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update sponge

This commit is contained in:
zhangxinfeng3 2021-03-10 14:24:35 +08:00
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,
const int *atom_b, const int *atom_c, const float *angle_k, const float *angle_theta0, float *ene,
cudaStream_t stream) {
void AngleAtomEnergy(int angle_numbers, int atom_numbers, const int *uint_crd_f, const float *scaler_f,
const int *atom_a, const int *atom_b, const int *atom_c, const float *angle_k,
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 block_per_grid = ceilf(static_cast<float>(angle_numbers) / 128);
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);
return;
}
void AngleAtomEnergy(int angle_numbers, const int *uint_crd_f, const float *scaler_f, const int *atom_a,
const int *atom_b, const int *atom_c, const float *angle_k, const float *angle_theta0, float *ene,
cudaStream_t stream);
void AngleAtomEnergy(int angle_numbers, int atom_numbers, const int *uint_crd_f, const float *scaler_f,
const int *atom_a, const int *atom_b, const int *atom_c, const float *angle_k,
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 "runtime/device/gpu/cuda_common.h"
void AngleAtomEnergy(int angle_numbers, const int *uint_crd_f, const float *scaler_f, const int *atom_a,
const int *atom_b, const int *atom_c, const float *angle_k, const float *angle_theta0, float *ene,
cudaStream_t stream);
void AngleAtomEnergy(int angle_numbers, int atom_numbers, const int *uint_crd_f, const float *scaler_f,
const int *atom_a, const int *atom_b, const int *atom_c, const float *angle_k,
const float *angle_theta0, float *ene, cudaStream_t stream);
#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,
const int *atom_c, const float *angle_k, const float *angle_theta0, float *frc_f, cudaStream_t stream) {
void AngleForce(int angle_numbers, int atom_numbers, const int *uint_crd_f, const float *scaler_f, const int *atom_a,
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 block_per_grid = ceilf(static_cast<float>(angle_numbers) / 128);
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);
return;
}
void AngleForce(int angle_numbers, const int *uint_crd_f, const float *scaler_f, const int *atom_a, const int *atom_b,
const int *atom_c, const float *angle_k, const float *angle_theta0, float *frc_f, cudaStream_t stream);
void AngleForce(int angle_numbers, int atom_numbers, const int *uint_crd_f, const float *scaler_f, const int *atom_a,
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 "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,
const int *atom_c, const float *angle_k, const float *angle_theta0, float *frc_f, cudaStream_t stream);
void AngleForce(int angle_numbers, int atom_numbers, const int *uint_crd_f, const float *scaler_f, const int *atom_a,
const int *atom_b, const int *atom_c, const float *angle_k, const float *angle_theta0, float *frc_f,
cudaStream_t stream);
#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,
const int *atom_b, const int *atom_c, const float *angle_k, const float *angle_theta0,
float *frc_f, float *ene, cudaStream_t stream) {
void AngleForceWithAtomEnergy(int angle_numbers, int atom_numbers, const int *uint_crd_f, const float *scaler_f,
const int *atom_a, const int *atom_b, const int *atom_c, const float *angle_k,
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 block_per_grid = ceilf(static_cast<float>(angle_numbers) / 128);
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);
return;
}
void AngleForceWithAtomEnergy(int angle_numbers, const int *uint_crd_f, const float *scaler_f, const int *atom_a,
const int *atom_b, const int *atom_c, const float *angle_k, const float *angle_theta0,
float *frc_f, float *ene, cudaStream_t stream);
void AngleForceWithAtomEnergy(int angle_numbers, int atom_numbers, const int *uint_crd_f, const float *scaler_f,
const int *atom_a, const int *atom_b, const int *atom_c, const float *angle_k,
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
View File

@ -20,7 +20,7 @@
#include <curand_kernel.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,
const int *atom_b, const int *atom_c, const float *angle_k, const float *angle_theta0,
float *frc_f, float *ene, cudaStream_t stream);
void AngleForceWithAtomEnergy(int angle_numbers, int atom_numbers, const int *uint_crd_f, const float *scaler_f,
const int *atom_a, const int *atom_b, const int *atom_c, const float *angle_k,
const float *angle_theta0, float *frc_f, float *ene, cudaStream_t stream);
#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,
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 block_per_grid = ceilf(static_cast<float>(bond_numbers) / 128);
UNSIGNED_INT_VECTOR *uint_crd =
@ -52,5 +53,5 @@ void BondAtomEnergy(int bond_numbers, const int *uint_crd_f, const float *scaler
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);

