forked from mindspore-Ecosystem/mindspore
0413 sponge case rm case
This commit is contained in:
parent
5694cf4753
commit
f09bc22d4d
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@ -29,6 +29,5 @@ MS_REG_GPU_KERNEL_TWO(AngleAtomEnergy,
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.AddInputAttr(kNumberTypeFloat32)
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.AddInputAttr(kNumberTypeFloat32)
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.AddOutputAttr(kNumberTypeFloat32),
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.AddOutputAttr(kNumberTypeFloat32),
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AngleAtomEnergyGpuKernel, float, int)
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AngleAtomEnergyGpuKernel, float, int)
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} // namespace kernel
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} // namespace kernel
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} // namespace mindspore
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} // namespace mindspore
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@ -29,6 +29,5 @@ MS_REG_GPU_KERNEL_TWO(AngleEnergy,
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.AddInputAttr(kNumberTypeFloat32)
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.AddInputAttr(kNumberTypeFloat32)
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.AddOutputAttr(kNumberTypeFloat32),
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.AddOutputAttr(kNumberTypeFloat32),
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AngleEnergyGpuKernel, float, int)
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AngleEnergyGpuKernel, float, int)
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} // namespace kernel
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} // namespace kernel
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} // namespace mindspore
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} // namespace mindspore
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@ -29,6 +29,5 @@ MS_REG_GPU_KERNEL_TWO(AngleForce,
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.AddInputAttr(kNumberTypeFloat32)
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.AddInputAttr(kNumberTypeFloat32)
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.AddOutputAttr(kNumberTypeFloat32),
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.AddOutputAttr(kNumberTypeFloat32),
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AngleForceGpuKernel, float, int)
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AngleForceGpuKernel, float, int)
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} // namespace kernel
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} // namespace kernel
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} // namespace mindspore
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} // namespace mindspore
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@ -30,6 +30,5 @@ MS_REG_GPU_KERNEL_TWO(AngleForceWithAtomEnergy,
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.AddOutputAttr(kNumberTypeFloat32)
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.AddOutputAttr(kNumberTypeFloat32)
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.AddOutputAttr(kNumberTypeFloat32),
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.AddOutputAttr(kNumberTypeFloat32),
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AngleForceWithAtomEnergyGpuKernel, float, int)
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AngleForceWithAtomEnergyGpuKernel, float, int)
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} // namespace kernel
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} // namespace kernel
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} // namespace mindspore
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} // namespace mindspore
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@ -28,6 +28,5 @@ MS_REG_GPU_KERNEL_TWO(BondAtomEnergy,
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.AddInputAttr(kNumberTypeFloat32)
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.AddInputAttr(kNumberTypeFloat32)
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.AddOutputAttr(kNumberTypeFloat32),
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.AddOutputAttr(kNumberTypeFloat32),
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BondAtomEnergyCudaGpuKernel, float, int)
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BondAtomEnergyCudaGpuKernel, float, int)
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} // namespace kernel
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} // namespace kernel
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} // namespace mindspore
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} // namespace mindspore
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@ -28,6 +28,5 @@ MS_REG_GPU_KERNEL_TWO(BondEnergy,
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.AddInputAttr(kNumberTypeFloat32)
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.AddInputAttr(kNumberTypeFloat32)
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.AddOutputAttr(kNumberTypeFloat32),
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.AddOutputAttr(kNumberTypeFloat32),
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BondEnergyCudaGpuKernel, float, int)
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BondEnergyCudaGpuKernel, float, int)
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} // namespace kernel
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} // namespace kernel
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} // namespace mindspore
