergyCudaKernel(const int bond_numbers, const UNSIGNED_
} }
} }
void BondAtomEnergy(int bond_numbers, const int *uint_crd_f, const float *scaler_f, const int *atom_a, void BondAtomEnergy(int bond_numbers, int atom_numbers, const int *uint_crd_f, const float *scaler_f, const int *atom_a,
const int *atom_b, const float *bond_k, const float *bond_r0, float *atom_ene, const int *atom_b, const float *bond_k, const float *bond_r0, float *atom_ene,
cudaStream_t stream) { cudaStream_t stream) {
Reset_List<<<ceilf(static_cast<float>(atom_numbers) / 128), 128>>>(atom_numbers, atom_ene, 0.);
size_t thread_per_block = 128; size_t thread_per_block = 128;
size_t block_per_grid = ceilf(static_cast<float>(bond_numbers) / 128); size_t block_per_grid = ceilf(static_cast<float>(bond_numbers) / 128);
UNSIGNED_INT_VECTOR *uint_crd = UNSIGNED_INT_VECTOR *uint_crd =
@ -52,5 +53,5 @@ void BondAtomEnergy(int bond_numbers, const int *uint_crd_f, const float *scaler
return; return;
} }
void BondAtomEnergy(int bond_numbers, const int *uint_crd_f, const float *scaler_f, const int *atom_a, void BondAtomEnergy(int bond_numbers, int atom_numbers, const int *uint_crd_f, const float *scaler_f, const int *atom_a,
const int *atom_b, const float *bond_k, const float *bond_r0, float *atom_ene, cudaStream_t stream); const int *atom_b, const float *bond_k, const float *bond_r0, float *atom_ene, cudaStream_t stream);

2
mindspore/ccsrc/backend/kernel_compiler/gpu/cuda_impl/sponge/bond/bond_atom_energy_cuda_gpu_impl.cuh
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@ -20,7 +20,7 @@
#include <curand_kernel.h> #include <curand_kernel.h>
#include "runtime/device/gpu/cuda_common.h" #include "runtime/device/gpu/cuda_common.h"
void BondAtomEnergy(int bond_numbers, const int *uint_crd_f, const float *scaler_f, const int *atom_a, void BondAtomEnergy(int bond_numbers, int atom_numbers, const int *uint_crd_f, const float *scaler_f, const int *atom_a,
const int *atom_b, const float *bond_k, const float *bond_r0, float *atom_ene, cudaStream_t stream); const int *atom_b, const float *bond_k, const float *bond_r0, float *atom_ene, cudaStream_t stream);
#endif // MINDSPORE_CCSRC_KERNEL_GPU_CUDA_IMPL_BOND_ATOM_ENERGY_GPU_IMPL_H_ #endif // MINDSPORE_CCSRC_KERNEL_GPU_CUDA_IMPL_BOND_ATOM_ENERGY_GPU_IMPL_H_

8
mindspore/ccsrc/backend/kernel_compiler/gpu/cuda_impl/sponge/bond/bond_energy_cuda_gpu_impl.cu
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@ -38,8 +38,8 @@ __global__ void BondEnergyCudaKernel(const int bond_numbers, const UNSIGNED_INT_
} }
} }
void BondEnergy(int bond_numbers, const int *uint_crd_f, const float *scaler_f, const int *atom_a, const int *atom_b, void BondEnergy(int bond_numbers, int atom_numbers, const int *uint_crd_f, const float *scaler_f, const int *atom_a,
const float *bond_k, const float *bond_r0, float *bond_ene, cudaStream_t stream) { const int *atom_b, const float *bond_k, const float *bond_r0, float *bond_ene, cudaStream_t stream) {
size_t thread_per_block = 128; size_t thread_per_block = 128;
size_t block_per_grid = ceilf(static_cast<float>(bond_numbers) / 128); size_t block_per_grid = ceilf(static_cast<float>(bond_numbers) / 128);
UNSIGNED_INT_VECTOR *uint_crd = UNSIGNED_INT_VECTOR *uint_crd =
@ -51,5 +51,5 @@ void BondEnergy(int bond_numbers, const int *uint_crd_f, const float *scaler_f,
return; return;
} }
void BondEnergy(int bond_numbers, const int *uint_crd_f, const float *scaler_f, const int *atom_a, const int *atom_b, void BondEnergy(int bond_numbers, int atom_numbers, const int *uint_crd_f, const float *scaler_f, const int *atom_a,
const float *bond_k, const float *bond_r0, float *bond_ene, cudaStream_t stream); const int *atom_b, const float *bond_k, const float *bond_r0, float *bond_ene, cudaStream_t stream);

