(git:d3d49ac)
Loading...
Searching...
No Matches
tmc_setup.F
Go to the documentation of this file.
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!> \brief Tree Monte Carlo entry point, set up, CPU redistribution and
10!> input reading
11!> \par History
12!> 11.2012 created [Mandes Schoenherr]
13!> \author Mandes
14! **************************************************************************************************
15
16MODULE tmc_setup
17 USE bibliography, ONLY: cite_reference,&
18 schonherr2014
19 USE cp_files, ONLY: close_file,&
20 open_file
21 USE cp_log_handling, ONLY: &
22 cp_add_default_logger, cp_get_default_logger, cp_logger_create, &
23 cp_logger_get_default_io_unit, cp_logger_release, cp_logger_set, cp_logger_type, &
24 cp_rm_default_logger, cp_to_string
25 USE environment, ONLY: cp2k_get_walltime
26 USE f77_interface, ONLY: create_force_env,&
27 destroy_force_env
28 USE global_types, ONLY: global_environment_type
29 USE header, ONLY: tmc_ana_header,&
30 tmc_header
31 USE input_section_types, ONLY: section_type,&
32 section_vals_get,&
33 section_vals_get_subs_vals,&
34 section_vals_type,&
35 section_vals_val_get
36 USE kinds, ONLY: default_path_length,&
37 default_string_length,&
38 dp
39 USE machine, ONLY: default_output_unit,&
40 m_flush
41 USE message_passing, ONLY: mp_para_env_type
42 USE parallel_rng_types, ONLY: uniform,&
43 rng_stream_type
44 USE physcon, ONLY: au2a => angstrom,&
45 au2bar => bar
46 USE tmc_analysis, ONLY: analysis_init,&
47 analysis_restart_print,&
48 analysis_restart_read,&
49 analyze_file_configurations,&
50 finalize_tmc_analysis,&
51 tmc_read_ana_input
52 USE tmc_analysis_types, ONLY: tmc_ana_env_release,&
53 tmc_ana_list_type
54 USE tmc_file_io, ONLY: expand_file_name_int
55 USE tmc_master, ONLY: do_tmc_master
56 USE tmc_move_handle, ONLY: finalize_mv_types,&
57 print_move_types,&
58 read_init_move_types
59 USE tmc_stati, ONLY: &
60 task_type_mc, task_type_ideal_gas, tmc_nmc_worker_out_file_name, tmc_ana_out_file_name, &
61 tmc_default_restart_in_file_name, tmc_default_restart_out_file_name, &
62 tmc_default_unspecified_name, tmc_energy_worker_out_file_name, tmc_master_out_file_name
63 USE tmc_tree_build, ONLY: allocate_new_sub_tree_node,&
64 deallocate_sub_tree_node
65 USE tmc_tree_types, ONLY: tree_type
66 USE tmc_types, ONLY: tmc_comp_set_type,&
67 tmc_env_create,&
68 tmc_env_release,&
69 tmc_env_type,&
70 tmc_master_env_create,&
71 tmc_master_env_release,&
72 tmc_worker_env_create,&
73 tmc_worker_env_release
74 USE tmc_worker, ONLY: do_tmc_worker,&
75 get_atom_kinds_and_cell,&
76 get_initial_conf
77#include "../base/base_uses.f90"
78
79 IMPLICIT NONE
80
81 PRIVATE
82
83 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'tmc_setup'
84
85 PUBLIC :: do_tmc, do_analyze_files
86
87CONTAINS
88
89! **************************************************************************************************
90!> \brief tmc_entry point
91!> \param input_declaration ...
92!> \param root_section ...
93!> \param para_env ...
94!> \param globenv the global environment for the simulation
95!> \author Mandes 11.2012
96! **************************************************************************************************
97 SUBROUTINE do_tmc(input_declaration, root_section, para_env, globenv)
98 TYPE(section_type), POINTER :: input_declaration
99 TYPE(section_vals_type), POINTER :: root_section
100 TYPE(mp_para_env_type), POINTER :: para_env
101 TYPE(global_environment_type), POINTER :: globenv
102
103 CHARACTER(LEN=*), PARAMETER :: routinen = 'do_tmc'
104
105 INTEGER :: bcast_output_unit, handle, i, ierr, &
106 output_unit
107 LOGICAL :: init_rng, success
108 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: init_rng_seed
109 TYPE(cp_logger_type), POINTER :: logger, logger_sub
110 TYPE(section_vals_type), POINTER :: tmc_ana_section
111 TYPE(tmc_ana_list_type), DIMENSION(:), POINTER :: tmc_ana_env_list
112 TYPE(tmc_env_type), POINTER :: tmc_env
113
114! start the timing
115
116 CALL timeset(routinen, handle)
117
118 CALL cite_reference(schonherr2014)
119
120 NULLIFY (logger, logger_sub, tmc_env, tmc_ana_env_list)
121 logger => cp_get_default_logger()
122 output_unit = cp_logger_get_default_io_unit(logger)
123
124 ! write header, on the 'rank 0' of the global communicator
125 IF (output_unit > 0) THEN
126 CALL tmc_header(output_unit)
127 CALL m_flush(output_unit)
128 END IF
129 ! ugly, we need to know the output unit on source, everywhere, in particular
130 ! the tmc master
131 IF (output_unit /= default_output_unit .AND. output_unit > 0) THEN
132 WRITE (unit=output_unit, fmt="(/,T2,A)") repeat("-", 79)
133 WRITE (unit=output_unit, fmt="(/,T2,A)") "The TMC output files are:"
134 WRITE (unit=output_unit, fmt="(/,T2,A)") &
135 trim(tmc_master_out_file_name)//" the TMC master"
136 WRITE (unit=output_unit, fmt="(/,T2,A)") &
137 trim(tmc_energy_worker_out_file_name)//" the worker outputs (energy calculations etc.)"
138 WRITE (unit=output_unit, fmt="(/,T2,A)") &
139 trim(tmc_ana_out_file_name)//" the analysis output"
140 WRITE (unit=output_unit, fmt="(/,T2,A)") repeat("-", 79)
141 END IF
142 bcast_output_unit = output_unit
143 CALL para_env%bcast(bcast_output_unit)
144
145 ! create tmc_env
146 CALL tmc_env_create(tmc_env)
147 CALL tmc_preread_input(root_section, tmc_env)
148 CALL tmc_redistributing_cores(tmc_env%tmc_comp_set, para_env, &
149 ana_on_the_fly=tmc_env%tmc_comp_set%ana_on_the_fly, &
150 success=success)
151
152 IF (success) THEN
153 ! initialize master and worker environment
154 IF (tmc_env%tmc_comp_set%group_nr == 0) THEN
155 CALL tmc_master_env_create(tmc_env) ! create master env
156 ELSE IF (tmc_env%tmc_comp_set%group_nr /= 0) THEN
157 CALL tmc_worker_env_create(tmc_env) ! create worker env
158 END IF
159
160 CALL tmc_read_input(root_section, tmc_env)
161 !CALL init_move_types(tmc_params=tmc_env%params)
162
163 ! init random number generator: use determistic random numbers
164 init_rng = .true.
165 IF (tmc_env%tmc_comp_set%group_nr == 0) THEN
166 IF (tmc_env%m_env%rnd_init > 0) THEN
167 init_rng = .false.
168 ALLOCATE (init_rng_seed(3, 2))
169 init_rng_seed(:, :) = &
170 reshape([tmc_env%m_env%rnd_init*42.0_dp, &
171 tmc_env%m_env%rnd_init*54.0_dp, &
172 tmc_env%m_env%rnd_init*63.0_dp, &
173 tmc_env%m_env%rnd_init*98.0_dp, &
174 tmc_env%m_env%rnd_init*10.0_dp, &
175 tmc_env%m_env%rnd_init*2.0_dp], &
176 [3, 2])
177 tmc_env%rng_stream = rng_stream_type( &
178 name="TMC_deterministic_rng_stream", &
179 seed=init_rng_seed(:, :), &
180 distribution_type=uniform)
181 DEALLOCATE (init_rng_seed)
182 END IF
183 END IF
184 IF (init_rng) THEN
185 tmc_env%rng_stream = rng_stream_type( &
186 name="TMC_rng_stream", &
187 distribution_type=uniform)
188 END IF
189
190 ! start running master and worker routines
191 ! the master
192 IF (tmc_env%tmc_comp_set%group_nr == 0) THEN
193 !TODO get the correct usage of creating and handling the logger...
194 CALL cp_logger_create(logger_sub, para_env=tmc_env%tmc_comp_set%para_env_m_only, &
195 default_global_unit_nr=default_output_unit, close_global_unit_on_dealloc=.false.)