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} // namespace mindspore
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@ -28,6 +28,5 @@ MS_REG_GPU_KERNEL_TWO(BondForce,
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.AddInputAttr(kNumberTypeFloat32)
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.AddInputAttr(kNumberTypeFloat32)
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.AddOutputAttr(kNumberTypeFloat32),
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.AddOutputAttr(kNumberTypeFloat32),
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BondForceCudaGpuKernel, float, int)
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BondForceCudaGpuKernel, float, int)
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} // namespace kernel
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} // namespace kernel
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} // namespace mindspore
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} // namespace mindspore
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@ -29,6 +29,5 @@ MS_REG_GPU_KERNEL_TWO(BondForceWithAtomEnergy,
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.AddOutputAttr(kNumberTypeFloat32)
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.AddOutputAttr(kNumberTypeFloat32)
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.AddOutputAttr(kNumberTypeFloat32),
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.AddOutputAttr(kNumberTypeFloat32),
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BondForceWithAtomEnergyGpuKernel, float, int)
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BondForceWithAtomEnergyGpuKernel, float, int)
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} // namespace kernel
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} // namespace kernel
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} // namespace mindspore
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} // namespace mindspore
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@ -29,6 +29,5 @@ MS_REG_GPU_KERNEL_TWO(BondForceWithAtomVirial,
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.AddOutputAttr(kNumberTypeFloat32)
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.AddOutputAttr(kNumberTypeFloat32)
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.AddOutputAttr(kNumberTypeFloat32),
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.AddOutputAttr(kNumberTypeFloat32),
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BondForceWithAtomVirialGpuKernel, float, int)
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BondForceWithAtomVirialGpuKernel, float, int)
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} // namespace kernel
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} // namespace kernel
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} // namespace mindspore
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} // namespace mindspore
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@ -22,6 +22,5 @@ MS_REG_GPU_KERNEL_TWO(
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CrdToUintCrd,
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CrdToUintCrd,
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KernelAttr().AddInputAttr(kNumberTypeFloat32).AddInputAttr(kNumberTypeFloat32).AddOutputAttr(kNumberTypeUInt32),
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KernelAttr().AddInputAttr(kNumberTypeFloat32).AddInputAttr(kNumberTypeFloat32).AddOutputAttr(kNumberTypeUInt32),
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CrdToUintCrdGpuKernel, float, unsigned int)
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CrdToUintCrdGpuKernel, float, unsigned int)
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} // namespace kernel
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} // namespace kernel
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} // namespace mindspore
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} // namespace mindspore
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@ -28,7 +28,6 @@
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namespace mindspore {
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namespace mindspore {
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namespace kernel {
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namespace kernel {
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template <typename T, typename T1>
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template <typename T, typename T1>
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class CrdToUintCrdGpuKernel : public GpuKernel {
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class CrdToUintCrdGpuKernel : public GpuKernel {
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public:
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public:
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@ -22,6 +22,5 @@ MS_REG_GPU_KERNEL_TWO(
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GetCenterOfGeometry,
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GetCenterOfGeometry,
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KernelAttr().AddInputAttr(kNumberTypeInt32).AddInputAttr(kNumberTypeFloat32).AddOutputAttr(kNumberTypeFloat32),
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KernelAttr().AddInputAttr(kNumberTypeInt32).AddInputAttr(kNumberTypeFloat32).AddOutputAttr(kNumberTypeFloat32),
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GetCenterOfGeometryGpuKernel, float, int)
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GetCenterOfGeometryGpuKernel, float, int)
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} // namespace kernel