4
mindspore/ccsrc/backend/kernel_compiler/gpu/cuda_impl/sponge/bond/bond_energy_cuda_gpu_impl.cuh
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@ -20,7 +20,7 @@
#include <curand_kernel.h> #include <curand_kernel.h>
#include "runtime/device/gpu/cuda_common.h" #include "runtime/device/gpu/cuda_common.h"
void BondEnergy(int bond_numbers, const int *uint_crd_f, const float *scaler_f, const int *atom_a, const int *atom_b, void BondEnergy(int bond_numbers, int atom_numbers, const int *uint_crd_f, const float *scaler_f, const int *atom_a,
const float *bond_k, const float *bond_r0, float *bond_ene, cudaStream_t stream); const int *atom_b, const float *bond_k, const float *bond_r0, float *bond_ene, cudaStream_t stream);
#endif // MINDSPORE_CCSRC_KERNEL_GPU_CUDA_IMPL_BOND_ENERGY_CUDA_GPU_IMPL_H_ #endif // MINDSPORE_CCSRC_KERNEL_GPU_CUDA_IMPL_BOND_ENERGY_CUDA_GPU_IMPL_H_

9
mindspore/ccsrc/backend/kernel_compiler/gpu/cuda_impl/sponge/bond/bond_force_cuda_gpu_impl.cu
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@ -43,8 +43,9 @@ __global__ void BondForceCudaKernel(int bond_numbers, const UNSIGNED_INT_VECTOR
} }
} }
void BondForce(int bond_numbers, const int *uint_crd_f, const float *scaler_f, const int *atom_a, const int *atom_b, void BondForce(int bond_numbers, int atom_numbers, const int *uint_crd_f, const float *scaler_f, const int *atom_a,
const float *bond_k, const float *bond_r0, float *frc_f, cudaStream_t stream) { const int *atom_b, const float *bond_k, const float *bond_r0, float *frc_f, cudaStream_t stream) {
Reset_List<<<ceilf(static_cast<float>(3. * atom_numbers) / 128), 128>>>(3 * atom_numbers, frc_f, 0.);
size_t thread_per_block = 128; size_t thread_per_block = 128;
size_t block_per_grid = ceilf(static_cast<float>(bond_numbers) / 128); size_t block_per_grid = ceilf(static_cast<float>(bond_numbers) / 128);
UNSIGNED_INT_VECTOR *uint_crd = UNSIGNED_INT_VECTOR *uint_crd =
@ -56,5 +57,5 @@ void BondForce(int bond_numbers, const int *uint_crd_f, const float *scaler_f, c
return; return;
} }
void BondForce(int bond_numbers, const int *uint_crd_f, const float *scaler_f, const int *atom_a, const int *atom_b, void BondForce(int bond_numbers, int atom_numbers, const int *uint_crd_f, const float *scaler_f, const int *atom_a,
const float *bond_k, const float *bond_r0, float *frc_f, cudaStream_t stream); const int *atom_b, const float *bond_k, const float *bond_r0, float *frc_f, cudaStream_t stream);

4
mindspore/ccsrc/backend/kernel_compiler/gpu/cuda_impl/sponge/bond/bond_force_cuda_gpu_impl.cuh
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@ -20,6 +20,6 @@
#include <curand_kernel.h> #include <curand_kernel.h>
#include "runtime/device/gpu/cuda_common.h" #include "runtime/device/gpu/cuda_common.h"
void BondForce(int bond_numbers, const int *uint_crd_f, const float *scaler_f, const int *atom_a, const int *atom_b, void BondForce(int bond_numbers, int atom_numbers, const int *uint_crd_f, const float *scaler_f, const int *atom_a,
const float *bond_k, const float *bond_r0, float *frc_f, cudaStream_t stream); const int *atom_b, const float *bond_k, const float *bond_r0, float *frc_f, cudaStream_t stream);
#endif // MINDSPORE_CCSRC_KERNEL_GPU_CUDA_IMPL_BOND_FORCE_CUDA_GPU_IMPL_H_ #endif // MINDSPORE_CCSRC_KERNEL_GPU_CUDA_IMPL_BOND_FORCE_CUDA_GPU_IMPL_H_