196 CALL cp_logger_set(logger_sub, local_filename="tmc_main")
197 CALL cp_add_default_logger(logger_sub)
198
199 ! if we're doing output to the screen, keep it there, else this master
200 ! opens a file (not that two different ranks are writing to the
201 ! default_output_unit, we leave it up to mpirun or so to merge stuff
202 IF (bcast_output_unit == default_output_unit) THEN
203 tmc_env%m_env%io_unit = default_output_unit
204 ELSE
205 CALL open_file(file_name=tmc_master_out_file_name, file_status="UNKNOWN", &
206 file_action="WRITE", file_position="APPEND", &
207 unit_number=tmc_env%m_env%io_unit)
208 CALL tmc_header(tmc_env%m_env%io_unit)
209 END IF
210 ! print the intresting parameters and starting values
211 CALL tmc_print_params(tmc_env)
212 CALL print_move_types(init=.true., file_io=tmc_env%m_env%io_unit, &
213 tmc_params=tmc_env%params)
214 CALL do_tmc_master(tmc_env=tmc_env, globenv=globenv) ! start the master routine
215
216 IF (bcast_output_unit /= tmc_env%m_env%io_unit) THEN
217 CALL close_file(unit_number=tmc_env%m_env%io_unit)
218 END IF
219
220 CALL cp_rm_default_logger()
221 CALL cp_logger_release(logger_sub)
222
223 ! the worker groups
224 ELSE IF (tmc_env%tmc_comp_set%group_nr > 0) THEN
225 NULLIFY (logger_sub)
226 ! create separate logger and error handler for each worker
227 CALL cp_logger_create(logger_sub, para_env=tmc_env%tmc_comp_set%para_env_sub_group, &
228 default_global_unit_nr=default_output_unit, close_global_unit_on_dealloc=.false.)
229 CALL cp_logger_set(logger_sub, local_filename="tmc_localLog")
230 CALL cp_add_default_logger(logger_sub)
231 tmc_env%w_env%io_unit = default_output_unit
232
233 ! energy worker
234 IF (tmc_env%tmc_comp_set%group_nr <= tmc_env%tmc_comp_set%group_ener_nr) THEN
235 CALL create_force_env(new_env_id=tmc_env%w_env%env_id_ener, &
236 input_declaration=input_declaration, &
237 input_path=tmc_env%params%energy_inp_file, &
238 mpi_comm=tmc_env%tmc_comp_set%para_env_sub_group, &
239 output_path=trim(expand_file_name_int(file_name=tmc_energy_worker_out_file_name, &
240 ivalue=tmc_env%tmc_comp_set%group_nr)), &
241 ierr=ierr)
242 IF (ierr /= 0) THEN
243 cpabort("creating force env result in error "//cp_to_string(ierr))
244 END IF
245 END IF
246 ! worker for configurational change
247 IF (tmc_env%params%NMC_inp_file /= "" .AND. &
248 (tmc_env%tmc_comp_set%group_cc_nr == 0 .OR. &
249 tmc_env%tmc_comp_set%group_nr > tmc_env%tmc_comp_set%group_ener_nr)) THEN
250 CALL create_force_env(new_env_id=tmc_env%w_env%env_id_approx, &
251 input_declaration=input_declaration, &
252 input_path=tmc_env%params%NMC_inp_file, &
253 mpi_comm=tmc_env%tmc_comp_set%para_env_sub_group, &
254 output_path=trim(expand_file_name_int(file_name=tmc_nmc_worker_out_file_name, &
255 ivalue=tmc_env%tmc_comp_set%group_nr)), &
256 ierr=ierr)
257 IF (ierr /= 0) THEN
258 cpabort("creating approx force env result in error "//cp_to_string(ierr))
259 END IF
260 END IF
261 CALL do_tmc_worker(tmc_env=tmc_env) ! start the worker routine
262
263 IF (tmc_env%w_env%env_id_ener > 0) THEN
264 CALL destroy_force_env(tmc_env%w_env%env_id_ener, ierr)
265 END IF
266 IF (tmc_env%w_env%env_id_approx > 0) THEN
267 CALL destroy_force_env(tmc_env%w_env%env_id_approx, ierr)
268 END IF
269
270 CALL cp_rm_default_logger()
271 CALL cp_logger_release(logger_sub)
272
273 ! the analysis group
274 ELSE IF (ASSOCIATED(tmc_env%tmc_comp_set%para_env_m_ana)) THEN
275 ! unused worker groups can do analysis
276 NULLIFY (logger_sub)
277 ! create separate logger and error handler for each worker
278 CALL cp_logger_create(logger_sub, para_env=tmc_env%tmc_comp_set%para_env_m_ana, &
279 default_global_unit_nr=default_output_unit, close_global_unit_on_dealloc=.false.)
280 tmc_env%w_env%io_unit = default_output_unit
281 CALL cp_logger_set(logger_sub, local_filename="tmc_ana_localLog")
282 CALL cp_add_default_logger(logger_sub)
283 ! if we're doing output to the screen, keep it there, else this master
284 ! opens a file (not that two different ranks are writing to the
285 ! default_output_unit, we leave it up to mpirun or so to merge stuff
286 IF (bcast_output_unit == default_output_unit) THEN
287 output_unit = default_output_unit
288 ELSE
289 CALL open_file(file_name=tmc_ana_out_file_name, file_status="UNKNOWN", &
290 file_action="WRITE", file_position="APPEND", &
291 unit_number=output_unit)
292 CALL tmc_ana_header(output_unit)
293 END IF
294
295 ALLOCATE (tmc_ana_env_list(tmc_env%params%nr_temp))
296 tmc_ana_section => section_vals_get_subs_vals(root_section, "MOTION%TMC%TMC_ANALYSIS")
297 DO i = 1, tmc_env%params%nr_temp
298 CALL tmc_read_ana_input(tmc_ana_section, tmc_ana_env_list(i)%temp)
299 tmc_ana_env_list(i)%temp%io_unit = output_unit
300 END DO
301 CALL do_tmc_worker(tmc_env=tmc_env, ana_list=tmc_ana_env_list) ! start the worker routine for analysis
302 DO i = 1, tmc_env%params%nr_temp
303 IF (ASSOCIATED(tmc_ana_env_list(i)%temp%last_elem)) THEN
304 CALL deallocate_sub_tree_node(tree_elem=tmc_ana_env_list(i)%temp%last_elem)
305 END IF
306 CALL tmc_ana_env_release(tmc_ana_env_list(i)%temp)
307 END DO
308 DEALLOCATE (tmc_ana_env_list)
309 IF (bcast_output_unit /= output_unit) THEN
310 CALL close_file(unit_number=tmc_env%m_env%io_unit)
311 END IF
312 CALL cp_rm_default_logger()
313 CALL cp_logger_release(logger_sub)
314
315 END IF ! unused worker groups have nothing to do
316
317 ! delete the random numbers
318 DEALLOCATE (tmc_env%rng_stream)
319
320 ! deallocate the move types
321 CALL finalize_mv_types(tmc_env%params)
322
323 ! finalize master and worker environment
324 IF (tmc_env%tmc_comp_set%group_nr == 0) THEN
325 CALL tmc_master_env_release(tmc_env) ! release master env
326 ELSE IF (tmc_env%tmc_comp_set%group_nr /= 0) THEN
327 CALL tmc_worker_env_release(tmc_env) ! release worker env
328 END IF ! unused worker groups have nothing to do
329
330 ELSE
331 IF (tmc_env%params%print_test_output) THEN
332 WRITE (output_unit, *) "TMC|NOTenoughProcessorsX= -999"
333 WRITE (output_unit, *) "TMC|NOTcalculatedTotal energy: -999"
334 END IF
335 END IF
336 ! finalize / deallocate everything
337 CALL tmc_env_release(tmc_env)
338
339 ! end the timing
340 CALL timestop(handle)
341
342 END SUBROUTINE do_tmc
343
344! **************************************************************************************************
345!> \brief analyze TMC trajectory files
346!> \param input_declaration ...
347!> \param root_section ...
348!> \param para_env ...
349!> \param
350!> \author Mandes 03.2013
351! **************************************************************************************************
352 SUBROUTINE do_analyze_files(input_declaration, root_section, para_env)
353 TYPE(section_type), POINTER :: input_declaration
354 TYPE(section_vals_type), POINTER :: root_section
355 TYPE(mp_para_env_type), POINTER :: para_env
356
357 CHARACTER(LEN=*), PARAMETER :: routinen = 'do_analyze_files'
358
359 INTEGER :: dir_ind, handle, nr_dim, output_unit, &
360 temp
361 TYPE(cp_logger_type), POINTER :: logger
362 TYPE(tmc_ana_list_type), DIMENSION(:), POINTER :: ana_list
363 TYPE(tmc_env_type), POINTER :: tmc_env
364 TYPE(tree_type), POINTER :: elem
365
366 NULLIFY (ana_list, tmc_env, elem, logger)
367
368 ! start the timing
369 CALL timeset(routinen, handle)
370
371 ! create a TMC environment (also to have a params environment)
372 CALL tmc_env_create(tmc_env)
373 ! -- spiltting communicator
374 ALLOCATE (tmc_env%tmc_comp_set%para_env_m_ana)
375 CALL tmc_env%tmc_comp_set%para_env_m_ana%from_split(para_env, para_env%mepos, 0)
376 IF (para_env%num_pe /= 1) THEN
377 cpwarn("just one out of "//cp_to_string(para_env%num_pe)//"cores is used ")
378 END IF
379 ! distribute work to availuble cores
380 IF (para_env%mepos == 0) THEN
381 !TODO get the correct usage of creating and handling the logger...
