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 cp2k_runs
10 : USE atom, ONLY: atom_code
11 : USE bibliography, ONLY: Iannuzzi2026,&
12 : cite_reference,&
13 : cp2kqs2020
14 : USE bsse, ONLY: do_bsse_calculation
15 : USE cell_opt, ONLY: cp_cell_opt
16 : USE cp2k_debug, ONLY: cp2k_debug_energy_and_forces
17 : USE cp2k_info, ONLY: compile_date,&
18 : compile_revision,&
19 : cp2k_version,&
20 : cp2k_year
21 : USE cp_control_types, ONLY: dft_control_type
22 : USE cp_dbcsr_api, ONLY: dbcsr_finalize_lib,&
23 : dbcsr_init_lib,&
24 : dbcsr_print_config,&
25 : dbcsr_print_statistics
26 : USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_config
27 : USE cp_files, ONLY: close_file,&
28 : open_file
29 : USE cp_log_handling, ONLY: cp_get_default_logger,&
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 : energy_force_run, energy_run, geo_opt_run, linear_response_run, mimic_run, mol_dyn_run, &
80 : mon_car_run, mtlr_run, negf_run, none_run, pint_run, real_time_propagation, &
81 : rtp_method_bse, rtp_method_bse_linearized, 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 mimic_loop, ONLY: do_mimic_loop
112 : USE mscfg_methods, ONLY: do_mol_loop,&
113 : loop_over_molecules
114 : USE mtlr_u_j_methods, ONLY: do_mtlr_u_j
115 : USE neb_methods, ONLY: neb
116 : USE negf_methods, ONLY: do_negf
117 : USE offload_api, ONLY: offload_get_chosen_device,&
118 : offload_get_device_count,&
119 : offload_mempool_stats_print
120 : USE optimize_basis, ONLY: run_optimize_basis
121 : USE optimize_input, ONLY: run_optimize_input
122 : USE pint_methods, ONLY: do_pint_run
123 : USE qs_environment_types, ONLY: get_qs_env
124 : USE qs_linres_module, ONLY: linres_calculation
125 : USE reference_manager, ONLY: export_references_as_xml
126 : USE rt_bse, ONLY: run_propagation_bse
127 : USE rt_bse_linearized, ONLY: run_propagation_linearized_bse
128 : USE rt_propagation, ONLY: rt_prop_setup
129 : USE swarm, ONLY: run_swarm
130 : USE tamc_run, ONLY: qs_tamc
131 : USE tmc_setup, ONLY: do_analyze_files,&
132 : do_tmc
133 : USE vibrational_analysis, ONLY: vb_anal
134 : #include "../base/base_uses.f90"
135 :
136 : IMPLICIT NONE
137 :
138 : PRIVATE
139 :
140 : PUBLIC :: write_xml_file, run_input
141 :
142 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'cp2k_runs'
143 :
144 : CONTAINS
145 :
146 : ! **************************************************************************************************
147 : !> \brief performs an instance of a cp2k run
148 : !> \param input_declaration ...
149 : !> \param input_file_name name of the file to be opened for input
150 : !> \param output_unit unit to which output should be written
151 : !> \param mpi_comm ...
152 : !> \param initial_variables key-value list of initial preprocessor variables
153 : !> \author Joost VandeVondele
154 : !> \note
155 : !> para_env should be a valid communicator
156 : !> output_unit should be writeable by at least the lowest rank of the mpi group
157 : !>
158 : !> recursive because a given run_type might need to be able to perform
159 : !> another cp2k_run as part of its job (e.g. farming, classical equilibration, ...)
160 : !>
161 : !> the idea is that a cp2k instance should be able to run with just three
162 : !> arguments, i.e. a given input file, output unit, mpi communicator.
163 : !> giving these three to cp2k_run should produce a valid run.
164 : !> the only task of the PROGRAM cp2k is to create valid instances of the
165 : !> above arguments. Ideally, anything that is called afterwards should be
166 : !> able to run simultaneously / multithreaded / sequential / parallel / ...
167 : !> and able to fail safe
168 : ! **************************************************************************************************
169 10742 : RECURSIVE SUBROUTINE cp2k_run(input_declaration, input_file_name, output_unit, mpi_comm, initial_variables)
170 : TYPE(section_type), POINTER :: input_declaration
171 : CHARACTER(LEN=*), INTENT(IN) :: input_file_name
172 : INTEGER, INTENT(IN) :: output_unit
173 :
174 : CLASS(mp_comm_type) :: mpi_comm
175 : CHARACTER(len=default_path_length), &
176 : DIMENSION(:, :), INTENT(IN) :: initial_variables
177 :
178 : INTEGER :: f_env_handle, grid_backend, ierr, &
179 : iter_level, method_name_id, &
180 : new_env_id, prog_name_id, run_type_id
181 : #if defined(__DBCSR_ACC)
182 : INTEGER, TARGET :: offload_chosen_device
183 : #endif
184 : INTEGER, POINTER :: active_device_id
185 : INTEGER(KIND=int_8) :: m_memory_max_mpi
186 : LOGICAL :: echo_input, grid_apply_cutoff, &
187 : grid_validate, I_was_ionode
188 : TYPE(cp_logger_type), POINTER :: logger, sublogger
189 : TYPE(mp_para_env_type), POINTER :: para_env
190 : TYPE(dft_control_type), POINTER :: dft_control
191 : TYPE(f_env_type), POINTER :: f_env
192 : TYPE(force_env_type), POINTER :: force_env
193 : TYPE(global_environment_type), POINTER :: globenv
194 : TYPE(section_vals_type), POINTER :: glob_section, input_file, root_section
195 :
196 10742 : NULLIFY (para_env, f_env, dft_control, active_device_id)
197 10742 : ALLOCATE (para_env)
198 10742 : para_env = mpi_comm
199 :
200 : #if defined(__DBCSR_ACC)
201 : IF (offload_get_device_count() > 0) THEN
202 : offload_chosen_device = offload_get_chosen_device()
203 : active_device_id => offload_chosen_device
204 : END IF
205 : #endif
206 : CALL dbcsr_init_lib(mpi_comm%get_handle(), io_unit=output_unit, &
207 10742 : accdrv_active_device_id=active_device_id)
208 :
209 10742 : NULLIFY (globenv, force_env)
210 :
211 10742 : CALL cite_reference(cp2kqs2020)
212 10742 : CALL cite_reference(Iannuzzi2026)
213 :
214 : ! Parse the input
215 : input_file => read_input(input_declaration, input_file_name, &
216 : initial_variables=initial_variables, &
217 10742 : para_env=para_env)
218 :
219 10742 : CALL para_env%sync()
220 :
221 10742 : logger => cp_get_default_logger()
222 :
223 10742 : glob_section => section_vals_get_subs_vals(input_file, "GLOBAL")
224 10742 : CALL section_vals_val_get(glob_section, "ECHO_INPUT", l_val=echo_input)
225 10742 : IF (echo_input .AND. (output_unit > 0)) THEN
226 : CALL section_vals_write(input_file, &
227 : unit_nr=output_unit, &
228 : hide_root=.TRUE., &
229 16 : hide_defaults=.FALSE.)
