Interface to the message passing library MPI. More...

Data Types
type	mp_comm_type
type	mp_request_type
type	mp_win_type
type	mp_file_type
type	mp_info_type
type	mp_cart_type
type	mp_para_env_type
	stores all the informations relevant to an mpi environment More...
type	mp_para_env_p_type
	represent a pointer to a para env (to build arrays) More...
type	mp_para_cart_type
	represent a multidimensional parallel environment More...
type	mp_split_type
interface	mp_waitall
interface	mp_testall
interface	mp_testany
interface	mp_allocate
interface	mp_deallocate
interface	mp_type_make
type	mp_type_descriptor_type
type	mp_file_descriptor_type

Functions/Subroutines
subroutine, public	mp_query_thread_level ()
	Query the MPI thread-support level when MPI is managed by an embedding application.
subroutine, public	mp_world_init (mp_comm)
	initializes the system default communicator
subroutine, public	mp_world_finalize ()
	Finalize the system default communicator and MPI when CP2K owns MPI.
subroutine, public	mp_abort ()
	globally stops all tasks this is intended to be low level, most of CP2K should call cp_abort()
subroutine, public	mp_para_env_create (para_env, group)
	creates a new para environment
subroutine, public	mp_para_env_release (para_env)
	releases the para object (to be called when you don't want anymore the shared copy of this object)
subroutine, public	mp_para_cart_create (cart, group)
	creates a cart (multidimensional parallel environment)
subroutine, public	mp_para_cart_release (cart)
	releases the given cart
subroutine, public	mp_dims_create (nodes, dims)
	wrapper to MPI_Dims_create
subroutine, public	mp_waitany (requests, completed)
	waits for completion of any of the given requests
subroutine, public	mp_mem_avail_per_rank_gb (comm, mem_avail_gb)
	Memory that is currently free on the node, per MPI rank of that node, in GB.
subroutine, public	mp_mem_used_per_rank_gb (comm, mem_used_gb)
	Memory that is currently occupied by this process, in GB, maximized over all ranks of comm, such that every rank ends up with the same, most pessimistic figure.
subroutine, public	mp_print_mem_per_rank (comm, unit_nr, label)
	Prints the memory available to and used by a single MPI rank at the moment of the call. Collective on comm; only ranks with unit_nr > 0 write.
subroutine, public	mp_get_library_version (version, resultlen)
	Get Version of the MPI Library (MPI 3).
subroutine, public	mp_file_delete (filepath, info)
	Deletes a file. Auxiliary routine to emulate 'replace' action for mp_file_open. Only the master processor should call this routine.
subroutine, public	mp_type_size (type_descriptor, type_size)
	Returns the size of a data type in bytes.
type(mp_file_descriptor_type) function, public	mp_file_type_hindexed_make_chv (count, lengths, displs)
	Creates an indexed MPI type for arrays of strings using bytes for spacing (hindexed type).
subroutine, public	mp_file_type_set_view_chv (fh, offset, type_descriptor)
	Uses a previously created indexed MPI character type to tell the MPI processes how to partition (set_view) an opened file.
subroutine, public	mp_file_type_free (type_descriptor)
	Releases the type used for MPI I/O.
subroutine, public	mp_file_get_amode (mpi_io, replace, amode, form, action, status, position)
	(parallel) Utility routine to determine MPI file access mode based on variables
type(mp_type_descriptor_type) function, public	mp_type_indexed_make_d (count, lengths, displs)
	...
type(mp_type_descriptor_type) function, public	mp_type_indexed_make_r (count, lengths, displs)
	...
type(mp_type_descriptor_type) function, public	mp_type_indexed_make_z (count, lengths, displs)
	...
type(mp_type_descriptor_type) function, public	mp_type_indexed_make_c (count, lengths, displs)
	...

