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tmc_worker.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2025 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 .GT. 0) THEN
140 cpassert(ASSOCIATED(tmc_env%tmc_comp_set%para_env_sub_group))
141 IF (tmc_env%w_env%env_id_ener .GT. 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 .GT. 0) THEN
163 IF (tmc_env%w_env%env_id_ener .GT. 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) &
171 CALL set_intermediate_info_comm(env_id=itmp, &
172 comm=tmc_env%tmc_comp_set%para_env_m_w)
173 IF (tmc_env%params%SPECULATIVE_CANCELING) &
174 CALL set_external_comm(comm=tmc_env%tmc_comp_set%para_env_m_w, &
175 in_external_master_id=master_comm_id, &
176 in_exit_tag=tmc_canceling_message)
177 END IF
178 !-- WORKING LOOP --!
179 master_work_time: DO
180 work_stat = tmc_status_wait_for_new_task
181 ! -- receive message from master
182 ! check for new task (wait for it)
183 itmp = master_comm_id
184 CALL tmc_message(msg_type=work_stat, send_recv=recv_msg, &
185 dest=itmp, &
186 para_env=para_env_m_w, &
187 result_count=ana_restart_conf, &
188 tmc_params=tmc_env%params, elem=conf)
189
190 IF (debug .GE. 1 .AND. work_stat .NE. tmc_status_wait_for_new_task) &
191 WRITE (tmc_env%w_env%io_unit, *) "worker: group master of group ", &
192 tmc_env%tmc_comp_set%group_nr, "got task ", work_stat
193 calc_stat = tmc_status_calculating
194 SELECT CASE (work_stat)
195 CASE (tmc_status_wait_for_new_task)
196 CASE (tmc_status_worker_init)
197 CALL init_cell(cell=tmc_env%params%cell)
198 itmp = bcast_group
199 CALL tmc_message(msg_type=work_stat, send_recv=send_msg, &
200 dest=itmp, &
201 para_env=tmc_env%tmc_comp_set%para_env_sub_group, &
202 tmc_params=tmc_env%params)
203 CASE (tmc_canceling_message)
204 work_stat = tmc_canceling_receipt
205 itmp = master_comm_id
206 CALL tmc_message(msg_type=work_stat, send_recv=send_msg, &
207 dest=itmp, &
208 para_env=para_env_m_w, &
209 tmc_params=tmc_env%params)
210 CASE (tmc_status_failed)
211 IF (debug .GE. 1) &
212 WRITE (tmc_env%w_env%io_unit, *) "master worker of group", &
213 tmc_env%tmc_comp_set%group_nr, " exit work time."
214 EXIT master_work_time
215 !-- group master read the CP2K input file, and write data to master
216 CASE (tmc_stat_start_conf_request)
217 IF (tmc_env%w_env%env_id_ener .GT. 0) THEN
218 itmp = tmc_env%w_env%env_id_ener
219 ELSE
220 itmp = tmc_env%w_env%env_id_approx
221 END IF
222 CALL get_initial_conf(tmc_params=tmc_env%params, init_conf=conf, &
223 env_id=itmp)
224 ! send start configuration back to master
225 work_stat = tmc_stat_start_conf_result
226 itmp = master_comm_id
227 CALL tmc_message(msg_type=work_stat, send_recv=send_msg, &
228 dest=itmp, &
229 para_env=para_env_m_w, &
230 tmc_params=tmc_env%params, elem=conf, &
231 wait_for_message=.true.)