14
mindspore/ccsrc/backend/kernel_compiler/gpu/cuda_impl/sponge/bond/bond_force_with_atom_energy_impl.cu
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@ -49,9 +49,11 @@ __global__ void BondForceWithAtomEnergyKernel(int bond_numbers, const UNSIGNED_I
} }
} }
void BondForceWithAtomEnergy(int bond_numbers, const int *uint_crd_f, const float *scaler_f, const int *atom_a, void BondForceWithAtomEnergy(int bond_numbers, int atom_numbers, const int *uint_crd_f, const float *scaler_f,
const int *atom_b, const float *bond_k, const float *bond_r0, float *frc_f, float *atom_e, const int *atom_a, const int *atom_b, const float *bond_k, const float *bond_r0,
cudaStream_t stream) { float *frc_f, float *atom_e, cudaStream_t stream) {
Reset_List<<<ceilf(static_cast<float>(3. * atom_numbers) / 128), 128>>>(3 * atom_numbers, frc_f, 0.);
Reset_List<<<ceilf(static_cast<float>(atom_numbers) / 128), 128>>>(atom_numbers, atom_e, 0.);
size_t thread_per_block = 128; size_t thread_per_block = 128;
size_t block_per_grid = ceilf(static_cast<float>(bond_numbers) / 128); size_t block_per_grid = ceilf(static_cast<float>(bond_numbers) / 128);
UNSIGNED_INT_VECTOR *uint_crd = UNSIGNED_INT_VECTOR *uint_crd =
@ -62,6 +64,6 @@ void BondForceWithAtomEnergy(int bond_numbers, const int *uint_crd_f, const floa
atom_b, bond_k, bond_r0, frc, atom_e); atom_b, bond_k, bond_r0, frc, atom_e);
return; return;
} }
void BondForceWithAtomEnergy(int bond_numbers, const int *uint_crd_f, const float *scaler_f, const int *atom_a, void BondForceWithAtomEnergy(int bond_numbers, int atom_numbers, const int *uint_crd_f, const float *scaler_f,
const int *atom_b, const float *bond_k, const float *bond_r0, float *frc_f, float *atom_e, const int *atom_a, const int *atom_b, const float *bond_k, const float *bond_r0,
cudaStream_t stream); float *frc_f, float *atom_e, cudaStream_t stream);

6
mindspore/ccsrc/backend/kernel_compiler/gpu/cuda_impl/sponge/bond/bond_force_with_atom_energy_impl.cuh
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@ -20,7 +20,7 @@
#include <curand_kernel.h> #include <curand_kernel.h>
#include "runtime/device/gpu/cuda_common.h" #include "runtime/device/gpu/cuda_common.h"
void BondForceWithAtomEnergy(int bond_numbers, const int *uint_crd_f, const float *scaler_f, const int *atom_a, void BondForceWithAtomEnergy(int bond_numbers, int atom_numbers, const int *uint_crd_f, const float *scaler_f,
const int *atom_b, const float *bond_k, const float *bond_r0, float *frc_f, float *atom_e, const int *atom_a, const int *atom_b, const float *bond_k, const float *bond_r0,
cudaStream_t stream); float *frc_f, float *atom_e, cudaStream_t stream);
#endif #endif

14
mindspore/ccsrc/backend/kernel_compiler/gpu/cuda_impl/sponge/bond/bond_force_with_atom_virial_impl.cu
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@ -49,9 +49,11 @@ __global__ void BondForceWithAtomVirialKernel(int bond_numbers, const UNSIGNED_I
} }
} }
void BondForceWithAtomVirial(int bond_numbers, const int *uint_crd_f, const float *scaler_f, const int *atom_a, void BondForceWithAtomVirial(int bond_numbers, int atom_numbers, const int *uint_crd_f, const float *scaler_f,
const int *atom_b, const float *bond_k, const float *bond_r0, float *frc_f, float *atom_v, const int *atom_a, const int *atom_b, const float *bond_k, const float *bond_r0,
cudaStream_t stream) { float *frc_f, float *atom_v, cudaStream_t stream) {
Reset_List<<<ceilf(static_cast<float>(3. * atom_numbers) / 128), 128>>>(3 * atom_numbers, frc_f, 0.);
Reset_List<<<ceilf(static_cast<float>(atom_numbers) / 128), 128>>>(atom_numbers, atom_v, 0.);
size_t thread_per_block = 128; size_t thread_per_block = 128;
size_t block_per_grid = ceilf(static_cast<float>(bond_numbers) / 128); size_t block_per_grid = ceilf(static_cast<float>(bond_numbers) / 128);
UNSIGNED_INT_VECTOR *uint_crd = UNSIGNED_INT_VECTOR *uint_crd =
@ -62,6 +64,6 @@ void BondForceWithAtomVirial(int bond_numbers, const int *uint_crd_f, const floa
atom_b, bond_k, bond_r0, frc, atom_v); atom_b, bond_k, bond_r0, frc, atom_v);
return; return;
} }
void BondForceWithAtomVirial(int bond_numbers, const int *uint_crd_f, const float *scaler_f, const int *atom_a, void BondForceWithAtomVirial(int bond_numbers, int atom_numbers, const int *uint_crd_f, const float *scaler_f,
const int *atom_b, const float *bond_k, const float *bond_r0, float *frc_f, float *atom_v, const int *atom_a, const int *atom_b, const float *bond_k, const float *bond_r0,
cudaStream_t stream); float *frc_f, float *atom_v, cudaStream_t stream);

