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tmc_setup.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \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 .NE. default_output_unit .AND. output_unit .GT. 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 .EQ. 0) THEN
155 CALL tmc_master_env_create(tmc_env) ! create master env
156 ELSE IF (tmc_env%tmc_comp_set%group_nr .NE. 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 .EQ. 0) THEN
166 IF (tmc_env%m_env%rnd_init .GT. 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 .EQ. 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 .NE. 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 .GT. 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 .LE. 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 .NE. 0) &
243 cpabort("creating force env result in error "//cp_to_string(ierr))
244 END IF
245 ! worker for configurational change
246 IF (tmc_env%params%NMC_inp_file .NE. "" .AND. &
247 (tmc_env%tmc_comp_set%group_cc_nr .EQ. 0 .OR. &
248 tmc_env%tmc_comp_set%group_nr .GT. tmc_env%tmc_comp_set%group_ener_nr)) THEN
249 CALL create_force_env(new_env_id=tmc_env%w_env%env_id_approx, &
250 input_declaration=input_declaration, &
251 input_path=tmc_env%params%NMC_inp_file, &
252 mpi_comm=tmc_env%tmc_comp_set%para_env_sub_group, &
253 output_path=trim(expand_file_name_int(file_name=tmc_nmc_worker_out_file_name, &
254 ivalue=tmc_env%tmc_comp_set%group_nr)), &
255 ierr=ierr)
256 IF (ierr .NE. 0) &
257 cpabort("creating approx force env result in error "//cp_to_string(ierr))
258 END IF
259 CALL do_tmc_worker(tmc_env=tmc_env) ! start the worker routine
260
261 IF (tmc_env%w_env%env_id_ener .GT. 0) &
262 CALL destroy_force_env(tmc_env%w_env%env_id_ener, ierr)
263 IF (tmc_env%w_env%env_id_approx .GT. 0) &
264 CALL destroy_force_env(tmc_env%w_env%env_id_approx, ierr)
265
266 CALL cp_rm_default_logger()
267 CALL cp_logger_release(logger_sub)
268
269 ! the analysis group
270 ELSE IF (ASSOCIATED(tmc_env%tmc_comp_set%para_env_m_ana)) THEN
271 ! unused worker groups can do analysis
272 NULLIFY (logger_sub)
273 ! create separate logger and error handler for each worker
274 CALL cp_logger_create(logger_sub, para_env=tmc_env%tmc_comp_set%para_env_m_ana, &
275 default_global_unit_nr=default_output_unit, close_global_unit_on_dealloc=.false.)
276 tmc_env%w_env%io_unit = default_output_unit
277 CALL cp_logger_set(logger_sub, local_filename="tmc_ana_localLog")
278 CALL cp_add_default_logger(logger_sub)
279 ! if we're doing output to the screen, keep it there, else this master
280 ! opens a file (not that two different ranks are writing to the
281 ! default_output_unit, we leave it up to mpirun or so to merge stuff
282 IF (bcast_output_unit == default_output_unit) THEN
283 output_unit = default_output_unit
284 ELSE
285 CALL open_file(file_name=tmc_ana_out_file_name, file_status="UNKNOWN", &
286 file_action="WRITE", file_position="APPEND", &
287 unit_number=output_unit)
288 CALL tmc_ana_header(output_unit)
289 END IF
290
291 ALLOCATE (tmc_ana_env_list(tmc_env%params%nr_temp))
292 tmc_ana_section => section_vals_get_subs_vals(root_section, "MOTION%TMC%TMC_ANALYSIS")
293 DO i = 1, tmc_env%params%nr_temp
294 CALL tmc_read_ana_input(tmc_ana_section, tmc_ana_env_list(i)%temp)
295 tmc_ana_env_list(i)%temp%io_unit = output_unit
296 END DO
297 CALL do_tmc_worker(tmc_env=tmc_env, ana_list=tmc_ana_env_list) ! start the worker routine for analysis
298 DO i = 1, tmc_env%params%nr_temp
299 IF (ASSOCIATED(tmc_ana_env_list(i)%temp%last_elem)) &
300 CALL deallocate_sub_tree_node(tree_elem=tmc_ana_env_list(i)%temp%last_elem)
301 CALL tmc_ana_env_release(tmc_ana_env_list(i)%temp)
302 END DO
303 DEALLOCATE (tmc_ana_env_list)
304 IF (bcast_output_unit .NE. output_unit) THEN
305 CALL close_file(unit_number=tmc_env%m_env%io_unit)
306 END IF
307 CALL cp_rm_default_logger()
308 CALL cp_logger_release(logger_sub)
309
310 END IF ! unused worker groups have nothing to do
311
312 ! delete the random numbers
313 DEALLOCATE (tmc_env%rng_stream)
314
315 ! deallocate the move types
316 CALL finalize_mv_types(tmc_env%params)
317
318 ! finalize master and worker environment
319 IF (tmc_env%tmc_comp_set%group_nr .EQ. 0) THEN
320 CALL tmc_master_env_release(tmc_env) ! release master env
321 ELSE IF (tmc_env%tmc_comp_set%group_nr .NE. 0) THEN
322 CALL tmc_worker_env_release(tmc_env) ! release worker env
323 END IF ! unused worker groups have nothing to do
324
325 ELSE
326 IF (tmc_env%params%print_test_output) THEN
327 WRITE (output_unit, *) "TMC|NOTenoughProcessorsX= -999"
328 WRITE (output_unit, *) "TMC|NOTcalculatedTotal energy: -999"
329 END IF
330 END IF
331 ! finalize / deallocate everything
332 CALL tmc_env_release(tmc_env)
333
334 ! end the timing
335 CALL timestop(handle)
336
337 END SUBROUTINE do_tmc
338
339! **************************************************************************************************
340!> \brief analyze TMC trajectory files
341!> \param input_declaration ...
342!> \param root_section ...
343!> \param para_env ...