232
233 IF (ASSOCIATED(tmc_env%tmc_comp_set%para_env_m_first_w)) &
234 CALL communicate_atom_types(atoms=tmc_env%params%atoms, &
235 source=1, &
236 para_env=tmc_env%tmc_comp_set%para_env_m_first_w)
237 !-- calculate the approximate energy
238 CASE (tmc_stat_approx_energy_request)
239 cpassert(tmc_env%w_env%env_id_approx .GT. 0)
240 itmp = bcast_group
241 !-- DISTRIBUTING WORK (group master) to all other group members
242 CALL tmc_message(msg_type=work_stat, send_recv=send_msg, &
243 dest=itmp, &
244 para_env=tmc_env%tmc_comp_set%para_env_sub_group, &
245 tmc_params=tmc_env%params, elem=conf)
246 CALL calc_potential_energy(conf=conf, &
247 env_id=tmc_env%w_env%env_id_approx, &
248 exact_approx_pot=.false., &
249 tmc_env=tmc_env)
250 work_stat = tmc_stat_approx_energy_result
251 itmp = master_comm_id
252 CALL tmc_message(msg_type=work_stat, send_recv=send_msg, &
253 dest=itmp, &
254 para_env=para_env_m_w, &
255 tmc_params=tmc_env%params, elem=conf)
256 ! -- Nested Monte Carlo routines
257 CASE (tmc_stat_md_request, tmc_stat_nmc_request)
258 CALL clear_move_probs(tmc_env%params%nmc_move_types)
259 itmp = bcast_group
260 CALL tmc_message(msg_type=work_stat, send_recv=send_msg, &
261 dest=itmp, &
262 para_env=tmc_env%tmc_comp_set%para_env_sub_group, &
263 tmc_params=tmc_env%params, elem=conf)
264 !-- collective calculation for MD/NMC steps
265 IF (work_stat .EQ. tmc_stat_nmc_request) THEN
266 !-- calculate MD steps, in case of 2 different potentials do nested Monte Carlo
267 CALL nested_markov_chain_mc(conf=conf, &
268 env_id=tmc_env%w_env%env_id_approx, &
269 tmc_env=tmc_env, calc_status=calc_stat)
270 ELSEIF (work_stat .EQ. tmc_stat_md_request) THEN
271 !TODO Hybrid MC routine
272 cpabort("there is no Hybrid MC implemented yet.")
273
274 ELSE
275 cpabort("unknown task type for workers.")
276 END IF
277 !-- in case of cancelation send receipt
278 itmp = master_comm_id
279 CALL tmc_message(msg_type=calc_stat, send_recv=recv_msg, &
280 dest=itmp, &
281 para_env=para_env_m_w, &
282 tmc_params=tmc_env%params, &
283 success=flag)
284 SELECT CASE (calc_stat)
285 CASE (tmc_status_calculating)
286 SELECT CASE (work_stat)
287 CASE (tmc_stat_md_request)
288 work_stat = tmc_stat_md_result
289 CASE (tmc_stat_nmc_request)
290 work_stat = tmc_stat_nmc_result
291 CASE DEFAULT
292 CALL cp_abort(__location__, &
293 "unknown work status after possible NMC subgroup "// &
294 "cancelation, work_stat="//cp_to_string(work_stat))
295 END SELECT
296 CASE (tmc_canceling_message)
297 work_stat = tmc_canceling_receipt
298 CASE DEFAULT
299 CALL cp_abort(__location__, &
300 "unknown calc status before sending NMC result "// &
301 cp_to_string(calc_stat))
302 END SELECT
303 ! send message back to master
304 itmp = master_comm_id
305 CALL tmc_message(msg_type=work_stat, send_recv=send_msg, &
306 dest=itmp, &
307 para_env=para_env_m_w, &
308 tmc_params=tmc_env%params, elem=conf)
309 CASE (tmc_stat_energy_request)
310 cpassert(tmc_env%w_env%env_id_ener .GT. 0)
311 !-- DISTRIBUTING WORK (group master) to all other group members
312 itmp = bcast_group
313 CALL tmc_message(msg_type=work_stat, send_recv=send_msg, &
314 dest=itmp, &
315 para_env=tmc_env%tmc_comp_set%para_env_sub_group, &
316 tmc_params=tmc_env%params, elem=conf)
317
318 CALL calc_potential_energy(conf=conf, &
319 env_id=tmc_env%w_env%env_id_ener, &
320 exact_approx_pot=.true., &
321 tmc_env=tmc_env)
322 !-- in case of cancelation send receipt
323 flag = .false.
