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CUDAKernels.h File Reference

CUDA kernels and utility functions used by the CUDAAccel and throughout VMD. More...

#include "WKFThreads.h"

Go to the source code of this file.

Defines

#define VMDCUDA_ERR_NONE   0

#define VMDCUDA_ERR_GENERAL   -1

#define VMDCUDA_ERR_NODEVICES   -2

#define VMDCUDA_ERR_SOMEDEVICES   -3

#define VMDCUDA_ERR_DRVMISMATCH   -4

#define VMDCUDA_ERR_EMUDEVICE   -5

#define VMDCUDA_COMPUTEMODE_DEFAULT   0

#define VMDCUDA_COMPUTEMODE_EXCLUSIVE   1

#define VMDCUDA_COMPUTEMODE_PROHIBITED   2

Functions

int vmd_cuda_num_devices (int *numdev)

int vmd_cuda_device_props (int dev, char *name, int namelen, int *revmajor, int *revminor, unsigned long *memb, int *clockratekhz, int *smcount, int *integratedgpu, int *asyncenginecount, int *kerneltimeout, int *canmaphostmem, int *computemode, int *spdpfpperfratio, int *pageablememaccess, int *pageablememaccessuseshostpagetables)

int vmd_cuda_peer_matrix (int *numdev, int **p2pmat, int **p2psupp, int **p2patomics, int **p2parrays, int **perfmat, int *p2plinkcount, int *islands)

void * vmd_cuda_affinitize_threads (void *voidparms)

void * vmd_cuda_devpool_enable_P2P (void *voidparms)

void * vmd_cuda_devpool_setdeviceonly (void *voidparms)

void * vmd_cuda_devpool_setdevice (void *voidparms)

void * vmd_cuda_devpool_clear_device_mem (void *)

int vmd_cuda_madd_gflops (int numdevs, int *devlist, double *gflops, int testloops)

int vmd_cuda_bus_bw (int numdevs, int *devlist, double *hdmbsec, double *hdlatusec, double *phdmbsec, double *phdlatusec, double *dhmbsec, double *dhlatusec, double *pdhmbsec, double *pdhlatusec)

int vmd_cuda_globmem_bw (int numdevs, int *devlist, double *memsetgbsec, double *memcpygbsec)

int vmd_cuda_devpool_latency (wkf_threadpool_t *devpool, int tilesize, double *kernlaunchlatency, double *barlatency, double *cyclelatency, double *tilelatency, double *kernellatency)

int vmd_cuda_measure_latencies (wkf_threadpool_t *devpool)

int gpu_ooc_bench (wkf_threadpool_t *devpool, int nfiles, const char **trjfileset, const AtomSel *sel, int first, int last, int step)

int vmd_cuda_vol_cpotential (long int natoms, float *atoms, float *grideners, long int numplane, long int numcol, long int numpt, float gridspacing)

int vmd_cuda_evaluate_occupancy_map (int mx, int my, int mz, float *map, float max_energy, float cutoff, float hx, float hy, float hz, float x0, float y0, float z0, float bx_1, float by_1, float bz_1, int nbx, int nby, int nbz, const float *bin, const float *bin_zero, int num_binoffsets, const char *binoffsets, int num_extras, const float *extra, int num_vdwparms, const float *vdwparms, int num_probes, const float *probevdwparms, int num_conformers, const float *conformers)

int rdf_gpu (wkf_threadpool_t *devpool, int usepbc, int natoms1, float *xyz, int natoms2, float *xyz2, float *cell, float *hist, int maxbin, float rmin, float delr)

Detailed Description

CUDA kernels and utility functions used by the CUDAAccel and throughout VMD.

Definition in file CUDAKernels.h.

Define Documentation

#define VMDCUDA_COMPUTEMODE_DEFAULT 0

Definition at line 44 of file CUDAKernels.h.

#define VMDCUDA_COMPUTEMODE_EXCLUSIVE 1

Definition at line 45 of file CUDAKernels.h.

#define VMDCUDA_COMPUTEMODE_PROHIBITED 2

Definition at line 46 of file CUDAKernels.h.

#define VMDCUDA_ERR_DRVMISMATCH -4

Definition at line 40 of file CUDAKernels.h.
Referenced by CUDAAccel::CUDAAccel, vmd_cuda_drv_runtime_compatible, and vmd_cuda_num_devices.