382 logger => cp_get_default_logger()
383 output_unit = cp_logger_get_default_io_unit(logger)
384 cpassert(output_unit > 0)
385 ! write the header
386 CALL tmc_ana_header(output_unit)
387
388 ! read the input and create the ana environments for each temp
389 CALL tmc_read_ana_files_input(input_declaration=input_declaration, &
390 input=root_section, ana_list=ana_list, &
391 elem=elem, tmc_env=tmc_env)
392 nr_dim = SIZE(elem%pos)
393 ! we need a new tree element with all neccessay arrays, (e.g. dipoles could not be allocated already)
394 CALL deallocate_sub_tree_node(tree_elem=elem)
395 cpassert(SIZE(ana_list) > 0)
396
397 ! print initial test output (for single core tests, where no data is produced)
398 IF (tmc_env%params%print_test_output) THEN
399 WRITE (output_unit, *) "TMC|ANAtestOutputInitX= -999"
400 END IF
401
402 ! do the analysis
403 DO temp = 1, SIZE(ana_list)
404 ! initialize the structures
405 ana_list(temp)%temp%io_unit = output_unit
406 CALL analysis_init(ana_env=ana_list(temp)%temp, nr_dim=nr_dim)
407 ! to allocate the dipole array in tree elements
408 IF (ana_list(temp)%temp%costum_dip_file_name /= &
409 tmc_default_unspecified_name) THEN
410 tmc_env%params%print_dipole = .true.
411 END IF
412
413 IF (.NOT. ASSOCIATED(elem)) THEN
414 CALL allocate_new_sub_tree_node(tmc_params=tmc_env%params, &
415 next_el=elem, nr_dim=nr_dim)
416 END IF
417 CALL analysis_restart_read(ana_env=ana_list(temp)%temp, &
418 elem=elem)
419 IF (.NOT. ASSOCIATED(elem) .AND. .NOT. ASSOCIATED(ana_list(temp)%temp%last_elem)) THEN
420 cpabort("uncorrect initialization of the initial configuration")
421 END IF
422 ! do for all directories
423 DO dir_ind = 1, SIZE(ana_list(temp)%temp%dirs)
424 WRITE (output_unit, fmt='(T2,A,"| ",A,T41,A40)') "TMC_ANA", &
425 "read directory", trim(ana_list(temp)%temp%dirs(dir_ind))
426 CALL analyze_file_configurations( &
427 start_id=ana_list(temp)%temp%from_elem, &
428 end_id=ana_list(temp)%temp%to_elem, &
429 dir_ind=dir_ind, &
430 ana_env=ana_list(temp)%temp, &
431 tmc_params=tmc_env%params)
432 ! remove the last saved element to start with a new file
433 ! there is no weight for this element
434 IF (dir_ind < SIZE(ana_list(temp)%temp%dirs) .AND. &
435 ASSOCIATED(ana_list(temp)%temp%last_elem)) THEN
436 CALL deallocate_sub_tree_node(tree_elem=ana_list(temp)%temp%last_elem)
437 END IF
438 IF (ASSOCIATED(ana_list(temp)%temp%last_elem)) THEN
439 ana_list(temp)%temp%conf_offset = ana_list(temp)%temp%conf_offset &
440 + ana_list(temp)%temp%last_elem%nr
441 END IF
442 END DO
443 CALL finalize_tmc_analysis(ana_env=ana_list(temp)%temp)
444 ! write analysis restart file
445 ! if there is something to write
446 ! shifts the last element to actual element
447 IF (ASSOCIATED(ana_list(temp)%temp%last_elem)) THEN
448 CALL analysis_restart_print(ana_env=ana_list(temp)%temp)
449 END IF
450 IF (ASSOCIATED(ana_list(temp)%temp%last_elem)) THEN
451 CALL deallocate_sub_tree_node(tree_elem=ana_list(temp)%temp%last_elem)
452 END IF
453 IF (ASSOCIATED(elem)) THEN
454 CALL deallocate_sub_tree_node(tree_elem=elem)
455 END IF
456
457 IF (ASSOCIATED(ana_list(temp)%temp%last_elem)) THEN
458 CALL deallocate_sub_tree_node(tree_elem=ana_list(temp)%temp%last_elem)
459 END IF
460
461 CALL tmc_ana_env_release(ana_list(temp)%temp)
462 END DO
463
464 DEALLOCATE (ana_list)
465 END IF
466 CALL tmc_env_release(tmc_env)
467
468 ! end the timing
469 CALL timestop(handle)
470 END SUBROUTINE do_analyze_files
471
472! **************************************************************************************************
473!> \brief creates a new para environment for tmc analysis for each temperature
474!> \param input_declaration ...
475!> \param input global environment
476!> \param ana_list ...
477!> \param elem ...
478!> \param tmc_env TMC analysis environment
479!> \author Mandes 03.2013
480! **************************************************************************************************
481 SUBROUTINE tmc_read_ana_files_input(input_declaration, input, ana_list, elem, tmc_env)
482 TYPE(section_type), POINTER :: input_declaration
483 TYPE(section_vals_type), POINTER :: input
484 TYPE(tmc_ana_list_type), DIMENSION(:), POINTER :: ana_list
485 TYPE(tree_type), POINTER :: elem
486 TYPE(tmc_env_type), POINTER :: tmc_env
487
488 CHARACTER(len=default_string_length), &
489 DIMENSION(:), POINTER :: directories
490 INTEGER :: env_id, ierr, nr_temp, t_act
491 LOGICAL :: flag
492 REAL(kind=dp) :: tmax, tmin
493 REAL(kind=dp), DIMENSION(:), POINTER :: inp_temp, temps
494 TYPE(section_vals_type), POINTER :: tmc_section
495
496 NULLIFY (tmc_section, inp_temp, temps)
497 cpassert(ASSOCIATED(input))
498 cpassert(.NOT. ASSOCIATED(ana_list))
499 cpassert(.NOT. ASSOCIATED(elem))
500 cpassert(ASSOCIATED(tmc_env))
501
502 ! first global TMC stuff
503 tmc_section => section_vals_get_subs_vals(input, "MOTION%TMC")
504 CALL section_vals_val_get(tmc_section, "PRINT_TEST_OUTPUT", l_val=tmc_env%params%print_test_output)
505 ! TMC analysis stuff
506 tmc_section => section_vals_get_subs_vals(input, "MOTION%TMC%TMC_ANALYSIS_FILES")
507 CALL section_vals_get(tmc_section, explicit=flag)
508 cpassert(flag)
509
510 CALL section_vals_val_get(tmc_section, "FORCE_ENV_FILE", &
511 c_val=tmc_env%params%energy_inp_file)
512
513 CALL section_vals_val_get(tmc_section, "NR_TEMPERATURE", i_val=nr_temp)
514
515 CALL section_vals_val_get(tmc_section, "TEMPERATURE", r_vals=inp_temp)
516 IF ((nr_temp > 1) .AND. (SIZE(inp_temp) /= 2)) THEN
517 cpabort("specify each temperature, skip keyword NR_TEMPERATURE")
518 END IF
519 IF (nr_temp == 1) THEN
520 nr_temp = SIZE(inp_temp)
521 ALLOCATE (temps(nr_temp))
522 temps(:) = inp_temp(:)
523 ELSE
524 tmin = inp_temp(1)
525 tmax = inp_temp(2)
526 ALLOCATE (temps(nr_temp))
527 temps(1) = tmin
528 DO t_act = 2, SIZE(temps)
529 temps(t_act) = temps(t_act - 1) + (tmax - tmin)/(SIZE(temps) - 1.0_dp)
530 END DO
531 IF (any(temps < 0.0_dp)) THEN
532 CALL cp_abort(__location__, "The temperatures are negative. Should be specified using "// &
533 "TEMPERATURE {T_min} {T_max} and NR_TEMPERATURE {#temperatures}")
534 END IF
535 END IF
536
537 ! get multiple directories
538 CALL section_vals_val_get(tmc_section, "DIRECTORIES", c_vals=directories)
539
540 ! get init configuration (for sizes)
541 CALL create_force_env(new_env_id=env_id, &
542 input_declaration=input_declaration, &
543 input_path=tmc_env%params%energy_inp_file, &
544 mpi_comm=tmc_env%tmc_comp_set%para_env_m_ana, &
545 output_path="tmc_ana.out", ierr=ierr)
546 CALL get_initial_conf(tmc_params=tmc_env%params, init_conf=elem, &
547 env_id=env_id)
548 CALL get_atom_kinds_and_cell(env_id=env_id, atoms=tmc_env%params%atoms, &
549 cell=tmc_env%params%cell)
550 CALL destroy_force_env(env_id, ierr)
551
552 ALLOCATE (ana_list(SIZE(temps)))
553 DO t_act = 1, SIZE(temps)
554 ana_list(t_act)%temp => null()
555 CALL tmc_read_ana_input(tmc_section, ana_list(t_act)%temp)
556 ana_list(t_act)%temp%temperature = temps(t_act)
557 ALLOCATE (ana_list(t_act)%temp%dirs(SIZE(directories)))
558 ana_list(t_act)%temp%dirs(:) = directories(:)
559 ana_list(t_act)%temp%cell => tmc_env%params%cell
560 ana_list(t_act)%temp%atoms => tmc_env%params%atoms
561 ana_list(t_act)%temp%print_test_output = tmc_env%params%print_test_output
562
563 CALL section_vals_val_get(tmc_section, "POSITION_FILE", &
564 c_val=ana_list(t_act)%temp%costum_pos_file_name)
565 CALL section_vals_val_get(tmc_section, "DIPOLE_FILE", &
566 c_val=ana_list(t_act)%temp%costum_dip_file_name)
567 CALL section_vals_val_get(tmc_section, "CELL_FILE", &
568 c_val=ana_list(t_act)%temp%costum_cell_file_name)
569 CALL section_vals_val_get(tmc_section, "START_ELEM", i_val=ana_list(t_act)%temp%from_elem)
570 CALL section_vals_val_get(tmc_section, "END_ELEM", i_val=ana_list(t_act)%temp%to_elem)
571 END DO
572 DEALLOCATE (temps)
573 END SUBROUTINE tmc_read_ana_files_input
574
575! **************************************************************************************************
576!> \brief read the variables for distributing cores
577!> \param input ...