324 itmp = master_comm_id
325 CALL tmc_message(msg_type=calc_stat, send_recv=recv_msg, &
326 dest=itmp, &
327 para_env=para_env_m_w, &
328 tmc_params=tmc_env%params, success=flag)
329 SELECT CASE (calc_stat)
330 CASE (tmc_status_calculating)
331 SELECT CASE (work_stat)
332 CASE (tmc_stat_energy_request)
333 work_stat = tmc_stat_energy_result
334 !-- if nessesary get the exact dipoles (for e.g. quantum potential)
335 IF (tmc_env%params%print_dipole) THEN
336 c_tmp = "[DIPOLE]"
337 CALL get_result_r1(env_id=tmc_env%w_env%env_id_ener, &
338 description=c_tmp, n=3, result=conf%dipole, &
339 res_exist=flag, ierr=ierr)
340 IF (.NOT. flag) tmc_env%params%print_dipole = .false.
341 ! TODO maybe let run with the changed option, but inform user properly
342 IF (.NOT. flag) &
343 CALL cp_abort(__location__, &
344 "TMC: The requested dipoles are not porvided by the "// &
345 "force environment.")
346 END IF
347 CASE DEFAULT
348 CALL cp_abort(__location__, &
349 "energy worker should handle unknown stat "// &
350 cp_to_string(work_stat))
351 END SELECT
352 CASE (tmc_canceling_message)
353 work_stat = tmc_canceling_receipt
354 CASE DEFAULT
355 CALL cp_abort(__location__, &
356 "worker while energy calc is in unknown state "// &
357 cp_to_string(work_stat))
358 END SELECT
359
360 !-- send information back to master
361 IF (debug .GE. 1) &
362 WRITE (tmc_env%w_env%io_unit, *) "worker group ", &
363 tmc_env%tmc_comp_set%group_nr, &
364 "calculations done, send result energy", conf%potential
365 itmp = master_comm_id
366 CALL tmc_message(msg_type=work_stat, send_recv=send_msg, &
367 dest=itmp, &
368 para_env=para_env_m_w, &
369 tmc_params=tmc_env%params, elem=conf)
370 CASE (tmc_stat_init_analysis)
371 cpassert(ASSOCIATED(ana_restart_conf))
372 cpassert(SIZE(ana_restart_conf) .EQ. tmc_env%params%nr_temp)
373 cpassert(PRESENT(ana_list))
374 cpassert(ASSOCIATED(ana_list))
375 itmp = master_comm_id
376 CALL communicate_atom_types(atoms=tmc_env%params%atoms, &
377 source=itmp, para_env=tmc_env%tmc_comp_set%para_env_m_ana)
378
379 num_dim = SIZE(conf%pos)
380 DO itmp = 1, tmc_env%params%nr_temp
381 ! do not forget to nullify the pointer at the end, deallcoated at tmc_env%params
382 ana_list(itmp)%temp%temperature = tmc_env%params%Temp(itmp)
383 ana_list(itmp)%temp%atoms => tmc_env%params%atoms
384 ana_list(itmp)%temp%cell => tmc_env%params%cell
385! ana_list(itmp)%temp%io_unit = tmc_env%w_env%io_unit
386
387 CALL analysis_init(ana_env=ana_list(itmp)%temp, nr_dim=num_dim)
388 ana_list(itmp)%temp%print_test_output = tmc_env%params%print_test_output
389 IF (.NOT. ASSOCIATED(conf)) &
390 CALL allocate_new_sub_tree_node(tmc_params=tmc_env%params, &
391 next_el=conf, nr_dim=num_dim)
392 CALL analysis_restart_read(ana_env=ana_list(itmp)%temp, &
393 elem=conf)
394 !check if we have the read the file
395 flag = .false.
396 IF ((.NOT. ASSOCIATED(ana_list(itmp)%temp%last_elem)) .AND. &
397 ana_restart_conf(itmp) .GT. 0) THEN
398 flag = .true.
399 i1 = 0
400 i2 = ana_restart_conf(itmp)
401 CALL cp_warn(__location__, &
402 "analysis old trajectory up to "// &
403 "elem "//cp_to_string(ana_restart_conf(itmp))// &
404 ". Read trajectory file.")