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} // namespace kernel
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} // namespace mindspore
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} // namespace mindspore
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@ -28,7 +28,6 @@
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namespace mindspore {
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namespace mindspore {
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namespace kernel {
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namespace kernel {
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template <typename T, typename T1>
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template <typename T, typename T1>
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class GetCenterOfGeometryGpuKernel : public GpuKernel {
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class GetCenterOfGeometryGpuKernel : public GpuKernel {
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public:
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public:
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@ -26,6 +26,5 @@ MS_REG_GPU_KERNEL_TWO(MDTemperature,
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.AddInputAttr(kNumberTypeFloat32)
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.AddInputAttr(kNumberTypeFloat32)
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.AddOutputAttr(kNumberTypeFloat32),
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.AddOutputAttr(kNumberTypeFloat32),
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MDTemperatureGpuKernel, float, int)
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MDTemperatureGpuKernel, float, int)
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} // namespace kernel
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} // namespace kernel
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} // namespace mindspore
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} // namespace mindspore
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@ -28,7 +28,6 @@
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namespace mindspore {
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namespace mindspore {
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namespace kernel {
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namespace kernel {
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template <typename T, typename T1>
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template <typename T, typename T1>
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class MDTemperatureGpuKernel : public GpuKernel {
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class MDTemperatureGpuKernel : public GpuKernel {
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public:
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public:
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@ -22,6 +22,5 @@ MS_REG_GPU_KERNEL_TWO(
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TransferCrd,
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TransferCrd,
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KernelAttr().AddInputAttr(kNumberTypeFloat32).AddOutputAttr(kNumberTypeFloat32).AddOutputAttr(kNumberTypeFloat32),
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KernelAttr().AddInputAttr(kNumberTypeFloat32).AddOutputAttr(kNumberTypeFloat32).AddOutputAttr(kNumberTypeFloat32),
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TransferGpuKernel, float, int)
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TransferGpuKernel, float, int)
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} // namespace kernel
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} // namespace kernel
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} // namespace mindspore
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} // namespace mindspore
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@ -33,6 +33,5 @@ MS_REG_GPU_KERNEL_TWO(DihedralAtomEnergy,
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.AddInputAttr(kNumberTypeFloat32)
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.AddInputAttr(kNumberTypeFloat32)
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.AddOutputAttr(kNumberTypeFloat32),
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.AddOutputAttr(kNumberTypeFloat32),
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DihedralAtomEnergyGpuKernel, float, int)
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DihedralAtomEnergyGpuKernel, float, int)
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} // namespace kernel
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} // namespace kernel
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} // namespace mindspore
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} // namespace mindspore
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@ -33,6 +33,5 @@ MS_REG_GPU_KERNEL_TWO(DihedralEnergy,
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.AddInputAttr(kNumberTypeFloat32)
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.AddInputAttr(kNumberTypeFloat32)
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.AddOutputAttr(kNumberTypeFloat32),
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.AddOutputAttr(kNumberTypeFloat32),
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DihedralEnergyGpuKernel, float, int)
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DihedralEnergyGpuKernel, float, int)
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} // namespace kernel
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} // namespace kernel