578!> \param tmc_env structure for storing all the tmc parameters
579!> \author Mandes 11.2012
580! **************************************************************************************************
581 SUBROUTINE tmc_preread_input(input, tmc_env)
582 TYPE(section_vals_type), POINTER :: input
583 TYPE(tmc_env_type), POINTER :: tmc_env
584
585 CHARACTER(LEN=default_path_length) :: c_tmp
586 INTEGER :: itmp
587 LOGICAL :: explicit_key, flag
588 REAL(kind=dp) :: tmax, tmin
589 REAL(kind=dp), DIMENSION(:), POINTER :: inp_temp
590 TYPE(section_vals_type), POINTER :: tmc_section
591
592 NULLIFY (tmc_section, inp_temp)
593
594 cpassert(ASSOCIATED(input))
595
596 tmc_env%tmc_comp_set%ana_on_the_fly = 0
597 tmc_section => section_vals_get_subs_vals(input, "MOTION%TMC%TMC_ANALYSIS")
598 CALL section_vals_get(tmc_section, explicit=flag)
599 IF (flag) THEN
600 tmc_env%tmc_comp_set%ana_on_the_fly = 1
601 END IF
602
603 tmc_section => section_vals_get_subs_vals(input, "MOTION%TMC")
604 CALL section_vals_get(tmc_section, explicit=flag)
605 cpassert(flag)
606
607 CALL section_vals_val_get(tmc_section, "PRINT_TEST_OUTPUT", l_val=tmc_env%params%print_test_output)
608
609 cpassert(ASSOCIATED(tmc_env%tmc_comp_set))
610 ! read the parameters for the computational setup
611 CALL section_vals_val_get(tmc_section, "GROUP_ENERGY_SIZE", i_val=tmc_env%tmc_comp_set%group_ener_size)
612 CALL section_vals_val_get(tmc_section, "GROUP_ENERGY_NR", i_val=tmc_env%tmc_comp_set%group_ener_nr)
613 CALL section_vals_val_get(tmc_section, "GROUP_CC_SIZE", i_val=tmc_env%tmc_comp_set%group_cc_size)
614 CALL section_vals_val_get(tmc_section, "GROUP_ANALYSIS_NR", i_val=itmp)
615 IF (tmc_env%tmc_comp_set%ana_on_the_fly > 0) THEN
616 tmc_env%tmc_comp_set%ana_on_the_fly = itmp
617 END IF
618 IF (tmc_env%tmc_comp_set%ana_on_the_fly > 1) THEN
619 CALL cp_abort(__location__, &
620 "analysing on the fly is up to now not supported for multiple cores. "// &
621 "Restart file witing for this case and temperature "// &
622 "distribution has to be solved.!.")
623 END IF
624 CALL section_vals_val_get(tmc_section, "RESULT_LIST_IN_MEMORY", l_val=tmc_env%params%USE_REDUCED_TREE)
625 ! swap the variable, because of oposit meaning
626 tmc_env%params%USE_REDUCED_TREE = .NOT. tmc_env%params%USE_REDUCED_TREE
627 CALL section_vals_val_get(tmc_section, "NR_TEMPERATURE", i_val=tmc_env%params%nr_temp)
628
629 ! stuff everyone needs to know
630 CALL section_vals_val_get(tmc_section, "NMC_MOVES%NMC_FILE_NAME", c_val=tmc_env%params%NMC_inp_file)
631 IF (tmc_env%params%NMC_inp_file == tmc_default_unspecified_name) THEN
632 ! file name keyword without file name
633 cpabort("no or a valid NMC input file has to be specified ")
634 ELSE IF (tmc_env%params%NMC_inp_file == "") THEN
635 ! no keyword
636 IF (tmc_env%tmc_comp_set%group_cc_size > 0) THEN
637 CALL cp_warn(__location__, &
638 "The configurational groups are deactivated, "// &
639 "because no approximated energy input is specified.")
640 END IF
641 tmc_env%tmc_comp_set%group_cc_size = 0
642 ELSE
643 ! check file existence
644 INQUIRE (file=trim(tmc_env%params%NMC_inp_file), exist=flag, iostat=itmp)
645 IF (.NOT. flag .OR. itmp /= 0) THEN
646 cpabort("a valid NMC input file has to be specified")
647 END IF
648 END IF
649
650 CALL section_vals_val_get(tmc_section, "TEMPERATURE", r_vals=inp_temp)
651 IF (tmc_env%params%nr_temp > 1 .AND. SIZE(inp_temp) /= 2) THEN
652 cpabort("specify each temperature, skip keyword NR_TEMPERATURE")
653 END IF
654 IF (tmc_env%params%nr_temp == 1) THEN
655 tmc_env%params%nr_temp = SIZE(inp_temp)
656 ALLOCATE (tmc_env%params%Temp(tmc_env%params%nr_temp))
657 tmc_env%params%Temp(:) = inp_temp(:)
658 ELSE
659 tmin = inp_temp(1)
660 tmax = inp_temp(2)
661 ALLOCATE (tmc_env%params%Temp(tmc_env%params%nr_temp))
662 tmc_env%params%Temp(1) = tmin
663 DO itmp = 2, SIZE(tmc_env%params%Temp)
664 tmc_env%params%Temp(itmp) = tmc_env%params%Temp(itmp - 1) + (tmax - tmin)/(SIZE(tmc_env%params%Temp) - 1.0_dp)
665 END DO
666 IF (any(tmc_env%params%Temp < 0.0_dp)) THEN
667 CALL cp_abort(__location__, "The temperatures are negative. Should be specified using "// &
668 "TEMPERATURE {T_min} {T_max} and NR_TEMPERATURE {#temperatures}")
669 END IF
670 END IF
671
672 CALL section_vals_val_get(tmc_section, "TASK_TYPE", explicit=explicit_key)
673 IF (explicit_key) THEN
674 CALL section_vals_val_get(tmc_section, "TASK_TYPE", c_val=c_tmp)
675 SELECT CASE (trim(c_tmp))
676 CASE (trim(tmc_default_unspecified_name))
677 tmc_env%params%task_type = task_type_mc
678 CASE ("IDEAL_GAS")
679 tmc_env%params%task_type = task_type_ideal_gas
680 CASE DEFAULT
681 CALL cp_warn(__location__, &
682 'unknown TMC task type "'//trim(c_tmp)//'" specified. '// &
683 " Set to default.")
684 tmc_env%params%task_type = task_type_mc
685 END SELECT
686 END IF
687
688 END SUBROUTINE tmc_preread_input
689
690! **************************************************************************************************
691!> \brief read the tmc subsection from the input file
692!> \param input points to the tmc subsection in the input file
693!> \param tmc_env structure for storing all the tmc parameters
694!> \author Mandes 11.2012
695! **************************************************************************************************
696 SUBROUTINE tmc_read_input(input, tmc_env)
697 TYPE(section_vals_type), POINTER :: input
698 TYPE(tmc_env_type), POINTER :: tmc_env
699
700 INTEGER :: itmp
701 LOGICAL :: explicit, flag
702 REAL(kind=dp) :: r_tmp
703 REAL(kind=dp), DIMENSION(:), POINTER :: r_arr_tmp
704 TYPE(section_vals_type), POINTER :: tmc_section
705
706 NULLIFY (tmc_section)
707
708 cpassert(ASSOCIATED(input))
709
710 tmc_section => section_vals_get_subs_vals(input, "MOTION%TMC")
711 CALL section_vals_get(tmc_section, explicit=flag)
712 cpassert(flag)
713
714 ! only for the master
715 IF (tmc_env%tmc_comp_set%group_nr == 0) THEN
716 cpassert(ASSOCIATED(tmc_env%m_env))
717 ! the walltime input can be done as HH:MM:SS or just in seconds.