344!> \param
345!> \author Mandes 03.2013
346! **************************************************************************************************
347 SUBROUTINE do_analyze_files(input_declaration, root_section, para_env)
348 TYPE(section_type), POINTER :: input_declaration
349 TYPE(section_vals_type), POINTER :: root_section
350 TYPE(mp_para_env_type), POINTER :: para_env
351
352 CHARACTER(LEN=*), PARAMETER :: routinen = 'do_analyze_files'
353
354 INTEGER :: dir_ind, handle, nr_dim, output_unit, &
355 temp
356 TYPE(cp_logger_type), POINTER :: logger
357 TYPE(tmc_ana_list_type), DIMENSION(:), POINTER :: ana_list
358 TYPE(tmc_env_type), POINTER :: tmc_env
359 TYPE(tree_type), POINTER :: elem
360
361 NULLIFY (ana_list, tmc_env, elem, logger)
362
363 ! start the timing
364 CALL timeset(routinen, handle)
365
366 ! create a TMC environment (also to have a params environment)
367 CALL tmc_env_create(tmc_env)
368 ! -- spiltting communicator
369 ALLOCATE (tmc_env%tmc_comp_set%para_env_m_ana)
370 CALL tmc_env%tmc_comp_set%para_env_m_ana%from_split(para_env, para_env%mepos, 0)
371 IF (para_env%num_pe .NE. 1) THEN
372 cpwarn("just one out of "//cp_to_string(para_env%num_pe)//"cores is used ")
373 END IF
374 ! distribute work to availuble cores
375 IF (para_env%mepos .EQ. 0) THEN
376 !TODO get the correct usage of creating and handling the logger...
377 logger => cp_get_default_logger()
378 output_unit = cp_logger_get_default_io_unit(logger)
379 cpassert(output_unit .GT. 0)
380 ! write the header
381 CALL tmc_ana_header(output_unit)
382
383 ! read the input and create the ana environments for each temp
384 CALL tmc_read_ana_files_input(input_declaration=input_declaration, &
385 input=root_section, ana_list=ana_list, &
386 elem=elem, tmc_env=tmc_env)
387 nr_dim = SIZE(elem%pos)
388 ! we need a new tree element with all neccessay arrays, (e.g. dipoles could not be allocated already)
389 CALL deallocate_sub_tree_node(tree_elem=elem)
390 cpassert(SIZE(ana_list) .GT. 0)
391
392 ! print initial test output (for single core tests, where no data is produced)
393 IF (tmc_env%params%print_test_output) THEN
394 WRITE (output_unit, *) "TMC|ANAtestOutputInitX= -999"
395 END IF
396
397 ! do the analysis
398 DO temp = 1, SIZE(ana_list)
399 ! initialize the structures
400 ana_list(temp)%temp%io_unit = output_unit
401 CALL analysis_init(ana_env=ana_list(temp)%temp, nr_dim=nr_dim)
402 ! to allocate the dipole array in tree elements
403 IF (ana_list(temp)%temp%costum_dip_file_name .NE. &
404 tmc_default_unspecified_name) &
405 tmc_env%params%print_dipole = .true.
406
407 IF (.NOT. ASSOCIATED(elem)) &
408 CALL allocate_new_sub_tree_node(tmc_params=tmc_env%params, &
409 next_el=elem, nr_dim=nr_dim)
410 CALL analysis_restart_read(ana_env=ana_list(temp)%temp, &
411 elem=elem)
412 IF (.NOT. ASSOCIATED(elem) .AND. .NOT. ASSOCIATED(ana_list(temp)%temp%last_elem)) &
413 cpabort("uncorrect initialization of the initial configuration")
414 ! do for all directories
415 DO dir_ind = 1, SIZE(ana_list(temp)%temp%dirs)
416 WRITE (output_unit, fmt='(T2,A,"| ",A,T41,A40)') "TMC_ANA", &
417 "read directory", trim(ana_list(temp)%temp%dirs(dir_ind))
418 CALL analyze_file_configurations( &
419 start_id=ana_list(temp)%temp%from_elem, &
420 end_id=ana_list(temp)%temp%to_elem, &
421 dir_ind=dir_ind, &
422 ana_env=ana_list(temp)%temp, &
423 tmc_params=tmc_env%params)
424 ! remove the last saved element to start with a new file
425 ! there is no weight for this element
426 IF (dir_ind .LT. SIZE(ana_list(temp)%temp%dirs) .AND. &
427 ASSOCIATED(ana_list(temp)%temp%last_elem)) &
428 CALL deallocate_sub_tree_node(tree_elem=ana_list(temp)%temp%last_elem)
429 IF (ASSOCIATED(ana_list(temp)%temp%last_elem)) &
430 ana_list(temp)%temp%conf_offset = ana_list(temp)%temp%conf_offset &
431 + ana_list(temp)%temp%last_elem%nr
432 END DO
433 CALL finalize_tmc_analysis(ana_env=ana_list(temp)%temp)
434 ! write analysis restart file
435 ! if there is something to write
436 ! shifts the last element to actual element
437 IF (ASSOCIATED(ana_list(temp)%temp%last_elem)) &
438 CALL analysis_restart_print(ana_env=ana_list(temp)%temp)
439 IF (ASSOCIATED(ana_list(temp)%temp%last_elem)) &
440 CALL deallocate_sub_tree_node(tree_elem=ana_list(temp)%temp%last_elem)
441 IF (ASSOCIATED(elem)) &
442 CALL deallocate_sub_tree_node(tree_elem=elem)
443
444 IF (ASSOCIATED(ana_list(temp)%temp%last_elem)) &
445 CALL deallocate_sub_tree_node(tree_elem=ana_list(temp)%temp%last_elem)
446
447 CALL tmc_ana_env_release(ana_list(temp)%temp)
448 END DO
449
450 DEALLOCATE (ana_list)
451 END IF
452 CALL tmc_env_release(tmc_env)
453
454 ! end the timing
455 CALL timestop(handle)
456 END SUBROUTINE do_analyze_files
457
458! **************************************************************************************************
459!> \brief creates a new para environment for tmc analysis for each temperature
460!> \param input_declaration ...
461!> \param input global environment
462!> \param ana_list ...
463!> \param elem ...
