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0413 sponge case rm case

This commit is contained in:
q00596439 2021-04-12 16:43:44 +08:00
parent 5694cf4753
commit f09bc22d4d
50 changed files with 24 additions and 58 deletions
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1
mindspore/ccsrc/backend/kernel_compiler/gpu/sponge/angle/angle_atom_energy_kernel.cc
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@ -29,6 +29,5 @@ MS_REG_GPU_KERNEL_TWO(AngleAtomEnergy,
.AddInputAttr(kNumberTypeFloat32)
.AddOutputAttr(kNumberTypeFloat32),
AngleAtomEnergyGpuKernel, float, int)
} // namespace kernel
} // namespace mindspore

1
mindspore/ccsrc/backend/kernel_compiler/gpu/sponge/angle/angle_energy_kernel.cc
View File

@ -29,6 +29,5 @@ MS_REG_GPU_KERNEL_TWO(AngleEnergy,
.AddInputAttr(kNumberTypeFloat32)
.AddOutputAttr(kNumberTypeFloat32),
AngleEnergyGpuKernel, float, int)
} // namespace kernel
} // namespace mindspore

1
mindspore/ccsrc/backend/kernel_compiler/gpu/sponge/angle/angle_force_kernel.cc
View File

@ -29,6 +29,5 @@ MS_REG_GPU_KERNEL_TWO(AngleForce,
.AddInputAttr(kNumberTypeFloat32)
.AddOutputAttr(kNumberTypeFloat32),
AngleForceGpuKernel, float, int)
} // namespace kernel
} // namespace mindspore

1
mindspore/ccsrc/backend/kernel_compiler/gpu/sponge/angle/angle_force_with_atom_energy_kernel.cc
View File

@ -30,6 +30,5 @@ MS_REG_GPU_KERNEL_TWO(AngleForceWithAtomEnergy,
.AddOutputAttr(kNumberTypeFloat32)
.AddOutputAttr(kNumberTypeFloat32),
AngleForceWithAtomEnergyGpuKernel, float, int)
} // namespace kernel
} // namespace mindspore

1
mindspore/ccsrc/backend/kernel_compiler/gpu/sponge/bond/bond_atom_energy_cuda_gpu_kernel.cc
View File

@ -28,6 +28,5 @@ MS_REG_GPU_KERNEL_TWO(BondAtomEnergy,
.AddInputAttr(kNumberTypeFloat32)
.AddOutputAttr(kNumberTypeFloat32),
BondAtomEnergyCudaGpuKernel, float, int)
} // namespace kernel
} // namespace mindspore

1
mindspore/ccsrc/backend/kernel_compiler/gpu/sponge/bond/bond_energy_cuda_gpu_kernel.cc
View File

@ -28,6 +28,5 @@ MS_REG_GPU_KERNEL_TWO(BondEnergy,
.AddInputAttr(kNumberTypeFloat32)
.AddOutputAttr(kNumberTypeFloat32),
BondEnergyCudaGpuKernel, float, int)
} // namespace kernel
} // namespace mindspore

1
mindspore/ccsrc/backend/kernel_compiler/gpu/sponge/bond/bond_force_cuda_gpu_kernel.cc
View File

@ -28,6 +28,5 @@ MS_REG_GPU_KERNEL_TWO(BondForce,
.AddInputAttr(kNumberTypeFloat32)
.AddOutputAttr(kNumberTypeFloat32),
BondForceCudaGpuKernel, float, int)
} // namespace kernel
} // namespace mindspore

1
mindspore/ccsrc/backend/kernel_compiler/gpu/sponge/bond/bond_force_with_atom_energy_kernel.cc
View File

@ -29,6 +29,5 @@ MS_REG_GPU_KERNEL_TWO(BondForceWithAtomEnergy,
.AddOutputAttr(kNumberTypeFloat32)
.AddOutputAttr(kNumberTypeFloat32),
BondForceWithAtomEnergyGpuKernel, float, int)
} // namespace kernel
} // namespace mindspore

