Main Page   Namespace List   Class Hierarchy   Alphabetical List   Compound List   File List   Namespace Members   Compound Members   File Members   Related Pages  

CUDAOrbital.cu File Reference

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

#include <stdio.h>
#include <stdlib.h>
#include <string.h>
#include <math.h>
#include <cuda.h>
#include "WKFThreads.h"
#include "CUDAKernels.h"
#include "OrbitalJIT.h"

Go to the source code of this file.

Compounds

union  flint_t
struct  orbthrparms

Defines

#define RESTRICT
#define CUERR
#define ANGS_TO_BOHR   1.8897259877218677f
#define UNROLLX   1
#define UNROLLY   1
#define BLOCKSIZEX   8
#define BLOCKSIZEY   8
#define BLOCKSIZE   BLOCKSIZEX * BLOCKSIZEY
#define TILESIZEX   BLOCKSIZEX*UNROLLX
#define TILESIZEY   BLOCKSIZEY*UNROLLY
#define GPU_X_ALIGNMASK   (TILESIZEX - 1)
#define GPU_Y_ALIGNMASK   (TILESIZEY - 1)
#define MEMCOALESCE   384
#define S_SHELL   0
#define P_SHELL   1
#define D_SHELL   2
#define F_SHELL   3
#define G_SHELL   4
#define H_SHELL   5
#define MAX_ATOM_SZ   256
#define MAX_ATOMPOS_SZ   (MAX_ATOM_SZ)
#define MAX_ATOM_BASIS_SZ   (MAX_ATOM_SZ)
#define MAX_ATOMSHELL_SZ   (MAX_ATOM_SZ)
#define MAX_BASIS_SZ   6144
#define MAX_SHELL_SZ   1024
#define MAX_WAVEF_SZ   6144
#define MAXSHELLCOUNT   15
#define MEMCOAMASK   (~15)
#define SHAREDSIZE   256

Typedefs

typedef flint_t flint

Functions

void * cudaorbitalthread (void *)
__global__ void cuorbitalconstmem (int numatoms, float voxelsize, float originx, float originy, float grid_z, int density, float *orbitalgrid)
__global__ void cuorbitaltiledshared (int numatoms, const float *wave_f, const float *basis_array, const flint *atominfo, const int *shellinfo, float voxelsize, float originx, float originy, float grid_z, int density, float *orbitalgrid)
__global__ void cuorbitalcachedglobmem (int numatoms, const float *RESTRICT wave_f, const float *RESTRICT basis_array, const flint *RESTRICT atominfo, const int *RESTRICT shellinfo, float voxelsize, float originx, float originy, float grid_z, int density, float *RESTRICT orbitalgrid)
__global__ void cuorbitalcachedglobmem_packed (int numatoms, const float *RESTRICT wave_f, const float2 *RESTRICT basis_array, const flint *RESTRICT atominfo, const int2 *RESTRICT shellinfo, float voxelsize, float originx, float originy, float grid_z, int density, float *RESTRICT orbitalgrid)
__host__ __device__ float2 make_float2 (const float s)
__host__ __device__ float2 operator+ (const float2 &a, const float2 &b)
__host__ __device__ void operator+= (float2 &a, const float &b)
__host__ __device__ void operator+= (float2 &a, const float2 &b)
__host__ __device__ float2 operator- (const float2 &a, const float s)
__host__ __device__ float2 operator * (const float2 &a, const float2 &b)
__host__ __device__ float2 operator * (const float s, const float2 &a)
__host__ __device__ float2 operator * (const float2 &a, const float s)
__global__ void cuorbitalcachedglobmem_packed_2x (int numatoms, const float *RESTRICT wave_f, const float2 *RESTRICT basis_array, const flint *RESTRICT atominfo, const int2 *RESTRICT shellinfo, float voxelsize, float originx, float originy, float grid_z, int density, float2 *RESTRICT orbitalgrid)
__host__ __device__ float4 make_float4 (const float s)
__host__ __device__ float4 operator+ (const float4 &a, const float4 &b)
__host__ __device__ float4 make_float4 (const float3 &a, const float &b)
__host__ __device__ void operator+= (float4 &a, const float &b)
__host__ __device__ void operator+= (float4 &a, const float4 &b)
__host__ __device__ float4 operator- (const float4 &a, const float s)
__host__ __device__ void operator *= (float4 &a, const float &b)
__host__ __device__ float4 operator * (const float4 &a, const float4 &b)
__host__ __device__ float4 operator * (const float4 &a, const float s)
__host__ __device__ float4 operator * (const float s, const float4 &a)
__global__ void cuorbitalcachedglobmem_packed_4x_3D (int numatoms, const float *RESTRICT wave_f, const float2 *RESTRICT basis_array, const flint *RESTRICT atominfo, const int2 *RESTRICT shellinfo, float voxelsize, float originx, float originy, float grid_z, int density, float4 *RESTRICT orbitalgrid)
__global__ void cuorbitalcachedglobmem_packed_4x (int numatoms, const float *RESTRICT wave_f, const float2 *RESTRICT basis_array, const flint *RESTRICT atominfo, const int2 *RESTRICT shellinfo, float voxelsize, float originx, float originy, float grid_z, int density, float4 *RESTRICT orbitalgrid)
int computepaddedsize (int orig, int tilesize)
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)