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 "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);
#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,
const float *bond_k, const float *bond_r0, float *bond_ene, cudaStream_t stream) {
void BondEnergy(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 *bond_ene, cudaStream_t stream) {
size_t thread_per_block = 128;
size_t block_per_grid = ceilf(static_cast<float>(bond_numbers) / 128);
UNSIGNED_INT_VECTOR *uint_crd =
@ -51,5 +51,5 @@ void BondEnergy(int bond_numbers, const int *uint_crd_f, const float *scaler_f,
return;
}
void BondEnergy(int bond_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 *bond_ene, cudaStream_t stream);
void BondEnergy(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 *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 "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,
const float *bond_k, const float *bond_r0, float *bond_ene, cudaStream_t stream);
void BondEnergy(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 *bond_ene, cudaStream_t stream);
#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,
const float *bond_k, const float *bond_r0, float *frc_f, cudaStream_t stream) {
void BondForce(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 *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 block_per_grid = ceilf(static_cast<float>(bond_numbers) / 128);
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;
}
void BondForce(int bond_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 *frc_f, cudaStream_t stream);
void BondForce(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 *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 "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,
const float *bond_k, const float *bond_r0, float *frc_f, cudaStream_t stream);
void BondForce(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 *frc_f, cudaStream_t stream);
#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,
const int *atom_b, const float *bond_k, const float *bond_r0, float *frc_f, float *atom_e,
cudaStream_t stream) {
void BondForceWithAtomEnergy(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 *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 block_per_grid = ceilf(static_cast<float>(bond_numbers) / 128);
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);
return;
}
void BondForceWithAtomEnergy(int bond_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 *frc_f, float *atom_e,
cudaStream_t stream);
void BondForceWithAtomEnergy(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 *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
View File

@ -20,7 +20,7 @@
#include <curand_kernel.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,
const int *atom_b, const float *bond_k, const float *bond_r0, float *frc_f, float *atom_e,
cudaStream_t stream);
void BondForceWithAtomEnergy(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 *frc_f, float *atom_e, cudaStream_t stream);
#endif

14
mindspore/ccsrc/backend/kernel_compiler/gpu/cuda_impl/sponge/bond/bond_force_with_atom_virial_impl.cu
View File

@ -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,
const int *atom_b, const float *bond_k, const float *bond_r0, float *frc_f, float *atom_v,
cudaStream_t stream) {
void BondForceWithAtomVirial(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 *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 block_per_grid = ceilf(static_cast<float>(bond_numbers) / 128);
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);
return;
}
void BondForceWithAtomVirial(int bond_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 *frc_f, float *atom_v,
cudaStream_t stream);
void BondForceWithAtomVirial(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 *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
View File

@ -20,7 +20,7 @@
#include <curand_kernel.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,
const int *atom_b, const float *bond_k, const float *bond_r0, float *frc_f, float *atom_v,
cudaStream_t stream);
void BondForceWithAtomVirial(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 *frc_f, float *atom_v, cudaStream_t stream);
#endif

15
mindspore/ccsrc/backend/kernel_compiler/gpu/cuda_impl/sponge/dihedral/dihedral_atom_energy_impl.cu
View File

@ -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,
const int *atom_b, const int *atom_c, const int *atom_d, const int *ipn, const float *pk,
const float *gamc, const float *gams, const float *pn, float *ene, cudaStream_t stream) {
void DihedralAtomEnergy(int dihedral_numbers, int atom_numbers, const int *uint_crd_f, const float *scaler_f,
const int *atom_a, const int *atom_b, const int *atom_c, const int *atom_d, const int *ipn,
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 block_per_grid = ceilf(static_cast<float>(dihedral_numbers) / 128);
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);
return;
}
void DihedralAtomEnergy(int dihedral_numbers, const int *uint_crd_f, const float *scaler_f, const int *atom_a,
const int *atom_b, const int *atom_c, const int *atom_d, const int *ipn, const float *pk,
const float *gamc, const float *gams, const float *pn, float *ene, cudaStream_t stream);
void DihedralAtomEnergy(int dihedral_numbers, int atom_numbers, const int *uint_crd_f, const float *scaler_f,
const int *atom_a, const int *atom_b, const int *atom_c, const int *atom_d, const int *ipn,
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
View File