#define VMDCUDA_ERR_EMUDEVICE -5

Definition at line 41 of file CUDAKernels.h.
Referenced by vmd_cuda_device_props, and vmd_cuda_num_devices.

#define VMDCUDA_ERR_GENERAL -1

Definition at line 37 of file CUDAKernels.h.
Referenced by vmd_cuda_device_props, and vmd_cuda_peer_matrix.

#define VMDCUDA_ERR_NODEVICES -2

Definition at line 38 of file CUDAKernels.h.
Referenced by CUDAAccel::CUDAAccel, vmd_cuda_drv_runtime_compatible, and vmd_cuda_num_devices.

#define VMDCUDA_ERR_NONE 0

Definition at line 36 of file CUDAKernels.h.
Referenced by cuda_occupancy_thread, CUDAAccel::CUDAAccel, CUDAAccel::print_cuda_devices, vmd_cuda_device_props, vmd_cuda_drv_runtime_compatible, vmd_cuda_num_devices, and vmd_cuda_peer_matrix.

#define VMDCUDA_ERR_SOMEDEVICES -3

Definition at line 39 of file CUDAKernels.h.
Referenced by CUDAAccel::CUDAAccel, and vmd_cuda_num_devices.

Function Documentation

int gpu_ooc_bench ( wkf_threadpool_t * devpool,

int nfiles,

const char ** trjfileset,

const AtomSel * sel,

int first,

int last,

int step

)

Definition at line 1213 of file CUDABench.cu.
Referenced by text_cmd_vmdbench.

int rdf_gpu ( wkf_threadpool_t * devpool,

int usepbc,

int natoms1,

float * xyz,

int natoms2,

float * xyz2,

float * cell,

float * hist,

int maxbin,

float rmin,

float delr

)

Definition at line 912 of file CUDAMeasureRDF.cu.

void* vmd_cuda_affinitize_threads ( void * voidparms )

Definition at line 361 of file CUDAUtil.cu.

int vmd_cuda_bus_bw ( int numdevs,

int * devlist,

double * hdmbsec,

double * hdlatusec,

double * phdmbsec,

double * phdlatusec,

double * dhmbsec,

double * dhlatusec,

double * pdhmbsec,

double * pdhlatusec

)

Definition at line 455 of file CUDABench.cu.
Referenced by text_cmd_vmdbench.

int vmd_cuda_device_props ( int dev,

char * name,

int namelen,

int * revmajor,

int * revminor,

unsigned long * memb,

int * clockratekhz,

int * smcount,

int * integratedgpu,

int * asyncenginecount,

int * kerneltimeout,

int * canmaphostmem,

int * computemode,

int * spdpfpperfratio,

int * pageablememaccess,

int * pageablememaccessuseshostpagetables

)

Definition at line 76 of file CUDAUtil.cu.
References atoms, and gridspacing.

void* vmd_cuda_devpool_clear_device_mem ( void * )

Definition at line 40 of file CUDAClearDevice.cu.

void* vmd_cuda_devpool_enable_P2P ( void * voidparms )

Definition at line 412 of file CUDAUtil.cu.

int vmd_cuda_devpool_latency ( wkf_threadpool_t * devpool,

int tilesize,

double * kernlaunchlatency,

double * barlatency,

double * cyclelatency,

double * tilelatency,

double * kernellatency

)

Definition at line 761 of file CUDABench.cu.
Referenced by text_cmd_vmdbench.

void* vmd_cuda_devpool_setdevice ( void * voidparms )

Definition at line 439 of file CUDAUtil.cu.

void* vmd_cuda_devpool_setdeviceonly ( void * voidparms )

Definition at line 333 of file CUDAUtil.cu.

int vmd_cuda_evaluate_occupancy_map ( int mx,

int my,

int mz,

float * map,

float max_energy,

float cutoff,

float hx,

float hy,

float hz,

float x0,

float y0,

float z0,

float bx_1,

float by_1,

float bz_1,

int nbx,

int nby,

int nbz,

const float * bin,

const float * bin_zero,

int num_binoffsets,

const char * binoffsets,

int num_extras,

const float * extra,

int num_vdwparms,

const float * vdwparms,

int num_probes,

const float * probevdwparms,

int num_conformers,

const float * conformers

)

Definition at line 1601 of file CUDAVolMapCreateILS.cu.

int vmd_cuda_globmem_bw ( int numdevs,

int * devlist,

double * memsetgbsec,

double * memcpygbsec

)

Definition at line 640 of file CUDABench.cu.
Referenced by text_cmd_vmdbench.