405 ELSE IF (ASSOCIATED(ana_list(itmp)%temp%last_elem)) THEN
406 IF (.NOT. (ana_list(itmp)%temp%last_elem%nr .EQ. ana_restart_conf(itmp))) THEN
407 flag = .true.
408 i1 = ana_list(itmp)%temp%last_elem%nr
409 i2 = ana_restart_conf(itmp)
410 CALL cp_warn(__location__, &
411 "analysis restart with the incorrect configuration "// &
412 "TMC "//cp_to_string(ana_restart_conf(itmp))// &
413 " ana "//cp_to_string(ana_list(itmp)%temp%last_elem%nr)// &
414 ". REread trajectory file.")
415 END IF
416 END IF
417 IF (flag) THEN
418 CALL analyze_file_configurations(start_id=i1, &
419 end_id=i2, &
420 ana_env=ana_list(itmp)%temp, &
421 tmc_params=tmc_env%params)
422 END IF
423 END DO
424 CASE (tmc_stat_analysis_request)
425 cpassert(PRESENT(ana_list))
426 cpassert(ASSOCIATED(ana_list(conf%sub_tree_nr)%temp))
427 CALL do_tmc_analysis(elem=conf, &
428 ana_env=ana_list(conf%sub_tree_nr)%temp)
429 work_stat = tmc_stat_analysis_result
430 itmp = master_comm_id
431 CALL tmc_message(msg_type=work_stat, send_recv=send_msg, &
432 dest=itmp, &
433 para_env=para_env_m_w, &
434 tmc_params=tmc_env%params, elem=conf)
435 CASE DEFAULT
436 CALL cp_abort(__location__, &
437 "worker received unknown message task type "// &
438 cp_to_string(work_stat))
439 END SELECT
440
441 IF (debug .GE. 1 .AND. work_stat .NE. tmc_status_wait_for_new_task) &
442 WRITE (tmc_env%w_env%io_unit, *) "worker: group ", &
443 tmc_env%tmc_comp_set%group_nr, &
444 "send back status:", work_stat
445 IF (ASSOCIATED(conf)) &
446 CALL deallocate_sub_tree_node(tree_elem=conf)
447 END DO master_work_time
448 !-- every other group paricipants----------------------------------------
449 ELSE
450 worker_work_time: DO
451 work_stat = tmc_status_wait_for_new_task
452 flag = .false.
453 itmp = bcast_group
454 CALL tmc_message(msg_type=work_stat, send_recv=recv_msg, &
455 dest=itmp, &
456 para_env=tmc_env%tmc_comp_set%para_env_sub_group, &
457 tmc_params=tmc_env%params, elem=conf)
458 calc_stat = tmc_status_calculating
459 SELECT CASE (work_stat)
460 CASE (tmc_status_worker_init)
461 CALL init_cell(cell=tmc_env%params%cell)
462 CASE (tmc_canceling_message)
463 ! error message
464 CASE (tmc_status_failed)
465 EXIT worker_work_time
466 ! all group members have to calculate the (MD potential) energy together
467 CASE (tmc_stat_start_conf_result)
468 cpassert(tmc_env%w_env%env_id_approx .GT. 0)
469 !-- collective calculation of the potential energy of MD potential
470 SELECT CASE (tmc_env%params%task_type)
471 CASE (task_type_mc, task_type_ideal_gas)
472 IF (tmc_env%params%NMC_inp_file .NE. "") THEN
473 conf%box_scale(:) = 1.0_dp
474 CALL calc_potential_energy(conf=conf, &
475 env_id=tmc_env%w_env%env_id_approx, &
476 exact_approx_pot=.false., &
477 tmc_env=tmc_env)
478 END IF
479 CASE DEFAULT
480 CALL cp_abort(__location__, &
481 "unknown task_type for participants in "// &
482 "START_CONF_RESULT request ")
483 END SELECT
484 !-- HMC - calculating MD steps
485 CASE (tmc_stat_nmc_request, tmc_stat_md_request)
486 !-- collective calculation for MD/NMC steps
487 IF (work_stat .EQ. tmc_stat_nmc_request) THEN
488 !-- calculate MD steps, in case of 2 different potentials do nested Monte Carlo
489 CALL nested_markov_chain_mc(conf=conf, &
490 env_id=tmc_env%w_env%env_id_approx, &
491 tmc_env=tmc_env, calc_status=calc_stat)
492 ELSEIF (work_stat .EQ. tmc_stat_md_request) THEN
493 !TODO Hybrid MC routine
494 cpabort("there is no Hybrid MC implemented yet.")