230 : END IF
231 :
232 10742 : CALL check_cp2k_input(input_declaration, input_file, para_env=para_env, output_unit=output_unit)
233 10742 : root_section => input_file
234 : CALL section_vals_val_get(input_file, "GLOBAL%PROGRAM_NAME", &
235 10742 : i_val=prog_name_id)
236 : CALL section_vals_val_get(input_file, "GLOBAL%RUN_TYPE", &
237 10742 : i_val=run_type_id)
238 10742 : CALL section_vals_val_get(root_section, "FORCE_EVAL%METHOD", i_val=method_name_id)
239 :
240 10742 : IF (prog_name_id /= do_cp2k) THEN
241 : ! initial setup (cp2k does in in the creation of the force_env)
242 524 : CALL globenv_create(globenv)
243 524 : CALL section_vals_retain(input_file)
244 524 : CALL cp2k_init(para_env, output_unit, globenv, input_file_name=input_file_name)
245 524 : CALL cp2k_read(root_section, para_env, globenv)
246 524 : CALL cp2k_setup(root_section, para_env, globenv)
247 : END IF
248 :
249 10742 : CALL cp_dbcsr_config(root_section)
250 10742 : IF (output_unit > 0 .AND. &
251 : cp_logger_would_log(logger, cp_note_level)) THEN
252 5399 : CALL dbcsr_print_config(unit_nr=output_unit)
253 5399 : WRITE (UNIT=output_unit, FMT='()')
254 : END IF
255 :
256 : ! Configure the grid library.
257 10742 : CALL section_vals_val_get(root_section, "GLOBAL%GRID%BACKEND", i_val=grid_backend)
258 10742 : CALL section_vals_val_get(root_section, "GLOBAL%GRID%VALIDATE", l_val=grid_validate)
259 10742 : CALL section_vals_val_get(root_section, "GLOBAL%GRID%APPLY_CUTOFF", l_val=grid_apply_cutoff)
260 :
261 : CALL grid_library_set_config(backend=grid_backend, &
262 : validate=grid_validate, &
263 10742 : apply_cutoff=grid_apply_cutoff)
264 :
265 364 : SELECT CASE (prog_name_id)
266 : CASE (do_atom)
267 364 : globenv%run_type_id = none_run
268 364 : CALL atom_code(root_section)
269 : CASE (do_optimize_input)
270 6 : CALL run_optimize_input(input_declaration, root_section, para_env)
271 : CASE (do_swarm)
272 6 : CALL run_swarm(input_declaration, root_section, para_env, globenv, input_file_name)
273 : CASE (do_farming) ! TODO: refactor cp2k's startup code
274 24 : CALL dbcsr_finalize_lib()
275 24 : CALL farming_run(input_declaration, root_section, para_env, initial_variables)
276 : CALL dbcsr_init_lib(mpi_comm%get_handle(), io_unit=output_unit, &
277 24 : accdrv_active_device_id=active_device_id)
278 : CASE (do_opt_basis)
279 4 : CALL run_optimize_basis(input_declaration, root_section, para_env)
280 4 : globenv%run_type_id = none_run
281 : CASE (do_cp2k)
282 : CALL create_force_env(new_env_id, &
283 : input_declaration=input_declaration, &
284 : input_path=input_file_name, &
285 : output_path="__STD_OUT__", mpi_comm=para_env, &
286 : output_unit=output_unit, &
287 : owns_out_unit=.FALSE., &
288 10218 : input=input_file, ierr=ierr)
289 10218 : CPASSERT(ierr == 0)
290 10218 : CALL f_env_add_defaults(new_env_id, f_env, handle=f_env_handle)
291 10218 : force_env => f_env%force_env
292 10218 : CALL force_env_get(force_env, globenv=globenv)
293 : CASE (do_test)
294 80 : CALL lib_test(root_section, para_env, globenv)
295 : CASE (do_tree_mc) ! TMC entry point
296 28 : CALL do_tmc(input_declaration, root_section, para_env, globenv)
297 : CASE (do_tree_mc_ana)
298 12 : CALL do_analyze_files(input_declaration, root_section, para_env)
299 : CASE default
300 20960 : CPABORT("Unknown program")
301 : END SELECT
302 10742 : CALL section_vals_release(input_file)
303 :
304 10810 : SELECT CASE (globenv%run_type_id)
305 : CASE (pint_run)
306 68 : CALL do_pint_run(para_env, root_section, input_declaration, globenv)
307 : CASE (none_run, tree_mc_run)
308 : ! do nothing
309 : CASE (driver_run)
310 0 : CALL run_driver(force_env, globenv)
311 : CASE (energy_run, energy_force_run)
312 : IF (method_name_id /= do_qs .AND. &
313 : method_name_id /= do_sirius .AND. &
