Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : MODULE cp2k_runs
10 : USE atom, ONLY: atom_code
11 : USE bibliography, ONLY: Hutter2014,&
12 : cite_reference
13 : USE bsse, ONLY: do_bsse_calculation
14 : USE cell_opt, ONLY: cp_cell_opt
15 : USE cp2k_debug, ONLY: cp2k_debug_energy_and_forces
16 : USE cp2k_info, ONLY: compile_date,&
17 : compile_revision,&
18 : cp2k_version,&
19 : cp2k_year
20 : USE cp_control_types, ONLY: dft_control_type
21 : USE cp_dbcsr_api, ONLY: dbcsr_finalize_lib,&
22 : dbcsr_init_lib,&
23 : dbcsr_print_config,&
24 : dbcsr_print_statistics
25 : USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_config
26 : USE cp_files, ONLY: close_file,&
27 : open_file
28 : USE cp_log_handling, ONLY: cp_get_default_logger,&
29 : cp_logger_get_default_io_unit,&
30 : cp_logger_type,&
31 : cp_logger_would_log,&
32 : cp_note_level
33 : USE cp_output_handling, ONLY: cp_add_iter_level,&
34 : cp_print_key_finished_output,&
35 : cp_print_key_unit_nr,&
36 : cp_rm_iter_level
37 : USE cp_parser_methods, ONLY: parser_search_string
38 : USE cp_parser_types, ONLY: cp_parser_type,&
39 : parser_create,&
40 : parser_release
41 : USE cp_units, ONLY: cp_unit_set_create,&
42 : cp_unit_set_release,&
43 : cp_unit_set_type,&
44 : export_units_as_xml
45 : USE dbm_api, ONLY: dbm_library_print_stats
46 : USE environment, ONLY: cp2k_finalize,&
47 : cp2k_init,&
48 : cp2k_read,&
49 : cp2k_setup
50 : USE f77_interface, ONLY: create_force_env,&
51 : destroy_force_env,&
52 : f77_default_para_env => default_para_env,&
53 : f_env_add_defaults,&
54 : f_env_rm_defaults,&
55 : f_env_type
56 : USE farming_methods, ONLY: do_deadlock,&
57 : do_nothing,&
58 : do_wait,&
59 : farming_parse_input,&
60 : get_next_job
61 : USE farming_types, ONLY: deallocate_farming_env,&
62 : farming_env_type,&
63 : init_farming_env,&
64 : job_finished,&
65 : job_running
66 : USE force_env_methods, ONLY: force_env_calc_energy_force
67 : USE force_env_types, ONLY: force_env_get,&
68 : force_env_type
69 : USE geo_opt, ONLY: cp_geo_opt
70 : USE global_types, ONLY: global_environment_type,&
71 : globenv_create,&
72 : globenv_release
73 : USE grid_api, ONLY: grid_library_print_stats,&
74 : grid_library_set_config
75 : USE input_constants, ONLY: &
76 : bsse_run, cell_opt_run, debug_run, do_atom, do_band, do_cp2k, do_embed, do_farming, &
77 : do_fist, do_ipi, do_mixed, do_nnp, do_opt_basis, do_optimize_input, do_qmmm, do_qs, &
78 : do_sirius, do_swarm, do_tamc, do_test, do_tree_mc, do_tree_mc_ana, driver_run, ehrenfest, &
79 : electronic_spectra_run, energy_force_run, energy_run, geo_opt_run, linear_response_run, &
80 : mol_dyn_run, mon_car_run, negf_run, none_run, pint_run, real_time_propagation, &
81 : rtp_method_bse, tree_mc_run, vib_anal
82 : USE input_cp2k, ONLY: create_cp2k_root_section
83 : USE input_cp2k_check, ONLY: check_cp2k_input
84 : USE input_cp2k_global, ONLY: create_global_section
85 : USE input_cp2k_read, ONLY: read_input
86 : USE input_keyword_types, ONLY: keyword_release
87 : USE input_parsing, ONLY: section_vals_parse
88 : USE input_section_types, ONLY: &
89 : section_release, section_type, section_vals_create, section_vals_get_subs_vals, &
90 : section_vals_release, section_vals_retain, section_vals_type, section_vals_val_get, &
91 : section_vals_write, write_section_xml
92 : USE ipi_driver, ONLY: run_driver
93 : USE kinds, ONLY: default_path_length,&
94 : default_string_length,&
95 : dp,&
96 : int_8
97 : USE library_tests, ONLY: lib_test
98 : USE machine, ONLY: default_output_unit,&
99 : m_chdir,&
100 : m_flush,&
101 : m_getcwd,&
102 : m_memory,&
103 : m_memory_max,&
104 : m_walltime
105 : USE mc_run, ONLY: do_mon_car
106 : USE md_run, ONLY: qs_mol_dyn
107 : USE message_passing, ONLY: mp_any_source,&
108 : mp_comm_type,&
109 : mp_para_env_release,&
110 : mp_para_env_type
111 : USE mscfg_methods, ONLY: do_mol_loop,&
112 : loop_over_molecules
113 : USE neb_methods, ONLY: neb
114 : USE negf_methods, ONLY: do_negf
115 : USE offload_api, ONLY: offload_get_chosen_device,&
116 : offload_get_device_count
117 : USE optimize_basis, ONLY: run_optimize_basis
118 : USE optimize_input, ONLY: run_optimize_input
119 : USE pint_methods, ONLY: do_pint_run
120 : USE qs_environment_types, ONLY: get_qs_env
121 : USE qs_linres_module, ONLY: linres_calculation
122 : USE qs_tddfpt_module, ONLY: tddfpt_calculation
123 : USE reference_manager, ONLY: export_references_as_xml
124 : USE rt_bse, ONLY: run_propagation_bse
125 : USE rt_propagation, ONLY: rt_prop_setup
126 : USE swarm, ONLY: run_swarm
127 : USE tamc_run, ONLY: qs_tamc
128 : USE tmc_setup, ONLY: do_analyze_files,&
129 : do_tmc
130 : USE vibrational_analysis, ONLY: vb_anal
131 : #include "../base/base_uses.f90"
132 :
133 : IMPLICIT NONE
134 :
135 : PRIVATE
136 :
137 : PUBLIC :: write_xml_file, run_input
138 :
139 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'cp2k_runs'
140 :
141 : CONTAINS
142 :
143 : ! **************************************************************************************************
144 : !> \brief performs an instance of a cp2k run
145 : !> \param input_declaration ...