718 CALL cp2k_get_walltime(section=input, keyword_name="GLOBAL%WALLTIME", &
719 walltime=tmc_env%m_env%walltime)
720
721 CALL section_vals_val_get(tmc_section, "NUM_MC_ELEM", i_val=tmc_env%m_env%num_MC_elem)
722 CALL section_vals_val_get(tmc_section, "RND_DETERMINISTIC", i_val=tmc_env%m_env%rnd_init)
723 ! restarting
724 CALL section_vals_val_get(tmc_section, "RESTART_IN", c_val=tmc_env%m_env%restart_in_file_name)
725 IF (tmc_env%m_env%restart_in_file_name == tmc_default_unspecified_name) THEN
726 tmc_env%m_env%restart_in_file_name = tmc_default_restart_in_file_name
727 INQUIRE (file=tmc_env%m_env%restart_in_file_name, exist=flag)
728 IF (.NOT. flag) tmc_env%m_env%restart_in_file_name = ""
729 END IF
730 CALL section_vals_val_get(tmc_section, "RESTART_OUT", i_val=tmc_env%m_env%restart_out_step)
731 ! restart just at the end (lone keyword)
732 IF (tmc_env%m_env%restart_out_step == -9) THEN
733 tmc_env%m_env%restart_out_file_name = tmc_default_restart_out_file_name
734 tmc_env%m_env%restart_out_step = huge(tmc_env%m_env%restart_out_step)
735 END IF
736 IF (tmc_env%m_env%restart_out_step < 0) THEN
737 CALL cp_abort(__location__, &
738 "Please specify a valid value for the frequency "// &
739 "to write restart files (RESTART_OUT #). "// &
740 "# > 0 to define the amount of Markov chain elements in between, "// &
741 "or 0 to deactivate the restart file writing. "// &
742 "Lonely keyword writes restart file only at the end of the run.")
743 END IF
744
745 CALL section_vals_val_get(tmc_section, "INFO_OUT_STEP_SIZE", i_val=tmc_env%m_env%info_out_step_size)
746 CALL section_vals_val_get(tmc_section, "DOT_TREE", c_val=tmc_env%params%dot_file_name)
747 CALL section_vals_val_get(tmc_section, "ALL_CONF_FILE_NAME", c_val=tmc_env%params%all_conf_file_name)
748 IF (tmc_env%params%dot_file_name /= "") tmc_env%params%DRAW_TREE = .true.
749
750 ! everything for the worker group
751 ELSE IF (tmc_env%tmc_comp_set%group_nr /= 0) THEN
752 cpassert(ASSOCIATED(tmc_env%w_env))
753 END IF
754
755 ! stuff everyone needs to know
756
757 ! the NMC_FILE_NAME is already read in tmc_preread_input
758 CALL section_vals_val_get(tmc_section, "ENERGY_FILE_NAME", c_val=tmc_env%params%energy_inp_file)
759 ! file name keyword without file name
760 IF (tmc_env%params%energy_inp_file == "") THEN
761 cpabort("a valid exact energy input file has to be specified ")
762 END IF
763 ! check file existence
764 INQUIRE (file=trim(tmc_env%params%energy_inp_file), exist=flag, iostat=itmp)
765 IF (.NOT. flag .OR. itmp /= 0) THEN
766 CALL cp_abort(__location__, "a valid exact energy input file has to be specified, "// &
767 trim(tmc_env%params%energy_inp_file)//" does not exist.")
768 END IF
769
770 CALL section_vals_val_get(tmc_section, "NUM_MV_ELEM_IN_CELL", i_val=tmc_env%params%nr_elem_mv)
771
772 CALL section_vals_val_get(tmc_section, "VOLUME_ISOTROPIC", l_val=tmc_env%params%v_isotropic)
773 CALL section_vals_val_get(tmc_section, "PRESSURE", r_val=tmc_env%params%pressure)
774 tmc_env%params%pressure = tmc_env%params%pressure/au2bar
775 CALL section_vals_val_get(tmc_section, "MOVE_CENTER_OF_MASS", l_val=tmc_env%params%mv_cen_of_mass)
776
777 CALL section_vals_val_get(tmc_section, "SUB_BOX", r_vals=r_arr_tmp)
778 IF (SIZE(r_arr_tmp) > 1) THEN
779 IF (SIZE(r_arr_tmp) /= tmc_env%params%dim_per_elem) THEN
780 cpabort("The entered sub box sizes does not fit in number of dimensions.")
781 END IF
782 IF (any(r_arr_tmp <= 0.0_dp)) THEN
783 cpabort("The entered sub box lengths should be greater than 0.")
784 END IF
785 DO itmp = 1, SIZE(tmc_env%params%sub_box_size)
786 tmc_env%params%sub_box_size(itmp) = r_arr_tmp(itmp)/au2a
787 END DO
788 ELSE IF (r_arr_tmp(1) > 0.0_dp) THEN
789 r_tmp = r_arr_tmp(1)/au2a
790 tmc_env%params%sub_box_size(:) = r_tmp
791 END IF
792
793 ! read all the distinct moves
794 CALL read_init_move_types(tmc_params=tmc_env%params, &
795 tmc_section=tmc_section)
796
797 CALL section_vals_val_get(tmc_section, "ESIMATE_ACC_PROB", l_val=tmc_env%params%esimate_acc_prob)
798 CALL section_vals_val_get(tmc_section, "SPECULATIVE_CANCELING", l_val=tmc_env%params%SPECULATIVE_CANCELING)
799 CALL section_vals_val_get(tmc_section, "USE_SCF_ENERGY_INFO", l_val=tmc_env%params%use_scf_energy_info)
800 ! printing
801 CALL section_vals_val_get(tmc_section, "PRINT_ONLY_ACC", l_val=tmc_env%params%print_only_diff_conf)
802 CALL section_vals_val_get(tmc_section, "PRINT_COORDS", l_val=tmc_env%params%print_trajectory)
803 CALL section_vals_val_get(tmc_section, "PRINT_DIPOLE", explicit=explicit)
804 IF (explicit) THEN
805 CALL section_vals_val_get(tmc_section, "PRINT_DIPOLE", l_val=tmc_env%params%print_dipole)
806 END IF
807 CALL section_vals_val_get(tmc_section, "PRINT_FORCES", explicit=explicit)
808 IF (explicit) THEN
809 CALL section_vals_val_get(tmc_section, "PRINT_FORCES", l_val=tmc_env%params%print_forces)
810 END IF
811 CALL section_vals_val_get(tmc_section, "PRINT_CELL", explicit=explicit)
812 IF (explicit) THEN
813 CALL section_vals_val_get(tmc_section, "PRINT_CELL", l_val=tmc_env%params%print_cell)
814 END IF
815 CALL section_vals_val_get(tmc_section, "PRINT_ENERGIES", l_val=tmc_env%params%print_energies)
816
817 END SUBROUTINE tmc_read_input
818
819! **************************************************************************************************
820!> \brief creates a new para environment for tmc
821!> \param tmc_comp_set structure with parameters for computational setup
822!> \param para_env the old parallel environment
823!> \param ana_on_the_fly ...
824!> \param success ...
825!> \author Mandes 11.2012
826! **************************************************************************************************
827 SUBROUTINE tmc_redistributing_cores(tmc_comp_set, para_env, ana_on_the_fly, &
828 success)
829 TYPE(tmc_comp_set_type), POINTER :: tmc_comp_set
830 TYPE(mp_para_env_type), POINTER :: para_env
831 INTEGER :: ana_on_the_fly
832 LOGICAL :: success
833
834 INTEGER :: cc_group, cc_group_rank, master_ana_group, master_ana_rank, &
835 master_first_e_worker_g, master_first_e_worker_r, master_worker_group, &
836 master_worker_rank, my_mpi_undefined, total_used
837 LOGICAL :: flag, master
838
839 cpassert(ASSOCIATED(tmc_comp_set))
840 cpassert(ASSOCIATED(para_env))
841
842 ! colors and positions for new communicators
843 ! variables for printing
844 tmc_comp_set%group_nr = -1
845 my_mpi_undefined = para_env%num_pe + 10000 !HUGE(my_mpi_undefined)! mp_undefined
846 master_worker_group = my_mpi_undefined
847 master_worker_rank = -1
848 cc_group = my_mpi_undefined
849 cc_group_rank = -1
850 master_first_e_worker_g = my_mpi_undefined
851 master_first_e_worker_r = -1
852 master_ana_group = my_mpi_undefined
853 master_ana_rank = -1
854
855 master = .false.