314 : method_name_id /= do_qmmm .AND. &
315 : method_name_id /= do_mixed .AND. &
316 : method_name_id /= do_nnp .AND. &
317 : method_name_id /= do_embed .AND. &
318 6002 : method_name_id /= do_fist .AND. &
319 : method_name_id /= do_ipi) THEN
320 0 : CPABORT("Energy/Force run not available for all methods ")
321 : END IF
322 :
323 6002 : sublogger => cp_get_default_logger()
324 : CALL cp_add_iter_level(sublogger%iter_info, "JUST_ENERGY", &
325 6002 : n_rlevel_new=iter_level)
326 :
327 : ! loop over molecules to generate a molecular guess
328 : ! this procedure is initiated here to avoid passing globenv deep down
329 : ! the subroutine stack
330 6002 : IF (do_mol_loop(force_env=force_env)) THEN
331 16 : CALL loop_over_molecules(globenv, force_env)
332 : END IF
333 :
334 10728 : SELECT CASE (globenv%run_type_id)
335 : CASE (energy_run)
336 4726 : CALL force_env_calc_energy_force(force_env, calc_force=.FALSE.)
337 : CASE (energy_force_run)
338 1276 : CALL force_env_calc_energy_force(force_env, calc_force=.TRUE.)
339 : CASE default
340 6002 : CPABORT("Unknown run type")
341 : END SELECT
342 6002 : CALL cp_rm_iter_level(sublogger%iter_info, level_name="JUST_ENERGY", n_rlevel_att=iter_level)
343 : CASE (mol_dyn_run)
344 1646 : CALL qs_mol_dyn(force_env, globenv)
345 : CASE (geo_opt_run)
346 788 : CALL cp_geo_opt(force_env, globenv)
347 : CASE (cell_opt_run)
348 210 : CALL cp_cell_opt(force_env, globenv)
349 : CASE (mon_car_run)
350 20 : CALL do_mon_car(force_env, globenv, input_declaration, input_file_name)
351 : CASE (do_tamc)
352 2 : CALL qs_tamc(force_env, globenv)
353 : CASE (real_time_propagation)
354 196 : IF (method_name_id /= do_qs) THEN
355 0 : CPABORT("Real time propagation needs METHOD QS. ")
356 : END IF
357 196 : CALL get_qs_env(force_env%qs_env, dft_control=dft_control)
358 196 : dft_control%rtp_control%fixed_ions = .TRUE.
359 322 : SELECT CASE (dft_control%rtp_control%rtp_method)
360 : CASE (rtp_method_bse_linearized)
361 : ! Run the linearized TD-BSE method
362 52 : CALL run_propagation_linearized_bse(force_env)
363 : CASE (rtp_method_bse)
364 : ! Run the TD-BSE method
365 14 : CALL run_propagation_bse(force_env)
366 : CASE default
367 : ! Run the TDDFT method
368 196 : CALL rt_prop_setup(force_env)
369 : END SELECT
370 : CASE (ehrenfest)
371 74 : IF (method_name_id /= do_qs) THEN
372 0 : CPABORT("Ehrenfest dynamics needs METHOD QS ")
373 : END IF
374 74 : CALL get_qs_env(force_env%qs_env, dft_control=dft_control)
375 74 : dft_control%rtp_control%fixed_ions = .FALSE.
376 74 : CALL qs_mol_dyn(force_env, globenv)
377 : CASE (bsse_run)
378 12 : CALL do_bsse_calculation(force_env, globenv)
379 : CASE (linear_response_run)
380 188 : IF (method_name_id /= do_qs .AND. &
381 : method_name_id /= do_qmmm) THEN
382 0 : CPABORT("Property calculations by Linear Response only within the QS or QMMM program ")
383 : END IF
384 : ! The Ground State is needed, it can be read from Restart
385 188 : CALL force_env_calc_energy_force(force_env, calc_force=.FALSE., linres=.TRUE.)
386 188 : CALL linres_calculation(force_env)
387 : CASE (debug_run)
388 968 : SELECT CASE (method_name_id)
389 : CASE (do_qs, do_qmmm, do_fist)
390 912 : CALL cp2k_debug_energy_and_forces(force_env)
391 : CASE DEFAULT
392 912 : CPABORT("Debug run available only with QS, FIST, and QMMM program ")
393 : END SELECT
394 : CASE (vib_anal)
395 56 : CALL vb_anal(root_section, input_declaration, para_env, globenv)
396 : CASE (do_band)
397 34 : CALL neb(root_section, input_declaration, para_env, globenv)
398 : CASE (negf_run)
399 6 : CALL do_negf(force_env)
400 : CASE (mimic_run)
401 0 : CALL do_mimic_loop(force_env)
402 : CASE (mtlr_run)
403 4 : IF (method_name_id /= do_qs) THEN
404 0 : CPABORT("RUN_TYPE MTLR is available only for METHOD QS.")