146 : !> \param input_file_name name of the file to be opened for input
147 : !> \param output_unit unit to which output should be written
148 : !> \param mpi_comm ...
149 : !> \param initial_variables key-value list of initial preprocessor variables
150 : !> \author Joost VandeVondele
151 : !> \note
152 : !> para_env should be a valid communicator
153 : !> output_unit should be writeable by at least the lowest rank of the mpi group
154 : !>
155 : !> recursive because a given run_type might need to be able to perform
156 : !> another cp2k_run as part of its job (e.g. farming, classical equilibration, ...)
157 : !>
158 : !> the idea is that a cp2k instance should be able to run with just three
159 : !> arguments, i.e. a given input file, output unit, mpi communicator.
160 : !> giving these three to cp2k_run should produce a valid run.
161 : !> the only task of the PROGRAM cp2k is to create valid instances of the
162 : !> above arguments. Ideally, anything that is called afterwards should be
163 : !> able to run simultaneously / multithreaded / sequential / parallel / ...
164 : !> and able to fail safe
165 : ! **************************************************************************************************
166 8648 : RECURSIVE SUBROUTINE cp2k_run(input_declaration, input_file_name, output_unit, mpi_comm, initial_variables)
167 : TYPE(section_type), POINTER :: input_declaration
168 : CHARACTER(LEN=*), INTENT(IN) :: input_file_name
169 : INTEGER, INTENT(IN) :: output_unit
170 :
171 : CLASS(mp_comm_type) :: mpi_comm
172 : CHARACTER(len=default_path_length), &
173 : DIMENSION(:, :), INTENT(IN) :: initial_variables
174 :
175 : INTEGER :: f_env_handle, grid_backend, ierr, &
176 : iter_level, method_name_id, &
177 : new_env_id, prog_name_id, run_type_id
178 : #if defined(__DBCSR_ACC)
179 : INTEGER, TARGET :: offload_chosen_device
180 : #endif
181 : INTEGER, POINTER :: active_device_id
182 : INTEGER(KIND=int_8) :: m_memory_max_mpi
183 : LOGICAL :: echo_input, grid_apply_cutoff, &
184 : grid_validate, I_was_ionode
185 : TYPE(cp_logger_type), POINTER :: logger, sublogger
186 : TYPE(mp_para_env_type), POINTER :: para_env
187 : TYPE(dft_control_type), POINTER :: dft_control
188 : TYPE(f_env_type), POINTER :: f_env
189 : TYPE(force_env_type), POINTER :: force_env
190 : TYPE(global_environment_type), POINTER :: globenv
191 : TYPE(section_vals_type), POINTER :: glob_section, input_file, root_section
192 :
193 8648 : NULLIFY (para_env, f_env, dft_control, active_device_id)
194 8648 : ALLOCATE (para_env)
195 8648 : para_env = mpi_comm
196 :
197 : #if defined(__DBCSR_ACC)
198 : IF (offload_get_device_count() > 0) THEN
199 : offload_chosen_device = offload_get_chosen_device()
200 : active_device_id => offload_chosen_device
201 : END IF
202 : #endif
203 : CALL dbcsr_init_lib(mpi_comm%get_handle(), io_unit=output_unit, &
204 8648 : accdrv_active_device_id=active_device_id)
205 :
206 8648 : NULLIFY (globenv, force_env)
207 :
208 8648 : CALL cite_reference(Hutter2014)
209 :
210 : ! parse the input
211 : input_file => read_input(input_declaration, input_file_name, initial_variables=initial_variables, &
212 8648 : para_env=para_env)
213 :
214 8648 : CALL para_env%sync()
215 :
216 8648 : glob_section => section_vals_get_subs_vals(input_file, "GLOBAL")
217 8648 : CALL section_vals_val_get(glob_section, "ECHO_INPUT", l_val=echo_input)
218 8648 : logger => cp_get_default_logger()
219 8648 : IF (echo_input) THEN
220 : CALL section_vals_write(input_file, &
221 : unit_nr=cp_logger_get_default_io_unit(logger), &
222 30 : hide_root=.TRUE., hide_defaults=.FALSE.)
223 : END IF
224 :
225 8648 : CALL check_cp2k_input(input_declaration, input_file, para_env=para_env, output_unit=output_unit)
226 8648 : root_section => input_file
227 : CALL section_vals_val_get(input_file, "GLOBAL%PROGRAM_NAME", &
228 8648 : i_val=prog_name_id)
229 : CALL section_vals_val_get(input_file, "GLOBAL%RUN_TYPE", &
230 8648 : i_val=run_type_id)
231 8648 : CALL section_vals_val_get(root_section, "FORCE_EVAL%METHOD", i_val=method_name_id)
232 :
233 8648 : IF (prog_name_id /= do_cp2k) THEN
234 : ! initial setup (cp2k does in in the creation of the force_env)
235 520 : CALL globenv_create(globenv)
236 520 : CALL section_vals_retain(input_file)
237 520 : CALL cp2k_init(para_env, output_unit, globenv, input_file_name=input_file_name)
238 520 : CALL cp2k_read(root_section, para_env, globenv)
239 520 : CALL cp2k_setup(root_section, para_env, globenv)
240 : END IF
241 :
242 8648 : CALL cp_dbcsr_config(root_section)
243 8648 : IF (output_unit > 0 .AND. &
244 : cp_logger_would_log(logger, cp_note_level)) THEN
245 4352 : CALL dbcsr_print_config(unit_nr=output_unit)
246 4352 : WRITE (UNIT=output_unit, FMT='()')
247 : END IF
248 :
249 : ! Configure the grid library.