856 flag = .false.
857 success = .true.
858
859 IF (para_env%num_pe <= 1) THEN
860 cpwarn("TMC need at least 2 cores (one for master, one for worker)")
861 success = .false.
862 ELSE
863 ! check if there are enougth cores available
864 IF (tmc_comp_set%group_ener_size*tmc_comp_set%group_ener_nr > (para_env%num_pe - 1)) THEN
865 cpwarn("The selected energy group size is too huge. ")
866 END IF
867 IF (flag) THEN
868 tmc_comp_set%group_ener_nr = int((para_env%num_pe - 1)/ &
869 REAL(tmc_comp_set%group_ener_size, kind=dp))
870 IF (tmc_comp_set%group_ener_nr < 1) THEN
871 cpwarn("The selected energy group size is too huge. ")
872 END IF
873 IF (flag) success = .false.
874 END IF
875
876 ! set the amount of configurational change worker groups
877 tmc_comp_set%group_cc_nr = 0
878 IF (tmc_comp_set%group_cc_size > 0) THEN
879 tmc_comp_set%group_cc_nr = int((para_env%num_pe - 1 - tmc_comp_set%ana_on_the_fly &
880 - tmc_comp_set%group_ener_size*tmc_comp_set%group_ener_nr)/ &
881 REAL(tmc_comp_set%group_cc_size, kind=dp))
882
883 IF (tmc_comp_set%group_cc_nr < 1) THEN
884 CALL cp_warn(__location__, &
885 "There are not enougth cores left for creating groups for configurational change.")
886 END IF
887 IF (flag) success = .false.
888 END IF
889
890 total_used = tmc_comp_set%group_ener_size*tmc_comp_set%group_ener_nr + &
891 tmc_comp_set%group_cc_size*tmc_comp_set%group_cc_nr + &
892 tmc_comp_set%ana_on_the_fly
893 IF (para_env%num_pe - 1 > total_used) THEN
894 cpwarn(" mpi ranks are unused, but can be used for analysis.")
895 END IF
896
897 ! determine the master node
898 IF (para_env%mepos == para_env%num_pe - 1) THEN
899 master = .true.
900 master_worker_group = para_env%num_pe + 3 ! belong to master_worker_comm
901 master_worker_rank = 0 ! rank in m_w_comm
902 master_first_e_worker_g = para_env%num_pe + 3 ! belong to master_first_energy_worker_comm
903 master_first_e_worker_r = 0
904 tmc_comp_set%group_nr = 0 !para_env%num_pe +3
905 master_ana_group = para_env%num_pe + 4
906 master_ana_rank = 0
907 ELSE
908 ! energy calculation groups
909 IF (para_env%mepos < tmc_comp_set%group_ener_size*tmc_comp_set%group_ener_nr) THEN
910 tmc_comp_set%group_nr = int(para_env%mepos/tmc_comp_set%group_ener_size) + 1 ! assign to groups
911 ! master of worker group
912 IF (modulo(para_env%mepos, tmc_comp_set%group_ener_size) == 0) THEN ! tmc_comp_set%group_nr masters
913 master_worker_group = para_env%num_pe + 3 ! belong to master_worker_comm
914 master_worker_rank = tmc_comp_set%group_nr ! rank in m_w_comm
915 IF (master_worker_rank == 1) THEN
916 master_first_e_worker_g = para_env%num_pe + 3 ! belong to master_first_energy_worker_comm
917 master_first_e_worker_r = 1
918 END IF
919 END IF
920 cc_group = tmc_comp_set%group_nr
921 cc_group_rank = para_env%mepos - &
922 (tmc_comp_set%group_nr - 1)*tmc_comp_set%group_ener_size ! rank in worker group
923
924 ! configurational change groups
925 ELSE IF (para_env%mepos < (tmc_comp_set%group_ener_size*tmc_comp_set%group_ener_nr + &
926 tmc_comp_set%group_cc_size*tmc_comp_set%group_cc_nr)) THEN
927 cc_group_rank = para_env%mepos - tmc_comp_set%group_ener_size*tmc_comp_set%group_ener_nr ! temporary
928 tmc_comp_set%group_nr = tmc_comp_set%group_ener_nr + 1 + int(cc_group_rank/tmc_comp_set%group_cc_size)
929 cc_group = tmc_comp_set%group_nr
930 ! master of worker group
931 IF (modulo(cc_group_rank, tmc_comp_set%group_cc_size) == 0) THEN ! tmc_comp_set%group_nr masters
932 master_worker_group = para_env%num_pe + 3 ! belong to master_worker_comm
933 master_worker_rank = tmc_comp_set%group_nr ! rank in m_w_comm
934 END IF
935 !cc_group_rank = cc_group_rank-(tmc_comp_set%group_nr-1)*tmc_comp_set%group_cc_size ! rank in worker group
936 cc_group_rank = modulo(cc_group_rank, tmc_comp_set%group_cc_size) ! rank in worker group
937 ELSE
938 ! not used cores
939 ! up to now we use just one core for doing the analysis
940 IF (para_env%mepos == para_env%num_pe - 2) THEN
941 tmc_comp_set%group_nr = para_env%mepos - (para_env%num_pe - 1) ! negative
942 cpassert(tmc_comp_set%group_nr < 0)
943 IF (para_env%mepos >= para_env%num_pe - 1 - ana_on_the_fly) THEN
944 master_ana_group = para_env%num_pe + 4
945 master_ana_rank = -tmc_comp_set%group_nr
946 END IF
947 END IF
948 END IF
949 END IF
950
951 IF (success) THEN
952 ! -- splitting communicators
953 ! worker intern communication
954 ALLOCATE (tmc_comp_set%para_env_sub_group)
955 CALL tmc_comp_set%para_env_sub_group%from_split(para_env, cc_group, cc_group_rank)
956 ! not the unused cores
957 IF (cc_group_rank < 0) THEN
958 CALL tmc_comp_set%para_env_sub_group%free()
959 DEALLOCATE (tmc_comp_set%para_env_sub_group)
960 END IF
961
962 ! worker master communication
963 ALLOCATE (tmc_comp_set%para_env_m_w)
964 CALL tmc_comp_set%para_env_m_w%from_split(para_env, master_worker_group, master_worker_rank)
965 ! not the unused cores
966 IF (master_worker_rank < 0) THEN
967 CALL tmc_comp_set%para_env_m_w%free()
968 DEALLOCATE (tmc_comp_set%para_env_m_w)
969 END IF
970
971 ! communicator only for first energy worker master and global master
972 ALLOCATE (tmc_comp_set%para_env_m_first_w)
973 CALL tmc_comp_set%para_env_m_first_w%from_split(para_env, master_first_e_worker_g, master_first_e_worker_r)
974 ! not the unused cores
975 IF (master_first_e_worker_r < 0) THEN
976 CALL tmc_comp_set%para_env_m_first_w%free()
977 DEALLOCATE (tmc_comp_set%para_env_m_first_w)
978 END IF
979
980 ! communicator only for analysis worker and global master
981 ALLOCATE (tmc_comp_set%para_env_m_ana)
982 CALL tmc_comp_set%para_env_m_ana%from_split(para_env, master_ana_group, master_ana_rank)
983 IF (master_ana_rank < 0) THEN
984 CALL tmc_comp_set%para_env_m_ana%free()
985 DEALLOCATE (tmc_comp_set%para_env_m_ana)
986 END IF
987
988 ! communicator for master only to handle external control
989 master_ana_group = my_mpi_undefined
990 master_ana_rank = -1
991 IF (master) THEN
992 master_ana_group = 1
993 master_ana_rank = 1
994 END IF
995 ALLOCATE (tmc_comp_set%para_env_m_only)
996 CALL tmc_comp_set%para_env_m_only%from_split(para_env, master_ana_group, master_ana_rank)
997 IF (master_ana_rank < 0) THEN
998 CALL tmc_comp_set%para_env_m_only%free()
999 DEALLOCATE (tmc_comp_set%para_env_m_only)
1000 END IF
1001 END IF
1002 END IF
1003 END SUBROUTINE tmc_redistributing_cores
1004
1005! **************************************************************************************************
1006!> \brief prints the most important parameters used for TMC
1007!> \param tmc_env tructure with parameters for TMC
1008!> \author Mandes 11.2012
1009! **************************************************************************************************
1010 SUBROUTINE tmc_print_params(tmc_env)
1011 TYPE(tmc_env_type), POINTER :: tmc_env
1012
1013 CHARACTER(LEN=*), PARAMETER :: fmt_my = '(T2,A,"| ",A,T41,A40)', plabel = "TMC"
1014
1015 CHARACTER(LEN=80) :: c_tmp, fmt_tmp
1016 INTEGER :: file_nr
1017
1018 cpassert(ASSOCIATED(tmc_env))
1019 cpassert(ASSOCIATED(tmc_env%tmc_comp_set))
1020 ! only the master prints out
1021 IF (tmc_env%tmc_comp_set%group_nr == 0) THEN
1022 file_nr = tmc_env%m_env%io_unit
1023 cpassert(ASSOCIATED(tmc_env%tmc_comp_set%para_env_m_w))
1024 cpassert(ASSOCIATED(tmc_env%m_env))
1025
1026 CALL m_flush(file_nr)
1027 WRITE (file_nr, *)
1028
1029 WRITE (unit=file_nr, fmt="(/,T2,A)") repeat("-", 79)
1030 WRITE (unit=file_nr, fmt="(T2,A,T80,A)") "-", "-"
1031 WRITE (unit=file_nr, fmt="(T2,A,T35,A,T80,A)") "-", "TMC setting", "-"
1032 WRITE (unit=file_nr, fmt="(T2,A,T80,A)") "-", "-"