405 : END IF
406 4 : CALL do_mtlr_u_j(force_env)
407 : CASE default
408 16744 : CPABORT("Unknown run type")
409 : END SELECT
410 :
411 : ! Sample peak memory
412 10742 : CALL m_memory()
413 :
414 10742 : CALL dbcsr_print_statistics()
415 10742 : CALL dbm_library_print_stats(mpi_comm=mpi_comm, output_unit=output_unit)
416 10742 : CALL grid_library_print_stats(mpi_comm=mpi_comm, output_unit=output_unit)
417 10742 : CALL offload_mempool_stats_print(mpi_comm=mpi_comm, output_unit=output_unit)
418 :
419 10742 : m_memory_max_mpi = m_memory_max
420 10742 : CALL mpi_comm%max(m_memory_max_mpi)
421 10742 : IF (output_unit > 0) THEN
422 5399 : WRITE (output_unit, *)
423 : WRITE (output_unit, '(T2,"MEMORY| Estimated peak process memory [MiB]",T73,I8)') &
424 5399 : (m_memory_max_mpi + (1024*1024) - 1)/(1024*1024)
425 : END IF
426 :
427 10742 : IF (prog_name_id == do_cp2k) THEN
428 10218 : f_env%force_env => force_env ! for mc
429 10218 : IF (ASSOCIATED(force_env%globenv)) THEN
430 10218 : IF (.NOT. ASSOCIATED(force_env%globenv, globenv)) THEN
431 0 : CALL globenv_release(force_env%globenv) !mc
432 : END IF
433 : END IF
434 10218 : force_env%globenv => globenv !mc
435 : CALL f_env_rm_defaults(f_env, ierr=ierr, &
436 10218 : handle=f_env_handle)
437 10218 : CPASSERT(ierr == 0)
438 10218 : CALL destroy_force_env(new_env_id, ierr=ierr)
439 10218 : CPASSERT(ierr == 0)
440 : ELSE
441 : I_was_ionode = para_env%is_source()
442 524 : CALL cp2k_finalize(root_section, para_env, globenv)
443 524 : CPASSERT(globenv%ref_count == 1)
444 524 : CALL section_vals_release(root_section)
445 524 : CALL globenv_release(globenv)
446 : END IF
447 :
448 10742 : CALL dbcsr_finalize_lib()
449 :
450 10742 : CALL mp_para_env_release(para_env)
451 :
452 10742 : END SUBROUTINE cp2k_run
453 :
454 : ! **************************************************************************************************
455 : !> \brief performs a farming run that performs several independent cp2k_runs
456 : !> \param input_declaration ...
457 : !> \param root_section ...
458 : !> \param para_env ...
459 : !> \param initial_variables ...
460 : !> \author Joost VandeVondele
461 : !> \note
462 : !> needs to be part of this module as the cp2k_run -> farming_run -> cp2k_run
463 : !> calling style creates a hard circular dependency
464 : ! **************************************************************************************************
465 24 : RECURSIVE SUBROUTINE farming_run(input_declaration, root_section, para_env, initial_variables)
466 : TYPE(section_type), POINTER :: input_declaration
467 : TYPE(section_vals_type), POINTER :: root_section
468 : TYPE(mp_para_env_type), POINTER :: para_env
469 : CHARACTER(len=default_path_length), DIMENSION(:, :), INTENT(IN) :: initial_variables
470 :
471 : CHARACTER(len=*), PARAMETER :: routineN = 'farming_run'
472 : INTEGER, PARAMETER :: minion_status_done = -3, &
473 : minion_status_wait = -4
474 :
475 : CHARACTER(len=7) :: label
476 : CHARACTER(LEN=default_path_length) :: output_file
477 : CHARACTER(LEN=default_string_length) :: str
478 : INTEGER :: dest, handle, i, i_job_to_restart, ierr, ijob, ijob_current, &
479 : ijob_end, ijob_start, iunit, n_jobs_to_run, new_output_unit, &
480 : new_rank, ngroups, num_minions, output_unit, primus_minion, &
481 : minion_rank, source, tag, todo
482 24 : INTEGER, DIMENSION(:), POINTER :: group_distribution, &
483 24 : captain_minion_partition, &
484 24 : minion_distribution, &
485 24 : minion_status
486 : LOGICAL :: found, captain, minion
487 : REAL(KIND=dp) :: t1, t2
488 24 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: waittime
489 : TYPE(cp_logger_type), POINTER :: logger
490 : TYPE(cp_parser_type), POINTER :: my_parser
491 : TYPE(cp_unit_set_type) :: default_units
492 : TYPE(farming_env_type), POINTER :: farming_env
493 : TYPE(section_type), POINTER :: g_section
494 : TYPE(section_vals_type), POINTER :: g_data
495 : TYPE(mp_comm_type) :: minion_group, new_group
496 :
497 : ! the primus of all minions, talks to the captain on topics concerning all minions
498 24 : CALL timeset(routineN, handle)
499 24 : NULLIFY (my_parser, g_section, g_data)
500 :
501 24 : logger => cp_get_default_logger()
502 : output_unit = cp_print_key_unit_nr(logger, root_section, "FARMING%PROGRAM_RUN_INFO", &
503 24 : extension=".log")
504 :
505 24 : IF (output_unit > 0) WRITE (output_unit, FMT="(T2,A)") "FARMING| Hi, welcome on this farm!"
506 :
507 24 : ALLOCATE (farming_env)
508 24 : CALL init_farming_env(farming_env)
509 : ! remember where we started
510 24 : CALL m_getcwd(farming_env%cwd)
511 24 : CALL farming_parse_input(farming_env, root_section, para_env)
512 :
513 : ! the full mpi group is first split in a minion group and a captain group, the latter being at most 1 process
514 24 : minion = .TRUE.