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} // namespace mindspore
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} // namespace mindspore
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@ -33,6 +33,5 @@ MS_REG_GPU_KERNEL_TWO(DihedralForce,
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.AddInputAttr(kNumberTypeFloat32)
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.AddInputAttr(kNumberTypeFloat32)
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.AddOutputAttr(kNumberTypeFloat32),
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.AddOutputAttr(kNumberTypeFloat32),
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DihedralForceGpuKernel, float, int)
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DihedralForceGpuKernel, float, int)
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} // namespace kernel
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} // namespace kernel
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} // namespace mindspore
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} // namespace mindspore
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@ -34,6 +34,5 @@ MS_REG_GPU_KERNEL_TWO(DihedralForceWithAtomEnergy,
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.AddOutputAttr(kNumberTypeFloat32)
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.AddOutputAttr(kNumberTypeFloat32)
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.AddOutputAttr(kNumberTypeFloat32),
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.AddOutputAttr(kNumberTypeFloat32),
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DihedralForceWithAtomEnergyGpuKernel, float, int)
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DihedralForceWithAtomEnergyGpuKernel, float, int)
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} // namespace kernel
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} // namespace kernel
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} // namespace mindspore
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} // namespace mindspore
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@ -29,6 +29,5 @@ MS_REG_GPU_KERNEL_TWO(LJEnergy,
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.AddInputAttr(kNumberTypeFloat32)
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.AddInputAttr(kNumberTypeFloat32)
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.AddOutputAttr(kNumberTypeFloat32),
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.AddOutputAttr(kNumberTypeFloat32),
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LJEnergyGpuKernel, float, int)
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LJEnergyGpuKernel, float, int)
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} // namespace kernel
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} // namespace kernel
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} // namespace mindspore
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} // namespace mindspore
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@ -29,6 +29,5 @@ MS_REG_GPU_KERNEL_TWO(LJForce,
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.AddInputAttr(kNumberTypeFloat32)
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.AddInputAttr(kNumberTypeFloat32)
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.AddOutputAttr(kNumberTypeFloat32),
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.AddOutputAttr(kNumberTypeFloat32),
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LJForceGpuKernel, float, int)
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LJForceGpuKernel, float, int)
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} // namespace kernel
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} // namespace kernel
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} // namespace mindspore
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} // namespace mindspore
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@ -29,6 +29,5 @@ MS_REG_GPU_KERNEL_TWO(LJForceWithPMEDirectForce,
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.AddInputAttr(kNumberTypeFloat32)
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.AddInputAttr(kNumberTypeFloat32)
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.AddOutputAttr(kNumberTypeFloat32),
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.AddOutputAttr(kNumberTypeFloat32),
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LJForceWithPMEDirectForceGpuKernel, float, int)
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LJForceWithPMEDirectForceGpuKernel, float, int)
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} // namespace kernel
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} // namespace kernel
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} // namespace mindspore
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} // namespace mindspore
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@ -29,6 +29,5 @@ MS_REG_GPU_KERNEL_TWO(Dihedral14CFAtomEnergy,
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.AddInputAttr(kNumberTypeFloat32)
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.AddInputAttr(kNumberTypeFloat32)
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.AddOutputAttr(kNumberTypeFloat32),
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.AddOutputAttr(kNumberTypeFloat32),
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Dihedral14CFAtomEnergyGpuKernel, float, int)
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Dihedral14CFAtomEnergyGpuKernel, float, int)
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} // namespace kernel
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} // namespace kernel