@ -20,7 +20,8 @@
#include <curand_kernel.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,
const int *atom_b, const int *atom_c, const int *atom_d, const int *ipn, const float *pk,
const float *gamc, const float *gams, const float *pn, float *ene, cudaStream_t stream);
void DihedralAtomEnergy(int dihedral_numbers, int atom_numbers, const int *uint_crd_f, const float *scaler_f,
const int *atom_a, const int *atom_b, const int *atom_c, const int *atom_d, const int *ipn,
const float *pk, const float *gamc, const float *gams, const float *pn, float *ene,
cudaStream_t stream);
#endif

15
mindspore/ccsrc/backend/kernel_compiler/gpu/cuda_impl/sponge/dihedral/dihedral_force_impl.cu
View File

@ -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,
const int *atom_b, const int *atom_c, const int *atom_d, const int *ipn, const float *pk,
const float *gamc, const float *gams, const float *pn, float *frc_f, cudaStream_t stream) {
void DihedralForce(int dihedral_numbers, int atom_numbers, const int *uint_crd_f, const float *scaler_f,
const int *atom_a, const int *atom_b, const int *atom_c, const int *atom_d, const int *ipn,
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 block_per_grid = ceilf(static_cast<float>(dihedral_numbers) / 128);
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);
return;
}
void DihedralForce(int dihedral_numbers, const int *uint_crd_f, const float *scaler_f, const int *atom_a,
const int *atom_b, const int *atom_c, const int *atom_d, const int *ipn, const float *pk,
const float *gamc, const float *gams, const float *pn, float *frc_f, cudaStream_t stream);
void DihedralForce(int dihedral_numbers, int atom_numbers, const int *uint_crd_f, const float *scaler_f,
const int *atom_a, const int *atom_b, const int *atom_c, const int *atom_d, const int *ipn,
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
View File

@ -20,7 +20,8 @@
#include <curand_kernel.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,
const int *atom_b, const int *atom_c, const int *atom_d, const int *ipn, const float *pk,
const float *gamc, const float *gams, const float *pn, float *frc_f, cudaStream_t stream);
void DihedralForce(int dihedral_numbers, int atom_numbers, const int *uint_crd_f, const float *scaler_f,
const int *atom_a, const int *atom_b, const int *atom_c, const int *atom_d, const int *ipn,
const float *pk, const float *gamc, const float *gams, const float *pn, float *frc_f,
cudaStream_t stream);
#endif

17
mindspore/ccsrc/backend/kernel_compiler/gpu/cuda_impl/sponge/dihedral/dihedral_force_with_atom_energy_impl.cu
View File

@ -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,
const int *atom_b, const int *atom_c, const int *atom_d, const int *ipn,
const float *pk, const float *gamc, const float *gams, const float *pn, float *frc_f,
float *ene, cudaStream_t stream) {
void DihedralForceWithAtomEnergy(int dihedral_numbers, int atom_numbers, const int *uint_crd_f, const float *scaler_f,
const int *atom_a, const int *atom_b, const int *atom_c, const int *atom_d,
const int *ipn, const float *pk, const float *gamc, const float *gams, const float *pn,
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 block_per_grid = ceilf(static_cast<float>(dihedral_numbers) / 128);
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);
return;
}
void DihedralForceWithAtomEnergy(int dihedral_numbers, const int *uint_crd_f, const float *scaler_f, const int *atom_a,
const int *atom_b, const int *atom_c, const int *atom_d, const int *ipn,
const float *pk, const float *gamc, const float *gams, const float *pn, float *frc_f,
float *ene, cudaStream_t stream);
void DihedralForceWithAtomEnergy(int dihedral_numbers, int atom_numbers, const int *uint_crd_f, const float *scaler_f,
const int *atom_a, const int *atom_b, const int *atom_c, const int *atom_d,
const int *ipn, const float *pk, const float *gamc, const float *gams, const float *pn,
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
View File