515 24 : captain = .FALSE.
516 24 : IF (farming_env%captain_minion) THEN
517 4 : IF (output_unit > 0) WRITE (output_unit, FMT="(T2,A)") "FARMING| Using a Captain-Minion setup"
518 :
519 4 : ALLOCATE (captain_minion_partition(0:1))
520 12 : captain_minion_partition = [1, para_env%num_pe - 1]
521 12 : ALLOCATE (group_distribution(0:para_env%num_pe - 1))
522 :
523 : CALL minion_group%from_split(para_env, ngroups, group_distribution, &
524 4 : n_subgroups=2, group_partition=captain_minion_partition)
525 4 : DEALLOCATE (captain_minion_partition)
526 4 : DEALLOCATE (group_distribution)
527 4 : num_minions = minion_group%num_pe
528 4 : minion_rank = minion_group%mepos
529 :
530 4 : IF (para_env%mepos == 0) THEN
531 2 : minion = .FALSE.
532 2 : captain = .TRUE.
533 : ! on the captain node, num_minions corresponds to the size of the captain group
534 2 : CPASSERT(num_minions == 1)
535 2 : num_minions = para_env%num_pe - 1
536 2 : minion_rank = -1
537 : END IF
538 4 : CPASSERT(num_minions == para_env%num_pe - 1)
539 : ELSE
540 : ! all processes are minions
541 20 : IF (output_unit > 0) WRITE (output_unit, FMT="(T2,A)") "FARMING| Using a Minion-only setup"
542 20 : CALL minion_group%from_dup(para_env)
543 20 : num_minions = minion_group%num_pe
544 20 : minion_rank = minion_group%mepos
545 : END IF
546 24 : IF (output_unit > 0) WRITE (output_unit, FMT="(T2,A,I0)") "FARMING| Number of Minions ", num_minions
547 :
548 : ! keep track of which para_env rank is which minion/captain
549 72 : ALLOCATE (minion_distribution(0:para_env%num_pe - 1))
550 72 : minion_distribution = 0
551 24 : minion_distribution(para_env%mepos) = minion_rank
552 120 : CALL para_env%sum(minion_distribution)
553 : ! we do have a primus inter pares
554 24 : primus_minion = 0
555 48 : DO i = 1, para_env%num_pe - 1
556 48 : IF (minion_distribution(i) == 0) primus_minion = i
557 : END DO
558 :
559 : ! split the current communicator for the minions
560 : ! in a new_group, new_size and new_rank according to the number of groups required according to the input
561 72 : ALLOCATE (group_distribution(0:num_minions - 1))
562 68 : group_distribution = -1
563 24 : IF (minion) THEN
564 22 : IF (farming_env%group_size_wish_set) THEN
565 4 : farming_env%group_size_wish = MIN(farming_env%group_size_wish, para_env%num_pe)
566 : CALL new_group%from_split(minion_group, ngroups, group_distribution, &
567 4 : subgroup_min_size=farming_env%group_size_wish, stride=farming_env%stride)
568 18 : ELSE IF (farming_env%ngroup_wish_set) THEN
569 18 : IF (ASSOCIATED(farming_env%group_partition)) THEN
570 : CALL new_group%from_split(minion_group, ngroups, group_distribution, &
571 : n_subgroups=farming_env%ngroup_wish, &
572 0 : group_partition=farming_env%group_partition, stride=farming_env%stride)
573 : ELSE
574 : CALL new_group%from_split(minion_group, ngroups, group_distribution, &
575 18 : n_subgroups=farming_env%ngroup_wish, stride=farming_env%stride)
576 : END IF
577 : ELSE
578 0 : CPABORT("must set either group_size_wish or ngroup_wish")
579 : END IF
580 22 : new_rank = new_group%mepos
581 : END IF
582 :
583 : ! transfer the info about the minion group distribution to the captain
584 24 : IF (farming_env%captain_minion) THEN
585 4 : IF (para_env%mepos == primus_minion) THEN
586 2 : tag = 1
587 4 : CALL para_env%send(group_distribution, 0, tag)
588 2 : tag = 2
589 2 : CALL para_env%send(ngroups, 0, tag)
590 : END IF
591 4 : IF (para_env%mepos == 0) THEN
592 2 : tag = 1
593 6 : CALL para_env%recv(group_distribution, primus_minion, tag)
594 2 : tag = 2
595 2 : CALL para_env%recv(ngroups, primus_minion, tag)
596 : END IF
597 : END IF
598 :
599 : ! write info on group distribution
600 24 : IF (output_unit > 0) THEN
601 12 : WRITE (output_unit, FMT="(T2,A,T71,I10)") "FARMING| Number of created MPI (Minion) groups:", ngroups
602 12 : WRITE (output_unit, FMT="(T2,A)", ADVANCE="NO") "FARMING| MPI (Minion) process to group correspondence:"
603 34 : DO i = 0, num_minions - 1
604 22 : IF (MODULO(i, 4) == 0) WRITE (output_unit, *)
605 : WRITE (output_unit, FMT='(A3,I6,A3,I6,A1)', ADVANCE="NO") &
606 34 : " (", i, " : ", group_distribution(i), ")"
607 : END DO
608 12 : WRITE (output_unit, *)
609 12 : CALL m_flush(output_unit)
610 : END IF
611 :
612 : ! protect about too many jobs being run in single go. Not more jobs are allowed than the number in the input file
613 : ! and determine the future restart point
614 24 : IF (farming_env%cycle) THEN
615 2 : n_jobs_to_run = farming_env%max_steps*ngroups
616 2 : i_job_to_restart = MODULO(farming_env%restart_n + n_jobs_to_run - 1, farming_env%njobs) + 1
617 : ELSE
618 22 : n_jobs_to_run = MIN(farming_env%njobs, farming_env%max_steps*ngroups)
619 22 : n_jobs_to_run = MIN(n_jobs_to_run, farming_env%njobs - farming_env%restart_n + 1)
620 22 : i_job_to_restart = n_jobs_to_run + farming_env%restart_n
621 : END IF
622 :
623 : ! and write the restart now, that's the point where the next job starts, even if this one is running
624 : iunit = cp_print_key_unit_nr(logger, root_section, "FARMING%RESTART", &
625 24 : extension=".restart")
626 24 : IF (iunit > 0) THEN
627 12 : WRITE (iunit, *) i_job_to_restart
628 : END IF
629 24 : CALL cp_print_key_finished_output(iunit, logger, root_section, "FARMING%RESTART")
630 :
631 : ! this is the job range to be executed.