250 8648 : CALL section_vals_val_get(root_section, "GLOBAL%GRID%BACKEND", i_val=grid_backend)
251 8648 : CALL section_vals_val_get(root_section, "GLOBAL%GRID%VALIDATE", l_val=grid_validate)
252 8648 : CALL section_vals_val_get(root_section, "GLOBAL%GRID%APPLY_CUTOFF", l_val=grid_apply_cutoff)
253 :
254 : CALL grid_library_set_config(backend=grid_backend, &
255 : validate=grid_validate, &
256 8648 : apply_cutoff=grid_apply_cutoff)
257 :
258 360 : SELECT CASE (prog_name_id)
259 : CASE (do_atom)
260 360 : globenv%run_type_id = none_run
261 360 : CALL atom_code(root_section)
262 : CASE (do_optimize_input)
263 6 : CALL run_optimize_input(input_declaration, root_section, para_env)
264 : CASE (do_swarm)
265 6 : CALL run_swarm(input_declaration, root_section, para_env, globenv, input_file_name)
266 : CASE (do_farming) ! TODO: refactor cp2k's startup code
267 24 : CALL dbcsr_finalize_lib()
268 24 : CALL farming_run(input_declaration, root_section, para_env, initial_variables)
269 : CALL dbcsr_init_lib(mpi_comm%get_handle(), io_unit=output_unit, &
270 24 : accdrv_active_device_id=active_device_id)
271 : CASE (do_opt_basis)
272 4 : CALL run_optimize_basis(input_declaration, root_section, para_env)
273 4 : globenv%run_type_id = none_run
274 : CASE (do_cp2k)
275 : CALL create_force_env(new_env_id, &
276 : input_declaration=input_declaration, &
277 : input_path=input_file_name, &
278 : output_path="__STD_OUT__", mpi_comm=para_env, &
279 : output_unit=output_unit, &
280 : owns_out_unit=.FALSE., &
281 8128 : input=input_file, ierr=ierr)
282 8128 : CPASSERT(ierr == 0)
283 8128 : CALL f_env_add_defaults(new_env_id, f_env, handle=f_env_handle)
284 8128 : force_env => f_env%force_env
285 8128 : CALL force_env_get(force_env, globenv=globenv)
286 : CASE (do_test)
287 80 : CALL lib_test(root_section, para_env, globenv)
288 : CASE (do_tree_mc) ! TMC entry point
289 28 : CALL do_tmc(input_declaration, root_section, para_env, globenv)
290 : CASE (do_tree_mc_ana)
291 12 : CALL do_analyze_files(input_declaration, root_section, para_env)
292 : CASE default
293 16776 : CPABORT("")
294 : END SELECT
295 8648 : CALL section_vals_release(input_file)
296 :
297 8714 : SELECT CASE (globenv%run_type_id)
298 : CASE (pint_run)
299 66 : CALL do_pint_run(para_env, root_section, input_declaration, globenv)
300 : CASE (none_run, tree_mc_run)
301 : ! do nothing
302 : CASE (driver_run)
303 0 : CALL run_driver(force_env, globenv)
304 : CASE (energy_run, energy_force_run)
305 : IF (method_name_id /= do_qs .AND. &
306 : method_name_id /= do_sirius .AND. &
307 : method_name_id /= do_qmmm .AND. &
308 : method_name_id /= do_mixed .AND. &
309 : method_name_id /= do_nnp .AND. &
310 : method_name_id /= do_embed .AND. &
311 4488 : method_name_id /= do_fist .AND. &
312 : method_name_id /= do_ipi) &
313 0 : CPABORT("Energy/Force run not available for all methods ")
314 :
315 4488 : sublogger => cp_get_default_logger()
316 : CALL cp_add_iter_level(sublogger%iter_info, "JUST_ENERGY", &
317 4488 : n_rlevel_new=iter_level)
318 :
319 : ! loop over molecules to generate a molecular guess
320 : ! this procedure is initiated here to avoid passing globenv deep down
321 : ! the subroutine stack
322 4488 : IF (do_mol_loop(force_env=force_env)) &
323 10 : CALL loop_over_molecules(globenv, force_env)
324 :
325 7930 : SELECT CASE (globenv%run_type_id)
326 : CASE (energy_run)
327 3442 : CALL force_env_calc_energy_force(force_env, calc_force=.FALSE.)
328 : CASE (energy_force_run)
329 1046 : CALL force_env_calc_energy_force(force_env, calc_force=.TRUE.)
330 : CASE default
331 4488 : CPABORT("")
332 : END SELECT
333 4488 : CALL cp_rm_iter_level(sublogger%iter_info, level_name="JUST_ENERGY", n_rlevel_att=iter_level)
334 : CASE (mol_dyn_run)
335 1616 : CALL qs_mol_dyn(force_env, globenv)
336 : CASE (geo_opt_run)
337 750 : CALL cp_geo_opt(force_env, globenv)
338 : CASE (cell_opt_run)
339 210 : CALL cp_cell_opt(force_env, globenv)
340 : CASE (mon_car_run)
341 20 : CALL do_mon_car(force_env, globenv, input_declaration, input_file_name)
342 : CASE (do_tamc)
343 2 : CALL qs_tamc(force_env, globenv)
344 : CASE (electronic_spectra_run)
345 12 : IF (method_name_id /= do_qs) &
346 0 : CPABORT("Electron spectra available only with Quickstep. ")
347 12 : CALL force_env_calc_energy_force(force_env, calc_force=.FALSE.)
348 12 : CALL tddfpt_calculation(force_env%qs_env)
349 : CASE (real_time_propagation)
350 138 : IF (method_name_id /= do_qs) &
351 0 : CPABORT("Real time propagation needs METHOD QS. ")
352 138 : CALL get_qs_env(force_env%qs_env, dft_control=dft_control)
353 138 : dft_control%rtp_control%fixed_ions = .TRUE.