464!> \param tmc_env TMC analysis environment
465!> \author Mandes 03.2013
466! **************************************************************************************************
467 SUBROUTINE tmc_read_ana_files_input(input_declaration, input, ana_list, elem, tmc_env)
468 TYPE(section_type), POINTER :: input_declaration
469 TYPE(section_vals_type), POINTER :: input
470 TYPE(tmc_ana_list_type), DIMENSION(:), POINTER :: ana_list
471 TYPE(tree_type), POINTER :: elem
472 TYPE(tmc_env_type), POINTER :: tmc_env
473
474 CHARACTER(len=default_string_length), &
475 DIMENSION(:), POINTER :: directories
476 INTEGER :: env_id, ierr, nr_temp, t_act
477 LOGICAL :: flag
478 REAL(kind=dp) :: tmax, tmin
479 REAL(kind=dp), DIMENSION(:), POINTER :: inp_temp, temps
480 TYPE(section_vals_type), POINTER :: tmc_section
481
482 NULLIFY (tmc_section, inp_temp, temps)
483 cpassert(ASSOCIATED(input))
484 cpassert(.NOT. ASSOCIATED(ana_list))
485 cpassert(.NOT. ASSOCIATED(elem))
486 cpassert(ASSOCIATED(tmc_env))
487
488 ! first global TMC stuff
489 tmc_section => section_vals_get_subs_vals(input, "MOTION%TMC")
490 CALL section_vals_val_get(tmc_section, "PRINT_TEST_OUTPUT", l_val=tmc_env%params%print_test_output)
491 ! TMC analysis stuff
492 tmc_section => section_vals_get_subs_vals(input, "MOTION%TMC%TMC_ANALYSIS_FILES")
493 CALL section_vals_get(tmc_section, explicit=flag)
494 cpassert(flag)
495
496 CALL section_vals_val_get(tmc_section, "FORCE_ENV_FILE", &
497 c_val=tmc_env%params%energy_inp_file)
498
499 CALL section_vals_val_get(tmc_section, "NR_TEMPERATURE", i_val=nr_temp)
500
501 CALL section_vals_val_get(tmc_section, "TEMPERATURE", r_vals=inp_temp)
502 IF ((nr_temp .GT. 1) .AND. (SIZE(inp_temp) .NE. 2)) &
503 cpabort("specify each temperature, skip keyword NR_TEMPERATURE")
504 IF (nr_temp .EQ. 1) THEN
505 nr_temp = SIZE(inp_temp)
506 ALLOCATE (temps(nr_temp))
507 temps(:) = inp_temp(:)
508 ELSE
509 tmin = inp_temp(1)
510 tmax = inp_temp(2)
511 ALLOCATE (temps(nr_temp))
512 temps(1) = tmin
513 DO t_act = 2, SIZE(temps)
514 temps(t_act) = temps(t_act - 1) + (tmax - tmin)/(SIZE(temps) - 1.0_dp)
515 END DO
516 IF (any(temps .LT. 0.0_dp)) &
517 CALL cp_abort(__location__, "The temperatures are negative. Should be specified using "// &
518 "TEMPERATURE {T_min} {T_max} and NR_TEMPERATURE {#temperatures}")
519 END IF
520
521 ! get multiple directories
522 CALL section_vals_val_get(tmc_section, "DIRECTORIES", c_vals=directories)
523
524 ! get init configuration (for sizes)
525 CALL create_force_env(new_env_id=env_id, &
526 input_declaration=input_declaration, &
527 input_path=tmc_env%params%energy_inp_file, &
528 mpi_comm=tmc_env%tmc_comp_set%para_env_m_ana, &
529 output_path="tmc_ana.out", ierr=ierr)
530 CALL get_initial_conf(tmc_params=tmc_env%params, init_conf=elem, &
531 env_id=env_id)
532 CALL get_atom_kinds_and_cell(env_id=env_id, atoms=tmc_env%params%atoms, &
533 cell=tmc_env%params%cell)
534 CALL destroy_force_env(env_id, ierr)
535
536 ALLOCATE (ana_list(SIZE(temps)))
537 DO t_act = 1, SIZE(temps)
538 ana_list(t_act)%temp => null()
539 CALL tmc_read_ana_input(tmc_section, ana_list(t_act)%temp)
540 ana_list(t_act)%temp%temperature = temps(t_act)
541 ALLOCATE (ana_list(t_act)%temp%dirs(SIZE(directories)))
542 ana_list(t_act)%temp%dirs(:) = directories(:)
543 ana_list(t_act)%temp%cell => tmc_env%params%cell
544 ana_list(t_act)%temp%atoms => tmc_env%params%atoms
545 ana_list(t_act)%temp%print_test_output = tmc_env%params%print_test_output
546
547 CALL section_vals_val_get(tmc_section, "POSITION_FILE", &
548 c_val=ana_list(t_act)%temp%costum_pos_file_name)
549 CALL section_vals_val_get(tmc_section, "DIPOLE_FILE", &
550 c_val=ana_list(t_act)%temp%costum_dip_file_name)
551 CALL section_vals_val_get(tmc_section, "CELL_FILE", &
552 c_val=ana_list(t_act)%temp%costum_cell_file_name)
553 CALL section_vals_val_get(tmc_section, "START_ELEM", i_val=ana_list(t_act)%temp%from_elem)
554 CALL section_vals_val_get(tmc_section, "END_ELEM", i_val=ana_list(t_act)%temp%to_elem)
555 END DO
556 DEALLOCATE (temps)
557 END SUBROUTINE tmc_read_ana_files_input
558
559! **************************************************************************************************
560!> \brief read the variables for distributing cores
561!> \param input ...