6
mindspore/ccsrc/backend/kernel_compiler/gpu/cuda_impl/sponge/bond/bond_force_with_atom_virial_impl.cuh
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@ -20,7 +20,7 @@
#include <curand_kernel.h> #include <curand_kernel.h>
#include "runtime/device/gpu/cuda_common.h" #include "runtime/device/gpu/cuda_common.h"
void BondForceWithAtomVirial(int bond_numbers, const int *uint_crd_f, const float *scaler_f, const int *atom_a, void BondForceWithAtomVirial(int bond_numbers, int atom_numbers, const int *uint_crd_f, const float *scaler_f,
const int *atom_b, const float *bond_k, const float *bond_r0, float *frc_f, float *atom_v, const int *atom_a, const int *atom_b, const float *bond_k, const float *bond_r0,
cudaStream_t stream); float *frc_f, float *atom_v, cudaStream_t stream);
#endif #endif

15
mindspore/ccsrc/backend/kernel_compiler/gpu/cuda_impl/sponge/dihedral/dihedral_atom_energy_impl.cu
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@ -63,9 +63,11 @@ __global__ void DihedralAtomEnergyKernel(int dihedral_numbers, const UNSIGNED_IN
} }
} }
void DihedralAtomEnergy(int dihedral_numbers, const int *uint_crd_f, const float *scaler_f, const int *atom_a, void DihedralAtomEnergy(int dihedral_numbers, int atom_numbers, const int *uint_crd_f, const float *scaler_f,
const int *atom_b, const int *atom_c, const int *atom_d, const int *ipn, const float *pk, const int *atom_a, const int *atom_b, const int *atom_c, const int *atom_d, const int *ipn,
const float *gamc, const float *gams, const float *pn, float *ene, cudaStream_t stream) { const float *pk, const float *gamc, const float *gams, const float *pn, float *ene,
cudaStream_t stream) {
Reset_List<<<ceilf(static_cast<float>(atom_numbers) / 128), 128>>>(atom_numbers, ene, 0.);
size_t thread_per_block = 128; size_t thread_per_block = 128;
size_t block_per_grid = ceilf(static_cast<float>(dihedral_numbers) / 128); size_t block_per_grid = ceilf(static_cast<float>(dihedral_numbers) / 128);
UNSIGNED_INT_VECTOR *uint_crd = UNSIGNED_INT_VECTOR *uint_crd =
@ -76,6 +78,7 @@ void DihedralAtomEnergy(int dihedral_numbers, const int *uint_crd_f, const float
dihedral_numbers, uint_crd, scaler, atom_a, atom_b, atom_c, atom_d, ipn, pk, gamc, gams, pn, ene); dihedral_numbers, uint_crd, scaler, atom_a, atom_b, atom_c, atom_d, ipn, pk, gamc, gams, pn, ene);
return; return;
} }
void DihedralAtomEnergy(int dihedral_numbers, const int *uint_crd_f, const float *scaler_f, const int *atom_a, void DihedralAtomEnergy(int dihedral_numbers, int atom_numbers, const int *uint_crd_f, const float *scaler_f,
const int *atom_b, const int *atom_c, const int *atom_d, const int *ipn, const float *pk, const int *atom_a, const int *atom_b, const int *atom_c, const int *atom_d, const int *ipn,
const float *gamc, const float *gams, const float *pn, float *ene, cudaStream_t stream); const float *pk, const float *gamc, const float *gams, const float *pn, float *ene,
cudaStream_t stream);

