Class for managing GPU memory allocation and data transfer. More...

#include <colvarproxy_gpu.h>

Inheritance diagram for colvarproxy_gpu:

[legend]

Public Types
enum class	event_type { copy_atoms , update_lattice , num_event_types }
	Available CUDA event types.

Public Member Functions
	colvarproxy_gpu ()
	Constructor.

bool	has_gpu_support () const
	Whether the proxy supports GPU.

std::string	gpu_name () const
	Get the GPU name.

std::string	gpu_bus_id () const
	Get the GPU PCI bus ID.

int	gpu_device_id () const
	Get the GPU device number.

std::string	gpu_platform () const
	Get the GPU platform (CUDA, HIP or SYCL)

int	gpu_warp_size () const
	CUDA warp size or HIP wave front size.

virtual cudaStream_t	get_default_stream ()
	Get the default CUDA stream from the proxy.

int	init_gpu ()
	Initialize the GPU data (called by colvarproxy::setup)

cudaEvent_t	get_event (event_type type) const
	Get the default CUDA event from the proxy.

template<typename T >
int	allocate_host (T **pp, const size_t len)
	Template function to allocate host-pinned memory. More...

template<typename T >
int	deallocate_host (T **pp)
	Template function to deallocate host-pinned memory. More...

template<typename T >
int	allocate_device (T **pp, const size_t len)
	Template function to allocate device memory. More...

template<typename T >
int	reallocate_device (T **pp, const size_t len)
	Template function to reallocate device memory. More...

template<typename T >
int	reallocate_host (T **pp, const size_t len)
	Template function to reallocate host-pinned memory. More...

template<typename T >
int	allocate_device_async (T **pp, const size_t len, cudaStream_t stream)
	Template function to allocate device memory asynchronously. More...

template<typename T >
int	deallocate_device (T **pp)
	Template function to deallocate device memory. More...

template<typename T >
int	deallocate_device_async (T **pp, cudaStream_t stream)
	Template function to deallocate device memory asynchronously. More...

template<typename T >
int	clear_device_array (T *data, const size_t ndata)
	Template function to clear a device array to zero. More...

template<typename T >
int	clear_device_array_async (T *data, const size_t ndata, cudaStream_t stream)
	Template function to clear a device array to zero asynchronously. More...

template<typename T >
int	copy_HtoD (const T h_array, T d_array, size_t array_len)
	Template function to copy data from host to device. More...

template<typename T >
int	copy_HtoD_async (const T h_array, T d_array, size_t array_len, cudaStream_t stream)
	Template function to copy data from host to device asynchronously. More...

template<typename T >
int	copy_DtoH (const T d_array, T h_array, size_t array_len)
	Template function to copy data from device to host. More...

template<typename T >
int	copy_DtoH_async (const T d_array, T h_array, size_t array_len, cudaStream_t stream)
	Template function to copy data from device to host asynchronously. More...

template<typename T >
int	copy_DtoD (const T d_src, T d_dst, size_t array_len)
	Template function to copy data from device to device. More...

template<typename T >
int	copy_DtoD_async (const T d_src, T d_dst, size_t array_len, cudaStream_t stream)
	Template function to copy data from device to device asynchronously. More...

virtual	~colvarproxy_gpu ()
	Destructor.


virtual int	allocate_host_T (void **pp, const size_t len, const size_t sizeofT)
	Memory management and data transfer implementations.

virtual int	deallocate_host_T (void **pp)

virtual int	allocate_device_T (void **pp, const size_t len, const size_t sizeofT)

virtual int	deallocate_device_T (void **pp)

virtual int	clear_device_array_T (void *data, const size_t ndata, const size_t sizeofT)

virtual int	allocate_device_T_async (void **pp, const size_t len, const size_t sizeofT, cudaStream_t stream)

virtual int	deallocate_device_T_async (void **pp, cudaStream_t stream)

virtual int	clear_device_array_T_async (void *data, const size_t ndata, const size_t sizeofT, cudaStream_t stream)

virtual int	copy_HtoD_T (const void h_array, void d_array, size_t array_len, const size_t sizeofT)

virtual int	copy_HtoD_T_async (const void h_array, void d_array, size_t array_len, const size_t sizeofT, cudaStream_t stream)

virtual int	copy_DtoH_T (const void d_array, void h_array, size_t array_len, const size_t sizeofT)

virtual int	copy_DtoH_T_async (const void d_array, void h_array, size_t array_len, const size_t sizeofT, cudaStream_t stream)

virtual int	copy_DtoD_T (const void d_src, void d_dst, size_t array_len, const size_t sizeofT)

virtual int	copy_DtoD_T_async (const void d_src, void d_dst, size_t array_len, const size_t sizeofT, cudaStream_t stream)


virtual float *	proxy_atoms_masses_gpu_float ()
	Functions to get device pointers for atom properties This functions should be overridden in derived proxy classes that manage actual GPU memory.

