Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : MODULE farming_types
10 :
11 : USE kinds, ONLY: default_path_length,&
12 : dp
13 : #include "./base/base_uses.f90"
14 :
15 : IMPLICIT NONE
16 : PRIVATE
17 :
18 : PUBLIC :: farming_env_type, deallocate_farming_env, init_farming_env, init_job_type
19 :
20 : INTEGER, PUBLIC, PARAMETER :: job_pending = 1, job_running = 2, job_finished = 3
21 :
22 : ! **************************************************************************************************
23 : TYPE job_type
24 : CHARACTER(LEN=default_path_length) :: cwd = "" ! the directory to go to
25 : CHARACTER(LEN=default_path_length) :: input = "" ! the input file to use
26 : CHARACTER(LEN=default_path_length) :: output = "" ! the output file to use
27 : INTEGER :: ID = -1 ! the ID of this job
28 : INTEGER, POINTER, DIMENSION(:) :: dependencies => NULL() ! the dependencies of this job
29 : INTEGER :: status = -1 ! pending,running,finished
30 : END TYPE job_type
31 :
32 : ! **************************************************************************************************
33 : TYPE farming_env_type
34 : INTEGER :: group_size_wish = -1
35 : LOGICAL :: group_size_wish_set = .FALSE.
36 : INTEGER :: ngroup_wish = -1
37 : LOGICAL :: ngroup_wish_set = .FALSE.
38 : LOGICAL :: restart = .FALSE.
39 : LOGICAL :: CYCLE = .FALSE.
40 : LOGICAL :: captain_minion = .FALSE.
41 : INTEGER, DIMENSION(:), POINTER :: group_partition => NULL() ! user preference for partitioning the cpus
42 : CHARACTER(LEN=default_path_length) :: restart_file_name = "" ! restart file for farming
43 : CHARACTER(LEN=default_path_length) :: cwd = "" ! directory we started from
44 : INTEGER :: Njobs = -1 ! how many jobs to run
45 : INTEGER :: restart_n = -1 ! where to start
46 : INTEGER :: max_steps = -1 ! max number of steps,
47 : ! results in max_steps*Ngroup jobs being run
48 : INTEGER :: stride = -1 ! for creating minion groups.
49 : TYPE(job_type), DIMENSION(:), POINTER :: job => NULL() ! a list of jobs
50 : REAL(KIND=dp) :: wait_time = 0.0_dp
51 : END TYPE farming_env_type
52 :
53 : CONTAINS
54 :
55 : ! **************************************************************************************************
56 : !> \brief help poor compilers do their job
57 : !> i.e. provide a default initialization
58 : !> \param farming_env an associated farming env pointer
59 : !> \par History
60 : !> 03.2004 created [Joost VandeVondele ]
61 : ! **************************************************************************************************
62 24 : SUBROUTINE init_farming_env(farming_env)
63 : TYPE(farming_env_type), POINTER :: farming_env
64 :
65 24 : IF (ASSOCIATED(farming_env)) THEN
66 24 : farming_env%group_size_wish = 0
67 24 : farming_env%group_size_wish_set = .FALSE.
68 24 : farming_env%ngroup_wish = 0
69 24 : farming_env%ngroup_wish_set = .FALSE.
70 24 : farming_env%restart = .FALSE.
71 24 : farming_env%restart_n = 1
72 24 : farming_env%cycle = .FALSE.
73 24 : farming_env%captain_minion = .FALSE.
74 24 : NULLIFY (farming_env%group_partition)
75 24 : farming_env%cwd = "."
76 24 : farming_env%Njobs = 0
77 : ! so that maxsteps*ngroup is (likely) not overflowing
78 24 : farming_env%max_steps = 65535
79 24 : NULLIFY (farming_env%Job)
80 : END IF
81 24 : END SUBROUTINE
82 :
83 : ! **************************************************************************************************
84 : !> \brief provide a default initialization
85 : !> \param job ...
86 : !> \par History
87 : !> 09.2007 created [Joost VandeVondele ]
88 : ! **************************************************************************************************
89 160 : ELEMENTAL SUBROUTINE init_job_type(job)
90 : TYPE(job_type), INTENT(OUT) :: job
91 :
92 160 : job%cwd = ""
93 160 : job%input = ""
94 160 : job%output = ""
95 : job%ID = -1
96 160 : job%status = job_pending
97 : NULLIFY (job%dependencies)
98 :
99 160 : END SUBROUTINE init_job_type
100 :
101 : ! **************************************************************************************************
102 : !> \brief deallocates all memory associated with this job
103 : !> \param job ...
104 : !> \par History
105 : !> 09.2007 created [Joost VandeVondele ]
106 : ! **************************************************************************************************
107 160 : SUBROUTINE deallocate_job_type(job)
108 : TYPE(job_type) :: job
109 :
110 160 : IF (ASSOCIATED(job%dependencies)) DEALLOCATE (job%dependencies)
111 :
112 160 : END SUBROUTINE deallocate_job_type
113 :
114 : ! **************************************************************************************************
115 : !> \brief deallocates all associated fields of the farming_env type
116 : !> and the type itself
117 : !> \param farming_env ...
118 : !> \par History
119 : !> 03.2004 created [Joost VandeVondele]
120 : ! **************************************************************************************************
121 24 : SUBROUTINE deallocate_farming_env(farming_env)
122 : TYPE(farming_env_type), POINTER :: farming_env
123 :
124 : INTEGER :: I
125 :
126 24 : IF (ASSOCIATED(farming_env)) THEN
127 24 : IF (ASSOCIATED(farming_env%job)) THEN
128 184 : DO I = 1, SIZE(farming_env%job, 1)
129 184 : CALL deallocate_job_type(farming_env%job(I))
130 : END DO
131 24 : DEALLOCATE (farming_env%job)
132 : END IF
133 24 : IF (ASSOCIATED(farming_env%group_partition)) DEALLOCATE (farming_env%group_partition)
134 24 : DEALLOCATE (farming_env) ! and the type itself
135 : END IF
136 24 : END SUBROUTINE deallocate_farming_env
137 0 : END MODULE farming_types
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