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tmc_worker.F
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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 module contains the worker routine handling the communication and
10!> the calculation / creation of the configurations
11!> - WORKER these are all TMC cores, instead of master core
12!> and maybe some idle cores
13!> - divided in groups, in every group exists group master
14!> - there can be two kind of groups, one for exact energy calculation
15!> and one calculating configurational change using an approximate
16!> potential
17!> - Algorithm:
18!> - group master receive messages and decide what to do,
19!> - (if nessesary) broadcast of working task
20!> to all other group members (needed for parallel CP2K)
21!> - process task, calculations of energy or configurational change
22!> - result, exist on group master, sent to master core
23!> Communication structure (master->worker, worker->master):
24!> - message structure is defined in TMC message module
25!> \par History
26!> 11.2012 created [Mandes Schoenherr]
27!> \author Mandes
28! **************************************************************************************************
29
30MODULE tmc_worker
31 USE cell_methods, ONLY: init_cell
32 USE cell_types, ONLY: cell_copy,&
33 cell_type
34 USE cp_external_control, ONLY: set_external_comm
35 USE cp_log_handling, ONLY: cp_to_string
36 USE cp_result_methods, ONLY: cp_results_erase,&
37 put_results
38 USE cp_result_types, ONLY: cp_result_type
39 USE cp_subsys_types, ONLY: cp_subsys_get,&
40 cp_subsys_type
41 USE f77_interface, ONLY: f_env_get_from_id,&
42 f_env_type,&
43 get_natom,&
44 get_pos,&
45 get_result_r1
46 USE force_env_types, ONLY: force_env_get,&
47 force_env_get_natom
48 USE kinds, ONLY: default_string_length,&
49 dp
50 USE message_passing, ONLY: mp_comm_type,&
51 mp_para_env_type
52 USE molecule_list_types, ONLY: molecule_list_type
53 USE particle_list_types, ONLY: particle_list_type
54 USE tmc_analysis, ONLY: analysis_init,&
55 analysis_restart_print,&
56 analysis_restart_read,&
57 analyze_file_configurations,&
58 do_tmc_analysis,&
59 finalize_tmc_analysis
60 USE tmc_analysis_types, ONLY: tmc_ana_list_type
61 USE tmc_calculations, ONLY: calc_potential_energy
62 USE tmc_messages, ONLY: bcast_group,&
63 check_if_group_master,&
64 communicate_atom_types,&
65 master_comm_id,&
66 recv_msg,&
67 send_msg,&
68 stop_whole_group,&
69 tmc_message
70 USE tmc_move_handle, ONLY: clear_move_probs,&
71 prob_update,&
72 select_random_move_type
73 USE tmc_move_types, ONLY: mv_type_md,&
74 mv_type_nmc_moves
75 USE tmc_moves, ONLY: change_pos
76 USE tmc_stati, ONLY: &
77 tmc_canceling_message, tmc_canceling_receipt, tmc_status_calculating, tmc_status_failed, &
78 tmc_status_stop_receipt, tmc_status_wait_for_new_task, tmc_status_worker_init, &
79 tmc_stat_analysis_request, tmc_stat_analysis_result, tmc_stat_approx_energy_request, &
80 tmc_stat_approx_energy_result, tmc_stat_energy_request, tmc_stat_energy_result, &
81 tmc_stat_init_analysis, tmc_stat_md_request, tmc_stat_md_result, tmc_stat_nmc_request, &
82 tmc_stat_nmc_result, tmc_stat_scf_step_ener_receive, tmc_stat_start_conf_request, &
83 tmc_stat_start_conf_result, task_type_mc, task_type_ideal_gas
84 USE tmc_tree_acceptance, ONLY: acceptance_check
85 USE tmc_tree_build, ONLY: allocate_new_sub_tree_node,&
86 deallocate_sub_tree_node
87 USE tmc_tree_types, ONLY: tree_type
88 USE tmc_types, ONLY: allocate_tmc_atom_type,&
89 tmc_atom_type,&
90 tmc_env_type,&
91 tmc_param_type
92#include "../base/base_uses.f90"
93
94 IMPLICIT NONE
95
96 PRIVATE
97
98 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'tmc_worker'
99
100 PUBLIC :: do_tmc_worker
101 PUBLIC :: get_initial_conf, get_atom_kinds_and_cell
102
103 INTEGER, PARAMETER :: DEBUG = 0
104
105CONTAINS
106
107! **************************************************************************************************
108!> \brief worker get tasks form master and fulfill them
109!> \param tmc_env structure for storing all the tmc parameters
110!> \param ana_list ...
111!> \author Mandes 11.2012
112! **************************************************************************************************
113 SUBROUTINE do_tmc_worker(tmc_env, ana_list)
114 TYPE(tmc_env_type), POINTER :: tmc_env
115 TYPE(tmc_ana_list_type), DIMENSION(:), OPTIONAL, &
116 POINTER :: ana_list
117
118 CHARACTER(LEN=*), PARAMETER :: routinen = 'do_tmc_worker'
119
120 CHARACTER(LEN=default_string_length) :: c_tmp
121 INTEGER :: calc_stat, handle, i1, i2, ierr, itmp, &
122 num_dim, work_stat
123 INTEGER, DIMENSION(:), POINTER :: ana_restart_conf
124 LOGICAL :: flag, master
125 TYPE(mp_para_env_type), POINTER :: para_env_m_w
126 TYPE(tree_type), POINTER :: conf
127
128 master = .false.
129 i1 = -1
130 i2 = -1
131 NULLIFY (conf, para_env_m_w, ana_restart_conf)
132
133 cpassert(ASSOCIATED(tmc_env))
134
135 ! start the timing
136 CALL timeset(routinen, handle)
137
138 ! initialize
139 IF (tmc_env%tmc_comp_set%group_nr > 0) THEN
140 cpassert(ASSOCIATED(tmc_env%tmc_comp_set%para_env_sub_group))
141 IF (tmc_env%w_env%env_id_ener > 0) THEN
142 itmp = tmc_env%w_env%env_id_ener
143 ELSE
144 itmp = tmc_env%w_env%env_id_approx
145 END IF
146
147 CALL get_atom_kinds_and_cell(env_id=itmp, &
148 atoms=tmc_env%params%atoms, cell=tmc_env%params%cell)
149 para_env_m_w => tmc_env%tmc_comp_set%para_env_m_w
150 master = check_if_group_master(tmc_env%tmc_comp_set%para_env_sub_group)
151 ELSE
152 ! analysis group
153 cpassert(ASSOCIATED(tmc_env%tmc_comp_set%para_env_m_ana))
154 para_env_m_w => tmc_env%tmc_comp_set%para_env_m_ana
155 master = .true.