7
mindspore/ccsrc/backend/kernel_compiler/gpu/cuda_impl/sponge/dihedral/dihedral_atom_energy_impl.cuh
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@ -20,7 +20,8 @@
#include <curand_kernel.h> #include <curand_kernel.h>
#include "runtime/device/gpu/cuda_common.h" #include "runtime/device/gpu/cuda_common.h"
void DihedralAtomEnergy(int dihedral_numbers, const int *uint_crd_f, const float *scaler_f, const int *atom_a, void DihedralAtomEnergy(int dihedral_numbers, int atom_numbers, const int *uint_crd_f, const float *scaler_f,
const int *atom_b, const int *atom_c, const int *atom_d, const int *ipn, const float *pk, const int *atom_a, const int *atom_b, const int *atom_c, const int *atom_d, const int *ipn,
const float *gamc, const float *gams, const float *pn, float *ene, cudaStream_t stream); const float *pk, const float *gamc, const float *gams, const float *pn, float *ene,
cudaStream_t stream);
#endif #endif

15
mindspore/ccsrc/backend/kernel_compiler/gpu/cuda_impl/sponge/dihedral/dihedral_force_impl.cu
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@ -99,9 +99,11 @@ __global__ void DihedralForceKernel(int dihedral_numbers, const UNSIGNED_INT_VEC
} }
} }
void DihedralForce(int dihedral_numbers, const int *uint_crd_f, const float *scaler_f, const int *atom_a, void DihedralForce(int dihedral_numbers, int atom_numbers, const int *uint_crd_f, const float *scaler_f,
const int *atom_b, const int *atom_c, const int *atom_d, const int *ipn, const float *pk, const int *atom_a, const int *atom_b, const int *atom_c, const int *atom_d, const int *ipn,
const float *gamc, const float *gams, const float *pn, float *frc_f, cudaStream_t stream) { const float *pk, const float *gamc, const float *gams, const float *pn, float *frc_f,
cudaStream_t stream) {
Reset_List<<<ceilf(static_cast<float>(3. * atom_numbers) / 128), 128>>>(3 * atom_numbers, frc_f, 0.);
size_t thread_per_block = 128; size_t thread_per_block = 128;
size_t block_per_grid = ceilf(static_cast<float>(dihedral_numbers) / 128); size_t block_per_grid = ceilf(static_cast<float>(dihedral_numbers) / 128);
UNSIGNED_INT_VECTOR *uint_crd = UNSIGNED_INT_VECTOR *uint_crd =
@ -113,6 +115,7 @@ void DihedralForce(int dihedral_numbers, const int *uint_crd_f, const float *sca
dihedral_numbers, uint_crd, scaler, atom_a, atom_b, atom_c, atom_d, ipn, pk, gamc, gams, pn, frc); dihedral_numbers, uint_crd, scaler, atom_a, atom_b, atom_c, atom_d, ipn, pk, gamc, gams, pn, frc);
return; return;
} }
void DihedralForce(int dihedral_numbers, const int *uint_crd_f, const float *scaler_f, const int *atom_a, void DihedralForce(int dihedral_numbers, int atom_numbers, const int *uint_crd_f, const float *scaler_f,
const int *atom_b, const int *atom_c, const int *atom_d, const int *ipn, const float *pk, const int *atom_a, const int *atom_b, const int *atom_c, const int *atom_d, const int *ipn,
const float *gamc, const float *gams, const float *pn, float *frc_f, cudaStream_t stream); const float *pk, const float *gamc, const float *gams, const float *pn, float *frc_f,
cudaStream_t stream);

7
mindspore/ccsrc/backend/kernel_compiler/gpu/cuda_impl/sponge/dihedral/dihedral_force_impl.cuh
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@ -20,7 +20,8 @@
#include <curand_kernel.h> #include <curand_kernel.h>
#include "runtime/device/gpu/cuda_common.h" #include "runtime/device/gpu/cuda_common.h"
void DihedralForce(int dihedral_numbers, const int *uint_crd_f, const float *scaler_f, const int *atom_a, void DihedralForce(int dihedral_numbers, int atom_numbers, const int *uint_crd_f, const float *scaler_f,
const int *atom_b, const int *atom_c, const int *atom_d, const int *ipn, const float *pk, const int *atom_a, const int *atom_b, const int *atom_c, const int *atom_d, const int *ipn,
const float *gamc, const float *gams, const float *pn, float *frc_f, cudaStream_t stream); const float *pk, const float *gamc, const float *gams, const float *pn, float *frc_f,
cudaStream_t stream);
#endif #endif