1
mindspore/ccsrc/backend/kernel_compiler/gpu/sponge/bond/bond_force_with_atom_virial_kernel.cc
View File

@ -29,6 +29,5 @@ MS_REG_GPU_KERNEL_TWO(BondForceWithAtomVirial,
.AddOutputAttr(kNumberTypeFloat32)
.AddOutputAttr(kNumberTypeFloat32),
BondForceWithAtomVirialGpuKernel, float, int)
} // namespace kernel
} // namespace mindspore

1
mindspore/ccsrc/backend/kernel_compiler/gpu/sponge/common/crd_to_uint_crd_kernel.cc
View File

@ -22,6 +22,5 @@ MS_REG_GPU_KERNEL_TWO(
CrdToUintCrd,
KernelAttr().AddInputAttr(kNumberTypeFloat32).AddInputAttr(kNumberTypeFloat32).AddOutputAttr(kNumberTypeUInt32),
CrdToUintCrdGpuKernel, float, unsigned int)
} // namespace kernel
} // namespace mindspore

1
mindspore/ccsrc/backend/kernel_compiler/gpu/sponge/common/crd_to_uint_crd_kernel.h
View File

@ -28,7 +28,6 @@
namespace mindspore {
namespace kernel {
template <typename T, typename T1>
class CrdToUintCrdGpuKernel : public GpuKernel {
public:

1
mindspore/ccsrc/backend/kernel_compiler/gpu/sponge/common/getcenter_kernel.cc
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@ -22,6 +22,5 @@ MS_REG_GPU_KERNEL_TWO(
GetCenterOfGeometry,
KernelAttr().AddInputAttr(kNumberTypeInt32).AddInputAttr(kNumberTypeFloat32).AddOutputAttr(kNumberTypeFloat32),
GetCenterOfGeometryGpuKernel, float, int)
} // namespace kernel
} // namespace mindspore

1
mindspore/ccsrc/backend/kernel_compiler/gpu/sponge/common/getcenter_kernel.h
View File

@ -28,7 +28,6 @@
namespace mindspore {
namespace kernel {
template <typename T, typename T1>
class GetCenterOfGeometryGpuKernel : public GpuKernel {
public:

1
mindspore/ccsrc/backend/kernel_compiler/gpu/sponge/common/mdtemperature_kernel.cc
View File

@ -26,6 +26,5 @@ MS_REG_GPU_KERNEL_TWO(MDTemperature,
.AddInputAttr(kNumberTypeFloat32)
.AddOutputAttr(kNumberTypeFloat32),
MDTemperatureGpuKernel, float, int)
} // namespace kernel
} // namespace mindspore

1
mindspore/ccsrc/backend/kernel_compiler/gpu/sponge/common/mdtemperature_kernel.h
View File

@ -28,7 +28,6 @@
namespace mindspore {
namespace kernel {
template <typename T, typename T1>
class MDTemperatureGpuKernel : public GpuKernel {
public:

1
mindspore/ccsrc/backend/kernel_compiler/gpu/sponge/common/transfer_kernel.cc
View File

@ -22,6 +22,5 @@ MS_REG_GPU_KERNEL_TWO(
TransferCrd,
KernelAttr().AddInputAttr(kNumberTypeFloat32).AddOutputAttr(kNumberTypeFloat32).AddOutputAttr(kNumberTypeFloat32),
TransferGpuKernel, float, int)
} // namespace kernel
} // namespace mindspore

1
mindspore/ccsrc/backend/kernel_compiler/gpu/sponge/dihedral/dihedral_atom_energy_kernel.cc
View File

@ -33,6 +33,5 @@ MS_REG_GPU_KERNEL_TWO(DihedralAtomEnergy,
.AddInputAttr(kNumberTypeFloat32)
.AddOutputAttr(kNumberTypeFloat32),
DihedralAtomEnergyGpuKernel, float, int)
} // namespace kernel
} // namespace mindspore