156 END IF
157
158 !-- GROUP MASTER only --------------
159 ! get messages from master and handle them
160 IF (master) THEN
161 ! NOT the analysis group
162 IF (tmc_env%tmc_comp_set%group_nr > 0) THEN
163 IF (tmc_env%w_env%env_id_ener > 0) THEN
164 itmp = tmc_env%w_env%env_id_ener
165 ELSE
166 itmp = tmc_env%w_env%env_id_approx
167 END IF
168 ! set the communicator in the external control for receiving exit tags
169 ! and sending additional information (e.g. the intermediate scf energies)
170 IF (tmc_env%params%use_scf_energy_info) THEN
171 CALL set_intermediate_info_comm(env_id=itmp, &
172 comm=tmc_env%tmc_comp_set%para_env_m_w)
173 END IF
174 IF (tmc_env%params%SPECULATIVE_CANCELING) THEN
175 CALL set_external_comm(comm=tmc_env%tmc_comp_set%para_env_m_w, &
176 in_external_master_id=master_comm_id, &
177 in_exit_tag=tmc_canceling_message)
178 END IF
179 END IF
180 !-- WORKING LOOP --!
181 master_work_time: DO
182 work_stat = tmc_status_wait_for_new_task
183 ! -- receive message from master
184 ! check for new task (wait for it)
185 itmp = master_comm_id
186 CALL tmc_message(msg_type=work_stat, send_recv=recv_msg, &
187 dest=itmp, &
188 para_env=para_env_m_w, &
189 result_count=ana_restart_conf, &
190 tmc_params=tmc_env%params, elem=conf)
191
192 IF (debug >= 1 .AND. work_stat /= tmc_status_wait_for_new_task) THEN
193 WRITE (tmc_env%w_env%io_unit, *) "worker: group master of group ", &
194 tmc_env%tmc_comp_set%group_nr, "got task ", work_stat
195 END IF
196 calc_stat = tmc_status_calculating
197 SELECT CASE (work_stat)
198 CASE (tmc_status_wait_for_new_task)
199 CASE (tmc_status_worker_init)
200 CALL init_cell(cell=tmc_env%params%cell)
201 itmp = bcast_group
202 CALL tmc_message(msg_type=work_stat, send_recv=send_msg, &
203 dest=itmp, &
204 para_env=tmc_env%tmc_comp_set%para_env_sub_group, &
205 tmc_params=tmc_env%params)
206 CASE (tmc_canceling_message)
207 work_stat = tmc_canceling_receipt
208 itmp = master_comm_id
209 CALL tmc_message(msg_type=work_stat, send_recv=send_msg, &
210 dest=itmp, &
211 para_env=para_env_m_w, &
212 tmc_params=tmc_env%params)
213 CASE (tmc_status_failed)
214 IF (debug >= 1) THEN
215 WRITE (tmc_env%w_env%io_unit, *) "master worker of group", &
216 tmc_env%tmc_comp_set%group_nr, " exit work time."
217 END IF
218 EXIT master_work_time
219 !-- group master read the CP2K input file, and write data to master
220 CASE (tmc_stat_start_conf_request)
221 IF (tmc_env%w_env%env_id_ener > 0) THEN
222 itmp = tmc_env%w_env%env_id_ener
223 ELSE
224 itmp = tmc_env%w_env%env_id_approx
225 END IF
226 CALL get_initial_conf(tmc_params=tmc_env%params, init_conf=conf, &
227 env_id=itmp)
228 ! send start configuration back to master
229 work_stat = tmc_stat_start_conf_result
230 itmp = master_comm_id
231 CALL tmc_message(msg_type=work_stat, send_recv=send_msg, &
232 dest=itmp, &
233 para_env=para_env_m_w, &
234 tmc_params=tmc_env%params, elem=conf, &
235 wait_for_message=.true.)
236
237 IF (ASSOCIATED(tmc_env%tmc_comp_set%para_env_m_first_w)) THEN
238 CALL communicate_atom_types(atoms=tmc_env%params%atoms, &
239 source=1, &
240 para_env=tmc_env%tmc_comp_set%para_env_m_first_w)
241 END IF
242 !-- calculate the approximate energy
243 CASE (tmc_stat_approx_energy_request)
244 cpassert(tmc_env%w_env%env_id_approx > 0)
245 itmp = bcast_group
246 !-- DISTRIBUTING WORK (group master) to all other group members
247 CALL tmc_message(msg_type=work_stat, send_recv=send_msg, &
248 dest=itmp, &
249 para_env=tmc_env%tmc_comp_set%para_env_sub_group, &
250 tmc_params=tmc_env%params, elem=conf)
251 CALL calc_potential_energy(conf=conf, &
252 env_id=tmc_env%w_env%env_id_approx, &
253 exact_approx_pot=.false., &
254 tmc_env=tmc_env)
255 work_stat = tmc_stat_approx_energy_result
256 itmp = master_comm_id
257 CALL tmc_message(msg_type=work_stat, send_recv=send_msg, &
258 dest=itmp, &
259 para_env=para_env_m_w, &
260 tmc_params=tmc_env%params, elem=conf)
261 ! -- Nested Monte Carlo routines
262 CASE (tmc_stat_md_request, tmc_stat_nmc_request)
263 CALL clear_move_probs(tmc_env%params%nmc_move_types)
264 itmp = bcast_group
265 CALL tmc_message(msg_type=work_stat, send_recv=send_msg, &
266 dest=itmp, &
267 para_env=tmc_env%tmc_comp_set%para_env_sub_group, &
268 tmc_params=tmc_env%params, elem=conf)
269 !-- collective calculation for MD/NMC steps
270 IF (work_stat == tmc_stat_nmc_request) THEN
271 !-- calculate MD steps, in case of 2 different potentials do nested Monte Carlo
272 CALL nested_markov_chain_mc(conf=conf, &
273 env_id=tmc_env%w_env%env_id_approx, &
274 tmc_env=tmc_env, calc_status=calc_stat)
275 ELSE IF (work_stat == tmc_stat_md_request) THEN
276 !TODO Hybrid MC routine
277 cpabort("there is no Hybrid MC implemented yet.")
278
279 ELSE
280 cpabort("unknown task type for workers.")