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} // namespace mindspore
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} // namespace mindspore
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@ -28,7 +28,6 @@
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namespace mindspore {
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namespace mindspore {
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namespace kernel {
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namespace kernel {
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template <typename T, typename T1>
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template <typename T, typename T1>
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class Dihedral14CFAtomEnergyGpuKernel : public GpuKernel {
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class Dihedral14CFAtomEnergyGpuKernel : public GpuKernel {
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public:
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public:
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@ -29,6 +29,5 @@ MS_REG_GPU_KERNEL_TWO(Dihedral14CFEnergy,
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.AddInputAttr(kNumberTypeFloat32)
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.AddInputAttr(kNumberTypeFloat32)
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.AddOutputAttr(kNumberTypeFloat32),
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.AddOutputAttr(kNumberTypeFloat32),
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Dihedral14CFEnergyGpuKernel, float, int)
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Dihedral14CFEnergyGpuKernel, float, int)
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} // namespace kernel
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} // namespace kernel
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} // namespace mindspore
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} // namespace mindspore
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@ -28,7 +28,6 @@
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namespace mindspore {
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namespace mindspore {
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namespace kernel {
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namespace kernel {
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template <typename T, typename T1>
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template <typename T, typename T1>
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class Dihedral14CFEnergyGpuKernel : public GpuKernel {
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class Dihedral14CFEnergyGpuKernel : public GpuKernel {
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public:
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public:
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@ -31,6 +31,5 @@ MS_REG_GPU_KERNEL_TWO(Dihedral14LJAtomEnergy,
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.AddInputAttr(kNumberTypeFloat32)
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.AddInputAttr(kNumberTypeFloat32)
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.AddOutputAttr(kNumberTypeFloat32),
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.AddOutputAttr(kNumberTypeFloat32),
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Dihedral14LJAtomEnergyGpuKernel, float, int)
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Dihedral14LJAtomEnergyGpuKernel, float, int)
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} // namespace kernel
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} // namespace kernel
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} // namespace mindspore
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} // namespace mindspore
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@ -28,7 +28,6 @@
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namespace mindspore {
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namespace mindspore {
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namespace kernel {
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namespace kernel {
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template <typename T, typename T1>
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template <typename T, typename T1>
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class Dihedral14LJAtomEnergyGpuKernel : public GpuKernel {
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class Dihedral14LJAtomEnergyGpuKernel : public GpuKernel {
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public:
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public:
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@ -33,6 +33,5 @@ MS_REG_GPU_KERNEL_TWO(Dihedral14LJCFForceWithAtomEnergy,
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.AddOutputAttr(kNumberTypeFloat32)
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.AddOutputAttr(kNumberTypeFloat32)
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.AddOutputAttr(kNumberTypeFloat32),
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.AddOutputAttr(kNumberTypeFloat32),
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Dihedral14LJCFForceWithAtomEnergyGpuKernel, float, int)
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Dihedral14LJCFForceWithAtomEnergyGpuKernel, float, int)
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} // namespace kernel
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} // namespace kernel
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} // namespace mindspore
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} // namespace mindspore