@ -20,8 +20,8 @@
#include <curand_kernel.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,
const int *atom_b, const int *atom_c, const int *atom_d, const int *ipn,
const float *pk, const float *gamc, const float *gams, const float *pn, float *frc_f,
float *ene, cudaStream_t stream);
void DihedralForceWithAtomEnergy(int dihedral_numbers, int atom_numbers, const int *uint_crd_f, const float *scaler_f,
const int *atom_a, const int *atom_b, const int *atom_c, const int *atom_d,
const int *ipn, const float *pk, const float *gamc, const float *gams, const float *pn,
float *frc_f, float *ene, cudaStream_t stream);
#endif

1
mindspore/ccsrc/backend/kernel_compiler/gpu/cuda_impl/sponge/lj/lj_force_impl.cu
View File

@ -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,
int *nl_atom_serial, int *nl, const float *d_LJ_A, 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 *scaler = const_cast<VECTOR *>(reinterpret_cast<const VECTOR *>(scaler_f));
int max_neighbor_numbers = 800;

1
mindspore/ccsrc/backend/kernel_compiler/gpu/cuda_impl/sponge/lj/lj_force_with_pme_direct_force_impl.cu
View File

@ -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,
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) {
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 *scaler = const_cast<VECTOR *>(reinterpret_cast<const VECTOR *>(scaler_f));
int max_neighbor_numbers = 800;

11
mindspore/ccsrc/backend/kernel_compiler/gpu/cuda_impl/sponge/neighbor_list/neighbor_list_impl.cu
View File

@ -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);
}
__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,
int *grid_N, float *box_length, int *atom_numbers_in_grid_bucket,
float *grid_length_inverse, int *atom_in_grid_serial, GRID_BUCKET *bucket,

2
mindspore/ccsrc/backend/kernel_compiler/gpu/cuda_impl/sponge/neighbor_list/neighbor_list_impl.cuh
View File

@ -46,6 +46,8 @@ struct GRID_POINTER {
void Construct_Neighbor_List(int grid_numbers, int max_neighbor_numbers, int *nl_atom_numbers, int *nl_atom_serial,
NEIGHBOR_LIST *nl, cudaStream_t stream);
void CopyNeighborListAtomNumber(int atom_numbers, NEIGHBOR_LIST *nl, int *nl_atom_numbers, cudaStream_t stream);
void Neighbor_List_Update(int grid_numbers, int atom_numbers, int refresh_count, int refresh_interval,
int not_first_time, float skin, int Nxy, float cutoff_square, float cutoff_with_skin_square,
int *grid_N, float *box_length, int *atom_numbers_in_grid_bucket, float *grid_length_inverse,

1
mindspore/ccsrc/backend/kernel_compiler/gpu/cuda_impl/sponge/pme/pme_excluded_force_impl.cu
View File

@ -86,6 +86,7 @@ __global__ void PME_Excluded_Force_Correction(const int atom_numbers, const UNSI
void PMEExcludedForce(const int atom_numbers, const float pme_beta, const int *uint_crd_f, const float *sacler_f,
const float *charge, const int *excluded_list_start, const int *excluded_list,
const int *excluded_atom_numbers, float *frc_f, cudaStream_t stream) {
Reset_List<<<ceilf(static_cast<float>(3. * atom_numbers) / 128), 128>>>(3 * atom_numbers, frc_f, 0.);
UNSIGNED_INT_VECTOR *uint_crd =
const_cast<UNSIGNED_INT_VECTOR *>(reinterpret_cast<const UNSIGNED_INT_VECTOR *>(uint_crd_f));
VECTOR *frc = reinterpret_cast<VECTOR *>(frc_f);

1
mindspore/ccsrc/backend/kernel_compiler/gpu/cuda_impl/sponge/pme/pme_reciprocal_force_impl.cu
View File

@ -75,6 +75,7 @@ void PMEReciprocalForce(int fftx, int ffty, int fftz, int atom_numbers, float be
float *pme_frxyz, float *PME_Q, float *pme_fq, int *PME_atom_near, int *pme_kxyz,
const float *box_length_f, const int *uint_crd_f, const float *charge, float *force,
cudaStream_t stream) {
Reset_List<<<ceilf(static_cast<float>(3. * atom_numbers) / 128), 128>>>(3 * atom_numbers, force, 0.);
UNSIGNED_INT_VECTOR *uint_crd =
const_cast<UNSIGNED_INT_VECTOR *>(reinterpret_cast<const UNSIGNED_INT_VECTOR *>(uint_crd_f));
UNSIGNED_INT_VECTOR *PME_uxyz = reinterpret_cast<UNSIGNED_INT_VECTOR *>(pme_uxyz);