281 END IF
282 !-- in case of cancelation send receipt
283 itmp = master_comm_id
284 CALL tmc_message(msg_type=calc_stat, send_recv=recv_msg, &
285 dest=itmp, &
286 para_env=para_env_m_w, &
287 tmc_params=tmc_env%params, &
288 success=flag)
289 SELECT CASE (calc_stat)
290 CASE (tmc_status_calculating)
291 SELECT CASE (work_stat)
292 CASE (tmc_stat_md_request)
293 work_stat = tmc_stat_md_result
294 CASE (tmc_stat_nmc_request)
295 work_stat = tmc_stat_nmc_result
296 CASE DEFAULT
297 CALL cp_abort(__location__, &
298 "unknown work status after possible NMC subgroup "// &
299 "cancelation, work_stat="//cp_to_string(work_stat))
300 END SELECT
301 CASE (tmc_canceling_message)
302 work_stat = tmc_canceling_receipt
303 CASE DEFAULT
304 CALL cp_abort(__location__, &
305 "unknown calc status before sending NMC result "// &
306 cp_to_string(calc_stat))
307 END SELECT
308 ! send message back to master
309 itmp = master_comm_id
310 CALL tmc_message(msg_type=work_stat, send_recv=send_msg, &
311 dest=itmp, &
312 para_env=para_env_m_w, &
313 tmc_params=tmc_env%params, elem=conf)
314 CASE (tmc_stat_energy_request)
315 cpassert(tmc_env%w_env%env_id_ener > 0)
316 !-- DISTRIBUTING WORK (group master) to all other group members
317 itmp = bcast_group
318 CALL tmc_message(msg_type=work_stat, send_recv=send_msg, &
319 dest=itmp, &
320 para_env=tmc_env%tmc_comp_set%para_env_sub_group, &
321 tmc_params=tmc_env%params, elem=conf)
322
323 CALL calc_potential_energy(conf=conf, &
324 env_id=tmc_env%w_env%env_id_ener, &
325 exact_approx_pot=.true., &
326 tmc_env=tmc_env)
327 !-- in case of cancelation send receipt
328 flag = .false.
329 itmp = master_comm_id
330 CALL tmc_message(msg_type=calc_stat, send_recv=recv_msg, &
331 dest=itmp, &
332 para_env=para_env_m_w, &
333 tmc_params=tmc_env%params, success=flag)
334 SELECT CASE (calc_stat)
335 CASE (tmc_status_calculating)
336 SELECT CASE (work_stat)
337 CASE (tmc_stat_energy_request)
338 work_stat = tmc_stat_energy_result
339 !-- if nessesary get the exact dipoles (for e.g. quantum potential)
340 IF (tmc_env%params%print_dipole) THEN
341 c_tmp = "[DIPOLE]"
342 CALL get_result_r1(env_id=tmc_env%w_env%env_id_ener, &
343 description=c_tmp, n=3, result=conf%dipole, &
344 res_exist=flag, ierr=ierr)
345 IF (.NOT. flag) tmc_env%params%print_dipole = .false.
346 ! TODO maybe let run with the changed option, but inform user properly
347 IF (.NOT. flag) THEN
348 CALL cp_abort(__location__, &
349 "TMC: The requested dipoles are not porvided by the "// &
350 "force environment.")
351 END IF
352 END IF
353 CASE DEFAULT
354 CALL cp_abort(__location__, &
355 "energy worker should handle unknown stat "// &
356 cp_to_string(work_stat))
357 END SELECT
358 CASE (tmc_canceling_message)
359 work_stat = tmc_canceling_receipt
360 CASE DEFAULT
361 CALL cp_abort(__location__, &
362 "worker while energy calc is in unknown state "// &
363 cp_to_string(work_stat))
364 END SELECT
365
366 !-- send information back to master
367 IF (debug >= 1) THEN
368 WRITE (tmc_env%w_env%io_unit, *) "worker group ", &
369 tmc_env%tmc_comp_set%group_nr, &
370 "calculations done, send result energy", conf%potential
371 END IF
372 itmp = master_comm_id
373 CALL tmc_message(msg_type=work_stat, send_recv=send_msg, &
374 dest=itmp, &
375 para_env=para_env_m_w, &
376 tmc_params=tmc_env%params, elem=conf)
377 CASE (tmc_stat_init_analysis)
378 cpassert(ASSOCIATED(ana_restart_conf))
379 cpassert(SIZE(ana_restart_conf) == tmc_env%params%nr_temp)
380 cpassert(PRESENT(ana_list))
381 cpassert(ASSOCIATED(ana_list))
382 itmp = master_comm_id
383 CALL communicate_atom_types(atoms=tmc_env%params%atoms, &
384 source=itmp, para_env=tmc_env%tmc_comp_set%para_env_m_ana)
385
386 num_dim = SIZE(conf%pos)
387 DO itmp = 1, tmc_env%params%nr_temp
388 ! do not forget to nullify the pointer at the end, deallcoated at tmc_env%params
389 ana_list(itmp)%temp%temperature = tmc_env%params%Temp(itmp)
390 ana_list(itmp)%temp%atoms => tmc_env%params%atoms
391 ana_list(itmp)%temp%cell => tmc_env%params%cell
392! ana_list(itmp)%temp%io_unit = tmc_env%w_env%io_unit
393
394 CALL analysis_init(ana_env=ana_list(itmp)%temp, nr_dim=num_dim)
395 ana_list(itmp)%temp%print_test_output = tmc_env%params%print_test_output
396 IF (.NOT. ASSOCIATED(conf)) THEN
397 CALL allocate_new_sub_tree_node(tmc_params=tmc_env%params, &
398 next_el=conf, nr_dim=num_dim)
399 END IF
400 CALL analysis_restart_read(ana_env=ana_list(itmp)%temp, &
401 elem=conf)
402 !check if we have the read the file
403 flag = .false.
404 IF ((.NOT. ASSOCIATED(ana_list(itmp)%temp%last_elem)) .AND. &
405 ana_restart_conf(itmp) > 0) THEN
406 flag = .true.
407 i1 = 0
408 i2 = ana_restart_conf(itmp)
409 CALL cp_warn(__location__, &
410 "analysis old trajectory up to "// &
411 "elem "//cp_to_string(ana_restart_conf(itmp))// &
412 ". Read trajectory file.")
413 ELSE IF (ASSOCIATED(ana_list(itmp)%temp%last_elem)) THEN
414 IF (.NOT. (ana_list(itmp)%temp%last_elem%nr == ana_restart_conf(itmp))) THEN
415 flag = .true.
416 i1 = ana_list(itmp)%temp%last_elem%nr
417 i2 = ana_restart_conf(itmp)
418 CALL cp_warn(__location__, &
419 "analysis restart with the incorrect configuration "// &
420 "TMC "//cp_to_string(ana_restart_conf(itmp))// &
421 " ana "//cp_to_string(ana_list(itmp)%temp%last_elem%nr)// &
422 ". REread trajectory file.")
423 END IF
424 END IF
425 IF (flag) THEN
426 CALL analyze_file_configurations(start_id=i1, &
427 end_id=i2, &
428 ana_env=ana_list(itmp)%temp, &
429 tmc_params=tmc_env%params)
430 END IF
431 END DO
432 CASE (tmc_stat_analysis_request)
433 cpassert(PRESENT(ana_list))
434 cpassert(ASSOCIATED(ana_list(conf%sub_tree_nr)%temp))
435 CALL do_tmc_analysis(elem=conf, &
436 ana_env=ana_list(conf%sub_tree_nr)%temp)
437 work_stat = tmc_stat_analysis_result
438 itmp = master_comm_id
439 CALL tmc_message(msg_type=work_stat, send_recv=send_msg, &
440 dest=itmp, &
441 para_env=para_env_m_w, &
442 tmc_params=tmc_env%params, elem=conf)
443 CASE DEFAULT
444 CALL cp_abort(__location__, &
445 "worker received unknown message task type "// &
446 cp_to_string(work_stat))
447 END SELECT
448
449 IF (debug >= 1 .AND. work_stat /= tmc_status_wait_for_new_task) THEN
450 WRITE (tmc_env%w_env%io_unit, *) "worker: group ", &
451 tmc_env%tmc_comp_set%group_nr, &
452 "send back status:", work_stat
453 END IF
454 IF (ASSOCIATED(conf)) THEN
455 CALL deallocate_sub_tree_node(tree_elem=conf)
456 END IF
457 END DO master_work_time
458 !-- every other group paricipants----------------------------------------
459 ELSE
460 worker_work_time: DO
461 work_stat = tmc_status_wait_for_new_task
462 flag = .false.