632 24 : ijob_start = farming_env%restart_n
633 24 : ijob_end = ijob_start + n_jobs_to_run - 1
634 24 : IF (output_unit > 0 .AND. ijob_end - ijob_start < 0) THEN
635 0 : WRITE (output_unit, FMT="(T2,A)") "FARMING| --- WARNING --- NO JOBS NEED EXECUTION ? "
636 0 : WRITE (output_unit, FMT="(T2,A)") "FARMING| is the cycle keyword required ?"
637 0 : WRITE (output_unit, FMT="(T2,A)") "FARMING| or is a stray RESTART file present ?"
638 0 : WRITE (output_unit, FMT="(T2,A)") "FARMING| or is the group_size requested smaller than the number of CPUs?"
639 : END IF
640 :
641 : ! actual executions of the jobs in two different modes
642 24 : IF (farming_env%captain_minion) THEN
643 4 : IF (minion) THEN
644 : ! keep on doing work until captain has decided otherwise
645 2 : todo = do_wait
646 : DO
647 20 : IF (new_rank == 0) THEN
648 : ! the head minion tells the captain he's done or ready to start
649 : ! the message tells what has been done lately
650 20 : tag = 1
651 20 : dest = 0
652 20 : CALL para_env%send(todo, dest, tag)
653 :
654 : ! gets the new todo item
655 20 : tag = 2
656 20 : source = 0
657 20 : CALL para_env%recv(todo, source, tag)
658 :
659 : ! and informs his peer minions
660 20 : CALL new_group%bcast(todo, 0)
661 : ELSE
662 0 : CALL new_group%bcast(todo, 0)
663 : END IF
664 :
665 : ! if the todo is do_nothing we are flagged to quit. Otherwise it is the job number
666 0 : SELECT CASE (todo)
667 : CASE (do_wait, do_deadlock)
668 : ! go for a next round, but we first wait a bit
669 0 : t1 = m_walltime()
670 : DO
671 0 : t2 = m_walltime()
672 0 : IF (t2 - t1 > farming_env%wait_time) EXIT
673 : END DO
674 : CASE (do_nothing)
675 18 : EXIT
676 : CASE (1:)
677 20 : CALL execute_job(todo)
678 : END SELECT
679 : END DO
680 : ELSE ! captain
681 6 : ALLOCATE (minion_status(0:ngroups - 1))
682 4 : minion_status = minion_status_wait
683 2 : ijob_current = ijob_start - 1
684 :
685 20 : DO
686 24 : IF (ALL(minion_status == minion_status_done)) EXIT
687 :
688 : ! who's the next minion waiting for work
689 20 : tag = 1
690 20 : source = mp_any_source
691 20 : CALL para_env%recv(todo, source, tag) ! updates source
692 20 : IF (todo > 0) THEN
693 18 : farming_env%Job(todo)%status = job_finished
694 18 : IF (output_unit > 0) THEN
695 18 : WRITE (output_unit, FMT=*) "Job finished: ", todo
696 18 : CALL m_flush(output_unit)
697 : END IF
698 : END IF
699 :
700 : ! get the next job in line, this could be do_nothing, if we're finished
701 20 : CALL get_next_job(farming_env, ijob_start, ijob_end, ijob_current, todo)
702 20 : dest = source
703 20 : tag = 2
704 20 : CALL para_env%send(todo, dest, tag)
705 :
706 22 : IF (todo > 0) THEN
707 18 : farming_env%Job(todo)%status = job_running
708 18 : IF (output_unit > 0) THEN
709 18 : WRITE (output_unit, FMT=*) "Job: ", todo, " Dir: ", TRIM(farming_env%Job(todo)%cwd), &
710 36 : " assigned to group ", group_distribution(minion_distribution(dest))
711 18 : CALL m_flush(output_unit)
712 : END IF
713 : ELSE
714 2 : IF (todo == do_nothing) THEN
715 2 : minion_status(group_distribution(minion_distribution(dest))) = minion_status_done
716 2 : IF (output_unit > 0) THEN
717 2 : WRITE (output_unit, FMT=*) "group done: ", group_distribution(minion_distribution(dest))
718 2 : CALL m_flush(output_unit)
719 : END IF
720 : END IF
721 2 : IF (todo == do_deadlock) THEN
722 0 : IF (output_unit > 0) THEN
723 0 : WRITE (output_unit, FMT=*) ""
724 0 : WRITE (output_unit, FMT=*) "FARMING JOB DEADLOCKED ... CIRCULAR DEPENDENCIES"
725 0 : WRITE (output_unit, FMT=*) ""
726 0 : CALL m_flush(output_unit)
727 : END IF
728 0 : CPASSERT(todo /= do_deadlock)
729 : END IF
730 : END IF
731 :
732 : END DO
733 :
734 2 : DEALLOCATE (minion_status)
735 :
736 : END IF
737 : ELSE
738 : ! this is the non-captain-minion mode way of executing the jobs
739 : ! the i-th job in the input is always executed by the MODULO(i-1,ngroups)-th group
740 : ! (needed for cyclic runs, we don't want two groups working on the same job)
741 20 : IF (output_unit > 0) THEN
742 10 : IF (ijob_end - ijob_start >= 0) THEN
743 10 : WRITE (output_unit, FMT="(T2,A)") "FARMING| List of jobs : "
744 81 : DO ijob = ijob_start, ijob_end
745 71 : i = MODULO(ijob - 1, farming_env%njobs) + 1
746 71 : WRITE (output_unit, FMT=*) "Job: ", i, " Dir: ", TRIM(farming_env%Job(i)%cwd), " Input: ", &