Variables

__constant__ float const_atompos [MAX_ATOMPOS_SZ *3]
__constant__ int const_atom_basis [MAX_ATOM_BASIS_SZ]
__constant__ int const_num_shells_per_atom [MAX_ATOMSHELL_SZ]
__constant__ float const_basis_array [MAX_BASIS_SZ]
__constant__ int const_num_prim_per_shell [MAX_SHELL_SZ]
__constant__ int const_shell_types [MAX_SHELL_SZ]
__constant__ float const_wave_f [MAX_WAVEF_SZ]

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, Joćo 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.cu.

Define Documentation

#define ANGS_TO_BOHR   1.8897259877218677f
 

Definition at line 89 of file CUDAOrbital.cu.

Referenced by cuorbitalcachedglobmem, cuorbitalcachedglobmem_packed, cuorbitalcachedglobmem_packed_2x, cuorbitalcachedglobmem_packed_4x, cuorbitalcachedglobmem_packed_4x_3D, cuorbitalconstmem, and cuorbitaltiledshared.

#define BLOCKSIZE   BLOCKSIZEX * BLOCKSIZEY
 

Definition at line 123 of file CUDAOrbital.cu.

#define BLOCKSIZEX   8
 

Definition at line 121 of file CUDAOrbital.cu.

Referenced by cudaorbitalthread.

#define BLOCKSIZEY   8
 

Definition at line 122 of file CUDAOrbital.cu.

Referenced by cudaorbitalthread.

#define CUERR
 

Value:

{ cudaError_t err; \
  if ((err = cudaGetLastError()) != cudaSuccess) { \
  printf("CUDA error: %s, %s line %d\n", cudaGetErrorString(err), __FILE__, __LINE__); \
  printf("Thread aborting...\n"); \
  return NULL; }}

Definition at line 80 of file CUDAOrbital.cu.

Referenced by cudaorbitalthread.

#define D_SHELL   2
 

Definition at line 136 of file CUDAOrbital.cu.

Referenced by cuorbitalcachedglobmem, cuorbitalcachedglobmem_packed, cuorbitalcachedglobmem_packed_2x, cuorbitalcachedglobmem_packed_4x, cuorbitalcachedglobmem_packed_4x_3D, cuorbitalconstmem, and cuorbitaltiledshared.

#define F_SHELL   3
 

Definition at line 137 of file CUDAOrbital.cu.

Referenced by cuorbitalcachedglobmem, cuorbitalcachedglobmem_packed, cuorbitalcachedglobmem_packed_2x, cuorbitalcachedglobmem_packed_4x, cuorbitalcachedglobmem_packed_4x_3D, cuorbitalconstmem, and cuorbitaltiledshared.

#define G_SHELL   4
 

Definition at line 138 of file CUDAOrbital.cu.

Referenced by cuorbitalcachedglobmem, cuorbitalcachedglobmem_packed, cuorbitalcachedglobmem_packed_2x, cuorbitalcachedglobmem_packed_4x, cuorbitalcachedglobmem_packed_4x_3D, cuorbitalconstmem, and cuorbitaltiledshared.