1
mindspore/ccsrc/backend/kernel_compiler/gpu/sponge/dihedral/dihedral_energy_kernel.cc
View File

@ -33,6 +33,5 @@ MS_REG_GPU_KERNEL_TWO(DihedralEnergy,
.AddInputAttr(kNumberTypeFloat32)
.AddOutputAttr(kNumberTypeFloat32),
DihedralEnergyGpuKernel, float, int)
} // namespace kernel
} // namespace mindspore

1
mindspore/ccsrc/backend/kernel_compiler/gpu/sponge/dihedral/dihedral_force_kernel.cc
View File

@ -33,6 +33,5 @@ MS_REG_GPU_KERNEL_TWO(DihedralForce,
.AddInputAttr(kNumberTypeFloat32)
.AddOutputAttr(kNumberTypeFloat32),
DihedralForceGpuKernel, float, int)
} // namespace kernel
} // namespace mindspore

1
mindspore/ccsrc/backend/kernel_compiler/gpu/sponge/dihedral/dihedral_force_with_atom_energy_kernel.cc
View File

@ -34,6 +34,5 @@ MS_REG_GPU_KERNEL_TWO(DihedralForceWithAtomEnergy,
.AddOutputAttr(kNumberTypeFloat32)
.AddOutputAttr(kNumberTypeFloat32),
DihedralForceWithAtomEnergyGpuKernel, float, int)
} // namespace kernel
} // namespace mindspore

1
mindspore/ccsrc/backend/kernel_compiler/gpu/sponge/lj/lj_energy_kernel.cc
View File

@ -29,6 +29,5 @@ MS_REG_GPU_KERNEL_TWO(LJEnergy,
.AddInputAttr(kNumberTypeFloat32)
.AddOutputAttr(kNumberTypeFloat32),
LJEnergyGpuKernel, float, int)
} // namespace kernel
} // namespace mindspore

1
mindspore/ccsrc/backend/kernel_compiler/gpu/sponge/lj/lj_force_kernel.cc
View File

@ -29,6 +29,5 @@ MS_REG_GPU_KERNEL_TWO(LJForce,
.AddInputAttr(kNumberTypeFloat32)
.AddOutputAttr(kNumberTypeFloat32),
LJForceGpuKernel, float, int)
} // namespace kernel
} // namespace mindspore

1
mindspore/ccsrc/backend/kernel_compiler/gpu/sponge/lj/lj_force_with_pme_direct_force_kernel.cc
View File

@ -29,6 +29,5 @@ MS_REG_GPU_KERNEL_TWO(LJForceWithPMEDirectForce,
.AddInputAttr(kNumberTypeFloat32)
.AddOutputAttr(kNumberTypeFloat32),
LJForceWithPMEDirectForceGpuKernel, float, int)
} // namespace kernel
} // namespace mindspore

1
mindspore/ccsrc/backend/kernel_compiler/gpu/sponge/nb14/dihedral_14_cf_atom_energy_kernel.cc
View File

@ -29,6 +29,5 @@ MS_REG_GPU_KERNEL_TWO(Dihedral14CFAtomEnergy,
.AddInputAttr(kNumberTypeFloat32)
.AddOutputAttr(kNumberTypeFloat32),
Dihedral14CFAtomEnergyGpuKernel, float, int)
} // namespace kernel
} // namespace mindspore

1
mindspore/ccsrc/backend/kernel_compiler/gpu/sponge/nb14/dihedral_14_cf_atom_energy_kernel.h
View File

@ -28,7 +28,6 @@
namespace mindspore {
namespace kernel {
template <typename T, typename T1>
class Dihedral14CFAtomEnergyGpuKernel : public GpuKernel {
public:

1
mindspore/ccsrc/backend/kernel_compiler/gpu/sponge/nb14/dihedral_14_cf_energy_kernel.cc
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@ -29,6 +29,5 @@ MS_REG_GPU_KERNEL_TWO(Dihedral14CFEnergy,
.AddInputAttr(kNumberTypeFloat32)
.AddOutputAttr(kNumberTypeFloat32),
Dihedral14CFEnergyGpuKernel, float, int)
} // namespace kernel
} // namespace mindspore

1
mindspore/ccsrc/backend/kernel_compiler/gpu/sponge/nb14/dihedral_14_cf_energy_kernel.h
View File

@ -28,7 +28,6 @@
namespace mindspore {
namespace kernel {
template <typename T, typename T1>
class Dihedral14CFEnergyGpuKernel : public GpuKernel {
public:

1
mindspore/ccsrc/backend/kernel_compiler/gpu/sponge/nb14/dihedral_14_lj_atom_energy_kernel.cc
View File

@ -31,6 +31,5 @@ MS_REG_GPU_KERNEL_TWO(Dihedral14LJAtomEnergy,
.AddInputAttr(kNumberTypeFloat32)
.AddOutputAttr(kNumberTypeFloat32),
Dihedral14LJAtomEnergyGpuKernel, float, int)
} // namespace kernel
} // namespace mindspore

1
mindspore/ccsrc/backend/kernel_compiler/gpu/sponge/nb14/dihedral_14_lj_atom_energy_kernel.h
View File

@ -28,7 +28,6 @@
namespace mindspore {
namespace kernel {
template <typename T, typename T1>
class Dihedral14LJAtomEnergyGpuKernel : public GpuKernel {
public:

1
mindspore/ccsrc/backend/kernel_compiler/gpu/sponge/nb14/dihedral_14_lj_cf_force_with_atom_energy_kernel.cc
View File

@ -33,6 +33,5 @@ MS_REG_GPU_KERNEL_TWO(Dihedral14LJCFForceWithAtomEnergy,
.AddOutputAttr(kNumberTypeFloat32)
.AddOutputAttr(kNumberTypeFloat32),
Dihedral14LJCFForceWithAtomEnergyGpuKernel, float, int)
} // namespace kernel
} // namespace mindspore

1
mindspore/ccsrc/backend/kernel_compiler/gpu/sponge/nb14/dihedral_14_lj_cf_force_with_atom_energy_kernel.h
View File

@ -28,7 +28,6 @@
namespace mindspore {
namespace kernel {
template <typename T, typename T1>
class Dihedral14LJCFForceWithAtomEnergyGpuKernel : public GpuKernel {
public:

1
mindspore/ccsrc/backend/kernel_compiler/gpu/sponge/nb14/dihedral_14_lj_energy_kernel.cc
View File

@ -31,6 +31,5 @@ MS_REG_GPU_KERNEL_TWO(Dihedral14LJEnergy,
.AddInputAttr(kNumberTypeFloat32)
.AddOutputAttr(kNumberTypeFloat32),
Dihedral14LJEnergyGpuKernel, float, int)
} // namespace kernel
} // namespace mindspore

1
mindspore/ccsrc/backend/kernel_compiler/gpu/sponge/nb14/dihedral_14_lj_energy_kernel.h
View File

@ -28,7 +28,6 @@
namespace mindspore {
namespace kernel {
template <typename T, typename T1>
class Dihedral14LJEnergyGpuKernel : public GpuKernel {
public:

1
mindspore/ccsrc/backend/kernel_compiler/gpu/sponge/nb14/dihedral_14_lj_force_gpu_kernel.cc
View File

@ -31,6 +31,5 @@ MS_REG_GPU_KERNEL_TWO(Dihedral14LJForce,
.AddInputAttr(kNumberTypeFloat32)
.AddOutputAttr(kNumberTypeFloat32),
Dihedral14LJForceGpuKernel, float, int)
} // namespace kernel
} // namespace mindspore