virtual float *	proxy_atoms_charges_gpu_float ()

virtual cvm::real *	proxy_atoms_masses_gpu ()

virtual cvm::real *	proxy_atoms_charges_gpu ()

virtual cvm::real *	proxy_atoms_positions_gpu ()

virtual cvm::real *	proxy_atoms_total_forces_gpu ()

virtual cvm::real *	proxy_atoms_new_colvar_forces_gpu ()

Protected Attributes
bool	support_gpu
	Whether the proxy supports GPU.

int	warp_size
	Warp size.

std::array< cudaEvent_t, static_cast< int >(event_type::num_event_types)>	events = {}

Detailed Description

Class for managing GPU memory allocation and data transfer.

Member Function Documentation

◆ allocate_device()

template<typename T >

int colvarproxy_gpu::allocate_device	(	T **	pp,
		const size_t	len
	)

inline

Template function to allocate device memory.

Template Parameters

T	The type of elements to allocate

Parameters

[out]	pp	Pointer to the pointer that will hold the allocated device memory
[in]	len	Number of elements to allocate

Returns: COLVARS_OK if successful, otherwise COLVARS_ERROR

◆ allocate_device_async()

template<typename T >

int colvarproxy_gpu::allocate_device_async	(	T **	pp,
		const size_t	len,
		cudaStream_t	stream
	)

inline

Template function to allocate device memory asynchronously.

Template Parameters

T	The type of elements to allocate

Parameters

[out]	pp	Pointer to the pointer that will hold the allocated device memory
[in]	len	Number of elements to allocate
[in]	stream	The CUDA stream to use for the allocation

Returns: COLVARS_OK if successful, otherwise COLVARS_ERROR

◆ allocate_host()

template<typename T >

int colvarproxy_gpu::allocate_host	(	T **	pp,
		const size_t	len
	)

inline

Template function to allocate host-pinned memory.

Template Parameters

T	The type of elements to allocate

Parameters

[out]	pp	Pointer to the pointer that will hold the allocated host-pinned memory
[in]	len	Number of elements to allocate

Returns: COLVARS_OK if successful, otherwise COLVARS_ERROR

◆ clear_device_array()

template<typename T >

int colvarproxy_gpu::clear_device_array	(	T *	data,
		const size_t	ndata
	)

inline

Template function to clear a device array to zero.

Template Parameters

T	The type of elements in the array

Parameters

[in]	data	Pointer to the device array to clear
[in]	ndata	Number of elements in the array

Returns: COLVARS_OK if successful, otherwise COLVARS_ERROR

◆ clear_device_array_async()

template<typename T >

int colvarproxy_gpu::clear_device_array_async	(	T *	data,
		const size_t	ndata,
		cudaStream_t	stream
	)

inline

Template function to clear a device array to zero asynchronously.

Template Parameters

T	The type of elements in the array

Parameters

[in]	data	Pointer to the device array to clear
[in]	ndata	Number of elements in the array
[in]	stream	The CUDA stream to use for the operation

Returns: COLVARS_OK if successful, otherwise COLVARS_ERROR

◆ copy_DtoD()

template<typename T >

int colvarproxy_gpu::copy_DtoD	(	const T *	d_src,
		T *	d_dst,
		size_t	array_len
	)

inline

Template function to copy data from device to device.

Template Parameters

T	The type of elements to copy

Parameters

[in]	d_src	Pointer to the source device array
[out]	d_dst	Pointer to the destination device array
[in]	array_len	Number of elements to copy

Returns: COLVARS_OK if successful, otherwise COLVARS_ERROR

◆ copy_DtoD_async()

template<typename T >

int colvarproxy_gpu::copy_DtoD_async	(	const T *	d_src,
		T *	d_dst,
		size_t	array_len,
		cudaStream_t	stream
	)

inline

Template function to copy data from device to device asynchronously.

Template Parameters

T	The type of elements to copy

Parameters

[in]	d_src	Pointer to the source device array
[out]	d_dst	Pointer to the destination device array
[in]	array_len	Number of elements to copy
[in]	stream	The CUDA stream to use for the operation

Returns: COLVARS_OK if successful, otherwise COLVARS_ERROR

◆ copy_DtoH()

template<typename T >

int colvarproxy_gpu::copy_DtoH	(	const T *	d_array,
		T *	h_array,
		size_t	array_len
	)

inline

Template function to copy data from device to host.