463 itmp = bcast_group
464 CALL tmc_message(msg_type=work_stat, send_recv=recv_msg, &
465 dest=itmp, &
466 para_env=tmc_env%tmc_comp_set%para_env_sub_group, &
467 tmc_params=tmc_env%params, elem=conf)
468 calc_stat = tmc_status_calculating
469 SELECT CASE (work_stat)
470 CASE (tmc_status_worker_init)
471 CALL init_cell(cell=tmc_env%params%cell)
472 CASE (tmc_canceling_message)
473 ! error message
474 CASE (tmc_status_failed)
475 EXIT worker_work_time
476 ! all group members have to calculate the (MD potential) energy together
477 CASE (tmc_stat_start_conf_result)
478 cpassert(tmc_env%w_env%env_id_approx > 0)
479 !-- collective calculation of the potential energy of MD potential
480 SELECT CASE (tmc_env%params%task_type)
481 CASE (task_type_mc, task_type_ideal_gas)
482 IF (tmc_env%params%NMC_inp_file /= "") THEN
483 conf%box_scale(:) = 1.0_dp
484 CALL calc_potential_energy(conf=conf, &
485 env_id=tmc_env%w_env%env_id_approx, &
486 exact_approx_pot=.false., &
487 tmc_env=tmc_env)
488 END IF
489 CASE DEFAULT
490 CALL cp_abort(__location__, &
491 "unknown task_type for participants in "// &
492 "START_CONF_RESULT request ")
493 END SELECT
494 !-- HMC - calculating MD steps
495 CASE (tmc_stat_nmc_request, tmc_stat_md_request)
496 !-- collective calculation for MD/NMC steps
497 IF (work_stat == tmc_stat_nmc_request) THEN
498 !-- calculate MD steps, in case of 2 different potentials do nested Monte Carlo
499 CALL nested_markov_chain_mc(conf=conf, &
500 env_id=tmc_env%w_env%env_id_approx, &
501 tmc_env=tmc_env, calc_status=calc_stat)
502 ELSE IF (work_stat == tmc_stat_md_request) THEN
503 !TODO Hybrid MC routine
504 cpabort("there is no Hybrid MC implemented yet.")
505
506 ELSE
507 cpabort("unknown task type for workers.")
508 END IF
509 !-- energy calculations
510 CASE (tmc_stat_approx_energy_request)
511 !--- do calculate energy
512 cpassert(tmc_env%w_env%env_id_approx > 0)
513 CALL calc_potential_energy(conf=conf, &
514 env_id=tmc_env%w_env%env_id_approx, &
515 exact_approx_pot=.false., &
516 tmc_env=tmc_env)
517 CASE (tmc_stat_energy_request)
518 !--- do calculate energy
519 cpassert(tmc_env%w_env%env_id_ener > 0)
520 CALL calc_potential_energy(conf=conf, &
521 env_id=tmc_env%w_env%env_id_ener, &
522 exact_approx_pot=.true., &
523 tmc_env=tmc_env)
524 CASE DEFAULT
525 CALL cp_abort(__location__, &
526 "group participant got unknown working type "// &
527 cp_to_string(work_stat))
528 END SELECT
529 IF (ASSOCIATED(conf)) THEN
530 CALL deallocate_sub_tree_node(tree_elem=conf)
531 END IF
532 END DO worker_work_time
533 END IF
534 ! --------------------------------------------------------------------
535 ! finalizing analysis, writing files etc.
536 IF (ASSOCIATED(tmc_env%tmc_comp_set%para_env_m_ana)) THEN
537 DO itmp = 1, tmc_env%params%nr_temp
538 CALL analysis_restart_print(ana_env=ana_list(itmp)%temp)
539 IF (ASSOCIATED(conf)) THEN
540 CALL deallocate_sub_tree_node(tree_elem=ana_list(itmp)%temp%last_elem)
541 END IF
542 CALL finalize_tmc_analysis(ana_list(itmp)%temp)
543 END DO
544 END IF
545 !-- stopping and finalizing
546 ! sending back receipt for stopping
547 IF (master) THEN
548 ! NOT the analysis group
549 IF (tmc_env%tmc_comp_set%group_nr > 0) THEN
550 ! remove the communicator in the external control for receiving exit tags
551 ! and sending additional information (e.g. the intermediate scf energies)
552 IF (tmc_env%params%use_scf_energy_info) THEN
553 IF (tmc_env%w_env%env_id_ener > 0) THEN
554 itmp = tmc_env%w_env%env_id_ener
555 ELSE
556 itmp = tmc_env%w_env%env_id_approx
557 END IF
558 CALL remove_intermediate_info_comm(env_id=itmp)
559 END IF
560 END IF
561 IF (ASSOCIATED(tmc_env%tmc_comp_set%para_env_sub_group)) THEN
562 CALL stop_whole_group(para_env=tmc_env%tmc_comp_set%para_env_sub_group, &
563 tmc_params=tmc_env%params)
564 END IF
565
566 work_stat = tmc_status_stop_receipt
567 itmp = master_comm_id
568 CALL tmc_message(msg_type=work_stat, send_recv=send_msg, dest=itmp, &
569 para_env=para_env_m_w, &
570 tmc_params=tmc_env%params)
571 ELSE IF (ASSOCIATED(tmc_env%tmc_comp_set%para_env_sub_group)) THEN
572 work_stat = tmc_status_stop_receipt
573 itmp = master_comm_id
574 CALL tmc_message(msg_type=work_stat, send_recv=send_msg, dest=itmp, &
575 para_env=tmc_env%tmc_comp_set%para_env_sub_group, &
576 tmc_params=tmc_env%params)
577 END IF
578
579 IF (debug >= 5) THEN
580 WRITE (tmc_env%w_env%io_unit, *) "worker ", &
581 tmc_env%tmc_comp_set%para_env_sub_group%mepos, "of group ", &
582 tmc_env%tmc_comp_set%group_nr, "stops working!"