495
496 ELSE
497 cpabort("unknown task type for workers.")
498 END IF
499 !-- energy calculations
500 CASE (tmc_stat_approx_energy_request)
501 !--- do calculate energy
502 cpassert(tmc_env%w_env%env_id_approx .GT. 0)
503 CALL calc_potential_energy(conf=conf, &
504 env_id=tmc_env%w_env%env_id_approx, &
505 exact_approx_pot=.false., &
506 tmc_env=tmc_env)
507 CASE (tmc_stat_energy_request)
508 !--- do calculate energy
509 cpassert(tmc_env%w_env%env_id_ener .GT. 0)
510 CALL calc_potential_energy(conf=conf, &
511 env_id=tmc_env%w_env%env_id_ener, &
512 exact_approx_pot=.true., &
513 tmc_env=tmc_env)
514 CASE DEFAULT
515 CALL cp_abort(__location__, &
516 "group participant got unknown working type "// &
517 cp_to_string(work_stat))
518 END SELECT
519 IF (ASSOCIATED(conf)) &
520 CALL deallocate_sub_tree_node(tree_elem=conf)
521 END DO worker_work_time
522 END IF
523 ! --------------------------------------------------------------------
524 ! finalizing analysis, writing files etc.
525 IF (ASSOCIATED(tmc_env%tmc_comp_set%para_env_m_ana)) THEN
526 DO itmp = 1, tmc_env%params%nr_temp
527 CALL analysis_restart_print(ana_env=ana_list(itmp)%temp)
528 IF (ASSOCIATED(conf)) &
529 CALL deallocate_sub_tree_node(tree_elem=ana_list(itmp)%temp%last_elem)
530 CALL finalize_tmc_analysis(ana_list(itmp)%temp)
531 END DO
532 END IF
533 !-- stopping and finalizing
534 ! sending back receipt for stopping
535 IF (master) THEN
536 ! NOT the analysis group
537 IF (tmc_env%tmc_comp_set%group_nr .GT. 0) THEN
538 ! remove the communicator in the external control for receiving exit tags
539 ! and sending additional information (e.g. the intermediate scf energies)
540 IF (tmc_env%params%use_scf_energy_info) THEN
541 IF (tmc_env%w_env%env_id_ener .GT. 0) THEN
542 itmp = tmc_env%w_env%env_id_ener
543 ELSE
544 itmp = tmc_env%w_env%env_id_approx
545 END IF
546 CALL remove_intermediate_info_comm(env_id=itmp)
547 END IF
548 END IF
549 IF (ASSOCIATED(tmc_env%tmc_comp_set%para_env_sub_group)) &
550 CALL stop_whole_group(para_env=tmc_env%tmc_comp_set%para_env_sub_group, &
551 tmc_params=tmc_env%params)
552
553 work_stat = tmc_status_stop_receipt
554 itmp = master_comm_id
555 CALL tmc_message(msg_type=work_stat, send_recv=send_msg, dest=itmp, &
556 para_env=para_env_m_w, &
557 tmc_params=tmc_env%params)
558 ELSE IF (ASSOCIATED(tmc_env%tmc_comp_set%para_env_sub_group)) THEN
559 work_stat = tmc_status_stop_receipt
560 itmp = master_comm_id
561 CALL tmc_message(msg_type=work_stat, send_recv=send_msg, dest=itmp, &
562 para_env=tmc_env%tmc_comp_set%para_env_sub_group, &
563 tmc_params=tmc_env%params)
564 END IF
565
566 IF (debug .GE. 5) &
567 WRITE (tmc_env%w_env%io_unit, *) "worker ", &
568 tmc_env%tmc_comp_set%para_env_sub_group%mepos, "of group ", &
569 tmc_env%tmc_comp_set%group_nr, "stops working!"