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@ -28,7 +28,6 @@
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namespace mindspore {
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namespace mindspore {
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namespace kernel {
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namespace kernel {
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template <typename T, typename T1>
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template <typename T, typename T1>
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class Dihedral14LJCFForceWithAtomEnergyGpuKernel : public GpuKernel {
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class Dihedral14LJCFForceWithAtomEnergyGpuKernel : public GpuKernel {
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public:
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public:
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@ -31,6 +31,5 @@ MS_REG_GPU_KERNEL_TWO(Dihedral14LJEnergy,
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.AddInputAttr(kNumberTypeFloat32)
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.AddInputAttr(kNumberTypeFloat32)
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.AddOutputAttr(kNumberTypeFloat32),
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.AddOutputAttr(kNumberTypeFloat32),
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Dihedral14LJEnergyGpuKernel, float, int)
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Dihedral14LJEnergyGpuKernel, float, int)
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} // namespace kernel
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} // namespace kernel
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} // namespace mindspore
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} // namespace mindspore
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@ -28,7 +28,6 @@
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namespace mindspore {
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namespace mindspore {
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namespace kernel {
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namespace kernel {
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template <typename T, typename T1>
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template <typename T, typename T1>
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class Dihedral14LJEnergyGpuKernel : public GpuKernel {
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class Dihedral14LJEnergyGpuKernel : public GpuKernel {
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public:
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public:
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@ -31,6 +31,5 @@ MS_REG_GPU_KERNEL_TWO(Dihedral14LJForce,
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.AddInputAttr(kNumberTypeFloat32)
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.AddInputAttr(kNumberTypeFloat32)
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.AddOutputAttr(kNumberTypeFloat32),
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.AddOutputAttr(kNumberTypeFloat32),
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Dihedral14LJForceGpuKernel, float, int)
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Dihedral14LJForceGpuKernel, float, int)
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} // namespace kernel
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} // namespace kernel
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} // namespace mindspore
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} // namespace mindspore
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@ -28,7 +28,6 @@
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namespace mindspore {
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namespace mindspore {
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namespace kernel {
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namespace kernel {
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template <typename T, typename T1>
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template <typename T, typename T1>
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class Dihedral14LJForceGpuKernel : public GpuKernel {
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class Dihedral14LJForceGpuKernel : public GpuKernel {
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public:
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public:
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@ -32,6 +32,5 @@ MS_REG_GPU_KERNEL_TWO(Dihedral14LJForceWithDirectCF,
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.AddInputAttr(kNumberTypeFloat32)
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.AddInputAttr(kNumberTypeFloat32)
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.AddOutputAttr(kNumberTypeFloat32),
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.AddOutputAttr(kNumberTypeFloat32),
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Dihedral14LJForceWithDirectCFGpuKernel, float, int)
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Dihedral14LJForceWithDirectCFGpuKernel, float, int)
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} // namespace kernel
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} // namespace kernel
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} // namespace mindspore
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} // namespace mindspore
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@ -28,7 +28,6 @@
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namespace mindspore {
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namespace mindspore {