562!> \param tmc_env structure for storing all the tmc parameters
563!> \author Mandes 11.2012
564! **************************************************************************************************
565 SUBROUTINE tmc_preread_input(input, tmc_env)
566 TYPE(section_vals_type), POINTER :: input
567 TYPE(tmc_env_type), POINTER :: tmc_env
568
569 CHARACTER(LEN=default_path_length) :: c_tmp
570 INTEGER :: itmp
571 LOGICAL :: explicit_key, flag
572 REAL(kind=dp) :: tmax, tmin
573 REAL(kind=dp), DIMENSION(:), POINTER :: inp_temp
574 TYPE(section_vals_type), POINTER :: tmc_section
575
576 NULLIFY (tmc_section, inp_temp)
577
578 cpassert(ASSOCIATED(input))
579
580 tmc_env%tmc_comp_set%ana_on_the_fly = 0
581 tmc_section => section_vals_get_subs_vals(input, "MOTION%TMC%TMC_ANALYSIS")
582 CALL section_vals_get(tmc_section, explicit=flag)
583 IF (flag) THEN
584 tmc_env%tmc_comp_set%ana_on_the_fly = 1
585 END IF
586
587 tmc_section => section_vals_get_subs_vals(input, "MOTION%TMC")
588 CALL section_vals_get(tmc_section, explicit=flag)
589 cpassert(flag)
590
591 CALL section_vals_val_get(tmc_section, "PRINT_TEST_OUTPUT", l_val=tmc_env%params%print_test_output)
592
593 cpassert(ASSOCIATED(tmc_env%tmc_comp_set))
594 ! read the parameters for the computational setup
595 CALL section_vals_val_get(tmc_section, "GROUP_ENERGY_SIZE", i_val=tmc_env%tmc_comp_set%group_ener_size)
596 CALL section_vals_val_get(tmc_section, "GROUP_ENERGY_NR", i_val=tmc_env%tmc_comp_set%group_ener_nr)
597 CALL section_vals_val_get(tmc_section, "GROUP_CC_SIZE", i_val=tmc_env%tmc_comp_set%group_cc_size)
598 CALL section_vals_val_get(tmc_section, "GROUP_ANALYSIS_NR", i_val=itmp)
599 IF (tmc_env%tmc_comp_set%ana_on_the_fly .GT. 0) &
600 tmc_env%tmc_comp_set%ana_on_the_fly = itmp
601 IF (tmc_env%tmc_comp_set%ana_on_the_fly .GT. 1) &
602 CALL cp_abort(__location__, &
603 "analysing on the fly is up to now not supported for multiple cores. "// &
604 "Restart file witing for this case and temperature "// &
605 "distribution has to be solved.!.")
606 CALL section_vals_val_get(tmc_section, "RESULT_LIST_IN_MEMORY", l_val=tmc_env%params%USE_REDUCED_TREE)
607 ! swap the variable, because of oposit meaning
608 tmc_env%params%USE_REDUCED_TREE = .NOT. tmc_env%params%USE_REDUCED_TREE
609 CALL section_vals_val_get(tmc_section, "NR_TEMPERATURE", i_val=tmc_env%params%nr_temp)
610
611 ! stuff everyone needs to know
612 CALL section_vals_val_get(tmc_section, "NMC_MOVES%NMC_FILE_NAME", c_val=tmc_env%params%NMC_inp_file)
613 IF (tmc_env%params%NMC_inp_file .EQ. tmc_default_unspecified_name) THEN
614 ! file name keyword without file name
615 cpabort("no or a valid NMC input file has to be specified ")
616 ELSE IF (tmc_env%params%NMC_inp_file .EQ. "") THEN
617 ! no keyword
618 IF (tmc_env%tmc_comp_set%group_cc_size .GT. 0) &
619 CALL cp_warn(__location__, &
620 "The configurational groups are deactivated, "// &
621 "because no approximated energy input is specified.")
622 tmc_env%tmc_comp_set%group_cc_size = 0
623 ELSE
624 ! check file existence
625 INQUIRE (file=trim(tmc_env%params%NMC_inp_file), exist=flag, iostat=itmp)
626 IF (.NOT. flag .OR. itmp .NE. 0) &
627 cpabort("a valid NMC input file has to be specified")
628 END IF
629
630 CALL section_vals_val_get(tmc_section, "TEMPERATURE", r_vals=inp_temp)
631 IF (tmc_env%params%nr_temp .GT. 1 .AND. SIZE(inp_temp) .NE. 2) &
632 cpabort("specify each temperature, skip keyword NR_TEMPERATURE")
633 IF (tmc_env%params%nr_temp .EQ. 1) THEN
634 tmc_env%params%nr_temp = SIZE(inp_temp)
635 ALLOCATE (tmc_env%params%Temp(tmc_env%params%nr_temp))
636 tmc_env%params%Temp(:) = inp_temp(:)
637 ELSE
638 tmin = inp_temp(1)
639 tmax = inp_temp(2)
640 ALLOCATE (tmc_env%params%Temp(tmc_env%params%nr_temp))
641 tmc_env%params%Temp(1) = tmin
642 DO itmp = 2, SIZE(tmc_env%params%Temp)
643 tmc_env%params%Temp(itmp) = tmc_env%params%Temp(itmp - 1) + (tmax - tmin)/(SIZE(tmc_env%params%Temp) - 1.0_dp)
644 END DO
645 IF (any(tmc_env%params%Temp .LT. 0.0_dp)) &
646 CALL cp_abort(__location__, "The temperatures are negative. Should be specified using "// &
647 "TEMPERATURE {T_min} {T_max} and NR_TEMPERATURE {#temperatures}")
648 END IF
649
650 CALL section_vals_val_get(tmc_section, "TASK_TYPE", explicit=explicit_key)
651 IF (explicit_key) THEN
652 CALL section_vals_val_get(tmc_section, "TASK_TYPE", c_val=c_tmp)
653 SELECT CASE (trim(c_tmp))
654 CASE (trim(tmc_default_unspecified_name))
655 tmc_env%params%task_type = task_type_mc
656 CASE ("IDEAL_GAS")
657 tmc_env%params%task_type = task_type_ideal_gas
658 CASE DEFAULT
659 CALL cp_warn(__location__, &
660 'unknown TMC task type "'//trim(c_tmp)//'" specified. '// &
661 " Set to default.")
