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CUDAOrbital.h File Reference

CUDA Orbital kernels for computing molecular orbital amplitudes on uniform grids. More...

Go to the source code of this file.

Functions

int vmd_cuda_evaluate_orbital_grid (wkf_threadpool_t *devpool, int numatoms, const float *wave_f, int num_wave_f, const float *basis_array, int num_basis, const float *atompos, const int *atom_basis, const int *num_shells_per_atom, const int *num_prim_per_shell, const int *shell_types, int num_shells, const int *numvoxels, float voxelsize, const float *origin, int density, float *orbitalgrid)

Detailed Description

CUDA Orbital kernels for computing molecular orbital amplitudes on uniform grids.

This work is described in the following papers:

"NAMD goes quantum: an integrative suite for hybrid simulations" Marcelo C. R. Melo, Rafael C. Bernardi, Till Rudack, Maximilian Scheurer, Christoph Riplinger, James C. Phillips, Julio D. C. Maia, Gerd B. Rocha, João V. Ribeiro, John E. Stone, Frank Neese, Klaus Schulten, and Zaida Luthey-Schulten. Nature Methods, 15: 351-354, 2018. https://www.nature.com/articles/nmeth.4638

"Early Experiences Porting the NAMD and VMD Molecular Simulation and Analysis Software to GPU-Accelerated OpenPOWER Platforms" John E. Stone, Antti-Pekka Hynninen, James C. Phillips, and Klaus Schulten. International Workshop on OpenPOWER for HPC (IWOPH'16), LNCS 9945, pp. 188-206, 2016. http://dx.doi.org/10.1007/978-3-319-46079-6_14

"Evaluation of Emerging Energy-Efficient Heterogeneous Computing Platforms for Biomolecular and Cellular Simulation Workloads" John E. Stone, Michael J. Hallock, James C. Phillips, Joseph R. Peterson, Zaida Luthey-Schulten, and Klaus Schulten. 25th International Heterogeneity in Computing Workshop, 2016 IEEE International Parallel and Distributed Processing Symposium Workshops (IPDPSW), pp. 89-100, 2016. http://dx.doi.org/10.1109/IPDPSW.2016.130

"High Performance Computation and Interactive Display of Molecular Orbitals * on GPUs and Multi-core CPUs" John E. Stone, Jan Saam, David J. Hardy, Kirby L. Vandivort, Wen-mei W. Hwu, and Klaus Schulten. In Proceedings of the 2nd Workshop on General-Purpose Processing on Graphics Processing Units, ACM International Conference Proceeding Series, volume 383, pp. 9-18, 2009. http://doi.acm.org/10.1145/1513895.1513897

Definition in file CUDAOrbital.h.

Function Documentation

int vmd_cuda_evaluate_orbital_grid ( wkf_threadpool_t * devpool,

int numatoms,

const float * wave_f,

int num_wave_f,

const float * basis_array,

int num_basis,

const float * atompos,

const int * atom_basis,

const int * num_shells_per_atom,

const int * num_prim_per_shell,

const int * shell_types,

int num_shells,

const int * numvoxels,

float voxelsize,

const float * origin,

int density,

float * orbitalgrid

)

Definition at line 1764 of file CUDAOrbital.cu.
Referenced by Orbital::calculate_mo.

Generated on Fri Apr 19 02:45:46 2024 for VMD (current) by

Functions
int	vmd_cuda_evaluate_orbital_grid (wkf_threadpool_t devpool, int numatoms, const float wave_f, int num_wave_f, const float basis_array, int num_basis, const float atompos, const int atom_basis, const int num_shells_per_atom, const int num_prim_per_shell, const int shell_types, int num_shells, const int numvoxels, float voxelsize, const float origin, int density, float *orbitalgrid)