354 222 : SELECT CASE (dft_control%rtp_control%rtp_method)
355 : CASE (rtp_method_bse)
356 : ! Run the TD-BSE method
357 12 : CALL run_propagation_bse(force_env%qs_env, force_env)
358 : CASE default
359 : ! Run the TDDFT method
360 138 : CALL rt_prop_setup(force_env)
361 : END SELECT
362 : CASE (ehrenfest)
363 72 : IF (method_name_id /= do_qs) &
364 0 : CPABORT("Ehrenfest dynamics needs METHOD QS ")
365 72 : CALL get_qs_env(force_env%qs_env, dft_control=dft_control)
366 72 : dft_control%rtp_control%fixed_ions = .FALSE.
367 72 : CALL qs_mol_dyn(force_env, globenv)
368 : CASE (bsse_run)
369 10 : CALL do_bsse_calculation(force_env, globenv)
370 : CASE (linear_response_run)
371 188 : IF (method_name_id /= do_qs .AND. &
372 : method_name_id /= do_qmmm) &
373 0 : CPABORT("Property calculations by Linear Response only within the QS or QMMM program ")
374 : ! The Ground State is needed, it can be read from Restart
375 188 : CALL force_env_calc_energy_force(force_env, calc_force=.FALSE., linres=.TRUE.)
376 188 : CALL linres_calculation(force_env)
377 : CASE (debug_run)
378 518 : SELECT CASE (method_name_id)
379 : CASE (do_qs, do_qmmm, do_fist)
380 464 : CALL cp2k_debug_energy_and_forces(force_env)
381 : CASE DEFAULT
382 464 : CPABORT("Debug run available only with QS, FIST, and QMMM program ")
383 : END SELECT
384 : CASE (vib_anal)
385 54 : CALL vb_anal(root_section, input_declaration, para_env, globenv)
386 : CASE (do_band)
387 34 : CALL neb(root_section, input_declaration, para_env, globenv)
388 : CASE (negf_run)
389 4 : CALL do_negf(force_env)
390 : CASE default
391 13136 : CPABORT("")
392 : END SELECT
393 :
394 : !sample peak memory
395 8648 : CALL m_memory()
396 :
397 8648 : CALL dbcsr_print_statistics()
398 8648 : CALL dbm_library_print_stats(mpi_comm=mpi_comm, output_unit=output_unit)
399 8648 : CALL grid_library_print_stats(mpi_comm=mpi_comm, output_unit=output_unit)
400 :
401 8648 : m_memory_max_mpi = m_memory_max
402 8648 : CALL mpi_comm%max(m_memory_max_mpi)
403 8648 : IF (output_unit > 0) THEN
404 4352 : WRITE (output_unit, *)
405 : WRITE (output_unit, '(T2,"MEMORY| Estimated peak process memory [MiB]",T73,I8)') &
406 4352 : (m_memory_max_mpi + (1024*1024) - 1)/(1024*1024)
407 : END IF
408 :
409 8648 : IF (prog_name_id == do_cp2k) THEN
410 8128 : f_env%force_env => force_env ! for mc
411 8128 : IF (ASSOCIATED(force_env%globenv)) THEN
412 8128 : IF (.NOT. ASSOCIATED(force_env%globenv, globenv)) THEN
413 0 : CALL globenv_release(force_env%globenv) !mc
414 : END IF
415 : END IF
416 8128 : force_env%globenv => globenv !mc
417 : CALL f_env_rm_defaults(f_env, ierr=ierr, &
418 8128 : handle=f_env_handle)
419 8128 : CPASSERT(ierr == 0)
420 8128 : CALL destroy_force_env(new_env_id, ierr=ierr)
421 8128 : CPASSERT(ierr == 0)
422 : ELSE
423 : I_was_ionode = para_env%is_source()
424 520 : CALL cp2k_finalize(root_section, para_env, globenv)
425 520 : CPASSERT(globenv%ref_count == 1)
426 520 : CALL section_vals_release(root_section)
427 520 : CALL globenv_release(globenv)
428 : END IF
429 :
430 8648 : CALL dbcsr_finalize_lib()
431 :
432 8648 : CALL mp_para_env_release(para_env)
433 :
434 8648 : END SUBROUTINE cp2k_run
435 :
436 : ! **************************************************************************************************
437 : !> \brief performs a farming run that performs several independent cp2k_runs
438 : !> \param input_declaration ...
439 : !> \param root_section ...
440 : !> \param para_env ...
441 : !> \param initial_variables ...
442 : !> \author Joost VandeVondele
443 : !> \note
444 : !> needs to be part of this module as the cp2k_run -> farming_run -> cp2k_run
445 : !> calling style creates a hard circular dependency
446 : ! **************************************************************************************************
447 24 : RECURSIVE SUBROUTINE farming_run(input_declaration, root_section, para_env, initial_variables)
448 : TYPE(section_type), POINTER :: input_declaration
449 : TYPE(section_vals_type), POINTER :: root_section
450 : TYPE(mp_para_env_type), POINTER :: para_env
451 : CHARACTER(len=default_path_length), DIMENSION(:, :), INTENT(IN) :: initial_variables
452 :
453 : CHARACTER(len=*), PARAMETER :: routineN = 'farming_run'
454 : INTEGER, PARAMETER :: minion_status_done = -3, &
455 : minion_status_wait = -4
456 :
457 : CHARACTER(len=7) :: label
458 : CHARACTER(LEN=default_path_length) :: output_file
459 : CHARACTER(LEN=default_string_length) :: str
460 : INTEGER :: dest, handle, i, i_job_to_restart, ierr, ijob, ijob_current, &
461 : ijob_end, ijob_start, iunit, n_jobs_to_run, new_output_unit, &
462 : new_rank, ngroups, num_minions, output_unit, primus_minion, &
463 : minion_rank, source, tag, todo
464 24 : INTEGER, DIMENSION(:), POINTER :: group_distribution, &
465 24 : captain_minion_partition, &
466 24 : minion_distribution, &
467 24 : minion_status
468 : LOGICAL :: found, captain, minion
469 : REAL(KIND=dp) :: t1, t2
470 24 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: waittime
471 : TYPE(cp_logger_type), POINTER :: logger
472 : TYPE(cp_parser_type), POINTER :: my_parser
473 : TYPE(cp_unit_set_type) :: default_units
474 : TYPE(farming_env_type), POINTER :: farming_env
475 : TYPE(section_type), POINTER :: g_section
476 : TYPE(section_vals_type), POINTER :: g_data
477 : TYPE(mp_comm_type) :: minion_group, new_group
478 :
479 : ! the primus of all minions, talks to the captain on topics concerning all minions
480 24 : CALL timeset(routineN, handle)
481 24 : NULLIFY (my_parser, g_section, g_data)
482 :
483 24 : logger => cp_get_default_logger()
484 : output_unit = cp_print_key_unit_nr(logger, root_section, "FARMING%PROGRAM_RUN_INFO", &
485 24 : extension=".log")
486 :
487 24 : IF (output_unit > 0) WRITE (output_unit, FMT="(T2,A)") "FARMING| Hi, welcome on this farm!"