662 tmc_env%params%task_type = task_type_mc
663 END SELECT
664 END IF
665
666 END SUBROUTINE tmc_preread_input
667
668! **************************************************************************************************
669!> \brief read the tmc subsection from the input file
670!> \param input points to the tmc subsection in the input file
671!> \param tmc_env structure for storing all the tmc parameters
672!> \author Mandes 11.2012
673! **************************************************************************************************
674 SUBROUTINE tmc_read_input(input, tmc_env)
675 TYPE(section_vals_type), POINTER :: input
676 TYPE(tmc_env_type), POINTER :: tmc_env
677
678 INTEGER :: itmp
679 LOGICAL :: explicit, flag
680 REAL(kind=dp) :: r_tmp
681 REAL(kind=dp), DIMENSION(:), POINTER :: r_arr_tmp
682 TYPE(section_vals_type), POINTER :: tmc_section
683
684 NULLIFY (tmc_section)
685
686 cpassert(ASSOCIATED(input))
687
688 tmc_section => section_vals_get_subs_vals(input, "MOTION%TMC")
689 CALL section_vals_get(tmc_section, explicit=flag)
690 cpassert(flag)
691
692 ! only for the master
693 IF (tmc_env%tmc_comp_set%group_nr == 0) THEN
694 cpassert(ASSOCIATED(tmc_env%m_env))
695 ! the walltime input can be done as HH:MM:SS or just in seconds.
696 CALL cp2k_get_walltime(section=input, keyword_name="GLOBAL%WALLTIME", &
697 walltime=tmc_env%m_env%walltime)
698
699 CALL section_vals_val_get(tmc_section, "NUM_MC_ELEM", i_val=tmc_env%m_env%num_MC_elem)
700 CALL section_vals_val_get(tmc_section, "RND_DETERMINISTIC", i_val=tmc_env%m_env%rnd_init)
701 ! restarting
702 CALL section_vals_val_get(tmc_section, "RESTART_IN", c_val=tmc_env%m_env%restart_in_file_name)
703 IF (tmc_env%m_env%restart_in_file_name .EQ. tmc_default_unspecified_name) THEN
704 tmc_env%m_env%restart_in_file_name = tmc_default_restart_in_file_name
705 INQUIRE (file=tmc_env%m_env%restart_in_file_name, exist=flag)
706 IF (.NOT. flag) tmc_env%m_env%restart_in_file_name = ""
707 END IF
708 CALL section_vals_val_get(tmc_section, "RESTART_OUT", i_val=tmc_env%m_env%restart_out_step)
709 ! restart just at the end (lone keyword)
710 IF (tmc_env%m_env%restart_out_step .EQ. -9) THEN
711 tmc_env%m_env%restart_out_file_name = tmc_default_restart_out_file_name
712 tmc_env%m_env%restart_out_step = huge(tmc_env%m_env%restart_out_step)
713 END IF
714 IF (tmc_env%m_env%restart_out_step .LT. 0) &
715 CALL cp_abort(__location__, &
716 "Please specify a valid value for the frequency "// &
717 "to write restart files (RESTART_OUT #). "// &
718 "# > 0 to define the amount of Markov chain elements in between, "// &
719 "or 0 to deactivate the restart file writing. "// &
720 "Lonely keyword writes restart file only at the end of the run.")
721
722 CALL section_vals_val_get(tmc_section, "INFO_OUT_STEP_SIZE", i_val=tmc_env%m_env%info_out_step_size)
723 CALL section_vals_val_get(tmc_section, "DOT_TREE", c_val=tmc_env%params%dot_file_name)
724 CALL section_vals_val_get(tmc_section, "ALL_CONF_FILE_NAME", c_val=tmc_env%params%all_conf_file_name)
725 IF (tmc_env%params%dot_file_name .NE. "") tmc_env%params%DRAW_TREE = .true.
726
727 ! everything for the worker group
728 ELSE IF (tmc_env%tmc_comp_set%group_nr .NE. 0) THEN
729 cpassert(ASSOCIATED(tmc_env%w_env))
730 END IF
731
732 ! stuff everyone needs to know
733
734 ! the NMC_FILE_NAME is already read in tmc_preread_input
735 CALL section_vals_val_get(tmc_section, "ENERGY_FILE_NAME", c_val=tmc_env%params%energy_inp_file)
736 ! file name keyword without file name
737 IF (tmc_env%params%energy_inp_file .EQ. "") &
738 cpabort("a valid exact energy input file has to be specified ")
739 ! check file existence
740 INQUIRE (file=trim(tmc_env%params%energy_inp_file), exist=flag, iostat=itmp)
741 IF (.NOT. flag .OR. itmp .NE. 0) &
742 CALL cp_abort(__location__, "a valid exact energy input file has to be specified, "// &
743 trim(tmc_env%params%energy_inp_file)//" does not exist.")
744
745 CALL section_vals_val_get(tmc_section, "NUM_MV_ELEM_IN_CELL", i_val=tmc_env%params%nr_elem_mv)
746
747 CALL section_vals_val_get(tmc_section, "VOLUME_ISOTROPIC", l_val=tmc_env%params%v_isotropic)
748 CALL section_vals_val_get(tmc_section, "PRESSURE", r_val=tmc_env%params%pressure)
749 tmc_env%params%pressure = tmc_env%params%pressure/au2bar
750 CALL section_vals_val_get(tmc_section, "MOVE_CENTER_OF_MASS", l_val=tmc_env%params%mv_cen_of_mass)
751
752 CALL section_vals_val_get(tmc_section, "SUB_BOX", r_vals=r_arr_tmp)
753 IF (SIZE(r_arr_tmp) .GT. 1) THEN
754 IF (SIZE(r_arr_tmp) .NE. tmc_env%params%dim_per_elem) &
755 cpabort("The entered sub box sizes does not fit in number of dimensions.")
756 IF (any(r_arr_tmp .LE. 0.0_dp)) &
757 cpabort("The entered sub box lengths should be greater than 0.")