Variables
logical, parameter, public	cp2k_is_parallel = .FALSE.
integer, parameter, public	mp_any_tag = -1
integer, parameter, public	mp_any_source = -2
integer, parameter, public	mp_status_size = -9
integer, parameter, public	mp_proc_null = -10
integer, parameter, public	mp_max_library_version_string = 1
integer, parameter, public	file_offset = int_8
integer, parameter, public	address_kind = int_8
integer, parameter, public	file_amode_create = 1
integer, parameter, public	file_amode_rdonly = 2
integer, parameter, public	file_amode_wronly = 4
integer, parameter, public	file_amode_rdwr = 8
integer, parameter, public	file_amode_excl = 64
integer, parameter, public	file_amode_append = 128
integer, parameter, public	mpi_character_size = 1
integer, parameter, public	mpi_integer_size = 4
type(mp_comm_type), parameter, public	mp_comm_null = mp_comm_type(mp_comm_null_handle)
type(mp_comm_type), parameter, public	mp_comm_self = mp_comm_type(mp_comm_self_handle)
type(mp_comm_type), parameter, public	mp_comm_world = mp_comm_type(mp_comm_world_handle)
type(mp_request_type), parameter, public	mp_request_null = mp_request_type(mp_request_null_handle)
type(mp_win_type), parameter, public	mp_win_null = mp_win_type(mp_win_null_handle)
type(mp_file_type), parameter, public	mp_file_null = mp_file_type(mp_file_null_handle)
type(mp_info_type), parameter, public	mp_info_null = mp_info_type(mp_info_null_handle)
type(mp_split_type), parameter, public	mp_comm_split_type_shared = mp_split_type(mp_comm_split_type_shared_id, mp_info_null)
integer, parameter, public	mp_comm_ident = 0
integer, parameter, public	mp_comm_congruent = 1
integer, parameter, public	mp_comm_similar = 2
integer, parameter, public	mp_comm_unequal = 3
integer, parameter, public	mp_comm_compare_default = -1
integer, parameter	intlen = BIT_SIZE(0)/8
logical, save, public	mp_collect_timings = .FALSE.

Detailed Description

Interface to the message passing library MPI.

History: JGH (02-Jan-2001): New error handling Performance tools JGH (14-Jan-2001): New routines mp_comm_compare, mp_cart_coords, mp_rank_compare, mp_alltoall JGH (06-Feb-2001): New routines mp_comm_free JGH (22-Mar-2001): New routines mp_comm_dup fawzi (04-NOV-2004): storable performance info (for f77 interface) Wrapper routine for mpi_gatherv added (22.12.2005,MK) JGH (13-Feb-2006): Flexible precision JGH (15-Feb-2006): single precision mp_alltoall

Note: Concurrent calls must use thread-private buffers and requests. Concurrent collectives, or point-to-point calls that do not use distinct tags, must use distinct communicators. Communicator creation, duplication, splitting, ownership changes, and destruction must happen outside OpenMP parallel regions.

Author: JGH

Function/Subroutine Documentation

◆ mp_query_thread_level()

subroutine, public message_passing::mp_query_thread_level

Query the MPI thread-support level when MPI is managed by an embedding application.

Definition at line 1351 of file message_passing.F.

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◆ mp_world_init()

subroutine, public message_passing::mp_world_init ( class(mp_comm_type), intent(out) mp_comm )

initializes the system default communicator

Parameters

mp_comm [output] : handle of the default communicator

History: 2.2004 created [Joost VandeVondele ]

Note: While active, this routine may only be called once. If MPI is already initialized, CP2K validates MPI_THREAD_MULTIPLE and attaches without taking ownership.

Definition at line 1388 of file message_passing.F.

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◆ mp_world_finalize()

subroutine, public message_passing::mp_world_finalize

Finalize the system default communicator and MPI when CP2K owns MPI.

History: 2.2004 created [Joost VandeVondele]

Definition at line 1480 of file message_passing.F.

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◆ mp_abort()

subroutine, public message_passing::mp_abort

globally stops all tasks this is intended to be low level, most of CP2K should call cp_abort()

Definition at line 1532 of file message_passing.F.