488 :
489 24 : ALLOCATE (farming_env)
490 24 : CALL init_farming_env(farming_env)
491 : ! remember where we started
492 24 : CALL m_getcwd(farming_env%cwd)
493 24 : CALL farming_parse_input(farming_env, root_section, para_env)
494 :
495 : ! the full mpi group is first split in a minion group and a captain group, the latter being at most 1 process
496 24 : minion = .TRUE.
497 24 : captain = .FALSE.
498 24 : IF (farming_env%captain_minion) THEN
499 4 : IF (output_unit > 0) WRITE (output_unit, FMT="(T2,A)") "FARMING| Using a Captain-Minion setup"
500 :
501 4 : ALLOCATE (captain_minion_partition(0:1))
502 12 : captain_minion_partition = (/1, para_env%num_pe - 1/)
503 12 : ALLOCATE (group_distribution(0:para_env%num_pe - 1))
504 :
505 : CALL minion_group%from_split(para_env, ngroups, group_distribution, &
506 4 : n_subgroups=2, group_partition=captain_minion_partition)
507 4 : DEALLOCATE (captain_minion_partition)
508 4 : DEALLOCATE (group_distribution)
509 4 : num_minions = minion_group%num_pe
510 4 : minion_rank = minion_group%mepos
511 :
512 4 : IF (para_env%mepos == 0) THEN
513 2 : minion = .FALSE.
514 2 : captain = .TRUE.
515 : ! on the captain node, num_minions corresponds to the size of the captain group
516 2 : CPASSERT(num_minions == 1)
517 2 : num_minions = para_env%num_pe - 1
518 2 : minion_rank = -1
519 : END IF
520 4 : CPASSERT(num_minions == para_env%num_pe - 1)
521 : ELSE
522 : ! all processes are minions
523 20 : IF (output_unit > 0) WRITE (output_unit, FMT="(T2,A)") "FARMING| Using a Minion-only setup"
524 20 : CALL minion_group%from_dup(para_env)
525 20 : num_minions = minion_group%num_pe
526 20 : minion_rank = minion_group%mepos
527 : END IF
528 24 : IF (output_unit > 0) WRITE (output_unit, FMT="(T2,A,I0)") "FARMING| Number of Minions ", num_minions
529 :
530 : ! keep track of which para_env rank is which minion/captain
531 72 : ALLOCATE (minion_distribution(0:para_env%num_pe - 1))
532 72 : minion_distribution = 0
533 24 : minion_distribution(para_env%mepos) = minion_rank
534 120 : CALL para_env%sum(minion_distribution)
535 : ! we do have a primus inter pares
536 24 : primus_minion = 0
537 48 : DO i = 1, para_env%num_pe - 1
538 48 : IF (minion_distribution(i) == 0) primus_minion = i
539 : END DO
540 :
541 : ! split the current communicator for the minions
542 : ! in a new_group, new_size and new_rank according to the number of groups required according to the input
543 72 : ALLOCATE (group_distribution(0:num_minions - 1))
544 68 : group_distribution = -1
545 24 : IF (minion) THEN
546 22 : IF (farming_env%group_size_wish_set) THEN
547 4 : farming_env%group_size_wish = MIN(farming_env%group_size_wish, para_env%num_pe)
548 : CALL new_group%from_split(minion_group, ngroups, group_distribution, &
549 4 : subgroup_min_size=farming_env%group_size_wish, stride=farming_env%stride)
550 18 : ELSE IF (farming_env%ngroup_wish_set) THEN
551 18 : IF (ASSOCIATED(farming_env%group_partition)) THEN
552 : CALL new_group%from_split(minion_group, ngroups, group_distribution, &
553 : n_subgroups=farming_env%ngroup_wish, &
554 0 : group_partition=farming_env%group_partition, stride=farming_env%stride)
555 : ELSE
556 : CALL new_group%from_split(minion_group, ngroups, group_distribution, &
557 18 : n_subgroups=farming_env%ngroup_wish, stride=farming_env%stride)
558 : END IF
559 : ELSE
560 0 : CPABORT("must set either group_size_wish or ngroup_wish")
561 : END IF
562 22 : new_rank = new_group%mepos
563 : END IF
564 :
565 : ! transfer the info about the minion group distribution to the captain
566 24 : IF (farming_env%captain_minion) THEN
567 4 : IF (para_env%mepos == primus_minion) THEN
568 2 : tag = 1
569 4 : CALL para_env%send(group_distribution, 0, tag)
570 2 : tag = 2
571 2 : CALL para_env%send(ngroups, 0, tag)
572 : END IF
573 4 : IF (para_env%mepos == 0) THEN
574 2 : tag = 1
575 6 : CALL para_env%recv(group_distribution, primus_minion, tag)
576 2 : tag = 2
577 2 : CALL para_env%recv(ngroups, primus_minion, tag)
578 : END IF
579 : END IF
580 :
581 : ! write info on group distribution
582 24 : IF (output_unit > 0) THEN
583 12 : WRITE (output_unit, FMT="(T2,A,T71,I10)") "FARMING| Number of created MPI (Minion) groups:", ngroups
584 12 : WRITE (output_unit, FMT="(T2,A)", ADVANCE="NO") "FARMING| MPI (Minion) process to group correspondence:"
585 34 : DO i = 0, num_minions - 1
586 22 : IF (MODULO(i, 4) == 0) WRITE (output_unit, *)
587 : WRITE (output_unit, FMT='(A3,I6,A3,I6,A1)', ADVANCE="NO") &
588 34 : " (", i, " : ", group_distribution(i), ")"
589 : END DO
590 12 : WRITE (output_unit, *)
591 12 : CALL m_flush(output_unit)
592 : END IF
593 :
594 : ! protect about too many jobs being run in single go. Not more jobs are allowed than the number in the input file
595 : ! and determine the future restart point