#define GPU_X_ALIGNMASK   (TILESIZEX - 1)
 

Definition at line 128 of file CUDAOrbital.cu.

Referenced by cudaorbitalthread.

#define GPU_Y_ALIGNMASK   (TILESIZEY - 1)
 

Definition at line 129 of file CUDAOrbital.cu.

Referenced by cudaorbitalthread.

#define H_SHELL   5
 

Definition at line 139 of file CUDAOrbital.cu.

#define MAX_ATOM_BASIS_SZ   (MAX_ATOM_SZ)
 

Definition at line 149 of file CUDAOrbital.cu.

#define MAX_ATOM_SZ   256
 

Definition at line 144 of file CUDAOrbital.cu.

Referenced by cudaorbitalthread.

#define MAX_ATOMPOS_SZ   (MAX_ATOM_SZ)
 

Definition at line 146 of file CUDAOrbital.cu.

#define MAX_ATOMSHELL_SZ   (MAX_ATOM_SZ)
 

Definition at line 152 of file CUDAOrbital.cu.

Referenced by cudaorbitalthread.

#define MAX_BASIS_SZ   6144
 

Definition at line 155 of file CUDAOrbital.cu.

Referenced by cudaorbitalthread.

#define MAX_SHELL_SZ   1024
 

Definition at line 158 of file CUDAOrbital.cu.

Referenced by cudaorbitalthread.

#define MAX_WAVEF_SZ   6144
 

Definition at line 162 of file CUDAOrbital.cu.

Referenced by cudaorbitalthread.

#define MAXSHELLCOUNT   15
 

Definition at line 332 of file CUDAOrbital.cu.

Referenced by cuorbitaltiledshared.

#define MEMCOALESCE   384
 

Definition at line 131 of file CUDAOrbital.cu.

Referenced by cudaorbitalthread.

#define MEMCOAMASK   (~15)
 

Definition at line 338 of file CUDAOrbital.cu.

Referenced by cuorbitaltiledshared.

#define P_SHELL   1
 

Definition at line 135 of file CUDAOrbital.cu.

Referenced by cuorbitalcachedglobmem, cuorbitalcachedglobmem_packed, cuorbitalcachedglobmem_packed_2x, cuorbitalcachedglobmem_packed_4x, cuorbitalcachedglobmem_packed_4x_3D, cuorbitalconstmem, and cuorbitaltiledshared.

#define RESTRICT
 

Definition at line 76 of file CUDAOrbital.cu.

Referenced by cuorbitalcachedglobmem, cuorbitalcachedglobmem_packed, cuorbitalcachedglobmem_packed_2x, cuorbitalcachedglobmem_packed_4x, and cuorbitalcachedglobmem_packed_4x_3D.

#define S_SHELL   0
 

Definition at line 134 of file CUDAOrbital.cu.

Referenced by cuorbitalcachedglobmem, cuorbitalcachedglobmem_packed, cuorbitalcachedglobmem_packed_2x, cuorbitalcachedglobmem_packed_4x, cuorbitalcachedglobmem_packed_4x_3D, cuorbitalconstmem, and cuorbitaltiledshared.

#define SHAREDSIZE   256
 

Definition at line 345 of file CUDAOrbital.cu.

Referenced by cuorbitaltiledshared.

#define TILESIZEX   BLOCKSIZEX*UNROLLX
 

Definition at line 126 of file CUDAOrbital.cu.

#define TILESIZEY   BLOCKSIZEY*UNROLLY
 

Definition at line 127 of file CUDAOrbital.cu.

#define UNROLLX   1
 

Definition at line 119 of file CUDAOrbital.cu.

Referenced by cudaorbitalthread, cuorbitalcachedglobmem, cuorbitalcachedglobmem_packed, cuorbitalcachedglobmem_packed_2x, cuorbitalcachedglobmem_packed_4x, and cuorbitalcachedglobmem_packed_4x_3D.

#define UNROLLY   1
 

Definition at line 120 of file CUDAOrbital.cu.

Referenced by cudaorbitalthread.