4
mindspore/ccsrc/backend/kernel_compiler/gpu/sponge/angle/angle_atom_energy_kernel.h
View File

@ -69,8 +69,8 @@ class AngleAtomEnergyGpuKernel : public GpuKernel {
auto angle_theta0 = GetDeviceAddress<T>(inputs, 6);
auto ene = GetDeviceAddress<T>(outputs, 0);
AngleAtomEnergy(angle_numbers, uint_crd_f, scaler_f, atom_a, atom_b, atom_c, angle_k, angle_theta0, ene,
reinterpret_cast<cudaStream_t>(stream_ptr));
AngleAtomEnergy(angle_numbers, ele_uint_crd, uint_crd_f, scaler_f, atom_a, atom_b, atom_c, angle_k, angle_theta0,
ene, reinterpret_cast<cudaStream_t>(stream_ptr));
return true;
}

2
mindspore/ccsrc/backend/kernel_compiler/gpu/sponge/angle/angle_force_kernel.h
View File

@ -69,7 +69,7 @@ class AngleForceGpuKernel : public GpuKernel {
auto angle_theta0 = GetDeviceAddress<T>(inputs, 6);
auto frc_f = GetDeviceAddress<T>(outputs, 0);
AngleForce(angle_numbers, uint_crd_f, scaler_f, atom_a, atom_b, atom_c, angle_k, angle_theta0, frc_f,
AngleForce(angle_numbers, ele_uint_crd, uint_crd_f, scaler_f, atom_a, atom_b, atom_c, angle_k, angle_theta0, frc_f,
reinterpret_cast<cudaStream_t>(stream_ptr));
return true;
}

4
mindspore/ccsrc/backend/kernel_compiler/gpu/sponge/angle/angle_force_with_atom_energy_kernel.h
View File

@ -70,8 +70,8 @@ class AngleForceWithAtomEnergyGpuKernel : public GpuKernel {
auto frc_f = GetDeviceAddress<T>(outputs, 0);
auto ene = GetDeviceAddress<T>(outputs, 1);
AngleForceWithAtomEnergy(angle_numbers, uint_crd_f, scaler_f, atom_a, atom_b, atom_c, angle_k, angle_theta0, frc_f,
ene, reinterpret_cast<cudaStream_t>(stream_ptr));
AngleForceWithAtomEnergy(angle_numbers, ele_uint_crd, uint_crd_f, scaler_f, atom_a, atom_b, atom_c, angle_k,
angle_theta0, frc_f, ene, reinterpret_cast<cudaStream_t>(stream_ptr));
return true;
}

7
mindspore/ccsrc/backend/kernel_compiler/gpu/sponge/bond/bond_atom_energy_cuda_gpu_kernel.h
View File

@ -39,7 +39,7 @@ class BondAtomEnergyCudaGpuKernel : public GpuKernel {
bool Init(const CNodePtr &kernel_node) override {
kernel_node_ = kernel_node;
bond_numbers = static_cast<int>(GetAttr<int64_t>(kernel_node, "bond_numbers"));
atom_numbers = static_cast<int>(GetAttr<int64_t>(kernel_node, "atom_numbers"));
auto shape_uint_crd = AnfAlgo::GetPrevNodeOutputInferShape(kernel_node, 0);
auto shape_scaler = AnfAlgo::GetPrevNodeOutputInferShape(kernel_node, 1);
auto shape_atom_a = AnfAlgo::GetPrevNodeOutputInferShape(kernel_node, 2);
@ -73,7 +73,7 @@ class BondAtomEnergyCudaGpuKernel : public GpuKernel {
auto atom_ene = GetDeviceAddress<T>(outputs, 0);
BondAtomEnergy(bond_numbers, uint_crd_f, scaler_f, atom_a, atom_b, bond_k, bond_r0, atom_ene,
BondAtomEnergy(bond_numbers, atom_numbers, uint_crd_f, scaler_f, atom_a, atom_b, bond_k, bond_r0, atom_ene,
reinterpret_cast<cudaStream_t>(stream_ptr));
return true;
}
@ -87,7 +87,7 @@ class BondAtomEnergyCudaGpuKernel : public GpuKernel {
input_size_list_.push_back(ele_bond_k * sizeof(T));
input_size_list_.push_back(ele_bond_r0 * sizeof(T));
output_size_list_.push_back(bond_numbers * sizeof(T));
output_size_list_.push_back(atom_numbers * sizeof(T));
}
private:
@ -102,6 +102,7 @@ class BondAtomEnergyCudaGpuKernel : public GpuKernel {
std::vector<size_t> output_size_list_;
std::vector<size_t> workspace_size_list_;
int bond_numbers;
int atom_numbers;
};
} // namespace kernel
} // namespace mindspore

