Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2026 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 : ! user preference for partitioning the cpus
42 : INTEGER, DIMENSION(:), POINTER :: group_partition => NULL()
43 : CHARACTER(LEN=default_path_length) :: restart_file_name = "" ! restart file for farming
44 : CHARACTER(LEN=default_path_length) :: cwd = "" ! directory we started from
45 : INTEGER :: Njobs = -1 ! how many jobs to run
46 : INTEGER :: restart_n = -1 ! where to start
47 : INTEGER :: max_steps = -1 ! max number of steps,
48 : ! results in max_steps*Ngroup jobs being run
49 : INTEGER :: stride = -1 ! for creating minion groups.
50 : TYPE(job_type), DIMENSION(:), POINTER :: job => NULL() ! a list of jobs
51 : REAL(KIND=dp) :: wait_time = 0.0_dp
52 : END TYPE farming_env_type
53 :
54 : CONTAINS
55 :
56 : ! **************************************************************************************************
57 : !> \brief help poor compilers do their job
58 : !> i.e. provide a default initialization
59 : !> \param farming_env an associated farming env pointer
60 : !> \par History
61 : !> 03.2004 created [Joost VandeVondele ]
62 : ! **************************************************************************************************
63 24 : SUBROUTINE init_farming_env(farming_env)
64 : TYPE(farming_env_type), POINTER :: farming_env
65 :
66 24 : IF (ASSOCIATED(farming_env)) THEN
67 24 : farming_env%group_size_wish = 0
68 24 : farming_env%group_size_wish_set = .FALSE.
69 24 : farming_env%ngroup_wish = 0
70 24 : farming_env%ngroup_wish_set = .FALSE.
71 24 : farming_env%restart = .FALSE.
72 24 : farming_env%restart_n = 1
73 24 : farming_env%cycle = .FALSE.
74 24 : farming_env%captain_minion = .FALSE.
75 24 : NULLIFY (farming_env%group_partition)
76 24 : farming_env%cwd = "."
77 24 : farming_env%Njobs = 0
78 : ! so that maxsteps*ngroup is (likely) not overflowing
79 24 : farming_env%max_steps = 65535
80 24 : NULLIFY (farming_env%Job)
81 : END IF
82 24 : END SUBROUTINE init_farming_env
83 :
84 : ! **************************************************************************************************
85 : !> \brief provide a default initialization
86 : !> \param job ...
87 : !> \par History
88 : !> 09.2007 created [Joost VandeVondele ]
89 : ! **************************************************************************************************
90 160 : ELEMENTAL SUBROUTINE init_job_type(job)
91 : TYPE(job_type), INTENT(OUT) :: job
92 :
93 160 : job%cwd = ""
94 160 : job%input = ""
95 160 : job%output = ""
96 : job%ID = -1
97 160 : job%status = job_pending
98 : NULLIFY (job%dependencies)
99 :
100 160 : END SUBROUTINE init_job_type
101 :
102 : ! **************************************************************************************************
103 : !> \brief deallocates all memory associated with this job
104 : !> \param job ...
105 : !> \par History
106 : !> 09.2007 created [Joost VandeVondele ]
107 : ! **************************************************************************************************
108 160 : SUBROUTINE deallocate_job_type(job)
109 : TYPE(job_type) :: job
110 :
111 160 : IF (ASSOCIATED(job%dependencies)) DEALLOCATE (job%dependencies)
112 :
113 160 : END SUBROUTINE deallocate_job_type
114 :
115 : ! **************************************************************************************************
116 : !> \brief deallocates all associated fields of the farming_env type
117 : !> and the type itself
118 : !> \param farming_env ...
119 : !> \par History
120 : !> 03.2004 created [Joost VandeVondele]
121 : ! **************************************************************************************************
122 24 : SUBROUTINE deallocate_farming_env(farming_env)
123 : TYPE(farming_env_type), POINTER :: farming_env
124 :
125 : INTEGER :: I
126 :
127 24 : IF (ASSOCIATED(farming_env)) THEN
128 24 : IF (ASSOCIATED(farming_env%job)) THEN
129 184 : DO I = 1, SIZE(farming_env%job, 1)
130 184 : CALL deallocate_job_type(farming_env%job(I))
131 : END DO
132 24 : DEALLOCATE (farming_env%job)
133 : END IF
134 24 : IF (ASSOCIATED(farming_env%group_partition)) DEALLOCATE (farming_env%group_partition)
135 24 : DEALLOCATE (farming_env) ! and the type itself
136 : END IF
137 24 : END SUBROUTINE deallocate_farming_env
138 0 : END MODULE farming_types
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