!15042 fix sponge ops

From: @jiahongqian
Reviewed-by: @ljl0711,@wang_zi_dong
Signed-off-by: @wang_zi_dong

mindspore/ccsrc/backend/kernel_compiler/gpu/sponge/angle/angle_atom_energy_kernel.cc

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

mindspore/ccsrc/backend/kernel_compiler/gpu/sponge/angle/angle_energy_kernel.cc

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

mindspore/ccsrc/backend/kernel_compiler/gpu/sponge/angle/angle_force_kernel.cc

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

mindspore/ccsrc/backend/kernel_compiler/gpu/sponge/angle/angle_force_with_atom_energy_kernel.cc

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

mindspore/ccsrc/backend/kernel_compiler/gpu/sponge/bond/bond_atom_energy_cuda_gpu_kernel.cc

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

mindspore/ccsrc/backend/kernel_compiler/gpu/sponge/bond/bond_energy_cuda_gpu_kernel.cc

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

mindspore/ccsrc/backend/kernel_compiler/gpu/sponge/bond/bond_force_cuda_gpu_kernel.cc

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

mindspore/ccsrc/backend/kernel_compiler/gpu/sponge/bond/bond_force_with_atom_energy_kernel.cc

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

mindspore/ccsrc/backend/kernel_compiler/gpu/sponge/bond/bond_force_with_atom_virial_kernel.cc

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

mindspore/ccsrc/backend/kernel_compiler/gpu/sponge/common/crd_to_uint_crd_kernel.cc

@@ -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

mindspore/ccsrc/backend/kernel_compiler/gpu/sponge/common/crd_to_uint_crd_kernel.h

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

mindspore/ccsrc/backend/kernel_compiler/gpu/sponge/common/getcenter_kernel.cc

@@ -22,6 +22,5 @@ MS_REG_GPU_KERNEL_TWO(
   GetCenterOfGeometry,
   KernelAttr().AddInputAttr(kNumberTypeInt32).AddInputAttr(kNumberTypeFloat32).AddOutputAttr(kNumberTypeFloat32),
   GetCenterOfGeometryGpuKernel, float, int)
-
 }  // namespace kernel
 }  // namespace mindspore

mindspore/ccsrc/backend/kernel_compiler/gpu/sponge/common/getcenter_kernel.h

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

mindspore/ccsrc/backend/kernel_compiler/gpu/sponge/common/mdtemperature_kernel.cc

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

mindspore/ccsrc/backend/kernel_compiler/gpu/sponge/common/mdtemperature_kernel.h

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

mindspore/ccsrc/backend/kernel_compiler/gpu/sponge/common/transfer_kernel.cc

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

mindspore/ccsrc/backend/kernel_compiler/gpu/sponge/dihedral/dihedral_atom_energy_kernel.cc

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

mindspore/ccsrc/backend/kernel_compiler/gpu/sponge/dihedral/dihedral_energy_kernel.cc

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

mindspore/ccsrc/backend/kernel_compiler/gpu/sponge/dihedral/dihedral_force_kernel.cc

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

mindspore/ccsrc/backend/kernel_compiler/gpu/sponge/dihedral/dihedral_force_with_atom_energy_kernel.cc

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

mindspore/ccsrc/backend/kernel_compiler/gpu/sponge/lj/lj_energy_kernel.cc

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

mindspore/ccsrc/backend/kernel_compiler/gpu/sponge/lj/lj_force_kernel.cc

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

mindspore/ccsrc/backend/kernel_compiler/gpu/sponge/lj/lj_force_with_pme_direct_force_kernel.cc

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

mindspore/ccsrc/backend/kernel_compiler/gpu/sponge/nb14/dihedral_14_cf_atom_energy_kernel.cc

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

mindspore/ccsrc/backend/kernel_compiler/gpu/sponge/nb14/dihedral_14_cf_atom_energy_kernel.h

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

mindspore/ccsrc/backend/kernel_compiler/gpu/sponge/nb14/dihedral_14_cf_energy_kernel.cc

@@ -29,6 +29,5 @@ MS_REG_GPU_KERNEL_TWO(Dihedral14CFEnergy,
                         .AddInputAttr(kNumberTypeFloat32)
                         .AddOutputAttr(kNumberTypeFloat32),
                       Dihedral14CFEnergyGpuKernel, float, int)
-
 }  // namespace kernel
 }  // namespace mindspore

mindspore/ccsrc/backend/kernel_compiler/gpu/sponge/nb14/dihedral_14_cf_energy_kernel.h

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

mindspore/ccsrc/backend/kernel_compiler/gpu/sponge/nb14/dihedral_14_lj_atom_energy_kernel.cc

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

mindspore/ccsrc/backend/kernel_compiler/gpu/sponge/nb14/dihedral_14_lj_atom_energy_kernel.h

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

mindspore/ccsrc/backend/kernel_compiler/gpu/sponge/nb14/dihedral_14_lj_cf_force_with_atom_energy_kernel.cc

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

mindspore/ccsrc/backend/kernel_compiler/gpu/sponge/nb14/dihedral_14_lj_cf_force_with_atom_energy_kernel.h

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

mindspore/ccsrc/backend/kernel_compiler/gpu/sponge/nb14/dihedral_14_lj_energy_kernel.cc

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

mindspore/ccsrc/backend/kernel_compiler/gpu/sponge/nb14/dihedral_14_lj_energy_kernel.h

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

mindspore/ccsrc/backend/kernel_compiler/gpu/sponge/nb14/dihedral_14_lj_force_gpu_kernel.cc

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

mindspore/ccsrc/backend/kernel_compiler/gpu/sponge/nb14/dihedral_14_lj_force_gpu_kernel.h

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

mindspore/ccsrc/backend/kernel_compiler/gpu/sponge/nb14/dihedral_14_lj_force_with_direct_cf_kernel.cc

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

mindspore/ccsrc/backend/kernel_compiler/gpu/sponge/nb14/dihedral_14_lj_force_with_direct_cf_kernel.h

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

mindspore/ccsrc/backend/kernel_compiler/gpu/sponge/neighbor_list/neighbor_list_update_kernel.cc

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

mindspore/ccsrc/backend/kernel_compiler/gpu/sponge/nvtit/md_iteration_leap_frog_kernel.cc

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

mindspore/ccsrc/backend/kernel_compiler/gpu/sponge/nvtit/md_iteration_leap_frog_kernel.h

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

mindspore/ccsrc/backend/kernel_compiler/gpu/sponge/nvtit/md_iteration_leap_frog_liujian_gpu_kernel.cc

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

mindspore/ccsrc/backend/kernel_compiler/gpu/sponge/nvtit/md_iteration_setup_random_state.cc

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

mindspore/ccsrc/backend/kernel_compiler/gpu/sponge/pme/pme_energy_kernel.cc

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

mindspore/ccsrc/backend/kernel_compiler/gpu/sponge/pme/pme_energy_kernel.h

@@ -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;

mindspore/ccsrc/backend/kernel_compiler/gpu/sponge/pme/pme_excluded_force_kernel.cc

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

mindspore/ccsrc/backend/kernel_compiler/gpu/sponge/pme/pme_reciprocal_force_kernel.cc

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

mindspore/ccsrc/backend/kernel_compiler/gpu/sponge/pme/pme_reciprocal_force_kernel.h

@@ -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;

mindspore/ops/operations/sponge_ops.py

@@ -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