747 152 : TRIM(farming_env%Job(i)%input), " MPI group:", MODULO(i - 1, ngroups)
748 : END DO
749 : END IF
750 10 : CALL m_flush(output_unit)
751 : END IF
752 :
753 162 : DO ijob = ijob_start, ijob_end
754 142 : i = MODULO(ijob - 1, farming_env%njobs) + 1
755 : ! this farms out the jobs
756 162 : IF (MODULO(i - 1, ngroups) == group_distribution(minion_rank)) THEN
757 104 : IF (output_unit > 0) THEN
758 54 : WRITE (output_unit, FMT="(T2,A,I5.5,A)", ADVANCE="NO") " Running Job ", i, &
759 108 : " in "//TRIM(farming_env%Job(i)%cwd)//"."
760 54 : CALL m_flush(output_unit)
761 : END IF
762 104 : CALL execute_job(i)
763 104 : IF (output_unit > 0) THEN
764 54 : WRITE (output_unit, FMT="(A)") " Done, output in "//TRIM(output_file)
765 54 : CALL m_flush(output_unit)
766 : END IF
767 : END IF
768 : END DO
769 : END IF
770 :
771 : ! keep information about how long each process has to wait
772 : ! i.e. the load imbalance
773 24 : t1 = m_walltime()
774 24 : CALL para_env%sync()
775 24 : t2 = m_walltime()
776 72 : ALLOCATE (waittime(0:para_env%num_pe - 1))
777 24 : waittime = 0.0_dp
778 24 : waittime(para_env%mepos) = t2 - t1
779 24 : CALL para_env%sum(waittime)
780 24 : IF (output_unit > 0) THEN
781 12 : WRITE (output_unit, '(T2,A)') "Process idle times [s] at the end of the run"
782 36 : DO i = 0, para_env%num_pe - 1
783 : WRITE (output_unit, FMT='(A2,I6,A3,F8.3,A1)', ADVANCE="NO") &
784 24 : " (", i, " : ", waittime(i), ")"
785 36 : IF (MOD(i + 1, 4) == 0) WRITE (output_unit, '(A)') ""
786 : END DO
787 12 : CALL m_flush(output_unit)
788 : END IF
789 24 : DEALLOCATE (waittime)
790 :
791 : ! give back the communicators of the split groups
792 24 : IF (minion) CALL new_group%free()
793 24 : CALL minion_group%free()
794 :
795 : ! and message passing deallocate structures
796 24 : DEALLOCATE (group_distribution)
797 24 : DEALLOCATE (minion_distribution)
798 :
799 : ! clean the farming env
800 24 : CALL deallocate_farming_env(farming_env)
801 :
802 : CALL cp_print_key_finished_output(output_unit, logger, root_section, &
803 24 : "FARMING%PROGRAM_RUN_INFO")
804 :
805 312 : CALL timestop(handle)
806 :
807 : CONTAINS
808 : ! **************************************************************************************************
809 : !> \brief ...
810 : !> \param i ...
811 : ! **************************************************************************************************
812 122 : RECURSIVE SUBROUTINE execute_job(i)
813 : INTEGER :: i
814 :
815 : ! change to the new working directory
816 :
817 122 : CALL m_chdir(TRIM(farming_env%Job(i)%cwd), ierr)
818 122 : IF (ierr /= 0) THEN
819 0 : CPABORT("Failed to change dir to: "//TRIM(farming_env%Job(i)%cwd))
820 : END IF
821 :
822 : ! generate a fresh call to cp2k_run
823 122 : IF (new_rank == 0) THEN
824 :
825 89 : IF (farming_env%Job(i)%output == "") THEN
826 : ! generate the output file
827 85 : WRITE (output_file, '(A12,I5.5)') "FARMING_OUT_", i
828 255 : ALLOCATE (my_parser)
829 85 : CALL parser_create(my_parser, file_name=TRIM(farming_env%Job(i)%input))
830 85 : label = "&GLOBAL"
831 85 : CALL parser_search_string(my_parser, label, ignore_case=.TRUE., found=found)
832 170 : IF (found) THEN
833 85 : CALL create_global_section(g_section)
834 85 : CALL section_vals_create(g_data, g_section)
835 : CALL cp_unit_set_create(default_units, "OUTPUT")
836 85 : CALL section_vals_parse(g_data, my_parser, default_units)
837 85 : CALL cp_unit_set_release(default_units)
838 : CALL section_vals_val_get(g_data, "PROJECT", &
839 85 : c_val=str)
840 85 : IF (str /= "") output_file = TRIM(str)//".out"
841 : CALL section_vals_val_get(g_data, "OUTPUT_FILE_NAME", &
842 85 : c_val=str)
843 85 : IF (str /= "") output_file = str
844 85 : CALL section_vals_release(g_data)
845 85 : CALL section_release(g_section)
846 : END IF
847 85 : CALL parser_release(my_parser)
848 85 : DEALLOCATE (my_parser)
849 : ELSE
850 4 : output_file = farming_env%Job(i)%output
851 : END IF
852 :
853 : CALL open_file(file_name=TRIM(output_file), &
854 : file_action="WRITE", &
855 : file_status="UNKNOWN", &
856 : file_position="APPEND", &
857 89 : unit_number=new_output_unit)
858 : ELSE
859 : ! this unit should be negative, otherwise all processors that get a default unit
860 : ! start writing output (to the same file, adding to confusion).