Template Parameters

T	The type of elements to copy

Parameters

[in]	d_array	Pointer to the device array
[out]	h_array	Pointer to the host array
[in]	array_len	Number of elements to copy

Returns: COLVARS_OK if successful, otherwise COLVARS_ERROR

◆ copy_DtoH_async()

template<typename T >

int colvarproxy_gpu::copy_DtoH_async	(	const T *	d_array,
		T *	h_array,
		size_t	array_len,
		cudaStream_t	stream
	)

inline

Template function to copy data from device to host asynchronously.

Template Parameters

T	The type of elements to copy

Parameters

[in]	d_array	Pointer to the device array
[out]	h_array	Pointer to the host array
[in]	array_len	Number of elements to copy
[in]	stream	The CUDA stream to use for the operation

Returns: COLVARS_OK if successful, otherwise COLVARS_ERROR

◆ copy_HtoD()

template<typename T >

int colvarproxy_gpu::copy_HtoD	(	const T *	h_array,
		T *	d_array,
		size_t	array_len
	)

inline

Template function to copy data from host to device.

Template Parameters

T	The type of elements to copy

Parameters

[in]	h_array	Pointer to the host array
[in]	d_array	Pointer to the device array
[in]	array_len	Number of elements to copy

Returns: COLVARS_OK if successful, otherwise COLVARS_ERROR

◆ copy_HtoD_async()

template<typename T >

int colvarproxy_gpu::copy_HtoD_async	(	const T *	h_array,
		T *	d_array,
		size_t	array_len,
		cudaStream_t	stream
	)

inline

Template function to copy data from host to device asynchronously.

Template Parameters

T	The type of elements to copy

Parameters

[in]	h_array	Pointer to the host array
[out]	d_array	Pointer to the device array
[in]	array_len	Number of elements to copy
[in]	stream	The CUDA stream to use for the operation

Returns: COLVARS_OK if successful, otherwise COLVARS_ERROR

◆ deallocate_device()

template<typename T >

int colvarproxy_gpu::deallocate_device ( T ** pp )

inline

Template function to deallocate device memory.

Template Parameters

T	The type of elements to deallocate

Parameters

[in,out] pp Pointer to the pointer that holds the allocated device memory

Returns: COLVARS_OK if successful, otherwise COLVARS_ERROR

◆ deallocate_device_async()

template<typename T >

int colvarproxy_gpu::deallocate_device_async	(	T **	pp,
		cudaStream_t	stream
	)

inline

Template function to deallocate device memory asynchronously.

Template Parameters

T	The type of elements to deallocate

Parameters

[in,out]	pp	Pointer to the pointer that holds the allocated device memory
[in]	stream	The CUDA stream to use for the deallocation

Returns: COLVARS_OK if successful, otherwise COLVARS_ERROR

◆ deallocate_host()

template<typename T >

int colvarproxy_gpu::deallocate_host ( T ** pp )

inline

Template function to deallocate host-pinned memory.

Template Parameters

T	The type of elements to deallocate

Parameters

[in,out] pp Pointer to the pointer that holds the allocated host-pinned memory

Returns: COLVARS_OK if successful, otherwise COLVARS_ERROR

◆ reallocate_device()

template<typename T >

int colvarproxy_gpu::reallocate_device	(	T **	pp,
		const size_t	len
	)

inline

Template function to reallocate device memory.

This function first deallocates any existing memory pointed to by *pp, then allocates new device memory for len elements of type T.

Template Parameters

T	The type of elements to allocate

Parameters

[out]	pp	Pointer to the pointer that will hold the allocated device memory
[in]	len	Number of elements to allocate

Returns: COLVARS_OK if successful, otherwise COLVARS_ERROR

◆ reallocate_host()

template<typename T >

int colvarproxy_gpu::reallocate_host	(	T **	pp,
		const size_t	len
	)

inline

Template function to reallocate host-pinned memory.

This function first deallocates any existing memory pointed to by *pp, then allocates new host-pinned memory for len elements of type T.

Template Parameters

T	The type of elements to allocate

Parameters

[out]	pp	Pointer to the pointer that will hold the allocated host-pinned memory
[in]	len	Number of elements to allocate

Returns: COLVARS_OK if successful, otherwise COLVARS_ERROR

The documentation for this class was generated from the following files:

colvarproxy_gpu.h
colvarproxy_gpu.cpp

Public Types

Public Member Functions

Protected Attributes

Detailed Description

Member Function Documentation

◆ allocate_device()

◆ allocate_device_async()

◆ allocate_host()

◆ clear_device_array()

◆ clear_device_array_async()

◆ copy_DtoD()

◆ copy_DtoD_async()

◆ copy_DtoH()

◆ copy_DtoH_async()

◆ copy_HtoD()

◆ copy_HtoD_async()

◆ deallocate_device()

◆ deallocate_device_async()

◆ deallocate_host()

◆ reallocate_device()

◆ reallocate_host()