5
mindspore/ccsrc/backend/kernel_compiler/gpu/sponge/bond/bond_energy_cuda_gpu_kernel.h
View File

@ -40,7 +40,7 @@ class BondEnergyCudaGpuKernel : public GpuKernel {
// get bond_numbers
kernel_node_ = kernel_node;
bond_numbers = static_cast<int>(GetAttr<int64_t>(kernel_node, "bond_numbers"));
atom_numbers = static_cast<int>(GetAttr<int64_t>(kernel_node, "atom_numbers"));
auto shape_uint_crd = AnfAlgo::GetPrevNodeOutputInferShape(kernel_node, 0);
auto shape_scaler = AnfAlgo::GetPrevNodeOutputInferShape(kernel_node, 1);
auto shape_atom_a = AnfAlgo::GetPrevNodeOutputInferShape(kernel_node, 2);
@ -74,7 +74,7 @@ class BondEnergyCudaGpuKernel : public GpuKernel {
auto bond_ene = GetDeviceAddress<T>(outputs, 0);
BondEnergy(bond_numbers, uint_crd_f, scaler_f, atom_a, atom_b, bond_k, bond_r0, bond_ene,
BondEnergy(bond_numbers, atom_numbers, uint_crd_f, scaler_f, atom_a, atom_b, bond_k, bond_r0, bond_ene,
reinterpret_cast<cudaStream_t>(stream_ptr));
return true;
}
@ -103,6 +103,7 @@ class BondEnergyCudaGpuKernel : public GpuKernel {
std::vector<size_t> output_size_list_;
std::vector<size_t> workspace_size_list_;
int bond_numbers;
int atom_numbers;
};
} // namespace kernel
} // namespace mindspore

7
mindspore/ccsrc/backend/kernel_compiler/gpu/sponge/bond/bond_force_cuda_gpu_kernel.h
View File

@ -40,7 +40,7 @@ class BondForceCudaGpuKernel : public GpuKernel {
// get bond_numbers
kernel_node_ = kernel_node;
bond_numbers = static_cast<int>(GetAttr<int64_t>(kernel_node, "bond_numbers"));
atom_numbers = static_cast<int>(GetAttr<int64_t>(kernel_node, "atom_numbers"));
auto shape_uint_crd = AnfAlgo::GetPrevNodeOutputInferShape(kernel_node, 0);
auto shape_scaler = AnfAlgo::GetPrevNodeOutputInferShape(kernel_node, 1);
auto shape_atom_a = AnfAlgo::GetPrevNodeOutputInferShape(kernel_node, 2);
@ -74,7 +74,7 @@ class BondForceCudaGpuKernel : public GpuKernel {
auto frc_f = GetDeviceAddress<T>(outputs, 0);
BondForce(bond_numbers, uint_crd_f, scaler_f, atom_a, atom_b, bond_k, bond_r0, frc_f,
BondForce(bond_numbers, atom_numbers, uint_crd_f, scaler_f, atom_a, atom_b, bond_k, bond_r0, frc_f,
reinterpret_cast<cudaStream_t>(stream_ptr));
return true;
}
@ -88,7 +88,7 @@ class BondForceCudaGpuKernel : public GpuKernel {
input_size_list_.push_back(ele_bond_k * sizeof(T));
input_size_list_.push_back(ele_bond_r0 * sizeof(T));
output_size_list_.push_back(bond_numbers * 3 * sizeof(T));
output_size_list_.push_back(atom_numbers * 3 * sizeof(T));
}
private:
@ -103,6 +103,7 @@ class BondForceCudaGpuKernel : public GpuKernel {
std::vector<size_t> output_size_list_;
std::vector<size_t> workspace_size_list_;
int bond_numbers;
int atom_numbers;
};
} // namespace kernel
} // namespace mindspore