17
mindspore/ccsrc/backend/kernel_compiler/gpu/cuda_impl/sponge/dihedral/dihedral_force_with_atom_energy_impl.cu
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@ -103,10 +103,11 @@ __global__ void DihedralForceWithAtomEnergyKernel(int dihedral_numbers, const UN
} }
} }
void DihedralForceWithAtomEnergy(int dihedral_numbers, const int *uint_crd_f, const float *scaler_f, const int *atom_a, void DihedralForceWithAtomEnergy(int dihedral_numbers, int atom_numbers, const int *uint_crd_f, const float *scaler_f,
const int *atom_b, const int *atom_c, const int *atom_d, const int *ipn, const int *atom_a, const int *atom_b, const int *atom_c, const int *atom_d,
const float *pk, const float *gamc, const float *gams, const float *pn, float *frc_f, const int *ipn, const float *pk, const float *gamc, const float *gams, const float *pn,
float *ene, cudaStream_t stream) { float *frc_f, float *ene, cudaStream_t stream) {
Reset_List<<<ceilf(static_cast<float>(3. * atom_numbers) / 128), 128>>>(3 * atom_numbers, frc_f, 0.);
size_t thread_per_block = 128; size_t thread_per_block = 128;
size_t block_per_grid = ceilf(static_cast<float>(dihedral_numbers) / 128); size_t block_per_grid = ceilf(static_cast<float>(dihedral_numbers) / 128);
UNSIGNED_INT_VECTOR *uint_crd = UNSIGNED_INT_VECTOR *uint_crd =
@ -118,7 +119,7 @@ void DihedralForceWithAtomEnergy(int dihedral_numbers, const int *uint_crd_f, co
dihedral_numbers, uint_crd, scaler, atom_a, atom_b, atom_c, atom_d, ipn, pk, gamc, gams, pn, frc, ene); dihedral_numbers, uint_crd, scaler, atom_a, atom_b, atom_c, atom_d, ipn, pk, gamc, gams, pn, frc, ene);
return; return;
} }
void DihedralForceWithAtomEnergy(int dihedral_numbers, const int *uint_crd_f, const float *scaler_f, const int *atom_a, void DihedralForceWithAtomEnergy(int dihedral_numbers, int atom_numbers, const int *uint_crd_f, const float *scaler_f,
const int *atom_b, const int *atom_c, const int *atom_d, const int *ipn, const int *atom_a, const int *atom_b, const int *atom_c, const int *atom_d,
const float *pk, const float *gamc, const float *gams, const float *pn, float *frc_f, const int *ipn, const float *pk, const float *gamc, const float *gams, const float *pn,
float *ene, cudaStream_t stream); float *frc_f, float *ene, cudaStream_t stream);

8
mindspore/ccsrc/backend/kernel_compiler/gpu/cuda_impl/sponge/dihedral/dihedral_force_with_atom_energy_impl.cuh
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@ -20,8 +20,8 @@
#include <curand_kernel.h> #include <curand_kernel.h>
#include "runtime/device/gpu/cuda_common.h" #include "runtime/device/gpu/cuda_common.h"
void DihedralForceWithAtomEnergy(int dihedral_numbers, const int *uint_crd_f, const float *scaler_f, const int *atom_a, void DihedralForceWithAtomEnergy(int dihedral_numbers, int atom_numbers, const int *uint_crd_f, const float *scaler_f,
const int *atom_b, const int *atom_c, const int *atom_d, const int *ipn, const int *atom_a, const int *atom_b, const int *atom_c, const int *atom_d,
const float *pk, const float *gamc, const float *gams, const float *pn, float *frc_f, const int *ipn, const float *pk, const float *gamc, const float *gams, const float *pn,
float *ene, cudaStream_t stream); float *frc_f, float *ene, cudaStream_t stream);
#endif #endif