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◆ mp_para_env_create()

subroutine, public message_passing::mp_para_env_create	(	type(mp_para_env_type), pointer	para_env,
		class(mp_comm_type), intent(in)	group )

creates a new para environment

Parameters

para_env	the new parallel environment
group	the id of the actual mpi_group

History: 08.2002 created [fawzi]

Author: Fawzi Mohamed

Definition at line 2139 of file message_passing.F.

◆ mp_para_env_release()

subroutine, public message_passing::mp_para_env_release ( type(mp_para_env_type), pointer para_env )

releases the para object (to be called when you don't want anymore the shared copy of this object)

Parameters

para_env the new group

History: 08.2002 created [fawzi]

Author: Fawzi Mohamed

Note: to avoid circular dependencies cp_log_handling has a private copy of this method (see cp_log_handling:my_mp_para_env_release)!

Definition at line 2162 of file message_passing.F.

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◆ mp_para_cart_create()

subroutine, public message_passing::mp_para_cart_create	(	type(mp_para_cart_type), intent(out), pointer	cart,
		class(mp_comm_type), intent(in)	group )

creates a cart (multidimensional parallel environment)

Parameters

cart	the cart environment to create
group	the mpi communicator

Author: fawzi

Definition at line 2179 of file message_passing.F.

◆ mp_para_cart_release()

subroutine, public message_passing::mp_para_cart_release ( type(mp_para_cart_type), pointer cart )

releases the given cart

Parameters

cart	the cart to release

Author: fawzi

Definition at line 2197 of file message_passing.F.

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◆ mp_dims_create()

subroutine, public message_passing::mp_dims_create	(	integer, intent(in)	nodes,
		integer, dimension(:), intent(inout)	dims )

wrapper to MPI_Dims_create

Parameters

nodes	...
dims	...

Definition at line 2270 of file message_passing.F.

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◆ mp_waitany()

subroutine, public message_passing::mp_waitany	(	type(mp_request_type), dimension(:), intent(inout)	requests,
		integer, intent(out)	completed )

waits for completion of any of the given requests

Parameters

requests	...
completed	...

History: 09.2008 created

Author: Iain Bethune (c) The Numerical Algorithms Group (NAG) Ltd, 2008 on behalf of the HECToR project

Definition at line 2453 of file message_passing.F.

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◆ mp_mem_avail_per_rank_gb()

subroutine, public message_passing::mp_mem_avail_per_rank_gb	(	class(mp_comm_type), intent(in)	comm,
		real(kind=dp), intent(out)	mem_avail_gb )

Memory that is currently free on the node, per MPI rank of that node, in GB.

  The operating system reports node-wide memory (/proc/meminfo on Linux), so every rank
  of a node reads the same figure. It is divided by the number of ranks sharing that node,
  which are identified by splitting comm with mp_comm_split_type_shared. The result is
  minimized over all ranks of comm, such that every rank ends up with the same, most
  pessimistic figure.

  Returns 0.0 if the operating system does not expose the free memory.

Parameters

comm	communicator over which the result is minimized
mem_avail_GB	free memory per MPI rank in GB, identical on all ranks of comm

Definition at line 2733 of file message_passing.F.

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◆ mp_mem_used_per_rank_gb()

subroutine, public message_passing::mp_mem_used_per_rank_gb	(	class(mp_comm_type), intent(in)	comm,
		real(kind=dp), intent(out)	mem_used_gb )

Memory that is currently occupied by this process, in GB, maximized over all ranks of comm, such that every rank ends up with the same, most pessimistic figure.

Parameters

comm	communicator over which the result is maximized
mem_used_GB	occupied memory per MPI rank in GB, identical on all ranks of comm

Definition at line 2769 of file message_passing.F.

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◆ mp_print_mem_per_rank()

subroutine, public message_passing::mp_print_mem_per_rank	(	class(mp_comm_type), intent(in)	comm,
		integer, intent(in)	unit_nr,
		character(len=*), intent(in), optional	label )

Prints the memory available to and used by a single MPI rank at the moment of the call. Collective on comm; only ranks with unit_nr > 0 write.