10
mindspore/ccsrc/backend/kernel_compiler/gpu/sponge/bond/bond_force_with_atom_energy_kernel.h
View File

@ -40,6 +40,7 @@ class BondForceWithAtomEnergyGpuKernel : public GpuKernel {
// get bond_numbers
kernel_node_ = kernel_node;
bond_numbers = static_cast<int>(GetAttr<int64_t>(kernel_node, "bond_numbers"));
atom_numbers = static_cast<int>(GetAttr<int64_t>(kernel_node, "atom_numbers"));
auto shape_uint_crd = AnfAlgo::GetPrevNodeOutputInferShape(kernel_node, 0);
auto shape_scaler = AnfAlgo::GetPrevNodeOutputInferShape(kernel_node, 1);
auto shape_atom_a = AnfAlgo::GetPrevNodeOutputInferShape(kernel_node, 2);
@ -72,8 +73,8 @@ class BondForceWithAtomEnergyGpuKernel : public GpuKernel {
auto frc_f = GetDeviceAddress<T>(outputs, 0);
auto atom_e = GetDeviceAddress<T>(outputs, 1);
BondForceWithAtomEnergy(bond_numbers, uint_crd_f, scaler_f, atom_a, atom_b, bond_k, bond_r0, frc_f, atom_e,
reinterpret_cast<cudaStream_t>(stream_ptr));
BondForceWithAtomEnergy(bond_numbers, atom_numbers, uint_crd_f, scaler_f, atom_a, atom_b, bond_k, bond_r0, frc_f,
atom_e, reinterpret_cast<cudaStream_t>(stream_ptr));
return true;
}
@ -86,8 +87,8 @@ class BondForceWithAtomEnergyGpuKernel : public GpuKernel {
input_size_list_.push_back(ele_bond_k * sizeof(T));
input_size_list_.push_back(ele_bond_r0 * sizeof(T));
output_size_list_.push_back(bond_numbers * 3 * sizeof(T));
output_size_list_.push_back(bond_numbers * sizeof(T));
output_size_list_.push_back(atom_numbers * 3 * sizeof(T));
output_size_list_.push_back(atom_numbers * sizeof(T));
}
private:
@ -102,6 +103,7 @@ class BondForceWithAtomEnergyGpuKernel : public GpuKernel {
std::vector<size_t> output_size_list_;
std::vector<size_t> workspace_size_list_;
int bond_numbers;
int atom_numbers;
};
} // namespace kernel
} // namespace mindspore

10
mindspore/ccsrc/backend/kernel_compiler/gpu/sponge/bond/bond_force_with_atom_virial_kernel.h
View File

@ -40,6 +40,7 @@ class BondForceWithAtomVirialGpuKernel : public GpuKernel {
// get bond_numbers
kernel_node_ = kernel_node;
bond_numbers = static_cast<int>(GetAttr<int64_t>(kernel_node, "bond_numbers"));
atom_numbers = static_cast<int>(GetAttr<int64_t>(kernel_node, "atom_numbers"));
auto shape_uint_crd = AnfAlgo::GetPrevNodeOutputInferShape(kernel_node, 0);
auto shape_scaler = AnfAlgo::GetPrevNodeOutputInferShape(kernel_node, 1);
auto shape_atom_a = AnfAlgo::GetPrevNodeOutputInferShape(kernel_node, 2);
@ -72,8 +73,8 @@ class BondForceWithAtomVirialGpuKernel : public GpuKernel {
auto frc_f = GetDeviceAddress<T>(outputs, 0);
auto atom_v = GetDeviceAddress<T>(outputs, 1);
BondForceWithAtomVirial(bond_numbers, uint_crd_f, scaler_f, atom_a, atom_b, bond_k, bond_r0, frc_f, atom_v,
reinterpret_cast<cudaStream_t>(stream_ptr));
BondForceWithAtomVirial(bond_numbers, atom_numbers, uint_crd_f, scaler_f, atom_a, atom_b, bond_k, bond_r0, frc_f,
atom_v, reinterpret_cast<cudaStream_t>(stream_ptr));
return true;
}
@ -86,8 +87,8 @@ class BondForceWithAtomVirialGpuKernel : public GpuKernel {
input_size_list_.push_back(ele_bond_k * sizeof(T));
input_size_list_.push_back(ele_bond_r0 * sizeof(T));
output_size_list_.push_back(bond_numbers * 3 * sizeof(T));
output_size_list_.push_back(bond_numbers * sizeof(T));
output_size_list_.push_back(atom_numbers * 3 * sizeof(T));
output_size_list_.push_back(atom_numbers * sizeof(T));
}
private:
@ -102,6 +103,7 @@ class BondForceWithAtomVirialGpuKernel : public GpuKernel {
std::vector<size_t> output_size_list_;
std::vector<size_t> workspace_size_list_;
int bond_numbers;
int atom_numbers;
};
} // namespace kernel
} // namespace mindspore