int vmd_cuda_madd_gflops ( int numdevs,

int * devlist,

double * gflops,

int testloops

)

Definition at line 219 of file CUDABench.cu.
Referenced by text_cmd_vmdbench.

int vmd_cuda_measure_latencies ( wkf_threadpool_t * devpool )

Definition at line 909 of file CUDABench.cu.
Referenced by vmd_cuda_devpool_latency.

int vmd_cuda_num_devices ( int * numdev )

Definition at line 139 of file CUDAUtil.cu.
References bin.

int vmd_cuda_peer_matrix ( int * numdev,

int ** p2pmat,

int ** p2psupp,

int ** p2patomics,

int ** p2parrays,

int ** perfmat,

int * p2plinkcount,

int * islands

)

Definition at line 197 of file CUDAUtil.cu.

int vmd_cuda_vol_cpotential ( long int natoms,

float * atoms,

float * grideners,

long int numplane,

long int numcol,

long int numpt,

float gridspacing

)

Definition at line 234 of file CUDAVolCPotential.cu.

Generated on Fri Jan 23 01:51:44 2026 for VMD (current) by

Defines
#define	VMDCUDA_ERR_NONE 0
#define	VMDCUDA_ERR_GENERAL -1
#define	VMDCUDA_ERR_NODEVICES -2
#define	VMDCUDA_ERR_SOMEDEVICES -3
#define	VMDCUDA_ERR_DRVMISMATCH -4
#define	VMDCUDA_ERR_EMUDEVICE -5
#define	VMDCUDA_COMPUTEMODE_DEFAULT 0
#define	VMDCUDA_COMPUTEMODE_EXCLUSIVE 1
#define	VMDCUDA_COMPUTEMODE_PROHIBITED 2
Functions
int	vmd_cuda_num_devices (int *numdev)
int	vmd_cuda_device_props (int dev, char name, int namelen, int revmajor, int revminor, unsigned long memb, int clockratekhz, int smcount, int integratedgpu, int asyncenginecount, int kerneltimeout, int canmaphostmem, int computemode, int spdpfpperfratio, int pageablememaccess, int pageablememaccessuseshostpagetables)
int	vmd_cuda_peer_matrix (int numdev, int p2pmat, int p2psupp, int p2patomics, int p2parrays, int perfmat, int p2plinkcount, int *islands)
void *	vmd_cuda_affinitize_threads (void *voidparms)
void *	vmd_cuda_devpool_enable_P2P (void *voidparms)
void *	vmd_cuda_devpool_setdeviceonly (void *voidparms)
void *	vmd_cuda_devpool_setdevice (void *voidparms)
void *	vmd_cuda_devpool_clear_device_mem (void *)
int	vmd_cuda_madd_gflops (int numdevs, int devlist, double gflops, int testloops)
int	vmd_cuda_bus_bw (int numdevs, int devlist, double hdmbsec, double hdlatusec, double phdmbsec, double phdlatusec, double dhmbsec, double dhlatusec, double pdhmbsec, double *pdhlatusec)
int	vmd_cuda_globmem_bw (int numdevs, int devlist, double memsetgbsec, double *memcpygbsec)
int	vmd_cuda_devpool_latency (wkf_threadpool_t devpool, int tilesize, double kernlaunchlatency, double barlatency, double cyclelatency, double tilelatency, double kernellatency)
int	vmd_cuda_measure_latencies (wkf_threadpool_t *devpool)
int	gpu_ooc_bench (wkf_threadpool_t devpool, int nfiles, const char trjfileset, const AtomSel sel, int first, int last, int step)
int	vmd_cuda_vol_cpotential (long int natoms, float atoms, float grideners, long int numplane, long int numcol, long int numpt, float gridspacing)
int	vmd_cuda_evaluate_occupancy_map (int mx, int my, int mz, float map, float max_energy, float cutoff, float hx, float hy, float hz, float x0, float y0, float z0, float bx_1, float by_1, float bz_1, int nbx, int nby, int nbz, const float bin, const float bin_zero, int num_binoffsets, const char binoffsets, int num_extras, const float extra, int num_vdwparms, const float vdwparms, int num_probes, const float probevdwparms, int num_conformers, const float conformers)
int	rdf_gpu (wkf_threadpool_t devpool, int usepbc, int natoms1, float xyz, int natoms2, float xyz2, float cell, float *hist, int maxbin, float rmin, float delr)