583 END IF
584
585 IF (PRESENT(ana_list)) THEN
586 DO itmp = 1, tmc_env%params%nr_temp
587 ana_list(itmp)%temp%atoms => null()
588 ana_list(itmp)%temp%cell => null()
589 END DO
590 END IF
591 IF (ASSOCIATED(conf)) THEN
592 CALL deallocate_sub_tree_node(tree_elem=conf)
593 END IF
594 IF (ASSOCIATED(ana_restart_conf)) DEALLOCATE (ana_restart_conf)
595
596 ! end the timing
597 CALL timestop(handle)
598 END SUBROUTINE do_tmc_worker
599
600! **************************************************************************************************
601!> \brief Nested Monte Carlo (NMC), do several Markov Chain Monte Carlo steps
602!> usually using the approximate potential, could be also Hybrid MC.
603!> The amount of steps are predefined by the user, but should be huge
604!> enough to reach the equilibrium state for this potential
605!> \param conf ...
606!> \param env_id ...
607!> \param tmc_env ...
608!> \param calc_status ...
609!> \param
610!> \author Mandes 11.2012
611! **************************************************************************************************
612 SUBROUTINE nested_markov_chain_mc(conf, env_id, tmc_env, calc_status)
613 TYPE(tree_type), POINTER :: conf
614 INTEGER, INTENT(IN) :: env_id
615 TYPE(tmc_env_type), POINTER :: tmc_env
616 INTEGER, INTENT(OUT) :: calc_status
617
618 CHARACTER(LEN=*), PARAMETER :: routinen = 'nested_markov_chain_MC'
619
620 INTEGER :: comm_dest, handle, substeps
621 LOGICAL :: accept, change_rejected, flag
622 REAL(kind=dp) :: rnd_nr
623 TYPE(tree_type), POINTER :: last_acc_conf
624
625 NULLIFY (last_acc_conf)
626
627 cpassert(ASSOCIATED(tmc_env))
628 cpassert(ASSOCIATED(tmc_env%params))
629 cpassert(ASSOCIATED(tmc_env%tmc_comp_set))
630 cpassert(ALLOCATED(tmc_env%rng_stream))
631 cpassert(ASSOCIATED(conf))
632 cpassert(conf%temp_created > 0)
633 cpassert(conf%temp_created <= tmc_env%params%nr_temp)
634 cpassert(env_id > 0)
635 mark_used(env_id)
636
637 ! start the timing
638 CALL timeset(routinen, handle)
639
640 CALL allocate_new_sub_tree_node(tmc_params=tmc_env%params, &
641 next_el=last_acc_conf, nr_dim=SIZE(conf%pos))
642
643 last_acc_conf%pos = conf%pos
644 last_acc_conf%box_scale = conf%box_scale
645
646 ! energy of the last accepted configuration
647 CALL calc_potential_energy(conf=last_acc_conf, &
648 env_id=tmc_env%w_env%env_id_approx, exact_approx_pot=.false., &
649 tmc_env=tmc_env)
650
651 nmc_steps: DO substeps = 1, int(tmc_env%params%move_types%mv_size(mv_type_nmc_moves, 1))
652 ! check for canceling message
653 IF (ASSOCIATED(tmc_env%tmc_comp_set%para_env_m_w)) THEN
654 flag = .false.
655 comm_dest = master_comm_id
656 ! check for new canceling message
657 CALL tmc_message(msg_type=calc_status, send_recv=recv_msg, &
658 dest=comm_dest, &
659 para_env=tmc_env%tmc_comp_set%para_env_m_w, &
660 tmc_params=tmc_env%params, success=flag)
661 END IF
662 comm_dest = bcast_group
663 CALL tmc_message(msg_type=calc_status, send_recv=send_msg, &
664 dest=comm_dest, &
665 para_env=tmc_env%tmc_comp_set%para_env_sub_group, &
666 tmc_params=tmc_env%params)
667 SELECT CASE (calc_status)
668 CASE (tmc_status_calculating)
669 ! keep on working
670 CASE (tmc_canceling_message)
671 ! nothing to do, because calculation CANCELING, exit with cancel status
672 EXIT nmc_steps
673 CASE DEFAULT
674 CALL cp_abort(__location__, &
675 "unknown status "//cp_to_string(calc_status)// &
676 "in the NMC routine, expect only caneling status. ")
677 END SELECT
678
679 ! set move type
680 CALL tmc_env%rng_stream%set( &
681 bg=conf%rng_seed(:, :, 1), cg=conf%rng_seed(:, :, 2), &
682 ig=conf%rng_seed(:, :, 3))
683 conf%move_type = select_random_move_type( &
684 move_types=tmc_env%params%nmc_move_types, &
685 rnd=tmc_env%rng_stream%next())
686 CALL tmc_env%rng_stream%get( &
687 bg=conf%rng_seed(:, :, 1), cg=conf%rng_seed(:, :, 2), &
688 ig=conf%rng_seed(:, :, 3))
689
690 ! do move
691 CALL change_pos(tmc_params=tmc_env%params, &
692 move_types=tmc_env%params%nmc_move_types, &
693 rng_stream=tmc_env%rng_stream, &
694 elem=conf, mv_conf=1, new_subbox=.false., &
695 move_rejected=change_rejected)
696 ! for Hybrid MC the change_pos is only velocity change,
697 ! the actual MD step hast to be done in this module for communication reason
698 IF (conf%move_type == mv_type_md) THEN
699 !TODO implement the MD part
700 !CALL calc_MD_step(...)
701 !CALL calc_calc_e_kin(...)
702 CALL cp_abort(__location__, &
703 "Hybrid MC is not implemented yet, "// &
704 "(no MD section in TMC yet). ")
705 END IF
706
707 ! update the subbox acceptance probabilities
708 CALL prob_update(move_types=tmc_env%params%nmc_move_types, elem=conf, &
709 acc=.NOT. change_rejected, subbox=.true., &
710 prob_opt=tmc_env%params%esimate_acc_prob)
711
712 ! calculate potential energy if necessary
713 IF (.NOT. change_rejected) THEN
714 CALL calc_potential_energy(conf=conf, &
715 env_id=tmc_env%w_env%env_id_approx, exact_approx_pot=.false., &
716 tmc_env=tmc_env)
717 ELSE
718 conf%e_pot_approx = huge(conf%e_pot_approx)
719 END IF
720
721 !check NMC step
722 CALL tmc_env%rng_stream%set( &
723 bg=conf%rng_seed(:, :, 1), cg=conf%rng_seed(:, :, 2), &
724 ig=conf%rng_seed(:, :, 3))
725 rnd_nr = tmc_env%rng_stream%next()
726 CALL tmc_env%rng_stream%get( &
727 bg=conf%rng_seed(:, :, 1), cg=conf%rng_seed(:, :, 2), &
728 ig=conf%rng_seed(:, :, 3))
729
730 IF (.NOT. change_rejected) THEN
731 CALL acceptance_check(tree_element=conf, parent_element=last_acc_conf, &
732 tmc_params=tmc_env%params, &
733 temperature=tmc_env%params%Temp(conf%temp_created), &
734 diff_pot_check=.false., &
735 accept=accept, approx_ener=.true., rnd_nr=rnd_nr)
736 ELSE
737 accept = .false.