Typedef Documentation

typedef union flint_t flint
 

Function Documentation

int computepaddedsize (  int    orig,
int    tilesize
)  [static]
 

Definition at line 1375 of file CUDAOrbital.cu.

void * cudaorbitalthread (  void *    )  [static]
 

Definition at line 1382 of file CUDAOrbital.cu.

References orbthrparms::atom_basis, orbthrparms::atompos, orbthrparms::basis_array, BLOCKSIZEX, BLOCKSIZEY, computepaddedsize, const_atom_basis, const_atompos, const_basis_array, const_num_prim_per_shell, const_num_shells_per_atom, const_shell_types, const_wave_f, CUERR, orbthrparms::density, wkf_tasktile_struct::end, flint_t::f, GPU_X_ALIGNMASK, GPU_Y_ALIGNMASK, flint_t::i, MAX_ATOM_SZ, MAX_ATOMSHELL_SZ, MAX_BASIS_SZ, MAX_SHELL_SZ, MAX_WAVEF_SZ, MEMCOALESCE, NULL, orbthrparms::num_basis, orbthrparms::num_prim_per_shell, orbthrparms::num_shells, orbthrparms::num_shells_per_atom, orbthrparms::num_wave_f, orbthrparms::numatoms, orbthrparms::numvoxels, orbthrparms::orbitalgrid, orbthrparms::origin, orbthrparms::shell_types, wkf_tasktile_struct::start, UNROLLX, UNROLLY, orbthrparms::voxelsize, orbthrparms::wave_f, WKF_SCHED_DONE, wkf_threadpool_next_tile, wkf_threadpool_worker_devscaletile, wkf_threadpool_worker_getdata, and wkf_threadpool_worker_getid.

Referenced by vmd_cuda_evaluate_orbital_grid.

__global__ void cuorbitalcachedglobmem (  int    numatoms,
const float *RESTRICT    wave_f,
const float *RESTRICT    basis_array,
const flint *RESTRICT    atominfo,
const int *RESTRICT    shellinfo,
float    voxelsize,
float    originx,
float    originy,
float    grid_z,
int    density,
float *RESTRICT    orbitalgrid
)  [static]
 

Definition at line 550 of file CUDAOrbital.cu.

References ANGS_TO_BOHR, D_SHELL, F_SHELL, G_SHELL, P_SHELL, RESTRICT, S_SHELL, and UNROLLX.

Referenced by vmd_cuda_evaluate_orbital_grid.

__global__ void cuorbitalcachedglobmem_packed (  int    numatoms,
const float *RESTRICT    wave_f,
const float2 *RESTRICT    basis_array,
const flint *RESTRICT    atominfo,
const int2 *RESTRICT    shellinfo,
float    voxelsize,
float    originx,
float    originy,
float    grid_z,
int    density,
float *RESTRICT    orbitalgrid
)  [static]
 

Definition at line 691 of file CUDAOrbital.cu.

References ANGS_TO_BOHR, D_SHELL, F_SHELL, G_SHELL, P_SHELL, RESTRICT, S_SHELL, and UNROLLX.

__global__ void cuorbitalcachedglobmem_packed_2x (  int    numatoms,
const float *RESTRICT    wave_f,
const float2 *RESTRICT    basis_array,
const flint *RESTRICT    atominfo,
const int2 *RESTRICT    shellinfo,
float    voxelsize,
float    originx,
float    originy,
float    grid_z,
int    density,
float2 *RESTRICT    orbitalgrid
)  [static]
 

Definition at line 868 of file CUDAOrbital.cu.

References ANGS_TO_BOHR, D_SHELL, F_SHELL, G_SHELL, make_float2, P_SHELL, RESTRICT, S_SHELL, and UNROLLX.

__global__ void cuorbitalcachedglobmem_packed_4x (  int    numatoms,
const float *RESTRICT    wave_f,
const float2 *RESTRICT    basis_array,
const flint *RESTRICT    atominfo,
const int2 *RESTRICT    shellinfo,
float    voxelsize,
float    originx,
float    originy,
float    grid_z,
int    density,
float4 *RESTRICT    orbitalgrid
)  [static]
 

Definition at line 1222 of file CUDAOrbital.cu.