758 DO itmp = 1, SIZE(tmc_env%params%sub_box_size)
759 tmc_env%params%sub_box_size(itmp) = r_arr_tmp(itmp)/au2a
760 END DO
761 ELSE IF (r_arr_tmp(1) .GT. 0.0_dp) THEN
762 r_tmp = r_arr_tmp(1)/au2a
763 tmc_env%params%sub_box_size(:) = r_tmp
764 END IF
765
766 ! read all the distinct moves
767 CALL read_init_move_types(tmc_params=tmc_env%params, &
768 tmc_section=tmc_section)
769
770 CALL section_vals_val_get(tmc_section, "ESIMATE_ACC_PROB", l_val=tmc_env%params%esimate_acc_prob)
771 CALL section_vals_val_get(tmc_section, "SPECULATIVE_CANCELING", l_val=tmc_env%params%SPECULATIVE_CANCELING)
772 CALL section_vals_val_get(tmc_section, "USE_SCF_ENERGY_INFO", l_val=tmc_env%params%use_scf_energy_info)
773 ! printing
774 CALL section_vals_val_get(tmc_section, "PRINT_ONLY_ACC", l_val=tmc_env%params%print_only_diff_conf)
775 CALL section_vals_val_get(tmc_section, "PRINT_COORDS", l_val=tmc_env%params%print_trajectory)
776 CALL section_vals_val_get(tmc_section, "PRINT_DIPOLE", explicit=explicit)
777 IF (explicit) &
778 CALL section_vals_val_get(tmc_section, "PRINT_DIPOLE", l_val=tmc_env%params%print_dipole)
779 CALL section_vals_val_get(tmc_section, "PRINT_FORCES", explicit=explicit)
780 IF (explicit) &
781 CALL section_vals_val_get(tmc_section, "PRINT_FORCES", l_val=tmc_env%params%print_forces)
782 CALL section_vals_val_get(tmc_section, "PRINT_CELL", explicit=explicit)
783 IF (explicit) &
784 CALL section_vals_val_get(tmc_section, "PRINT_CELL", l_val=tmc_env%params%print_cell)
785 CALL section_vals_val_get(tmc_section, "PRINT_ENERGIES", l_val=tmc_env%params%print_energies)
786
787 END SUBROUTINE tmc_read_input
788
789! **************************************************************************************************
790!> \brief creates a new para environment for tmc
791!> \param tmc_comp_set structure with parameters for computational setup
792!> \param para_env the old parallel environment
793!> \param ana_on_the_fly ...
794!> \param success ...
795!> \author Mandes 11.2012
796! **************************************************************************************************
797 SUBROUTINE tmc_redistributing_cores(tmc_comp_set, para_env, ana_on_the_fly, &
798 success)
799 TYPE(tmc_comp_set_type), POINTER :: tmc_comp_set
800 TYPE(mp_para_env_type), POINTER :: para_env
801 INTEGER :: ana_on_the_fly
802 LOGICAL :: success
803
804 INTEGER :: cc_group, cc_group_rank, master_ana_group, master_ana_rank, &
805 master_first_e_worker_g, master_first_e_worker_r, master_worker_group, &
806 master_worker_rank, my_mpi_undefined, total_used
807 LOGICAL :: flag, master
808
809 cpassert(ASSOCIATED(tmc_comp_set))
810 cpassert(ASSOCIATED(para_env))
811
812 ! colors and positions for new communicators
813 ! variables for printing
814 tmc_comp_set%group_nr = -1
815 my_mpi_undefined = para_env%num_pe + 10000 !HUGE(my_mpi_undefined)! mp_undefined
816 master_worker_group = my_mpi_undefined
817 master_worker_rank = -1
818 cc_group = my_mpi_undefined
819 cc_group_rank = -1
820 master_first_e_worker_g = my_mpi_undefined
821 master_first_e_worker_r = -1
822 master_ana_group = my_mpi_undefined
823 master_ana_rank = -1
824
825 master = .false.
826 flag = .false.
827 success = .true.
828
829 IF (para_env%num_pe .LE. 1) THEN
830 cpwarn("TMC need at least 2 cores (one for master, one for worker)")
831 success = .false.
832 ELSE
833 ! check if there are enougth cores available
834 IF (tmc_comp_set%group_ener_size*tmc_comp_set%group_ener_nr .GT. (para_env%num_pe - 1)) THEN
835 cpwarn("The selected energy group size is too huge. ")
836 END IF
837 IF (flag) THEN
838 tmc_comp_set%group_ener_nr = int((para_env%num_pe - 1)/ &
839 REAL(tmc_comp_set%group_ener_size, kind=dp))
840 IF (tmc_comp_set%group_ener_nr .LT. 1) THEN
841 cpwarn("The selected energy group size is too huge. ")
842 END IF
843 IF (flag) success = .false.
844 END IF
845
846 ! set the amount of configurational change worker groups
847 tmc_comp_set%group_cc_nr = 0
848 IF (tmc_comp_set%group_cc_size .GT. 0) THEN
849 tmc_comp_set%group_cc_nr = int((para_env%num_pe - 1 - tmc_comp_set%ana_on_the_fly &
850 - tmc_comp_set%group_ener_size*tmc_comp_set%group_ener_nr)/ &
851 REAL(tmc_comp_set%group_cc_size, kind=dp))
852
853 IF (tmc_comp_set%group_cc_nr .LT. 1) &
854 CALL cp_warn(__location__, &
855 "There are not enougth cores left for creating groups for configurational change.")
856 IF (flag) success = .false.
857 END IF
858
859 total_used = tmc_comp_set%group_ener_size*tmc_comp_set%group_ener_nr + &
860 tmc_comp_set%group_cc_size*tmc_comp_set%group_cc_nr + &
861 tmc_comp_set%ana_on_the_fly
862 IF (para_env%num_pe - 1 .GT. total_used) THEN
863 cpwarn(" mpi ranks are unused, but can be used for analysis.")
864 END IF
865
866 ! determine the master node
867 IF (para_env%mepos == para_env%num_pe - 1) THEN
868 master = .true.