738 END IF
739 ! update the NMC accpetance per move
740 CALL prob_update(move_types=tmc_env%params%nmc_move_types, elem=conf, &
741 acc=accept, prob_opt=tmc_env%params%esimate_acc_prob)
742
743 ! update last accepted configuration or actual configuration
744 IF (accept .AND. (.NOT. change_rejected)) THEN
745 last_acc_conf%pos = conf%pos
746 last_acc_conf%vel = conf%vel
747 last_acc_conf%e_pot_approx = conf%e_pot_approx
748 last_acc_conf%ekin = conf%ekin
749 last_acc_conf%ekin_before_md = conf%ekin_before_md
750 last_acc_conf%box_scale = conf%box_scale
751 ELSE
752 conf%pos = last_acc_conf%pos
753 conf%vel = last_acc_conf%vel
754 conf%box_scale = last_acc_conf%box_scale
755 END IF
756 END DO nmc_steps
757
758 ! result values of Nested Monte Carlo (NMC) steps
759 ! regard that the calculated potential energy is the one of the approximated potential
760 conf%pos = last_acc_conf%pos
761 conf%vel = last_acc_conf%vel
762 conf%e_pot_approx = last_acc_conf%e_pot_approx
763 conf%potential = 0.0_dp
764 conf%ekin = last_acc_conf%ekin
765 conf%ekin_before_md = last_acc_conf%ekin_before_md
766
767 CALL deallocate_sub_tree_node(tree_elem=last_acc_conf)
768
769 ! end the timing
770 CALL timestop(handle)
771 END SUBROUTINE nested_markov_chain_mc
772
773! **************************************************************************************************
774!> \brief get the initial confuguration (pos,...)
775!> \param tmc_params ...
776!> \param init_conf the structure the data should be stored
777!> force_env
778!> \param env_id ...
779!> \author Mandes 11.2012
780! **************************************************************************************************
781 SUBROUTINE get_initial_conf(tmc_params, init_conf, env_id)
782 TYPE(tmc_param_type), POINTER :: tmc_params
783 TYPE(tree_type), POINTER :: init_conf
784 INTEGER :: env_id
785
786 CHARACTER(LEN=*), PARAMETER :: routinen = 'get_initial_conf'
787
788 INTEGER :: handle, ierr, mol, ndim, nr_atoms
789 TYPE(cp_subsys_type), POINTER :: subsys
790 TYPE(f_env_type), POINTER :: f_env
791 TYPE(molecule_list_type), POINTER :: molecule_new
792
793 cpassert(.NOT. ASSOCIATED(init_conf))
794
795 ! start the timing
796 CALL timeset(routinen, handle)
797
798 ! get positions
799 CALL get_natom(env_id=env_id, n_atom=nr_atoms, ierr=ierr)
800 cpassert(ierr == 0)
801 ndim = 3*nr_atoms
802 CALL allocate_new_sub_tree_node(tmc_params=tmc_params, &
803 next_el=init_conf, nr_dim=ndim)
804 CALL get_pos(env_id=env_id, pos=init_conf%pos, n_el=SIZE(init_conf%pos), &
805 ierr=ierr)
806
807 ! get the molecule info
808 CALL f_env_get_from_id(env_id, f_env)
809 CALL force_env_get(f_env%force_env, subsys=subsys)
810
811 CALL cp_subsys_get(subsys=subsys, molecules=molecule_new)
812 loop_mol: DO mol = 1, SIZE(molecule_new%els(:))
813 init_conf%mol(molecule_new%els(mol)%first_atom: &
814 molecule_new%els(mol)%last_atom) = mol
815 END DO loop_mol
816
817 ! end the timing
818 CALL timestop(handle)
819
820 END SUBROUTINE get_initial_conf
821
822! **************************************************************************************************
823!> \brief get the pointer to the atoms, for easy handling
824!> \param env_id ...
825!> \param atoms pointer to atomic_kind
826!> \param cell ...
827!> \author Mandes 01.2013
828! **************************************************************************************************
829 SUBROUTINE get_atom_kinds_and_cell(env_id, atoms, cell)
830 INTEGER :: env_id
831 TYPE(tmc_atom_type), DIMENSION(:), POINTER :: atoms
832 TYPE(cell_type), POINTER :: cell
833
834 INTEGER :: iparticle, nr_atoms, nunits_tot
835 TYPE(cell_type), POINTER :: cell_tmp
836 TYPE(cp_subsys_type), POINTER :: subsys
837 TYPE(f_env_type), POINTER :: f_env
838 TYPE(particle_list_type), POINTER :: particles
839
840 NULLIFY (f_env, subsys, particles)
841 nr_atoms = 0
842
843 cpassert(env_id > 0)
844 cpassert(.NOT. ASSOCIATED(atoms))
845 cpassert(.NOT. ASSOCIATED(cell))
846
847 CALL f_env_get_from_id(env_id, f_env)
848 nr_atoms = force_env_get_natom(f_env%force_env)
849 CALL force_env_get(f_env%force_env, subsys=subsys, cell=cell_tmp)
850 ALLOCATE (cell)
851 CALL cell_copy(cell_in=cell_tmp, cell_out=cell)
852
853 !get atom kinds
854 CALL allocate_tmc_atom_type(atoms, nr_atoms)
855 CALL cp_subsys_get(subsys, particles=particles)
856 nunits_tot = SIZE(particles%els(:))
857 IF (nunits_tot > 0) THEN
858 DO iparticle = 1, nunits_tot
859 atoms(iparticle)%name = particles%els(iparticle)%atomic_kind%name
860 atoms(iparticle)%mass = particles%els(iparticle)%atomic_kind%mass
861 END DO
862 cpassert(iparticle - 1 == nr_atoms)
863 END IF
864 END SUBROUTINE get_atom_kinds_and_cell
865
866! **************************************************************************************************
867!> \brief set the communicator in the SCF environment
868!> to receive the intermediate energies on the (global) master side
869!> \param comm the master-worker communicator
870!> \param env_id the ID of the related force environment
871!> \author Mandes 10.2013
872! **************************************************************************************************
873 SUBROUTINE set_intermediate_info_comm(comm, env_id)
874 CLASS(mp_comm_type), INTENT(IN) :: comm
875 INTEGER :: env_id
876
877 CHARACTER(LEN=default_string_length) :: description
878 REAL(kind=dp), DIMENSION(3) :: values
879 TYPE(cp_result_type), POINTER :: results
880 TYPE(cp_subsys_type), POINTER :: subsys
881 TYPE(f_env_type), POINTER :: f_env
882
883 NULLIFY (results, subsys)
884 cpassert(env_id > 0)
885
886 CALL f_env_get_from_id(env_id, f_env)
887
888 cpassert(ASSOCIATED(f_env))
889 cpassert(ASSOCIATED(f_env%force_env))
890 IF (.NOT. ASSOCIATED(f_env%force_env%qs_env)) THEN
891 CALL cp_abort(__location__, &
892 "the intermediate SCF energy request can not be set "// &
893 "employing this force environment! ")
894 END IF
895
896 ! set the information
897 values(1) = real(comm%get_handle(), kind=dp)
898 values(2) = real(master_comm_id, kind=dp)
899 values(3) = real(tmc_stat_scf_step_ener_receive, kind=dp)
900 description = "[EXT_SCF_ENER_COMM]"
901
902 ! set the communicator information in the qs_env result container
903 CALL force_env_get(f_env%force_env, subsys=subsys)
904 CALL cp_subsys_get(subsys, results=results)
905 CALL put_results(results, description=description, values=values)