Parameters

comm	communicator whose ranks share the reported memory
unit_nr	output unit, nothing is printed for unit_nr <= 0
label	text identifying the point of the run at which the memory is reported

Definition at line 2796 of file message_passing.F.

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◆ mp_get_library_version()

subroutine, public message_passing::mp_get_library_version	(	character(len=*), intent(out)	version,
		integer, intent(out)	resultlen )

Get Version of the MPI Library (MPI 3).

Parameters

[out]	version	Version of the library, declared as CHARACTER(LEN=mp_max_library_version_string)
[out]	resultlen	Length (in printable characters) of the result returned in version (integer)

Definition at line 3947 of file message_passing.F.

◆ mp_file_delete()

subroutine, public message_passing::mp_file_delete	(	character(len=*), intent(in)	filepath,
		type(mp_info_type), intent(in), optional	info )

Deletes a file. Auxiliary routine to emulate 'replace' action for mp_file_open. Only the master processor should call this routine.

Parameters

[in]	filepath	path to the file
[in]

optional) info info object

History: 11.2017 created [Nico Holmberg]

Definition at line 4038 of file message_passing.F.

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◆ mp_type_size()

subroutine, public message_passing::mp_type_size	(	type(mp_type_descriptor_type), intent(in)	type_descriptor,
		integer, intent(out)	type_size )

Returns the size of a data type in bytes.

Parameters

[in]	type_descriptor	data type
[out]	type_size	size of the data type

MPI mapping: mpi_type_size

Definition at line 4384 of file message_passing.F.

◆ mp_file_type_hindexed_make_chv()

type(mp_file_descriptor_type) function, public message_passing::mp_file_type_hindexed_make_chv	(	integer, intent(in)	count,
		integer, dimension(1:count), intent(in), target	lengths,
		integer(kind=file_offset), dimension(1:count), intent(in), target	displs )

Creates an indexed MPI type for arrays of strings using bytes for spacing (hindexed type).

Parameters

count	number of array blocks to read
lengths	lengths of each array block
displs	byte offsets for array blocks

Returns: container holding the created type

Author: Nico Holmberg [05.2017]

Definition at line 4537 of file message_passing.F.

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◆ mp_file_type_set_view_chv()

subroutine, public message_passing::mp_file_type_set_view_chv	(	type(mp_file_type), intent(in)	fh,
		integer(kind=file_offset), intent(in)	offset,
		type(mp_file_descriptor_type)	type_descriptor )

Uses a previously created indexed MPI character type to tell the MPI processes how to partition (set_view) an opened file.

Parameters

fh	the file handle associated with the input file
offset	global offset determining where the relevant data begins
type_descriptor	container for the MPI type

Author: Nico Holmberg [05.2017]

Definition at line 4581 of file message_passing.F.

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◆ mp_file_type_free()

subroutine, public message_passing::mp_file_type_free ( type(mp_file_descriptor_type) type_descriptor )

Releases the type used for MPI I/O.

Parameters

type_descriptor the container for the MPI type

Author: Nico Holmberg [05.2017]

Definition at line 4727 of file message_passing.F.

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◆ mp_file_get_amode()

subroutine, public message_passing::mp_file_get_amode	(	logical, intent(inout)	mpi_io,
		logical, intent(inout)	replace,
		integer, intent(out)	amode,
		character(len=*), intent(in)	form,
		character(len=*), intent(in)	action,
		character(len=*), intent(in)	status,
		character(len=*), intent(in)	position )

(parallel) Utility routine to determine MPI file access mode based on variables

(serial) No action

Parameters

mpi_io	flag that determines if MPI I/O will actually be used
replace	flag that indicates whether file needs to be deleted prior to opening it
amode	the MPI I/O access mode
form	formatted or unformatted data?
action	the variable that determines what to do with file
status	the status flag:
position	should the file be appended or rewound

Author: Nico Holmberg [11.2017]

Definition at line 4773 of file message_passing.F.

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◆ mp_type_indexed_make_d()

type(mp_type_descriptor_type) function, public message_passing::mp_type_indexed_make_d	(	integer, intent(in)	count,
		integer, dimension(1:count), intent(in), target	lengths,
		integer, dimension(1:count), intent(in), target	displs )

...