1
mindspore/ccsrc/backend/kernel_compiler/gpu/sponge/nb14/dihedral_14_lj_force_gpu_kernel.h
View File

@ -28,7 +28,6 @@
namespace mindspore {
namespace kernel {
template <typename T, typename T1>
class Dihedral14LJForceGpuKernel : public GpuKernel {
public:

1
mindspore/ccsrc/backend/kernel_compiler/gpu/sponge/nb14/dihedral_14_lj_force_with_direct_cf_kernel.cc
View File

@ -32,6 +32,5 @@ MS_REG_GPU_KERNEL_TWO(Dihedral14LJForceWithDirectCF,
.AddInputAttr(kNumberTypeFloat32)
.AddOutputAttr(kNumberTypeFloat32),
Dihedral14LJForceWithDirectCFGpuKernel, float, int)
} // namespace kernel
} // namespace mindspore

1
mindspore/ccsrc/backend/kernel_compiler/gpu/sponge/nb14/dihedral_14_lj_force_with_direct_cf_kernel.h
View File

@ -28,7 +28,6 @@
namespace mindspore {
namespace kernel {
template <typename T, typename T1>
class Dihedral14LJForceWithDirectCFGpuKernel : public GpuKernel {
public:

1
mindspore/ccsrc/backend/kernel_compiler/gpu/sponge/neighbor_list/neighbor_list_update_kernel.cc
View File

@ -41,6 +41,5 @@ MS_REG_GPU_KERNEL_TWO(NeighborListUpdate,
.AddInputAttr(kNumberTypeInt32)
.AddOutputAttr(kNumberTypeFloat32),
NeighborListUpdateGpuKernel, int, float)
} // namespace kernel
} // namespace mindspore

1
mindspore/ccsrc/backend/kernel_compiler/gpu/sponge/nvtit/md_iteration_leap_frog_kernel.cc
View File

@ -27,6 +27,5 @@ MS_REG_GPU_KERNEL_ONE(MDIterationLeapFrog,
.AddOutputAttr(kNumberTypeFloat32)
.AddOutputAttr(kNumberTypeFloat32),
MDIterationLeapFrogGpuKernel, float)
} // namespace kernel
} // namespace mindspore

1
mindspore/ccsrc/backend/kernel_compiler/gpu/sponge/nvtit/md_iteration_leap_frog_kernel.h
View File

@ -28,7 +28,6 @@
namespace mindspore {
namespace kernel {
template <typename T>
class MDIterationLeapFrogGpuKernel : public GpuKernel {
public:

1
mindspore/ccsrc/backend/kernel_compiler/gpu/sponge/nvtit/md_iteration_leap_frog_liujian_gpu_kernel.cc
View File

@ -30,6 +30,5 @@ MS_REG_GPU_KERNEL_TWO(MDIterationLeapFrogLiujian,
.AddInputAttr(kNumberTypeFloat32)
.AddOutputAttr(kNumberTypeFloat32),
MDIterationLeapFrogLiujianCudaGpuKernel, float, int)
} // namespace kernel
} // namespace mindspore

1
mindspore/ccsrc/backend/kernel_compiler/gpu/sponge/nvtit/md_iteration_setup_random_state.cc
View File

@ -20,6 +20,5 @@ namespace mindspore {
namespace kernel {
MS_REG_GPU_KERNEL_TWO(MDIterationSetupRandState, KernelAttr().AddOutputAttr(kNumberTypeFloat32),
MDIterationSetupRandStateGpuKernel, float, int)
} // namespace kernel
} // namespace mindspore

1
mindspore/ccsrc/backend/kernel_compiler/gpu/sponge/pme/pme_energy_kernel.cc
View File

@ -32,6 +32,5 @@ MS_REG_GPU_KERNEL_TWO(PMEEnergy,
.AddOutputAttr(kNumberTypeFloat32)
.AddOutputAttr(kNumberTypeFloat32),
PMEEnergyGpuKernel, float, int)
} // namespace kernel
} // namespace mindspore