906 END SUBROUTINE set_intermediate_info_comm
907
908! **************************************************************************************************
909!> \brief set the communicator in the SCF environment
910!> to receive the intermediate energies on the (global) master side
911!> \param env_id the ID of the related force environment
912!> \author Mandes 10.2013
913! **************************************************************************************************
914 SUBROUTINE remove_intermediate_info_comm(env_id)
915 INTEGER :: env_id
916
917 CHARACTER(LEN=default_string_length) :: description
918 TYPE(cp_result_type), POINTER :: results
919 TYPE(cp_subsys_type), POINTER :: subsys
920 TYPE(f_env_type), POINTER :: f_env
921
922 NULLIFY (subsys, results)
923 cpassert(env_id > 0)
924
925 CALL f_env_get_from_id(env_id, f_env)
926
927 cpassert(ASSOCIATED(f_env))
928 cpassert(ASSOCIATED(f_env%force_env))
929 IF (.NOT. ASSOCIATED(f_env%force_env%qs_env)) THEN
930 CALL cp_abort(__location__, &
931 "the SCF intermediate energy communicator can not be "// &
932 "removed! ")
933 END IF
934
935 description = "[EXT_SCF_ENER_COMM]"
936
937 ! set the communicator information in the qs_env result container
938 CALL force_env_get(f_env%force_env, subsys=subsys)
939 CALL cp_subsys_get(subsys, results=results)
940 CALL cp_results_erase(results, description=description)
941 END SUBROUTINE remove_intermediate_info_comm
942
943END MODULE tmc_worker
cp_log_handling::cp_to_string
Definition cp_log_handling.F:90
cp_result_methods::put_results
Definition cp_result_methods.F:39
cell_methods
Handles all functions related to the CELL.
Definition cell_methods.F:15
cell_methods::init_cell
subroutine, public init_cell(cell, hmat, periodic)
Initialise/readjust a simulation cell after hmat has been changed.
Definition cell_methods.F:184
cell_types
Handles all functions related to the CELL.
Definition cell_types.F:15
cell_types::cell_copy
subroutine, public cell_copy(cell_in, cell_out, tag)
Copy cell variable.
Definition cell_types.F:137
cp_external_control
Routines to handle the external control of CP2K.
Definition cp_external_control.F:15
cp_external_control::set_external_comm
subroutine, public set_external_comm(comm, in_external_master_id, in_scf_energy_message_tag, in_exit_tag)
set the communicator to an external source or destination, to send messages (e.g. intermediate energi...
Definition cp_external_control.F:57
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_result_methods
set of type/routines to handle the storage of results in force_envs
Definition cp_result_methods.F:17
cp_result_methods::cp_results_erase
subroutine, public cp_results_erase(results, description, nval)
erase a part of result_list
Definition cp_result_methods.F:365
cp_result_types
set of type/routines to handle the storage of results in force_envs
Definition cp_result_types.F:18
cp_subsys_types
types that represent a subsys, i.e. a part of the system
Definition cp_subsys_types.F:16
cp_subsys_types::cp_subsys_get
subroutine, public cp_subsys_get(subsys, ref_count, atomic_kinds, atomic_kind_set, particles, particle_set, local_particles, molecules, molecule_set, molecule_kinds, molecule_kind_set, local_molecules, para_env, colvar_p, shell_particles, core_particles, gci, multipoles, natom, nparticle, ncore, nshell, nkind, atprop, virial, results, cell, cell_ref, use_ref_cell)
returns information about various attributes of the given subsys
Definition cp_subsys_types.F:364
f77_interface
interface to use cp2k as library
Definition f77_interface.F:20
f77_interface::f_env_get_from_id
subroutine, public f_env_get_from_id(f_env_id, f_env)
...
Definition f77_interface.F:446
f77_interface::get_natom
subroutine, public get_natom(env_id, n_atom, ierr)
returns the number of atoms in the given force env
Definition f77_interface.F:1030
f77_interface::get_pos
subroutine, public get_pos(env_id, pos, n_el, ierr)
gets the positions of the particles
Definition f77_interface.F:1235
force_env_types
Interface for the force calculations.
Definition force_env_types.F:18
force_env_types::force_env_get_natom
integer function, public force_env_get_natom(force_env)
returns the number of atoms
Definition force_env_types.F:539
force_env_types::force_env_get
recursive subroutine, public force_env_get(force_env, in_use, fist_env, qs_env, meta_env, fp_env, subsys, para_env, potential_energy, additional_potential, kinetic_energy, harmonic_shell, kinetic_shell, cell, sub_force_env, qmmm_env, qmmmx_env, eip_env, pwdft_env, globenv, input, force_env_section, method_name_id, root_section, mixed_env, nnp_env, embed_env, ipi_env)
returns various attributes about the force environment
Definition force_env_types.F:344
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
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:23
molecule_list_types
represent a simple array based list of the given type
Definition molecule_list_types.F:15
particle_list_types
represent a simple array based list of the given type
Definition particle_list_types.F:15
tmc_analysis_types
module provides variables for the TMC analysis tool
Definition tmc_analysis_types.F:15
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::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::do_tmc_analysis
subroutine, public do_tmc_analysis(elem, ana_env)
call all the necessarry analysis routines analysis the previous element with the weight of the differ...
Definition tmc_analysis.F:469
tmc_analysis::analysis_restart_print
subroutine, public analysis_restart_print(ana_env)
print analysis restart file
Definition tmc_analysis.F:273
tmc_calculations
calculation section for TreeMonteCarlo
Definition tmc_calculations.F:15
tmc_calculations::calc_potential_energy
subroutine, public calc_potential_energy(conf, env_id, exact_approx_pot, tmc_env)
start the calculation of the energy (distinguish between exact and approximate)
Definition tmc_calculations.F:67
tmc_messages
set up the different message for different tasks A TMC message consists of 3 parts (messages) 1: firs...
Definition tmc_messages.F:19
tmc_messages::tmc_message
subroutine, public tmc_message(msg_type, send_recv, dest, para_env, tmc_params, elem, elem_array, list_elem, result_count, wait_for_message, success)
tmc message handling, packing messages with integer and real data type. Send first info message with ...