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namespace kernel {
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namespace kernel {
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template <typename T, typename T1>
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template <typename T, typename T1>
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class Dihedral14LJForceWithDirectCFGpuKernel : public GpuKernel {
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class Dihedral14LJForceWithDirectCFGpuKernel : public GpuKernel {
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public:
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public:
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@ -41,6 +41,5 @@ MS_REG_GPU_KERNEL_TWO(NeighborListUpdate,
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.AddInputAttr(kNumberTypeInt32)
|
.AddInputAttr(kNumberTypeInt32)
|
||||||
.AddOutputAttr(kNumberTypeFloat32),
|
.AddOutputAttr(kNumberTypeFloat32),
|
||||||
NeighborListUpdateGpuKernel, int, float)
|
NeighborListUpdateGpuKernel, int, float)
|
||||||
|
|
||||||
} // namespace kernel
|
} // namespace kernel
|
||||||
} // namespace mindspore
|
} // namespace mindspore
|
||||||
|
|
|
@ -27,6 +27,5 @@ MS_REG_GPU_KERNEL_ONE(MDIterationLeapFrog,
|
||||||
.AddOutputAttr(kNumberTypeFloat32)
|
.AddOutputAttr(kNumberTypeFloat32)
|
||||||
.AddOutputAttr(kNumberTypeFloat32),
|
.AddOutputAttr(kNumberTypeFloat32),
|
||||||
MDIterationLeapFrogGpuKernel, float)
|
MDIterationLeapFrogGpuKernel, float)
|
||||||
|
|
||||||
} // namespace kernel
|
} // namespace kernel
|
||||||
} // namespace mindspore
|
} // namespace mindspore
|
||||||
|
|
|
@ -28,7 +28,6 @@
|
||||||
|
|
||||||
namespace mindspore {
|
namespace mindspore {
|
||||||
namespace kernel {
|
namespace kernel {
|
||||||
|
|
||||||
template <typename T>
|
template <typename T>
|
||||||
class MDIterationLeapFrogGpuKernel : public GpuKernel {
|
class MDIterationLeapFrogGpuKernel : public GpuKernel {
|
||||||
public:
|
public:
|
||||||
|
|
|
@ -30,6 +30,5 @@ MS_REG_GPU_KERNEL_TWO(MDIterationLeapFrogLiujian,
|
||||||
.AddInputAttr(kNumberTypeFloat32)
|
.AddInputAttr(kNumberTypeFloat32)
|
||||||
.AddOutputAttr(kNumberTypeFloat32),
|
.AddOutputAttr(kNumberTypeFloat32),
|
||||||
MDIterationLeapFrogLiujianCudaGpuKernel, float, int)
|
MDIterationLeapFrogLiujianCudaGpuKernel, float, int)
|
||||||
|
|
||||||
} // namespace kernel
|
} // namespace kernel
|
||||||
} // namespace mindspore
|
} // namespace mindspore
|
||||||
|
|
|
@ -20,6 +20,5 @@ namespace mindspore {
|
||||||
namespace kernel {
|
namespace kernel {
|
||||||
MS_REG_GPU_KERNEL_TWO(MDIterationSetupRandState, KernelAttr().AddOutputAttr(kNumberTypeFloat32),
|
MS_REG_GPU_KERNEL_TWO(MDIterationSetupRandState, KernelAttr().AddOutputAttr(kNumberTypeFloat32),
|
||||||
MDIterationSetupRandStateGpuKernel, float, int)
|
MDIterationSetupRandStateGpuKernel, float, int)
|
||||||
|
|
||||||
} // namespace kernel
|
} // namespace kernel
|
||||||
} // namespace mindspore
|
} // namespace mindspore
|
||||||
|
|
|
@ -32,6 +32,5 @@ MS_REG_GPU_KERNEL_TWO(PMEEnergy,
|
||||||
.AddOutputAttr(kNumberTypeFloat32)
|
.AddOutputAttr(kNumberTypeFloat32)
|
||||||
.AddOutputAttr(kNumberTypeFloat32),
|
.AddOutputAttr(kNumberTypeFloat32),
|
||||||
PMEEnergyGpuKernel, float, int)
|
PMEEnergyGpuKernel, float, int)
|
||||||
|
|
||||||
} // namespace kernel
|
} // namespace kernel
|
||||||
} // namespace mindspore
|
} // namespace mindspore
|
||||||
|
|
|
@ -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_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_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"));
|
float box_length_2 = static_cast<float>(GetAttr<float_t>(kernel_node, "box_length_2"));
|
||||||
std::vector<float> h_box_length(3);
|
std::vector<float> h_box_length{box_length_0, box_length_1, box_length_2};
|
||||||
h_box_length[0] = box_length_0;
|
|
||||||
h_box_length[1] = box_length_1;
|
|
||||||
h_box_length[2] = box_length_2;
|
|
||||||
VECTOR *box_length = reinterpret_cast<VECTOR *>(h_box_length.data());
|
VECTOR *box_length = reinterpret_cast<VECTOR *>(h_box_length.data());
|
||||||
cufftPlan3d(&PME_plan_r2c, fftx, ffty, fftz, CUFFT_R2C);
|
cufftPlan3d(&PME_plan_r2c, fftx, ffty, fftz, CUFFT_R2C);
|
||||||
cufftPlan3d(&PME_plan_c2r, fftx, ffty, fftz, CUFFT_C2R);
|
cufftPlan3d(&PME_plan_c2r, fftx, ffty, fftz, CUFFT_C2R);
|
||||||
|
@ -191,6 +188,7 @@ class PMEEnergyGpuKernel : public GpuKernel {
|
||||||
res.y *= t;
|
res.y *= t;
|
||||||
return res;
|
return res;
|
||||||
}
|
}
|
||||||
|
|
||||||
float M_(float u, int n) {
|
float M_(float u, int n) {
|
||||||
if (n == 2) {
|
if (n == 2) {
|
||||||
if (u > 2 || u < 0) return 0;
|
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);
|
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) {
|
float getb(int k, int NFFT, int B_order) {
|
||||||
cufftComplex tempc, tempc2, res;
|
cufftComplex tempc, tempc2, res;
|
||||||
float tempf;
|
float tempf;
|
||||||
|
@ -211,7 +210,12 @@ class PMEEnergyGpuKernel : public GpuKernel {
|
||||||
|
|
||||||
for (int kk = 0; kk < (B_order - 1); kk++) {
|
for (int kk = 0; kk < (B_order - 1); kk++) {
|
||||||
tempc.x = 0;
|
tempc.x = 0;
|
||||||
|
if (NFFT == 0) {
|
||||||
|
MS_LOG(ERROR) << "Divide by zero.";
|
||||||
|
break;
|
||||||
|
} else {
|
||||||
tempc.y = 2 * PI * k / NFFT * kk;
|
tempc.y = 2 * PI * k / NFFT * kk;
|
||||||
|
}
|
||||||
tempc = expc(tempc);
|
tempc = expc(tempc);
|
||||||
tempf = M_(kk + 1, B_order);
|
tempf = M_(kk + 1, B_order);
|
||||||
tempc2.x += tempf * tempc.x;
|
tempc2.x += tempf * tempc.x;
|
||||||
|
|
|
@ -27,6 +27,5 @@ MS_REG_GPU_KERNEL_TWO(PMEExcludedForce,