14
mindspore/ccsrc/backend/kernel_compiler/gpu/sponge/pme/pme_energy_kernel.h
View File

@ -42,10 +42,7 @@ class PMEEnergyGpuKernel : public GpuKernel {
float box_length_0 = static_cast<float>(GetAttr<float_t>(kernel_node, "box_length_0"));
float box_length_1 = static_cast<float>(GetAttr<float_t>(kernel_node, "box_length_1"));
float box_length_2 = static_cast<float>(GetAttr<float_t>(kernel_node, "box_length_2"));
std::vector<float> h_box_length(3);
h_box_length[0] = box_length_0;
h_box_length[1] = box_length_1;
h_box_length[2] = box_length_2;
std::vector<float> h_box_length{box_length_0, box_length_1, box_length_2};
VECTOR *box_length = reinterpret_cast<VECTOR *>(h_box_length.data());
cufftPlan3d(&PME_plan_r2c, fftx, ffty, fftz, CUFFT_R2C);
cufftPlan3d(&PME_plan_c2r, fftx, ffty, fftz, CUFFT_C2R);
@ -191,6 +188,7 @@ class PMEEnergyGpuKernel : public GpuKernel {
res.y *= t;
return res;
}
float M_(float u, int n) {
if (n == 2) {
if (u > 2 || u < 0) return 0;
@ -199,6 +197,7 @@ class PMEEnergyGpuKernel : public GpuKernel {
return u / (n - 1) * M_(u, n - 1) + (n - u) / (n - 1) * M_(u - 1, n - 1);
}
}
float getb(int k, int NFFT, int B_order) {
cufftComplex tempc, tempc2, res;
float tempf;
@ -211,7 +210,12 @@ class PMEEnergyGpuKernel : public GpuKernel {
for (int kk = 0; kk < (B_order - 1); kk++) {
tempc.x = 0;
tempc.y = 2 * PI * k / NFFT * kk;
if (NFFT == 0) {
MS_LOG(ERROR) << "Divide by zero.";
break;
} else {
tempc.y = 2 * PI * k / NFFT * kk;
}
tempc = expc(tempc);
tempf = M_(kk + 1, B_order);
tempc2.x += tempf * tempc.x;

1
mindspore/ccsrc/backend/kernel_compiler/gpu/sponge/pme/pme_excluded_force_kernel.cc
View File

@ -27,6 +27,5 @@ MS_REG_GPU_KERNEL_TWO(PMEExcludedForce,
.AddInputAttr(kNumberTypeInt32)
.AddOutputAttr(kNumberTypeFloat32),
PMEExcludedForceGpuKernel, float, int)
} // namespace kernel
} // namespace mindspore

1
mindspore/ccsrc/backend/kernel_compiler/gpu/sponge/pme/pme_reciprocal_force_kernel.cc
View File

@ -21,6 +21,5 @@ MS_REG_GPU_KERNEL_TWO(
PMEReciprocalForce,
KernelAttr().AddInputAttr(kNumberTypeUInt32).AddInputAttr(kNumberTypeFloat32).AddOutputAttr(kNumberTypeFloat32),
PMEReciprocalForceGpuKernel, float, int)
} // namespace kernel
} // namespace mindspore

14
mindspore/ccsrc/backend/kernel_compiler/gpu/sponge/pme/pme_reciprocal_force_kernel.h
View File