Definition tmc_messages.F:117
tmc_messages::communicate_atom_types
subroutine, public communicate_atom_types(atoms, source, para_env)
routines send atom names to the global master (using broadcast in a specialized group consisting of t...
Definition tmc_messages.F:1572
tmc_messages::bcast_group
integer, parameter, public bcast_group
Definition tmc_messages.F:64
tmc_messages::check_if_group_master
logical function, public check_if_group_master(para_env)
checks if the core is the group master
Definition tmc_messages.F:85
tmc_messages::master_comm_id
integer, parameter, public master_comm_id
Definition tmc_messages.F:63
tmc_messages::stop_whole_group
subroutine, public stop_whole_group(para_env, worker_info, tmc_params)
send stop command to all group participants
Definition tmc_messages.F:1609
tmc_messages::send_msg
logical, parameter, public send_msg
Definition tmc_messages.F:49
tmc_messages::recv_msg
logical, parameter, public recv_msg
Definition tmc_messages.F:50
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::clear_move_probs
subroutine, public clear_move_probs(move_types)
clear the statistics of accepting/rejection moves because worker statistics will be add separately on...
Definition tmc_move_handle.F:862
tmc_move_handle::select_random_move_type
integer function, public select_random_move_type(move_types, rnd)
selects a move type related to the weighings and the entered rnd nr
Definition tmc_move_handle.F:883
tmc_move_handle::prob_update
subroutine, public prob_update(move_types, pt_el, elem, acc, subbox, prob_opt)
adaptation of acceptance probability of every kind of change/move and the overall acc prob,...
Definition tmc_move_handle.F:717
tmc_move_types
tree nodes creation, searching, deallocation, references etc.
Definition tmc_move_types.F:15
tmc_move_types::mv_type_md
integer, parameter, public mv_type_md
Definition tmc_move_types.F:34
tmc_move_types::mv_type_nmc_moves
integer, parameter, public mv_type_nmc_moves
Definition tmc_move_types.F:37
tmc_moves
different move types are applied
Definition tmc_moves.F:15
tmc_moves::change_pos
subroutine, public change_pos(tmc_params, move_types, rng_stream, elem, mv_conf, new_subbox, move_rejected)
applying the preselected move type
Definition tmc_moves.F:70
tmc_stati
tree nodes creation, searching, deallocation, references etc.
Definition tmc_stati.F:15
tmc_stati::tmc_status_calculating
integer, parameter, public tmc_status_calculating
Definition tmc_stati.F:56
tmc_stati::tmc_status_failed
integer, parameter, public tmc_status_failed
Definition tmc_stati.F:57
tmc_stati::tmc_stat_analysis_request
integer, parameter, public tmc_stat_analysis_request
Definition tmc_stati.F:88
tmc_stati::tmc_status_worker_init
integer, parameter, public tmc_status_worker_init
Definition tmc_stati.F:54
tmc_stati::tmc_stat_md_result
integer, parameter, public tmc_stat_md_result
Definition tmc_stati.F:82
tmc_stati::tmc_stat_md_request
integer, parameter, public tmc_stat_md_request
Definition tmc_stati.F:81
tmc_stati::tmc_stat_approx_energy_result
integer, parameter, public tmc_stat_approx_energy_result
Definition tmc_stati.F:69
tmc_stati::tmc_stat_start_conf_result
integer, parameter, public tmc_stat_start_conf_result
Definition tmc_stati.F:72
tmc_stati::tmc_status_wait_for_new_task
integer, parameter, public tmc_status_wait_for_new_task
Definition tmc_stati.F:52
tmc_stati::tmc_stat_nmc_result
integer, parameter, public tmc_stat_nmc_result
Definition tmc_stati.F:78
tmc_stati::tmc_stat_analysis_result
integer, parameter, public tmc_stat_analysis_result
Definition tmc_stati.F:89
tmc_stati::task_type_mc
integer, parameter, public task_type_mc
Definition tmc_stati.F:44
tmc_stati::tmc_stat_init_analysis
integer, parameter, public tmc_stat_init_analysis
Definition tmc_stati.F:87
tmc_stati::tmc_stat_energy_result
integer, parameter, public tmc_stat_energy_result
Definition tmc_stati.F:75
tmc_stati::tmc_stat_scf_step_ener_receive
integer, parameter, public tmc_stat_scf_step_ener_receive
Definition tmc_stati.F:85
tmc_stati::tmc_stat_approx_energy_request
integer, parameter, public tmc_stat_approx_energy_request
Definition tmc_stati.F:68
tmc_stati::tmc_stat_start_conf_request
integer, parameter, public tmc_stat_start_conf_request
Definition tmc_stati.F:71
tmc_stati::tmc_canceling_receipt
integer, parameter, public tmc_canceling_receipt
Definition tmc_stati.F:64
tmc_stati::tmc_stat_energy_request
integer, parameter, public tmc_stat_energy_request
Definition tmc_stati.F:74
tmc_stati::tmc_stat_nmc_request
integer, parameter, public tmc_stat_nmc_request
Definition tmc_stati.F:77
tmc_stati::tmc_status_stop_receipt
integer, parameter, public tmc_status_stop_receipt
Definition tmc_stati.F:58
tmc_stati::tmc_canceling_message
integer, parameter, public tmc_canceling_message
Definition tmc_stati.F:63
tmc_stati::task_type_ideal_gas
integer, parameter, public task_type_ideal_gas
Definition tmc_stati.F:45
tmc_tree_acceptance
tree nodes acceptance code is separated in 3 parts, first the acceptance criteria,...
Definition tmc_tree_acceptance.F:18
tmc_tree_acceptance::acceptance_check
subroutine, public acceptance_check(tree_element, parent_element, tmc_params, temperature, diff_pot_check, accept, rnd_nr, approx_ener)
standard Monte Carlo and 2 potential acceptance check acceptance check of move from old(last accepted...
Definition tmc_tree_acceptance.F:83
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::allocate_tmc_atom_type
subroutine, public allocate_tmc_atom_type(atoms, nr_atoms)
creates a structure for storing the atom informations
Definition tmc_types.F:401
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
cell_types::cell_type
Type defining parameters related to the simulation cell.
Definition cell_types.F:60
cp_result_types::cp_result_type
contains arbitrary information which need to be stored
Definition cp_result_types.F:73
cp_subsys_types::cp_subsys_type
represents a system: atoms, molecules, their pos,vel,...
Definition cp_subsys_types.F:89
f77_interface::f_env_type
Definition f77_interface.F:169
message_passing::mp_comm_type
Definition message_passing.F:158
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:746
molecule_list_types::molecule_list_type
represent a list of objects
Definition molecule_list_types.F:46
particle_list_types::particle_list_type
represent a list of objects
Definition particle_list_types.F:46
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_atom_type
Definition tmc_types.F:124
tmc_types::tmc_env_type
Definition tmc_types.F:62
tmc_types::tmc_param_type
Definition tmc_types.F:90