|
||||||
.AddInputAttr(kNumberTypeInt32)
|
.AddInputAttr(kNumberTypeInt32)
|
||||||
.AddOutputAttr(kNumberTypeFloat32),
|
.AddOutputAttr(kNumberTypeFloat32),
|
||||||
PMEExcludedForceGpuKernel, float, int)
|
PMEExcludedForceGpuKernel, float, int)
|
||||||
|
|
||||||
} // namespace kernel
|
} // namespace kernel
|
||||||
} // namespace mindspore
|
} // namespace mindspore
|
||||||
|
|
|
@ -21,6 +21,5 @@ MS_REG_GPU_KERNEL_TWO(
|
||||||
PMEReciprocalForce,
|
PMEReciprocalForce,
|
||||||
KernelAttr().AddInputAttr(kNumberTypeUInt32).AddInputAttr(kNumberTypeFloat32).AddOutputAttr(kNumberTypeFloat32),
|
KernelAttr().AddInputAttr(kNumberTypeUInt32).AddInputAttr(kNumberTypeFloat32).AddOutputAttr(kNumberTypeFloat32),
|
||||||
PMEReciprocalForceGpuKernel, float, int)
|
PMEReciprocalForceGpuKernel, float, int)
|
||||||
|
|
||||||
} // namespace kernel
|
} // namespace kernel
|
||||||
} // namespace mindspore
|
} // namespace mindspore
|
||||||
|
|
|
@ -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_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_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"));
|
float box_length_2 = static_cast<float>(GetAttr<float_t>(kernel_node, "box_length_2"));
|
||||||
std::vector<float> h_box_length(3);
|
std::vector<float> h_box_length{box_length_0, box_length_1, box_length_2};
|
||||||
h_box_length[0] = box_length_0;
|
|
||||||
h_box_length[1] = box_length_1;
|
|
||||||
h_box_length[2] = box_length_2;
|
|
||||||
VECTOR *box_length = reinterpret_cast<VECTOR *>(h_box_length.data());
|
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.x = static_cast<float>(fftx) / box_length[0].x;
|
||||||
PME_inverse_box_vector.y = static_cast<float>(ffty) / box_length[0].y;
|
PME_inverse_box_vector.y = static_cast<float>(ffty) / box_length[0].y;
|
||||||
|
@ -170,6 +167,7 @@ class PMEReciprocalForceGpuKernel : public GpuKernel {
|
||||||
res.y *= t;
|
res.y *= t;
|
||||||
return res;
|
return res;
|
||||||
}
|
}
|
||||||
|
|
||||||
float M_(float u, int n) {
|
float M_(float u, int n) {
|
||||||
if (n == 2) {
|
if (n == 2) {
|
||||||
if (u > 2 || u < 0) return 0;
|
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);
|
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) {
|
float getb(int k, int NFFT, int B_order) {
|
||||||
cufftComplex tempc, tempc2, res;
|
cufftComplex tempc, tempc2, res;
|
||||||
float tempf;
|
float tempf;
|
||||||
|
@ -190,7 +189,12 @@ class PMEReciprocalForceGpuKernel : public GpuKernel {
|
||||||
|
|
||||||
for (int kk = 0; kk < (B_order - 1); kk++) {
|
for (int kk = 0; kk < (B_order - 1); kk++) {
|
||||||
tempc.x = 0;
|
tempc.x = 0;
|
||||||
|
if (NFFT == 0) {
|
||||||
|
MS_LOG(ERROR) << "Divide by zero.";
|
||||||
|
break;
|
||||||
|
} else {
|
||||||
tempc.y = 2 * PI * k / NFFT * kk;
|
tempc.y = 2 * PI * k / NFFT * kk;
|
||||||
|
}
|
||||||
tempc = expc(tempc);
|
tempc = expc(tempc);
|
||||||
tempf = M_(kk + 1, B_order);
|
tempf = M_(kk + 1, B_order);
|
||||||
tempc2.x += tempf * tempc.x;
|
tempc2.x += tempf * tempc.x;
|
||||||
|
|
|
@ -1833,6 +1833,9 @@ class PMEReciprocalForce(PrimitiveWithInfer):
|
||||||
validator.check_value_type('fftx', fftx, (int), self.name)
|
validator.check_value_type('fftx', fftx, (int), self.name)
|
||||||
validator.check_value_type('ffty', ffty, (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('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.atom_numbers = atom_numbers
|
||||||
self.beta = beta
|
self.beta = beta
|
||||||
self.fftx = fftx
|
self.fftx = fftx
|
||||||
|
@ -2002,6 +2005,9 @@ class PMEEnergy(PrimitiveWithInfer):
|
||||||
validator.check_value_type('fftx', fftx, (int), self.name)
|
validator.check_value_type('fftx', fftx, (int), self.name)
|
||||||
validator.check_value_type('ffty', ffty, (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('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.atom_numbers = atom_numbers
|
||||||
self.excluded_numbers = excluded_numbers
|
self.excluded_numbers = excluded_numbers
|
||||||
self.beta = beta
|
self.beta = beta
|
||||||
|
|
|
@ -34,7 +34,6 @@ class Angle:
|
||||||
self.angle_with_H_numbers = value[4]
|
self.angle_with_H_numbers = value[4]
|
||||||
self.angle_without_H_numbers = value[5]
|
self.angle_without_H_numbers = value[5]
|
||||||
self.angle_numbers = self.angle_with_H_numbers + self.angle_without_H_numbers
|
self.angle_numbers = self.angle_with_H_numbers + self.angle_without_H_numbers
|
||||||
# print(self.angle_numbers)
|
|
||||||
information = []
|
information = []
|
||||||
information.extend(value)
|
information.extend(value)
|
||||||
while count < 15:
|
while count < 15:
|
||||||
|
@ -108,7 +107,6 @@ class Angle:
|
||||||
if "%FORMAT" in context[start_idx]:
|
if "%FORMAT" in context[start_idx]:
|
||||||
continue
|
continue
|
||||||
else:
|
else:
|
||||||
# print(start_idx)
|
|
||||||
value = list(map(float, context[start_idx].strip().split()))
|
value = list(map(float, context[start_idx].strip().split()))
|
||||||
information.extend(value)
|
information.extend(value)
|
||||||
count += len(value)
|
count += len(value)
|
||||||
|
|
|
@ -154,7 +154,6 @@ class md_information:
|
||||||
self.simulation_start_time = float(context[1].strip().split()[1])
|
self.simulation_start_time = float(context[1].strip().split()[1])
|
||||||
while count <= 6 * self.atom_numbers + 3:
|
while count <= 6 * self.atom_numbers + 3:
|
||||||
start_idx += 1
|
start_idx += 1
|
||||||
# print(start_idx)
|
|
||||||
value = list(map(float, context[start_idx].strip().split()))
|
value = list(map(float, context[start_idx].strip().split()))
|
||||||
information.extend(value)
|
information.extend(value)
|
||||||
count += len(value)
|
count += len(value)
|
||||||
|
|
Loading…
Reference in New Issue