596 24 : IF (farming_env%cycle) THEN
597 2 : n_jobs_to_run = farming_env%max_steps*ngroups
598 2 : i_job_to_restart = MODULO(farming_env%restart_n + n_jobs_to_run - 1, farming_env%njobs) + 1
599 : ELSE
600 22 : n_jobs_to_run = MIN(farming_env%njobs, farming_env%max_steps*ngroups)
601 22 : n_jobs_to_run = MIN(n_jobs_to_run, farming_env%njobs - farming_env%restart_n + 1)
602 22 : i_job_to_restart = n_jobs_to_run + farming_env%restart_n
603 : END IF
604 :
605 : ! and write the restart now, that's the point where the next job starts, even if this one is running
606 : iunit = cp_print_key_unit_nr(logger, root_section, "FARMING%RESTART", &
607 24 : extension=".restart")
608 24 : IF (iunit > 0) THEN
609 12 : WRITE (iunit, *) i_job_to_restart
610 : END IF
611 24 : CALL cp_print_key_finished_output(iunit, logger, root_section, "FARMING%RESTART")
612 :
613 : ! this is the job range to be executed.
614 24 : ijob_start = farming_env%restart_n
615 24 : ijob_end = ijob_start + n_jobs_to_run - 1
616 24 : IF (output_unit > 0 .AND. ijob_end - ijob_start < 0) THEN
617 0 : WRITE (output_unit, FMT="(T2,A)") "FARMING| --- WARNING --- NO JOBS NEED EXECUTION ? "
618 0 : WRITE (output_unit, FMT="(T2,A)") "FARMING| is the cycle keyword required ?"
619 0 : WRITE (output_unit, FMT="(T2,A)") "FARMING| or is a stray RESTART file present ?"
620 0 : WRITE (output_unit, FMT="(T2,A)") "FARMING| or is the group_size requested smaller than the number of CPUs?"
621 : END IF
622 :
623 : ! actual executions of the jobs in two different modes
624 24 : IF (farming_env%captain_minion) THEN
625 4 : IF (minion) THEN
626 : ! keep on doing work until captain has decided otherwise
627 2 : todo = do_wait
628 : DO
629 20 : IF (new_rank == 0) THEN
630 : ! the head minion tells the captain he's done or ready to start
631 : ! the message tells what has been done lately
632 20 : tag = 1
633 20 : dest = 0
634 20 : CALL para_env%send(todo, dest, tag)
635 :
636 : ! gets the new todo item
637 20 : tag = 2
638 20 : source = 0
639 20 : CALL para_env%recv(todo, source, tag)
640 :
641 : ! and informs his peer minions
642 20 : CALL new_group%bcast(todo, 0)
643 : ELSE
644 0 : CALL new_group%bcast(todo, 0)
645 : END IF
646 :
647 : ! if the todo is do_nothing we are flagged to quit. Otherwise it is the job number
648 0 : SELECT CASE (todo)
649 : CASE (do_wait, do_deadlock)
650 : ! go for a next round, but we first wait a bit
651 0 : t1 = m_walltime()
652 : DO
653 0 : t2 = m_walltime()
654 0 : IF (t2 - t1 > farming_env%wait_time) EXIT
655 : END DO
656 : CASE (do_nothing)
657 18 : EXIT
658 : CASE (1:)
659 20 : CALL execute_job(todo)
660 : END SELECT
661 : END DO
662 : ELSE ! captain
663 6 : ALLOCATE (minion_status(0:ngroups - 1))
664 4 : minion_status = minion_status_wait
665 2 : ijob_current = ijob_start - 1
666 :
667 20 : DO
668 24 : IF (ALL(minion_status == minion_status_done)) EXIT
669 :
670 : ! who's the next minion waiting for work
671 20 : tag = 1
672 20 : source = mp_any_source
673 20 : CALL para_env%recv(todo, source, tag) ! updates source
674 20 : IF (todo > 0) THEN
675 18 : farming_env%Job(todo)%status = job_finished
676 18 : IF (output_unit > 0) THEN
677 18 : WRITE (output_unit, FMT=*) "Job finished: ", todo
678 18 : CALL m_flush(output_unit)
679 : END IF
680 : END IF
681 :
682 : ! get the next job in line, this could be do_nothing, if we're finished
683 20 : CALL get_next_job(farming_env, ijob_start, ijob_end, ijob_current, todo)
684 20 : dest = source
685 20 : tag = 2
686 20 : CALL para_env%send(todo, dest, tag)
687 :
688 22 : IF (todo > 0) THEN
689 18 : farming_env%Job(todo)%status = job_running
690 18 : IF (output_unit > 0) THEN
691 18 : WRITE (output_unit, FMT=*) "Job: ", todo, " Dir: ", TRIM(farming_env%Job(todo)%cwd), &
692 36 : " assigned to group ", group_distribution(minion_distribution(dest))
693 18 : CALL m_flush(output_unit)
694 : END IF
695 : ELSE
696 2 : IF (todo == do_nothing) THEN
697 2 : minion_status(group_distribution(minion_distribution(dest))) = minion_status_done
698 2 : IF (output_unit > 0) THEN
699 2 : WRITE (output_unit, FMT=*) "group done: ", group_distribution(minion_distribution(dest))
700 2 : CALL m_flush(output_unit)
701 : END IF
702 : END IF
703 2 : IF (todo == do_deadlock) THEN
704 0 : IF (output_unit > 0) THEN
705 0 : WRITE (output_unit, FMT=*) ""
706 0 : WRITE (output_unit, FMT=*) "FARMING JOB DEADLOCKED ... CIRCULAR DEPENDENCIES"
707 0 : WRITE (output_unit, FMT=*) ""
708 0 : CALL m_flush(output_unit)
709 : END IF
710 0 : CPASSERT(todo .NE. do_deadlock)
711 : END IF
712 : END IF
713 :
714 : END DO
715 :
716 2 : DEALLOCATE (minion_status)
717 :
718 : END IF
719 : ELSE
720 : ! this is the non-captain-minion mode way of executing the jobs