4
mindspore/ccsrc/backend/kernel_compiler/gpu/sponge/dihedral/dihedral_atom_energy_kernel.h
View File

@ -81,8 +81,8 @@ class DihedralAtomEnergyGpuKernel : public GpuKernel {
auto pn = GetDeviceAddress<T>(inputs, 10);
auto ene = GetDeviceAddress<T>(outputs, 0);
DihedralAtomEnergy(dihedral_numbers, uint_crd_f, scaler_f, atom_a, atom_b, atom_c, atom_d, ipn, pk, gamc, gams, pn,
ene, reinterpret_cast<cudaStream_t>(stream_ptr));
DihedralAtomEnergy(dihedral_numbers, ele_uint_crd, uint_crd_f, scaler_f, atom_a, atom_b, atom_c, atom_d, ipn, pk,
gamc, gams, pn, ene, reinterpret_cast<cudaStream_t>(stream_ptr));
return true;
}

4
mindspore/ccsrc/backend/kernel_compiler/gpu/sponge/dihedral/dihedral_force_kernel.h
View File

@ -81,8 +81,8 @@ class DihedralForceGpuKernel : public GpuKernel {
auto pn = GetDeviceAddress<T>(inputs, 10);
auto frc_f = GetDeviceAddress<T>(outputs, 0);
DihedralForce(dihedral_numbers, uint_crd_f, scaler_f, atom_a, atom_b, atom_c, atom_d, ipn, pk, gamc, gams, pn,
frc_f, reinterpret_cast<cudaStream_t>(stream_ptr));
DihedralForce(dihedral_numbers, ele_uint_crd, uint_crd_f, scaler_f, atom_a, atom_b, atom_c, atom_d, ipn, pk, gamc,
gams, pn, frc_f, reinterpret_cast<cudaStream_t>(stream_ptr));
return true;
}

4
mindspore/ccsrc/backend/kernel_compiler/gpu/sponge/dihedral/dihedral_force_with_atom_energy_kernel.h
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@ -82,8 +82,8 @@ class DihedralForceWithAtomEnergyGpuKernel : public GpuKernel {
auto frc_f = GetDeviceAddress<T>(outputs, 0);
auto ene = GetDeviceAddress<T>(outputs, 1);
DihedralForceWithAtomEnergy(dihedral_numbers, uint_crd_f, scaler_f, atom_a, atom_b, atom_c, atom_d, ipn, pk, gamc,
gams, pn, frc_f, ene, reinterpret_cast<cudaStream_t>(stream_ptr));
DihedralForceWithAtomEnergy(dihedral_numbers, ele_uint_crd, uint_crd_f, scaler_f, atom_a, atom_b, atom_c, atom_d,
ipn, pk, gamc, gams, pn, frc_f, ene, reinterpret_cast<cudaStream_t>(stream_ptr));
return true;
}

2
mindspore/ccsrc/backend/kernel_compiler/gpu/sponge/neighbor_list/neighbor_list_update_kernel.h
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@ -104,7 +104,7 @@ class NeighborListUpdateGpuKernel : public GpuKernel {
half_crd_to_uint_crd_cof, uint_crd, uint_dr_to_dr_cof, d_gpointer, nl, excluded_list_start,
excluded_list, excluded_numbers, half_skin_square, need_refresh_flag,
reinterpret_cast<cudaStream_t>(stream_ptr));
CopyNeighborListAtomNumber(atom_numbers, nl, nl_atom_numbers, reinterpret_cast<cudaStream_t>(stream_ptr));
return true;
}

1
model_zoo/research/hpc/sponge/README.md Normal file
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@ -0,0 +1 @@
# Contents