1033 WRITE (unit=file_nr, fmt="(T2,A)") repeat("-", 79)
1034
1035 WRITE (unit=file_nr, fmt="(T2,A,T35,A,T80,A)") "-", "distribution of cores", "-"
1036 WRITE (file_nr, fmt=fmt_my) plabel, "number of all working groups ", &
1037 cp_to_string(tmc_env%tmc_comp_set%para_env_m_w%num_pe - 1)
1038 WRITE (file_nr, fmt=fmt_my) plabel, "number of groups (ener|cc)", &
1039 cp_to_string(tmc_env%tmc_comp_set%group_ener_nr)//" | "// &
1040 cp_to_string(tmc_env%tmc_comp_set%group_cc_nr)
1041 WRITE (file_nr, fmt=fmt_my) plabel, "cores per group (ener|cc) ", &
1042 cp_to_string(tmc_env%tmc_comp_set%group_ener_size)//" | "// &
1043 cp_to_string(tmc_env%tmc_comp_set%group_cc_size)
1044 IF (ASSOCIATED(tmc_env%tmc_comp_set%para_env_m_ana)) THEN
1045 WRITE (file_nr, fmt=fmt_my) plabel, "Analysis groups ", &
1046 cp_to_string(tmc_env%tmc_comp_set%para_env_m_ana%num_pe - 1)
1047 END IF
1048 IF (SIZE(tmc_env%params%Temp(:)) <= 7) THEN
1049 WRITE (fmt_tmp, *) '(T2,A,"| ",A,T25,A56)'
1050 c_tmp = ""
1051 WRITE (c_tmp, fmt="(1000F8.2)") tmc_env%params%Temp(:)
1052 WRITE (file_nr, fmt=fmt_tmp) plabel, "Temperature(s) [K]", trim(c_tmp)
1053 ELSE
1054 WRITE (file_nr, fmt='(A,1000F8.2)') " "//plabel//"| Temperature(s) [K]", &
1055 tmc_env%params%Temp(:)
1056 END IF
1057 WRITE (file_nr, fmt=fmt_my) plabel, "# of Monte Carlo Chain elements: ", &
1058 cp_to_string(tmc_env%m_env%num_MC_elem)
1059 WRITE (file_nr, fmt=fmt_my) plabel, "exact potential input file:", &
1060 trim(tmc_env%params%energy_inp_file)
1061 IF (tmc_env%params%NMC_inp_file /= "") THEN
1062 WRITE (file_nr, fmt=fmt_my) plabel, "approximate potential input file:", &
1063 trim(tmc_env%params%NMC_inp_file)
1064 END IF
1065 IF (any(tmc_env%params%sub_box_size > 0.0_dp)) THEN
1066 WRITE (fmt_tmp, *) '(T2,A,"| ",A,T25,A56)'
1067 c_tmp = ""
1068 WRITE (c_tmp, fmt="(1000F8.2)") tmc_env%params%sub_box_size(:)*au2a
1069 WRITE (file_nr, fmt=fmt_tmp) plabel, "Sub box size [A]", trim(c_tmp)
1070 END IF
1071 IF (tmc_env%params%pressure > 0.0_dp) THEN
1072 WRITE (file_nr, fmt=fmt_my) plabel, "Pressure [bar]: ", &
1073 cp_to_string(tmc_env%params%pressure*au2bar)
1074 END IF
1075 WRITE (file_nr, fmt=fmt_my) plabel, "Numbers of atoms/molecules moved "
1076 WRITE (file_nr, fmt=fmt_my) plabel, " within one conf. change", &
1077 cp_to_string(tmc_env%params%nr_elem_mv)
1078 WRITE (unit=file_nr, fmt="(/,T2,A)") repeat("-", 79)
1079 END IF
1080
1081 END SUBROUTINE tmc_print_params
1082
1083END MODULE tmc_setup
modulo
static GRID_HOST_DEVICE int modulo(int a, int m)
Equivalent of Fortran's MODULO, which always return a positive number. https://gcc....
Definition grid_common.h:125
cp_log_handling::cp_to_string
Definition cp_log_handling.F:90
bibliography
collects all references to literature in CP2K as new algorithms / method are included from literature...
Definition bibliography.F:21
bibliography::schonherr2014
integer, save, public schonherr2014
Definition bibliography.F:36
cp_files
Utility routines to open and close files. Tracking of preconnections.
Definition cp_files.F:16
cp_files::open_file
subroutine, public open_file(file_name, file_status, file_form, file_action, file_position, file_pad, unit_number, debug, skip_get_unit_number, file_access)
Opens the requested file using a free unit number.
Definition cp_files.F:311
cp_files::close_file
subroutine, public close_file(unit_number, file_status, keep_preconnection)
Close an open file given by its logical unit number. Optionally, keep the file and unit preconnected.
Definition cp_files.F:122
cp_log_handling
various routines to log and control the output. The idea is that decisions about where to log should ...
Definition cp_log_handling.F:41
cp_log_handling::cp_logger_set
subroutine, public cp_logger_set(logger, local_filename, global_filename)
sets various attributes of the given logger
Definition cp_log_handling.F:728
cp_log_handling::cp_rm_default_logger
subroutine, public cp_rm_default_logger()
the cousin of cp_add_default_logger, decrements the stack, so that the default logger is what it has ...
Definition cp_log_handling.F:213
cp_log_handling::cp_logger_release
subroutine, public cp_logger_release(logger)
releases this logger
Definition cp_log_handling.F:429
cp_log_handling::cp_logger_get_default_io_unit
integer function, public cp_logger_get_default_io_unit(logger)
returns the unit nr for the ionode (-1 on all other processors) skips as well checks if the procs cal...
Definition cp_log_handling.F:523
cp_log_handling::cp_logger_create
subroutine, public cp_logger_create(logger, para_env, print_level, default_global_unit_nr, default_local_unit_nr, global_filename, local_filename, close_global_unit_on_dealloc, iter_info, close_local_unit_on_dealloc, suffix, template_logger)
initializes a logger
Definition cp_log_handling.F:285
cp_log_handling::cp_add_default_logger
subroutine, public cp_add_default_logger(logger)
adds a default logger. MUST be called before logging occours
Definition cp_log_handling.F:188
cp_log_handling::cp_get_default_logger
type(cp_logger_type) function, pointer, public cp_get_default_logger()
returns the default logger
Definition cp_log_handling.F:234
environment
Sets up and terminates the global environment variables.
Definition environment.F:17
environment::cp2k_get_walltime
subroutine, public cp2k_get_walltime(section, keyword_name, walltime)
reads the Walltime also in format HH:MM:SS
Definition environment.F:1219
f77_interface
interface to use cp2k as library
Definition f77_interface.F:20
f77_interface::destroy_force_env
recursive subroutine, public destroy_force_env(env_id, ierr, q_finalize)
deallocates the force_env with the given id
Definition f77_interface.F:985
f77_interface::create_force_env
recursive subroutine, public create_force_env(new_env_id, input_declaration, input_path, output_path, mpi_comm, output_unit, owns_out_unit, input, ierr, work_dir, initial_variables)
creates a new force environment using the given input, and writing the output to the given output uni...
Definition f77_interface.F:593
global_types
Define type storing the global information of a run. Keep the amount of stored data small....
Definition global_types.F:21
header::tmc_ana_header
subroutine, public tmc_ana_header(iw)
...
Definition header.F:494
header::tmc_header
subroutine, public tmc_header(iw)
...
Definition header.F:471
input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition input_section_types.F:15
input_section_types::section_vals_get_subs_vals
recursive type(section_vals_type) function, pointer, public section_vals_get_subs_vals(section_vals, subsection_name, i_rep_section, can_return_null)
returns the values of the requested subsection
Definition input_section_types.F:735
input_section_types::section_vals_get
subroutine, public section_vals_get(section_vals, ref_count, n_repetition, n_subs_vals_rep, section, explicit)
returns various attributes about the section_vals
Definition input_section_types.F:708
input_section_types::section_vals_val_get
subroutine, public section_vals_val_get(section_vals, keyword_name, i_rep_section, i_rep_val, n_rep_val, val, l_val, i_val, r_val, c_val, l_vals, i_vals, r_vals, c_vals, explicit)
returns the requested value
Definition input_section_types.F:1052
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
kinds::default_string_length
integer, parameter, public default_string_length
Definition kinds.F:57
kinds::default_path_length
integer, parameter, public default_path_length
Definition kinds.F:58
machine
Machine interface based on Fortran 2003 and POSIX.