References ANGS_TO_BOHR, D_SHELL, F_SHELL, G_SHELL, make_float4, P_SHELL, RESTRICT, S_SHELL, and UNROLLX.

__global__ void cuorbitalcachedglobmem_packed_4x_3D (  int    numatoms,
const float *RESTRICT    wave_f,
const float2 *RESTRICT    basis_array,
const flint *RESTRICT    atominfo,
const int2 *RESTRICT    shellinfo,
float    voxelsize,
float    originx,
float    originy,
float    grid_z,
int    density,
float4 *RESTRICT    orbitalgrid
)  [static]
 

Definition at line 1063 of file CUDAOrbital.cu.

References ANGS_TO_BOHR, D_SHELL, F_SHELL, G_SHELL, make_float4, P_SHELL, RESTRICT, S_SHELL, and UNROLLX.

__global__ void cuorbitalconstmem (  int    numatoms,
float    voxelsize,
float    originx,
float    originy,
float    grid_z,
int    density,
float *    orbitalgrid
)  [static]
 

Definition at line 185 of file CUDAOrbital.cu.

References ANGS_TO_BOHR, const_atom_basis, const_atompos, const_basis_array, const_num_prim_per_shell, const_num_shells_per_atom, const_shell_types, const_wave_f, D_SHELL, F_SHELL, G_SHELL, P_SHELL, and S_SHELL.

__global__ void cuorbitaltiledshared (  int    numatoms,
const float *    wave_f,
const float *    basis_array,
const flint *    atominfo,
const int *    shellinfo,
float    voxelsize,
float    originx,
float    originy,
float    grid_z,
int    density,
float *    orbitalgrid
)  [static]
 

Definition at line 348 of file CUDAOrbital.cu.

References ANGS_TO_BOHR, D_SHELL, F_SHELL, G_SHELL, flint_t::i, MAXSHELLCOUNT, MEMCOAMASK, P_SHELL, S_SHELL, and SHAREDSIZE.

Referenced by vmd_cuda_evaluate_orbital_grid.

__host__ __device__ float2 make_float2 (  const float    s )  [inline]
 

Definition at line 829 of file CUDAOrbital.cu.

Referenced by cuorbitalcachedglobmem_packed_2x, gaussdensity_cc, operator *, operator+, operator-, vmd_camera_cubemap_general, vmd_camera_dome_general, vmd_camera_equirectangular_general, vmd_camera_oculus_rift_general, vmd_camera_orthographic_general, and vmd_camera_perspective_general.

__host__ __device__ float4 make_float4 (  const float3 &    a,
const float &    b
)  [inline]
 

Definition at line 1025 of file CUDAOrbital.cu.

Referenced by accumulate_color, cc_sumreduction, clear_accumulation_buffer, clip_ray_by_plane, cudaglobmembw, cuorbitalcachedglobmem_packed_4x, cuorbitalcachedglobmem_packed_4x_3D, gaussdensity_cc, make_float4, operator *, operator+, operator-, and vmd_cuda_gaussdensity_calc.

__host__ __device__ float4 make_float4 (  const float    s )  [inline]
 

Definition at line 1017 of file CUDAOrbital.cu.

References make_float4.

__host__ __device__ float4 operator * (  const float    s,
const float4 &    a
)  [inline]
 

Definition at line 1053 of file CUDAOrbital.cu.

References make_float4.

__host__ __device__ float4 operator * (  const float4 &    a,
const float    s
)  [inline]
 

Definition at line 1049 of file CUDAOrbital.cu.

References make_float4.

__host__ __device__ float4 operator * (  const float4 &    a,
const float4 &    b
)  [inline]
 

Definition at line 1045 of file CUDAOrbital.cu.

References make_float4.

__host__ __device__ float2 operator * (  const float2 &    a,
const float    s
)  [inline]
 

Definition at line 857 of file CUDAOrbital.cu.

References make_float2.

__host__ __device__ float2 operator * (  const float    s,
const float2 &    a
)  [inline]
 

Definition at line 853 of file CUDAOrbital.cu.

References make_float2.

__host__ __device__ float2 operator * (  const float2 &    a,
const float2 &    b
)  [inline]
 

Definition at line 849 of file CUDAOrbital.cu.