1
mindspore/ccsrc/backend/kernel_compiler/gpu/cuda_impl/sponge/lj/lj_force_impl.cu
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@ -92,6 +92,7 @@ void LJForce(const int atom_numbers, const float cutoff_square, const int *uint_
const float *charge, const float *scaler_f, float *uint_crd_with_LJ, int *nl_atom_numbers, const float *charge, const float *scaler_f, float *uint_crd_with_LJ, int *nl_atom_numbers,
int *nl_atom_serial, int *nl, const float *d_LJ_A, const float *d_LJ_B, float *frc_f, int *nl_atom_serial, int *nl, const float *d_LJ_A, const float *d_LJ_B, float *frc_f,
cudaStream_t stream) { cudaStream_t stream) {
Reset_List<<<ceilf(static_cast<float>(3. * atom_numbers) / 128), 128>>>(3 * atom_numbers, frc_f, 0.);
VECTOR *frc = reinterpret_cast<VECTOR *>(frc_f); VECTOR *frc = reinterpret_cast<VECTOR *>(frc_f);
VECTOR *scaler = const_cast<VECTOR *>(reinterpret_cast<const VECTOR *>(scaler_f)); VECTOR *scaler = const_cast<VECTOR *>(reinterpret_cast<const VECTOR *>(scaler_f));
int max_neighbor_numbers = 800; int max_neighbor_numbers = 800;

1
mindspore/ccsrc/backend/kernel_compiler/gpu/cuda_impl/sponge/lj/lj_force_with_pme_direct_force_impl.cu
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@ -106,6 +106,7 @@ void LJForceWithPMEDirectForce(const int atom_numbers, const float cutoff, const
const int *LJtype, const float *charge, const float *scaler_f, float *uint_crd_with_LJ, const int *LJtype, const float *charge, const float *scaler_f, float *uint_crd_with_LJ,
int *nl_atom_numbers, int *nl_atom_serial, int *nl, const float *d_LJ_A, int *nl_atom_numbers, int *nl_atom_serial, int *nl, const float *d_LJ_A,
const float *d_LJ_B, float *frc_f, cudaStream_t stream) { const float *d_LJ_B, float *frc_f, cudaStream_t stream) {
Reset_List<<<ceilf(static_cast<float>(3. * atom_numbers) / 128), 128>>>(3 * atom_numbers, frc_f, 0.);
VECTOR *frc = reinterpret_cast<VECTOR *>(frc_f); VECTOR *frc = reinterpret_cast<VECTOR *>(frc_f);
VECTOR *scaler = const_cast<VECTOR *>(reinterpret_cast<const VECTOR *>(scaler_f)); VECTOR *scaler = const_cast<VECTOR *>(reinterpret_cast<const VECTOR *>(scaler_f));
int max_neighbor_numbers = 800; int max_neighbor_numbers = 800;

11
mindspore/ccsrc/backend/kernel_compiler/gpu/cuda_impl/sponge/neighbor_list/neighbor_list_impl.cu
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@ -330,6 +330,17 @@ void Construct_Neighbor_List(int atom_numbers, int max_neighbor_numbers, int *nl
atom_numbers, max_neighbor_numbers, nl_atom_numbers, nl_atom_serial, nl); atom_numbers, max_neighbor_numbers, nl_atom_numbers, nl_atom_serial, nl);
} }
__global__ void copy_neighbor_list_atom_number(int atom_numbers, NEIGHBOR_LIST *nl, int *nl_atom_numbers) {
for (size_t i = blockIdx.x * blockDim.x + threadIdx.x; i < atom_numbers; i += gridDim.x * blockDim.x) {
nl_atom_numbers[i] = nl[i].atom_numbers;
}
}
void CopyNeighborListAtomNumber(int atom_numbers, NEIGHBOR_LIST *nl, int *nl_atom_numbers, cudaStream_t stream) {
copy_neighbor_list_atom_number<<<ceilf(static_cast<float>(atom_numbers) / 128), 128, 0, stream>>>(atom_numbers, nl,
nl_atom_numbers);
}
void Refresh_Neighbor_List_No_Check(int grid_numbers, int atom_numbers, float skin, int Nxy, float cutoff_skin_square, void Refresh_Neighbor_List_No_Check(int grid_numbers, int atom_numbers, float skin, int Nxy, float cutoff_skin_square,
int *grid_N, float *box_length, int *atom_numbers_in_grid_bucket, int *grid_N, float *box_length, int *atom_numbers_in_grid_bucket,
float *grid_length_inverse, int *atom_in_grid_serial, GRID_BUCKET *bucket, float *grid_length_inverse, int *atom_in_grid_serial, GRID_BUCKET *bucket,

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