Function DP_DeepPotComputeEdgesGPU

Function DP_DeepPotComputeEdgesGPU#

Function Documentation#

void DP_DeepPotComputeEdgesGPU(DP_DeepPot *dp, double *d_atom_energy, double *d_force, double *d_atom_virial, const double *d_coord, const int *d_atype, const int *d_edge_index, const double *d_edge_vec, int nloc, int nedge, const double *fparam, int64_t fparam_size, const double *aparam, int64_t aparam_size, int nall_nodes, const DP_Nlist *comm_nlist)#

Evaluate a device-resident edge graph with FP64 edge vectors.

All d_* pointers reference accelerator memory on the model device. Frame and atomic parameters are host-resident arrays; pass NULL with size 0 to use the model defaults.

Since

API version 28

Parameters:

  • dp – [in] The DP to use.

  • d_atom_energy – [out] Per-local-atom energy, shape (nloc).

  • d_force – [out] Per-node force, shape (nall_nodes, 3).

  • d_atom_virial – [out] Per-node virial, shape (nall_nodes, 9).

  • d_coord – [in] Per-node coordinates, shape (nall_nodes, 3).

  • d_atype – [in] Per-node atom types, shape (nall_nodes).

  • d_edge_index – [in] Destination-major [source, destination] edges, shape (2, nedge).

  • d_edge_vec – [in] Edge vectors, shape (nedge, 3).

  • nloc – [in] Number of owned local nodes.

  • nedge – [in] Number of physical edges.

  • fparam – [in] Host frame parameters.

  • fparam_size – [in] Number of values in fparam.

  • aparam – [in] Host per-atom parameters.

  • aparam_size – [in] Number of values in aparam.

  • nall_nodes – [in] Total local-plus-halo node count.

  • comm_nlist – [in] Communication metadata, or NULL.