861 : ! error handling should be careful, asking for a local output unit if required
862 33 : new_output_unit = -1
863 : END IF
864 :
865 122 : CALL cp2k_run(input_declaration, TRIM(farming_env%Job(i)%input), new_output_unit, new_group, initial_variables)
866 :
867 122 : IF (new_rank == 0) CALL close_file(unit_number=new_output_unit)
868 :
869 : ! change to the original working directory
870 122 : CALL m_chdir(TRIM(farming_env%cwd), ierr)
871 122 : CPASSERT(ierr == 0)
872 :
873 122 : END SUBROUTINE execute_job
874 : END SUBROUTINE farming_run
875 :
876 : ! **************************************************************************************************
877 : !> \brief ...
878 : ! **************************************************************************************************
879 0 : SUBROUTINE write_xml_file()
880 :
881 : INTEGER :: i, unit_number
882 : TYPE(section_type), POINTER :: root_section
883 :
884 0 : NULLIFY (root_section)
885 0 : CALL create_cp2k_root_section(root_section)
886 0 : CALL keyword_release(root_section%keywords(0)%keyword)
887 : CALL open_file(unit_number=unit_number, &
888 : file_name="cp2k_input.xml", &
889 : file_action="WRITE", &
890 0 : file_status="REPLACE")
891 :
892 0 : WRITE (UNIT=unit_number, FMT="(A)") '<?xml version="1.0" encoding="utf-8"?>'
893 :
894 : !MK CP2K input structure
895 : WRITE (UNIT=unit_number, FMT="(A)") &
896 0 : "<CP2K_INPUT>", &
897 0 : " <CP2K_VERSION>"//TRIM(cp2k_version)//"</CP2K_VERSION>", &
898 0 : " <CP2K_YEAR>"//TRIM(cp2k_year)//"</CP2K_YEAR>", &
899 0 : " <COMPILE_DATE>"//TRIM(compile_date)//"</COMPILE_DATE>", &
900 0 : " <COMPILE_REVISION>"//TRIM(compile_revision)//"</COMPILE_REVISION>"
901 :
902 0 : CALL export_references_as_xml(unit_number)
903 0 : CALL export_units_as_xml(unit_number)
904 :
905 0 : DO i = 1, root_section%n_subsections
906 0 : CALL write_section_xml(root_section%subsections(i)%section, 1, unit_number)
907 : END DO
908 :
909 0 : WRITE (UNIT=unit_number, FMT="(A)") "</CP2K_INPUT>"
910 0 : CALL close_file(unit_number=unit_number)
911 0 : CALL section_release(root_section)
912 :
913 0 : END SUBROUTINE write_xml_file
914 :
915 : ! **************************************************************************************************
916 : !> \brief runs the given input
917 : !> \param input_declaration ...
918 : !> \param input_file_path the path of the input file
919 : !> \param output_file_path path of the output file (to which it is appended)
920 : !> if it is "__STD_OUT__" the default_output_unit is used
921 : !> \param initial_variables key-value list of initial preprocessor variables
922 : !> \param mpi_comm the mpi communicator to be used for this environment
923 : !> it will not be freed
924 : !> \author fawzi
925 : !> \note
926 : !> moved here because of circular dependencies
927 : ! **************************************************************************************************
928 10620 : SUBROUTINE run_input(input_declaration, input_file_path, output_file_path, initial_variables, mpi_comm)
929 : TYPE(section_type), POINTER :: input_declaration
930 : CHARACTER(len=*), INTENT(in) :: input_file_path, output_file_path
931 : CHARACTER(len=default_path_length), &
932 : DIMENSION(:, :), INTENT(IN) :: initial_variables
933 : TYPE(mp_comm_type), INTENT(in), OPTIONAL :: mpi_comm
934 :
935 : INTEGER :: unit_nr
936 : TYPE(mp_para_env_type), POINTER :: para_env
937 :
938 10620 : IF (PRESENT(mpi_comm)) THEN
939 0 : ALLOCATE (para_env)
940 0 : para_env = mpi_comm
941 : ELSE
942 10620 : para_env => f77_default_para_env
943 10620 : CALL para_env%retain()
944 : END IF
945 10620 : IF (para_env%is_source()) THEN
946 5310 : IF (output_file_path == "__STD_OUT__") THEN
947 5310 : unit_nr = default_output_unit
948 : ELSE
949 0 : INQUIRE (FILE=output_file_path, NUMBER=unit_nr)
950 : END IF
951 : ELSE
952 5310 : unit_nr = -1
953 : END IF
954 10620 : CALL cp2k_run(input_declaration, input_file_path, unit_nr, para_env, initial_variables)
955 10620 : CALL mp_para_env_release(para_env)
956 10620 : END SUBROUTINE run_input
957 :
958 : END MODULE cp2k_runs
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