@ -46,10 +46,7 @@ class PMEReciprocalForceGpuKernel : public GpuKernel {
float box_length_0 = static_cast<float>(GetAttr<float_t>(kernel_node, "box_length_0"));
float box_length_1 = static_cast<float>(GetAttr<float_t>(kernel_node, "box_length_1"));
float box_length_2 = static_cast<float>(GetAttr<float_t>(kernel_node, "box_length_2"));
std::vector<float> h_box_length(3);
h_box_length[0] = box_length_0;
h_box_length[1] = box_length_1;
h_box_length[2] = box_length_2;
std::vector<float> h_box_length{box_length_0, box_length_1, box_length_2};
VECTOR *box_length = reinterpret_cast<VECTOR *>(h_box_length.data());
PME_inverse_box_vector.x = static_cast<float>(fftx) / box_length[0].x;
PME_inverse_box_vector.y = static_cast<float>(ffty) / box_length[0].y;
@ -170,6 +167,7 @@ class PMEReciprocalForceGpuKernel : public GpuKernel {
res.y *= t;
return res;
}
float M_(float u, int n) {
if (n == 2) {
if (u > 2 || u < 0) return 0;
@ -178,6 +176,7 @@ class PMEReciprocalForceGpuKernel : public GpuKernel {
return u / (n - 1) * M_(u, n - 1) + (n - u) / (n - 1) * M_(u - 1, n - 1);
}
}
float getb(int k, int NFFT, int B_order) {
cufftComplex tempc, tempc2, res;
float tempf;
@ -190,7 +189,12 @@ class PMEReciprocalForceGpuKernel : public GpuKernel {
for (int kk = 0; kk < (B_order - 1); kk++) {
tempc.x = 0;
tempc.y = 2 * PI * k / NFFT * kk;
if (NFFT == 0) {
MS_LOG(ERROR) << "Divide by zero.";
break;
} else {
tempc.y = 2 * PI * k / NFFT * kk;
}
tempc = expc(tempc);
tempf = M_(kk + 1, B_order);
tempc2.x += tempf * tempc.x;

6
mindspore/ops/operations/sponge_ops.py
View File

@ -1833,6 +1833,9 @@ class PMEReciprocalForce(PrimitiveWithInfer):
validator.check_value_type('fftx', fftx, (int), self.name)
validator.check_value_type('ffty', ffty, (int), self.name)
validator.check_value_type('fftz', fftz, (int), self.name)
validator.check_value_type('box_length_0', box_length_0, (float), self.name)
validator.check_value_type('box_length_1', box_length_1, (float), self.name)
validator.check_value_type('box_length_2', box_length_2, (float), self.name)
self.atom_numbers = atom_numbers
self.beta = beta
self.fftx = fftx
@ -2002,6 +2005,9 @@ class PMEEnergy(PrimitiveWithInfer):
validator.check_value_type('fftx', fftx, (int), self.name)
validator.check_value_type('ffty', ffty, (int), self.name)
validator.check_value_type('fftz', fftz, (int), self.name)
validator.check_value_type('box_length_0', box_length_0, (float), self.name)
validator.check_value_type('box_length_1', box_length_1, (float), self.name)
validator.check_value_type('box_length_2', box_length_2, (float), self.name)
self.atom_numbers = atom_numbers
self.excluded_numbers = excluded_numbers
self.beta = beta

2
model_zoo/research/hpc/sponge/src/angle.py
View File

@ -34,7 +34,6 @@ class Angle:
self.angle_with_H_numbers = value[4]
self.angle_without_H_numbers = value[5]
self.angle_numbers = self.angle_with_H_numbers + self.angle_without_H_numbers
# print(self.angle_numbers)
information = []
information.extend(value)
while count < 15:
@ -108,7 +107,6 @@ class Angle:
if "%FORMAT" in context[start_idx]:
continue
else:
# print(start_idx)
value = list(map(float, context[start_idx].strip().split()))
information.extend(value)
count += len(value)

1
model_zoo/research/hpc/sponge/src/md_information.py
View File

@ -154,7 +154,6 @@ class md_information:
self.simulation_start_time = float(context[1].strip().split()[1])
while count <= 6 * self.atom_numbers + 3:
start_idx += 1
# print(start_idx)
value = list(map(float, context[start_idx].strip().split()))
information.extend(value)
count += len(value)