Definition machine.F:17
machine::default_output_unit
integer, parameter, public default_output_unit
Definition machine.F:46
machine::m_flush
subroutine, public m_flush(lunit)
flushes units if the &GLOBAL flag is set accordingly
Definition machine.F:124
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:23
parallel_rng_types
Parallel (pseudo)random number generator (RNG) for multiple streams and substreams of random numbers.
Definition parallel_rng_types.F:51
parallel_rng_types::uniform
integer, parameter, public uniform
Definition parallel_rng_types.F:73
physcon
Definition of physical constants:
Definition physcon.F:68
physcon::angstrom
real(kind=dp), parameter, public angstrom
Definition physcon.F:144
physcon::bar
real(kind=dp), parameter, public bar
Definition physcon.F:177
tmc_analysis_types
module provides variables for the TMC analysis tool
Definition tmc_analysis_types.F:15
tmc_analysis_types::tmc_ana_env_release
subroutine, public tmc_ana_env_release(tmc_ana)
releases the structure environment for TMC analysis
Definition tmc_analysis_types.F:155
tmc_analysis
module analyses element of the TMC tree element structure e.g. density, radial distribution function,...
Definition tmc_analysis.F:16
tmc_analysis::analysis_restart_read
subroutine, public analysis_restart_read(ana_env, elem)
read analysis restart file
Definition tmc_analysis.F:370
tmc_analysis::finalize_tmc_analysis
subroutine, public finalize_tmc_analysis(ana_env)
call all the necessarry analysis printing routines
Definition tmc_analysis.F:607
tmc_analysis::tmc_read_ana_input
subroutine, public tmc_read_ana_input(tmc_ana_section, tmc_ana)
creates a new para environment for tmc analysis
Definition tmc_analysis.F:86
tmc_analysis::analyze_file_configurations
subroutine, public analyze_file_configurations(start_id, end_id, dir_ind, ana_env, tmc_params)
read the files and analyze the configurations
Definition tmc_analysis.F:658
tmc_analysis::analysis_init
subroutine, public analysis_init(ana_env, nr_dim)
initialize all the necessarry analysis structures
Definition tmc_analysis.F:206
tmc_analysis::analysis_restart_print
subroutine, public analysis_restart_print(ana_env)
print analysis restart file
Definition tmc_analysis.F:273
tmc_file_io
writing and printing the files, trajectory (pos, cell, dipoles) as well as restart files
Definition tmc_file_io.F:20
tmc_file_io::expand_file_name_int
character(len=default_path_length) function, public expand_file_name_int(file_name, ivalue)
placing an integer at the end of a file name (before the file extension)
Definition tmc_file_io.F:166
tmc_master
module contains the master routine handling the tree creation, communication with workers and task di...
Definition tmc_master.F:23
tmc_master::do_tmc_master
subroutine, public do_tmc_master(tmc_env, globenv)
global master handling tree creation and communication/work distribution with workers
Definition tmc_master.F:212
tmc_move_handle
acceptance ratio handling of the different Monte Carlo Moves types For each move type and each temper...
Definition tmc_move_handle.F:27
tmc_move_handle::read_init_move_types
subroutine, public read_init_move_types(tmc_params, tmc_section)
initialization of the different moves, with sizes and probabilities
Definition tmc_move_handle.F:73
tmc_move_handle::finalize_mv_types
subroutine, public finalize_mv_types(tmc_params)
deallocating the module variables
Definition tmc_move_handle.F:418
tmc_move_handle::print_move_types
subroutine, public print_move_types(init, file_io, tmc_params)
routine pronts out the probabilities and sized for each type and temperature the output is divided in...
Definition tmc_move_handle.F:439
tmc_setup
Tree Monte Carlo entry point, set up, CPU redistribution and input reading.
Definition tmc_setup.F:16
tmc_setup::do_analyze_files
subroutine, public do_analyze_files(input_declaration, root_section, para_env)
analyze TMC trajectory files
Definition tmc_setup.F:353
tmc_setup::do_tmc
subroutine, public do_tmc(input_declaration, root_section, para_env, globenv)
tmc_entry point
Definition tmc_setup.F:98
tmc_stati
tree nodes creation, searching, deallocation, references etc.
Definition tmc_stati.F:15
tmc_stati::tmc_nmc_worker_out_file_name
character(len= *), parameter, public tmc_nmc_worker_out_file_name
Definition tmc_stati.F:32
tmc_stati::tmc_master_out_file_name
character(len= *), parameter, public tmc_master_out_file_name
Definition tmc_stati.F:34
tmc_stati::tmc_default_unspecified_name
character(len= *), parameter, public tmc_default_unspecified_name
Definition tmc_stati.F:40
tmc_stati::tmc_ana_out_file_name
character(len= *), parameter, public tmc_ana_out_file_name
Definition tmc_stati.F:36
tmc_stati::task_type_mc
integer, parameter, public task_type_mc
Definition tmc_stati.F:44
tmc_stati::tmc_default_restart_in_file_name
character(len= *), parameter, public tmc_default_restart_in_file_name
Definition tmc_stati.F:28
tmc_stati::tmc_default_restart_out_file_name
character(len= *), parameter, public tmc_default_restart_out_file_name
Definition tmc_stati.F:26
tmc_stati::tmc_energy_worker_out_file_name
character(len= *), parameter, public tmc_energy_worker_out_file_name
Definition tmc_stati.F:30
tmc_stati::task_type_ideal_gas
integer, parameter, public task_type_ideal_gas
Definition tmc_stati.F:45
tmc_tree_build
tree nodes creation, deallocation, references etc.
Definition tmc_tree_build.F:35
tmc_tree_build::deallocate_sub_tree_node
subroutine, public deallocate_sub_tree_node(tree_elem)
deallocates an elements of the subtree element structure
Definition tmc_tree_build.F:220
tmc_tree_build::allocate_new_sub_tree_node
subroutine, public allocate_new_sub_tree_node(tmc_params, next_el, nr_dim)
allocates an elements of the subtree element structure
Definition tmc_tree_build.F:160
tmc_tree_types
module handles definition of the tree nodes for the global and the subtrees binary tree parent elemen...
Definition tmc_tree_types.F:32
tmc_types
module handles definition of the tree nodes for the global and the subtrees binary tree parent elemen...
Definition tmc_types.F:32
tmc_types::tmc_env_release
subroutine, public tmc_env_release(tmc_env)
releases the structure environment for TMC
Definition tmc_types.F:207
tmc_types::tmc_worker_env_create
subroutine, public tmc_worker_env_create(tmc_env)
creates a new structure environment for TMC master
Definition tmc_types.F:349
tmc_types::tmc_master_env_create
subroutine, public tmc_master_env_create(tmc_env)
creates a new structure environment for TMC master
Definition tmc_types.F:256
tmc_types::tmc_master_env_release
subroutine, public tmc_master_env_release(tmc_env)
releases the structure environment for TMC master
Definition tmc_types.F:316
tmc_types::tmc_worker_env_release
subroutine, public tmc_worker_env_release(tmc_env)
releases the structure environment for TMC master
Definition tmc_types.F:377
tmc_types::tmc_env_create
subroutine, public tmc_env_create(tmc_env)
creates a new structure environment for TMC
Definition tmc_types.F:177
tmc_worker
module contains the worker routine handling the communication and the calculation / creation of the c...
Definition tmc_worker.F:30
tmc_worker::do_tmc_worker
subroutine, public do_tmc_worker(tmc_env, ana_list)
worker get tasks form master and fulfill them
Definition tmc_worker.F:114
tmc_worker::get_initial_conf
subroutine, public get_initial_conf(tmc_params, init_conf, env_id)
get the initial confuguration (pos,...)
Definition tmc_worker.F:782
tmc_worker::get_atom_kinds_and_cell
subroutine, public get_atom_kinds_and_cell(env_id, atoms, cell)
get the pointer to the atoms, for easy handling
Definition tmc_worker.F:830
cp_log_handling::cp_logger_type
type of a logger, at the moment it contains just a print level starting at which level it should be l...
Definition cp_log_handling.F:140
global_types::global_environment_type
contains the initially parsed file and the initial parallel environment
Definition global_types.F:66
input_section_types::section_type
represent a section of the input file
Definition input_section_types.F:102
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:127
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:750
parallel_rng_types::rng_stream_type
Definition parallel_rng_types.F:157
tmc_analysis_types::tmc_ana_list_type
Definition tmc_analysis_types.F:48
tmc_tree_types::tree_type
Definition tmc_tree_types.F:75
tmc_types::tmc_comp_set_type
Definition tmc_types.F:74
tmc_types::tmc_env_type
Definition tmc_types.F:62