721 : ! the i-th job in the input is always executed by the MODULO(i-1,ngroups)-th group
722 : ! (needed for cyclic runs, we don't want two groups working on the same job)
723 20 : IF (output_unit > 0) THEN
724 10 : IF (ijob_end - ijob_start >= 0) THEN
725 10 : WRITE (output_unit, FMT="(T2,A)") "FARMING| List of jobs : "
726 81 : DO ijob = ijob_start, ijob_end
727 71 : i = MODULO(ijob - 1, farming_env%njobs) + 1
728 71 : WRITE (output_unit, FMT=*) "Job: ", i, " Dir: ", TRIM(farming_env%Job(i)%cwd), " Input: ", &
729 152 : TRIM(farming_env%Job(i)%input), " MPI group:", MODULO(i - 1, ngroups)
730 : END DO
731 : END IF
732 10 : CALL m_flush(output_unit)
733 : END IF
734 :
735 162 : DO ijob = ijob_start, ijob_end
736 142 : i = MODULO(ijob - 1, farming_env%njobs) + 1
737 : ! this farms out the jobs
738 162 : IF (MODULO(i - 1, ngroups) == group_distribution(minion_rank)) THEN
739 104 : IF (output_unit > 0) THEN
740 54 : WRITE (output_unit, FMT="(T2,A,I5.5,A)", ADVANCE="NO") " Running Job ", i, &
741 108 : " in "//TRIM(farming_env%Job(i)%cwd)//"."
742 54 : CALL m_flush(output_unit)
743 : END IF
744 104 : CALL execute_job(i)
745 104 : IF (output_unit > 0) THEN
746 54 : WRITE (output_unit, FMT="(A)") " Done, output in "//TRIM(output_file)
747 54 : CALL m_flush(output_unit)
748 : END IF
749 : END IF
750 : END DO
751 : END IF
752 :
753 : ! keep information about how long each process has to wait
754 : ! i.e. the load imbalance
755 24 : t1 = m_walltime()
756 24 : CALL para_env%sync()
757 24 : t2 = m_walltime()
758 72 : ALLOCATE (waittime(0:para_env%num_pe - 1))
759 72 : waittime = 0.0_dp
760 24 : waittime(para_env%mepos) = t2 - t1
761 24 : CALL para_env%sum(waittime)
762 24 : IF (output_unit > 0) THEN
763 12 : WRITE (output_unit, '(T2,A)') "Process idle times [s] at the end of the run"
764 36 : DO i = 0, para_env%num_pe - 1
765 : WRITE (output_unit, FMT='(A2,I6,A3,F8.3,A1)', ADVANCE="NO") &
766 24 : " (", i, " : ", waittime(i), ")"
767 36 : IF (MOD(i + 1, 4) == 0) WRITE (output_unit, '(A)') ""
768 : END DO
769 12 : CALL m_flush(output_unit)
770 : END IF
771 24 : DEALLOCATE (waittime)
772 :
773 : ! give back the communicators of the split groups
774 24 : IF (minion) CALL new_group%free()
775 24 : CALL minion_group%free()
776 :
777 : ! and message passing deallocate structures
778 24 : DEALLOCATE (group_distribution)
779 24 : DEALLOCATE (minion_distribution)
780 :
781 : ! clean the farming env
782 24 : CALL deallocate_farming_env(farming_env)
783 :
784 : CALL cp_print_key_finished_output(output_unit, logger, root_section, &
785 24 : "FARMING%PROGRAM_RUN_INFO")
786 :
787 288 : CALL timestop(handle)
788 :
789 : CONTAINS
790 : ! **************************************************************************************************
791 : !> \brief ...
792 : !> \param i ...
793 : ! **************************************************************************************************
794 122 : RECURSIVE SUBROUTINE execute_job(i)
795 : INTEGER :: i
796 :
797 : ! change to the new working directory
798 :
799 122 : CALL m_chdir(TRIM(farming_env%Job(i)%cwd), ierr)
800 122 : IF (ierr .NE. 0) &
801 0 : CPABORT("Failed to change dir to: "//TRIM(farming_env%Job(i)%cwd))
802 :
803 : ! generate a fresh call to cp2k_run
804 122 : IF (new_rank == 0) THEN
805 :
806 89 : IF (farming_env%Job(i)%output == "") THEN
807 : ! generate the output file
808 85 : WRITE (output_file, '(A12,I5.5)') "FARMING_OUT_", i
809 255 : ALLOCATE (my_parser)
810 85 : CALL parser_create(my_parser, file_name=TRIM(farming_env%Job(i)%input))
811 85 : label = "&GLOBAL"
812 85 : CALL parser_search_string(my_parser, label, ignore_case=.TRUE., found=found)
813 170 : IF (found) THEN
814 85 : CALL create_global_section(g_section)
815 85 : CALL section_vals_create(g_data, g_section)
816 : CALL cp_unit_set_create(default_units, "OUTPUT")
817 85 : CALL section_vals_parse(g_data, my_parser, default_units)
818 85 : CALL cp_unit_set_release(default_units)
819 : CALL section_vals_val_get(g_data, "PROJECT", &
820 85 : c_val=str)
821 85 : IF (str .NE. "") output_file = TRIM(str)//".out"
822 : CALL section_vals_val_get(g_data, "OUTPUT_FILE_NAME", &
823 85 : c_val=str)
824 85 : IF (str .NE. "") output_file = str
825 85 : CALL section_vals_release(g_data)
826 85 : CALL section_release(g_section)
827 : END IF
828 85 : CALL parser_release(my_parser)
829 85 : DEALLOCATE (my_parser)
830 : ELSE
831 4 : output_file = farming_env%Job(i)%output
832 : END IF
833 :
834 : CALL open_file(file_name=TRIM(output_file), &
835 : file_action="WRITE", &
836 : file_status="UNKNOWN", &
837 : file_position="APPEND", &
838 89 : unit_number=new_output_unit)
839 : ELSE
840 : ! this unit should be negative, otherwise all processors that get a default unit
841 : ! start writing output (to the same file, adding to confusion).