869 master_worker_group = para_env%num_pe + 3 ! belong to master_worker_comm
870 master_worker_rank = 0 ! rank in m_w_comm
871 master_first_e_worker_g = para_env%num_pe + 3 ! belong to master_first_energy_worker_comm
872 master_first_e_worker_r = 0
873 tmc_comp_set%group_nr = 0 !para_env%num_pe +3
874 master_ana_group = para_env%num_pe + 4
875 master_ana_rank = 0
876 ELSE
877 ! energy calculation groups
878 IF (para_env%mepos .LT. tmc_comp_set%group_ener_size*tmc_comp_set%group_ener_nr) THEN
879 tmc_comp_set%group_nr = int(para_env%mepos/tmc_comp_set%group_ener_size) + 1 ! assign to groups
880 ! master of worker group
881 IF (modulo(para_env%mepos, tmc_comp_set%group_ener_size) .EQ. 0) THEN ! tmc_comp_set%group_nr masters
882 master_worker_group = para_env%num_pe + 3 ! belong to master_worker_comm
883 master_worker_rank = tmc_comp_set%group_nr ! rank in m_w_comm
884 IF (master_worker_rank .EQ. 1) THEN
885 master_first_e_worker_g = para_env%num_pe + 3 ! belong to master_first_energy_worker_comm
886 master_first_e_worker_r = 1
887 END IF
888 END IF
889 cc_group = tmc_comp_set%group_nr
890 cc_group_rank = para_env%mepos - &
891 (tmc_comp_set%group_nr - 1)*tmc_comp_set%group_ener_size ! rank in worker group
892
893 ! configurational change groups
894 ELSE IF (para_env%mepos .LT. (tmc_comp_set%group_ener_size*tmc_comp_set%group_ener_nr + &
895 tmc_comp_set%group_cc_size*tmc_comp_set%group_cc_nr)) THEN
896 cc_group_rank = para_env%mepos - tmc_comp_set%group_ener_size*tmc_comp_set%group_ener_nr ! temporary
897 tmc_comp_set%group_nr = tmc_comp_set%group_ener_nr + 1 + int(cc_group_rank/tmc_comp_set%group_cc_size)
898 cc_group = tmc_comp_set%group_nr
899 ! master of worker group
900 IF (modulo(cc_group_rank, tmc_comp_set%group_cc_size) .EQ. 0) THEN ! tmc_comp_set%group_nr masters
901 master_worker_group = para_env%num_pe + 3 ! belong to master_worker_comm
902 master_worker_rank = tmc_comp_set%group_nr ! rank in m_w_comm
903 END IF
904 !cc_group_rank = cc_group_rank-(tmc_comp_set%group_nr-1)*tmc_comp_set%group_cc_size ! rank in worker group
905 cc_group_rank = modulo(cc_group_rank, tmc_comp_set%group_cc_size) ! rank in worker group
906 ELSE
907 ! not used cores
908 ! up to now we use just one core for doing the analysis
909 IF (para_env%mepos .EQ. para_env%num_pe - 2) THEN
910 tmc_comp_set%group_nr = para_env%mepos - (para_env%num_pe - 1) ! negative
911 cpassert(tmc_comp_set%group_nr .LT. 0)
912 IF (para_env%mepos .GE. para_env%num_pe - 1 - ana_on_the_fly) THEN
913 master_ana_group = para_env%num_pe + 4
914 master_ana_rank = -tmc_comp_set%group_nr
915 END IF
916 END IF
917 END IF
918 END IF
919
920 IF (success) THEN
921 ! -- splitting communicators
922 ! worker intern communication
923 ALLOCATE (tmc_comp_set%para_env_sub_group)
924 CALL tmc_comp_set%para_env_sub_group%from_split(para_env, cc_group, cc_group_rank)
925 ! not the unused cores
926 IF (cc_group_rank < 0) THEN
927 CALL tmc_comp_set%para_env_sub_group%free()
928 DEALLOCATE (tmc_comp_set%para_env_sub_group)
929 END IF
930
931 ! worker master communication
932 ALLOCATE (tmc_comp_set%para_env_m_w)
933 CALL tmc_comp_set%para_env_m_w%from_split(para_env, master_worker_group, master_worker_rank)
934 ! not the unused cores
935 IF (master_worker_rank < 0) THEN
936 CALL tmc_comp_set%para_env_m_w%free()
937 DEALLOCATE (tmc_comp_set%para_env_m_w)
938 END IF
939
940 ! communicator only for first energy worker master and global master
941 ALLOCATE (tmc_comp_set%para_env_m_first_w)
942 CALL tmc_comp_set%para_env_m_first_w%from_split(para_env, master_first_e_worker_g, master_first_e_worker_r)
943 ! not the unused cores
944 IF (master_first_e_worker_r < 0) THEN
945 CALL tmc_comp_set%para_env_m_first_w%free()
946 DEALLOCATE (tmc_comp_set%para_env_m_first_w)
947 END IF
948
949 ! communicator only for analysis worker and global master
950 ALLOCATE (tmc_comp_set%para_env_m_ana)
951 CALL tmc_comp_set%para_env_m_ana%from_split(para_env, master_ana_group, master_ana_rank)
952 IF (master_ana_rank < 0) THEN
953 CALL tmc_comp_set%para_env_m_ana%free()
954 DEALLOCATE (tmc_comp_set%para_env_m_ana)
955 END IF
956
957 ! communicator for master only to handle external control
958 master_ana_group = my_mpi_undefined
959 master_ana_rank = -1
960 IF (master) THEN
961 master_ana_group = 1
962 master_ana_rank = 1
963 END IF
964 ALLOCATE (tmc_comp_set%para_env_m_only)
965 CALL tmc_comp_set%para_env_m_only%from_split(para_env, master_ana_group, master_ana_rank)
966 IF (master_ana_rank < 0) THEN
967 CALL tmc_comp_set%para_env_m_only%free()
968 DEALLOCATE (tmc_comp_set%para_env_m_only)
969 END IF
970 END IF
971 END IF
972 END SUBROUTINE tmc_redistributing_cores
973
974! **************************************************************************************************
975!> \brief prints the most important parameters used for TMC
976!> \param tmc_env tructure with parameters for TMC
977!> \author Mandes 11.2012
978! **************************************************************************************************
979 SUBROUTINE tmc_print_params(tmc_env)
980 TYPE(tmc_env_type), POINTER :: tmc_env
981
982 CHARACTER(LEN=*), PARAMETER :: fmt_my = '(T2,A,"| ",A,T41,A40)', plabel = "TMC"
983
984 CHARACTER(LEN=80) :: c_tmp, fmt_tmp
985 INTEGER :: file_nr
986
987 cpassert(ASSOCIATED(tmc_env))