Parameters

count	...
lengths	...
displs	...

Returns: ...

Definition at line 19206 of file message_passing.F.

◆ mp_type_indexed_make_r()

type(mp_type_descriptor_type) function, public message_passing::mp_type_indexed_make_r	(	integer, intent(in)	count,
		integer, dimension(1:count), intent(in), target	lengths,
		integer, dimension(1:count), intent(in), target	displs )

...

Parameters

count	...
lengths	...
displs	...

Returns: ...

Definition at line 24049 of file message_passing.F.

◆ mp_type_indexed_make_z()

type(mp_type_descriptor_type) function, public message_passing::mp_type_indexed_make_z	(	integer, intent(in)	count,
		integer, dimension(1:count), intent(in), target	lengths,
		integer, dimension(1:count), intent(in), target	displs )

...

Parameters

count	...
lengths	...
displs	...

Returns: ...

Definition at line 28892 of file message_passing.F.

◆ mp_type_indexed_make_c()

type(mp_type_descriptor_type) function, public message_passing::mp_type_indexed_make_c	(	integer, intent(in)	count,
		integer, dimension(1:count), intent(in), target	lengths,
		integer, dimension(1:count), intent(in), target	displs )

...

Parameters

count	...
lengths	...
displs	...

Returns: ...

Definition at line 33735 of file message_passing.F.

Variable Documentation

◆ cp2k_is_parallel

logical, parameter, public message_passing::cp2k_is_parallel = .FALSE.

Definition at line 114 of file message_passing.F.

◆ mp_any_tag

integer, parameter, public message_passing::mp_any_tag = -1

Definition at line 115 of file message_passing.F.

◆ mp_any_source

integer, parameter, public message_passing::mp_any_source = -2

Definition at line 116 of file message_passing.F.

◆ mp_status_size

integer, parameter, public message_passing::mp_status_size = -9

Definition at line 126 of file message_passing.F.

◆ mp_proc_null

integer, parameter, public message_passing::mp_proc_null = -10

Definition at line 127 of file message_passing.F.

◆ mp_max_library_version_string

integer, parameter, public message_passing::mp_max_library_version_string = 1

Definition at line 128 of file message_passing.F.

◆ file_offset

integer, parameter, public message_passing::file_offset = int_8

Definition at line 130 of file message_passing.F.

◆ address_kind

integer, parameter, public message_passing::address_kind = int_8

Definition at line 131 of file message_passing.F.

◆ file_amode_create

integer, parameter, public message_passing::file_amode_create = 1

Definition at line 132 of file message_passing.F.

◆ file_amode_rdonly

integer, parameter, public message_passing::file_amode_rdonly = 2

Definition at line 133 of file message_passing.F.

◆ file_amode_wronly

integer, parameter, public message_passing::file_amode_wronly = 4

Definition at line 134 of file message_passing.F.

◆ file_amode_rdwr

integer, parameter, public message_passing::file_amode_rdwr = 8

Definition at line 135 of file message_passing.F.

◆ file_amode_excl

integer, parameter, public message_passing::file_amode_excl = 64

Definition at line 136 of file message_passing.F.

◆ file_amode_append

integer, parameter, public message_passing::file_amode_append = 128

Definition at line 137 of file message_passing.F.

◆ mpi_character_size

integer, parameter, public message_passing::mpi_character_size = 1

Definition at line 142 of file message_passing.F.

◆ mpi_integer_size

integer, parameter, public message_passing::mpi_integer_size = 4

Definition at line 143 of file message_passing.F.

◆ mp_comm_null

type(mp_comm_type), parameter, public message_passing::mp_comm_null = mp_comm_type(mp_comm_null_handle)

Definition at line 816 of file message_passing.F.

◆ mp_comm_self

type(mp_comm_type), parameter, public message_passing::mp_comm_self = mp_comm_type(mp_comm_self_handle)

Definition at line 817 of file message_passing.F.