References make_float2.

__host__ __device__ void operator *= (  float4 &    a,
const float &    b
)  [inline]
 

Definition at line 1041 of file CUDAOrbital.cu.

__host__ __device__ float4 operator+ (  const float4 &    a,
const float4 &    b
)  [inline]
 

Definition at line 1021 of file CUDAOrbital.cu.

References make_float4.

__host__ __device__ float2 operator+ (  const float2 &    a,
const float2 &    b
)  [inline]
 

Definition at line 833 of file CUDAOrbital.cu.

References make_float2.

__host__ __device__ void operator+= (  float4 &    a,
const float4 &    b
)  [inline]
 

Definition at line 1033 of file CUDAOrbital.cu.

__host__ __device__ void operator+= (  float4 &    a,
const float &    b
)  [inline]
 

Definition at line 1029 of file CUDAOrbital.cu.

__host__ __device__ void operator+= (  float2 &    a,
const float2 &    b
)  [inline]
 

Definition at line 841 of file CUDAOrbital.cu.

__host__ __device__ void operator+= (  float2 &    a,
const float &    b
)  [inline]
 

Definition at line 837 of file CUDAOrbital.cu.

__host__ __device__ float4 operator- (  const float4 &    a,
const float    s
)  [inline]
 

Definition at line 1037 of file CUDAOrbital.cu.

References make_float4.

__host__ __device__ float2 operator- (  const float2 &    a,
const float    s
)  [inline]
 

Definition at line 845 of file CUDAOrbital.cu.

References make_float2.

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.

References orbthrparms::atom_basis, orbthrparms::atompos, orbthrparms::basis_array, cudaorbitalthread, cuorbitalcachedglobmem, cuorbitaltiledshared, orbthrparms::density, wkf_tasktile_struct::end, NULL, orbthrparms::num_basis, orbthrparms::num_prim_per_shell, orbthrparms::num_shells, orbthrparms::num_shells_per_atom, orbthrparms::num_wave_f, orbthrparms::numatoms, orbthrparms::numvoxels, ORBITAL_JIT_CUDA, orbital_jit_generate, ORBITAL_JIT_OPENCL, orbthrparms::orbitalgrid, orbthrparms::origin, orbthrparms::shell_types, wkf_tasktile_struct::start, orbthrparms::voxelsize, orbthrparms::wave_f, wkf_threadpool_launch, and wkf_threadpool_sched_dynamic.

Variable Documentation

__constant__ int const_atom_basis[MAX_ATOM_BASIS_SZ] [static]
 

Definition at line 150 of file CUDAOrbital.cu.

Referenced by cudaorbitalthread, and cuorbitalconstmem.

__constant__ float const_atompos[MAX_ATOMPOS_SZ * 3] [static]
 

Definition at line 147 of file CUDAOrbital.cu.

Referenced by cudaorbitalthread, and cuorbitalconstmem.

__constant__ float const_basis_array[MAX_BASIS_SZ] [static]
 

Definition at line 156 of file CUDAOrbital.cu.

Referenced by cudaorbitalthread, and cuorbitalconstmem.

__constant__ int const_num_prim_per_shell[MAX_SHELL_SZ] [static]
 

Definition at line 159 of file CUDAOrbital.cu.

Referenced by cudaorbitalthread, and cuorbitalconstmem.

__constant__ int const_num_shells_per_atom[MAX_ATOMSHELL_SZ] [static]
 

Definition at line 153 of file CUDAOrbital.cu.

Referenced by cudaorbitalthread, and cuorbitalconstmem.

__constant__ int const_shell_types[MAX_SHELL_SZ] [static]
 

Definition at line 160 of file CUDAOrbital.cu.

Referenced by cudaorbitalthread, and cuorbitalconstmem.

__constant__ float const_wave_f[MAX_WAVEF_SZ] [static]
 

Definition at line 163 of file CUDAOrbital.cu.

Referenced by cudaorbitalthread, and cuorbitalconstmem.

Generated on Fri Apr 19 02:45:46 2024 for VMD (current) by doxygen1.2.14 written by Dimitri van Heesch, © 1997-2002