988 cpassert(ASSOCIATED(tmc_env%tmc_comp_set))
989 ! only the master prints out
990 IF (tmc_env%tmc_comp_set%group_nr == 0) THEN
991 file_nr = tmc_env%m_env%io_unit
992 cpassert(ASSOCIATED(tmc_env%tmc_comp_set%para_env_m_w))
993 cpassert(ASSOCIATED(tmc_env%m_env))
994
995 CALL m_flush(file_nr)
996 WRITE (file_nr, *)
997
998 WRITE (unit=file_nr, fmt="(/,T2,A)") repeat("-", 79)
999 WRITE (unit=file_nr, fmt="(T2,A,T80,A)") "-", "-"
1000 WRITE (unit=file_nr, fmt="(T2,A,T35,A,T80,A)") "-", "TMC setting", "-"
1001 WRITE (unit=file_nr, fmt="(T2,A,T80,A)") "-", "-"
1002 WRITE (unit=file_nr, fmt="(T2,A)") repeat("-", 79)
1003
1004 WRITE (unit=file_nr, fmt="(T2,A,T35,A,T80,A)") "-", "distribution of cores", "-"
1005 WRITE (file_nr, fmt=fmt_my) plabel, "number of all working groups ", &
1006 cp_to_string(tmc_env%tmc_comp_set%para_env_m_w%num_pe - 1)
1007 WRITE (file_nr, fmt=fmt_my) plabel, "number of groups (ener|cc)", &
1008 cp_to_string(tmc_env%tmc_comp_set%group_ener_nr)//" | "// &
1009 cp_to_string(tmc_env%tmc_comp_set%group_cc_nr)
1010 WRITE (file_nr, fmt=fmt_my) plabel, "cores per group (ener|cc) ", &
1011 cp_to_string(tmc_env%tmc_comp_set%group_ener_size)//" | "// &
1012 cp_to_string(tmc_env%tmc_comp_set%group_cc_size)
1013 IF (ASSOCIATED(tmc_env%tmc_comp_set%para_env_m_ana)) &
1014 WRITE (file_nr, fmt=fmt_my) plabel, "Analysis groups ", &
1015 cp_to_string(tmc_env%tmc_comp_set%para_env_m_ana%num_pe - 1)
1016 IF (SIZE(tmc_env%params%Temp(:)) .LE. 7) THEN
1017 WRITE (fmt_tmp, *) '(T2,A,"| ",A,T25,A56)'
1018 c_tmp = ""
1019 WRITE (c_tmp, fmt="(1000F8.2)") tmc_env%params%Temp(:)
1020 WRITE (file_nr, fmt=fmt_tmp) plabel, "Temperature(s) [K]", trim(c_tmp)
1021 ELSE
1022 WRITE (file_nr, fmt='(A,1000F8.2)') " "//plabel//"| Temperature(s) [K]", &
1023 tmc_env%params%Temp(:)
1024 END IF
1025 WRITE (file_nr, fmt=fmt_my) plabel, "# of Monte Carlo Chain elements: ", &
1026 cp_to_string(tmc_env%m_env%num_MC_elem)
1027 WRITE (file_nr, fmt=fmt_my) plabel, "exact potential input file:", &
1028 trim(tmc_env%params%energy_inp_file)
1029 IF (tmc_env%params%NMC_inp_file .NE. "") &
1030 WRITE (file_nr, fmt=fmt_my) plabel, "approximate potential input file:", &
1031 trim(tmc_env%params%NMC_inp_file)
1032 IF (any(tmc_env%params%sub_box_size .GT. 0.0_dp)) THEN
1033 WRITE (fmt_tmp, *) '(T2,A,"| ",A,T25,A56)'
1034 c_tmp = ""
1035 WRITE (c_tmp, fmt="(1000F8.2)") tmc_env%params%sub_box_size(:)*au2a
1036 WRITE (file_nr, fmt=fmt_tmp) plabel, "Sub box size [A]", trim(c_tmp)
1037 END IF
1038 IF (tmc_env%params%pressure .GT. 0.0_dp) &
1039 WRITE (file_nr, fmt=fmt_my) plabel, "Pressure [bar]: ", &
1040 cp_to_string(tmc_env%params%pressure*au2bar)
1041 WRITE (file_nr, fmt=fmt_my) plabel, "Numbers of atoms/molecules moved "
1042 WRITE (file_nr, fmt=fmt_my) plabel, " within one conf. change", &
1043 cp_to_string(tmc_env%params%nr_elem_mv)
1044 WRITE (unit=file_nr, fmt="(/,T2,A)") repeat("-", 79)
1045 END IF
1046
1047 END SUBROUTINE tmc_print_params
1048
1049END MODULE
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:120
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:308
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:119
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:717
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:423
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:515
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:1171
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:962
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:568
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:458
header::tmc_header
subroutine, public tmc_header(iw)
...
Definition header.F:435
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:731
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:704
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:1047
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:53
machine::m_flush
subroutine, public m_flush(lunit)
flushes units if the &GLOBAL flag is set accordingly
Definition machine.F:130
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:366
tmc_analysis::finalize_tmc_analysis
subroutine, public finalize_tmc_analysis(ana_env)
call all the necessarry analysis printing routines
Definition tmc_analysis.F:587
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:633
tmc_analysis::analysis_init
subroutine, public analysis_init(ana_env, nr_dim)
initialize all the necessarry analysis structures
Definition tmc_analysis.F:204
tmc_analysis::analysis_restart_print
subroutine, public analysis_restart_print(ana_env)
print analysis restart file
Definition tmc_analysis.F:269
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:211
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:407
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:427
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:348
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:342
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:250
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:309
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:370
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:767
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:815
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:763
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