842 : ! error handling should be careful, asking for a local output unit if required
843 33 : new_output_unit = -1
844 : END IF
845 :
846 122 : CALL cp2k_run(input_declaration, TRIM(farming_env%Job(i)%input), new_output_unit, new_group, initial_variables)
847 :
848 122 : IF (new_rank == 0) CALL close_file(unit_number=new_output_unit)
849 :
850 : ! change to the original working directory
851 122 : CALL m_chdir(TRIM(farming_env%cwd), ierr)
852 122 : CPASSERT(ierr == 0)
853 :
854 122 : END SUBROUTINE execute_job
855 : END SUBROUTINE farming_run
856 :
857 : ! **************************************************************************************************
858 : !> \brief ...
859 : ! **************************************************************************************************
860 0 : SUBROUTINE write_xml_file()
861 :
862 : INTEGER :: i, unit_number
863 : TYPE(section_type), POINTER :: root_section
864 :
865 0 : NULLIFY (root_section)
866 0 : CALL create_cp2k_root_section(root_section)
867 0 : CALL keyword_release(root_section%keywords(0)%keyword)
868 : CALL open_file(unit_number=unit_number, &
869 : file_name="cp2k_input.xml", &
870 : file_action="WRITE", &
871 0 : file_status="REPLACE")
872 :
873 0 : WRITE (UNIT=unit_number, FMT="(A)") '<?xml version="1.0" encoding="utf-8"?>'
874 :
875 : !MK CP2K input structure
876 : WRITE (UNIT=unit_number, FMT="(A)") &
877 0 : "<CP2K_INPUT>", &
878 0 : " <CP2K_VERSION>"//TRIM(cp2k_version)//"</CP2K_VERSION>", &
879 0 : " <CP2K_YEAR>"//TRIM(cp2k_year)//"</CP2K_YEAR>", &
880 0 : " <COMPILE_DATE>"//TRIM(compile_date)//"</COMPILE_DATE>", &
881 0 : " <COMPILE_REVISION>"//TRIM(compile_revision)//"</COMPILE_REVISION>"
882 :
883 0 : CALL export_references_as_xml(unit_number)
884 0 : CALL export_units_as_xml(unit_number)
885 :
886 0 : DO i = 1, root_section%n_subsections
887 0 : CALL write_section_xml(root_section%subsections(i)%section, 1, unit_number)
888 : END DO
889 :
890 0 : WRITE (UNIT=unit_number, FMT="(A)") "</CP2K_INPUT>"
891 0 : CALL close_file(unit_number=unit_number)
892 0 : CALL section_release(root_section)
893 :
894 0 : END SUBROUTINE write_xml_file
895 :
896 : ! **************************************************************************************************
897 : !> \brief runs the given input
898 : !> \param input_declaration ...
899 : !> \param input_file_path the path of the input file
900 : !> \param output_file_path path of the output file (to which it is appended)
901 : !> if it is "__STD_OUT__" the default_output_unit is used
902 : !> \param initial_variables key-value list of initial preprocessor variables
903 : !> \param mpi_comm the mpi communicator to be used for this environment
904 : !> it will not be freed
905 : !> \author fawzi
906 : !> \note
907 : !> moved here because of circular dependencies
908 : ! **************************************************************************************************
909 8526 : SUBROUTINE run_input(input_declaration, input_file_path, output_file_path, initial_variables, mpi_comm)
910 : TYPE(section_type), POINTER :: input_declaration
911 : CHARACTER(len=*), INTENT(in) :: input_file_path, output_file_path
912 : CHARACTER(len=default_path_length), &
913 : DIMENSION(:, :), INTENT(IN) :: initial_variables
914 : TYPE(mp_comm_type), INTENT(in), OPTIONAL :: mpi_comm
915 :
916 : INTEGER :: unit_nr
917 : TYPE(mp_para_env_type), POINTER :: para_env
918 :
919 8526 : IF (PRESENT(mpi_comm)) THEN
920 0 : ALLOCATE (para_env)
921 0 : para_env = mpi_comm
922 : ELSE
923 8526 : para_env => f77_default_para_env
924 8526 : CALL para_env%retain()
925 : END IF
926 8526 : IF (para_env%is_source()) THEN
927 4263 : IF (output_file_path == "__STD_OUT__") THEN
928 4263 : unit_nr = default_output_unit
929 : ELSE
930 0 : INQUIRE (FILE=output_file_path, NUMBER=unit_nr)
931 : END IF
932 : ELSE
933 4263 : unit_nr = -1
934 : END IF
935 8526 : CALL cp2k_run(input_declaration, input_file_path, unit_nr, para_env, initial_variables)
936 8526 : CALL mp_para_env_release(para_env)
937 8526 : END SUBROUTINE run_input
938 :
939 : END MODULE cp2k_runs
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