◆ mp_comm_world

type(mp_comm_type), parameter, public message_passing::mp_comm_world = mp_comm_type(mp_comm_world_handle)

Definition at line 818 of file message_passing.F.

◆ mp_request_null

type(mp_request_type), parameter, public message_passing::mp_request_null = mp_request_type(mp_request_null_handle)

Definition at line 819 of file message_passing.F.

◆ mp_win_null

type(mp_win_type), parameter, public message_passing::mp_win_null = mp_win_type(mp_win_null_handle)

Definition at line 820 of file message_passing.F.

◆ mp_file_null

type(mp_file_type), parameter, public message_passing::mp_file_null = mp_file_type(mp_file_null_handle)

Definition at line 821 of file message_passing.F.

◆ mp_info_null

type(mp_info_type), parameter, public message_passing::mp_info_null = mp_info_type(mp_info_null_handle)

Definition at line 822 of file message_passing.F.

◆ mp_comm_split_type_shared

type(mp_split_type), parameter, public message_passing::mp_comm_split_type_shared = mp_split_type(mp_comm_split_type_shared_id, mp_info_null)

Definition at line 832 of file message_passing.F.

◆ mp_comm_ident

integer, parameter, public message_passing::mp_comm_ident = 0

Definition at line 842 of file message_passing.F.

◆ mp_comm_congruent

integer, parameter, public message_passing::mp_comm_congruent = 1

Definition at line 843 of file message_passing.F.

◆ mp_comm_similar

integer, parameter, public message_passing::mp_comm_similar = 2

Definition at line 844 of file message_passing.F.

◆ mp_comm_unequal

integer, parameter, public message_passing::mp_comm_unequal = 3

Definition at line 845 of file message_passing.F.

◆ mp_comm_compare_default

integer, parameter, public message_passing::mp_comm_compare_default = -1

Definition at line 846 of file message_passing.F.

◆ intlen

integer, parameter message_passing::intlen = BIT_SIZE(0)/8

Definition at line 980 of file message_passing.F.

◆ mp_collect_timings

logical, save, public message_passing::mp_collect_timings = .FALSE.

Definition at line 985 of file message_passing.F.

Data Types

Functions/Subroutines

Variables

Detailed Description

Function/Subroutine Documentation

◆ mp_query_thread_level()

◆ mp_world_init()

◆ mp_world_finalize()

◆ mp_abort()

◆ mp_para_env_create()

◆ mp_para_env_release()

◆ mp_para_cart_create()

◆ mp_para_cart_release()

◆ mp_dims_create()

◆ mp_waitany()

◆ mp_mem_avail_per_rank_gb()

◆ mp_mem_used_per_rank_gb()

◆ mp_print_mem_per_rank()

◆ mp_get_library_version()

◆ mp_file_delete()

◆ mp_type_size()

◆ mp_file_type_hindexed_make_chv()

◆ mp_file_type_set_view_chv()

◆ mp_file_type_free()

◆ mp_file_get_amode()

◆ mp_type_indexed_make_d()

◆ mp_type_indexed_make_r()

◆ mp_type_indexed_make_z()

◆ mp_type_indexed_make_c()

Variable Documentation

◆ cp2k_is_parallel

◆ mp_any_tag

◆ mp_any_source

◆ mp_status_size

◆ mp_proc_null

◆ mp_max_library_version_string

◆ file_offset

◆ address_kind

◆ file_amode_create

◆ file_amode_rdonly

◆ file_amode_wronly

◆ file_amode_rdwr

◆ file_amode_excl

◆ file_amode_append

◆ mpi_character_size

◆ mpi_integer_size

◆ mp_comm_null

◆ mp_comm_self

◆ mp_comm_world

◆ mp_request_null

◆ mp_win_null

◆ mp_file_null

◆ mp_info_null

◆ mp_comm_split_type_shared

◆ mp_comm_ident

◆ mp_comm_congruent

◆ mp_comm_similar

◆ mp_comm_unequal

◆ mp_comm_compare_default

◆ intlen

◆ mp_collect_timings