570
571 IF (PRESENT(ana_list)) THEN
572 DO itmp = 1, tmc_env%params%nr_temp
573 ana_list(itmp)%temp%atoms => null()
574 ana_list(itmp)%temp%cell => null()
575 END DO
576 END IF
577 IF (ASSOCIATED(conf)) &
578 CALL deallocate_sub_tree_node(tree_elem=conf)
579 IF (ASSOCIATED(ana_restart_conf)) DEALLOCATE (ana_restart_conf)
580
581 ! end the timing
582 CALL timestop(handle)
583 END SUBROUTINE do_tmc_worker
584
585! **************************************************************************************************
586!> \brief Nested Monte Carlo (NMC), do several Markov Chain Monte Carlo steps
587!> usually using the approximate potential, could be also Hybrid MC.
588!> The amount of steps are predefined by the user, but should be huge
589!> enough to reach the equilibrium state for this potential
590!> \param conf ...
591!> \param env_id ...
592!> \param tmc_env ...
593!> \param calc_status ...
594!> \param
595!> \author Mandes 11.2012
596! **************************************************************************************************
597 SUBROUTINE nested_markov_chain_mc(conf, env_id, tmc_env, calc_status)
598 TYPE(tree_type), POINTER :: conf
599 INTEGER, INTENT(IN) :: env_id
600 TYPE(tmc_env_type), POINTER :: tmc_env
601 INTEGER, INTENT(OUT) :: calc_status
602
603 CHARACTER(LEN=*), PARAMETER :: routinen = 'nested_markov_chain_MC'
604
605 INTEGER :: comm_dest, handle, substeps
606 LOGICAL :: accept, change_rejected, flag
607 REAL(kind=dp) :: rnd_nr
608 TYPE(tree_type), POINTER :: last_acc_conf
609
610 NULLIFY (last_acc_conf)
611
612 cpassert(ASSOCIATED(tmc_env))
613 cpassert(ASSOCIATED(tmc_env%params))
614 cpassert(ASSOCIATED(tmc_env%tmc_comp_set))
615 cpassert(ALLOCATED(tmc_env%rng_stream))
616 cpassert(ASSOCIATED(conf))
617 cpassert(conf%temp_created .GT. 0)
618 cpassert(conf%temp_created .LE. tmc_env%params%nr_temp)
619 cpassert(env_id .GT. 0)
620 mark_used(env_id)
621
622 ! start the timing
623 CALL timeset(routinen, handle)
624
625 CALL allocate_new_sub_tree_node(tmc_params=tmc_env%params, &
626 next_el=last_acc_conf, nr_dim=SIZE(conf%pos))
627
628 last_acc_conf%pos = conf%pos
629 last_acc_conf%box_scale = conf%box_scale
630
631 ! energy of the last accepted configuration
632 CALL calc_potential_energy(conf=last_acc_conf, &
633 env_id=tmc_env%w_env%env_id_approx, exact_approx_pot=.false., &
634 tmc_env=tmc_env)
635
636 nmc_steps: DO substeps = 1, int(tmc_env%params%move_types%mv_size(mv_type_nmc_moves, 1))
637 ! check for canceling message
638 IF (ASSOCIATED(tmc_env%tmc_comp_set%para_env_m_w)) THEN
639 flag = .false.
640 comm_dest = master_comm_id
641 ! check for new canceling message
642 CALL tmc_message(msg_type=calc_status, send_recv=recv_msg, &
643 dest=comm_dest, &
644 para_env=tmc_env%tmc_comp_set%para_env_m_w, &
645 tmc_params=tmc_env%params, success=flag)
646 END IF
647 comm_dest = bcast_group
648 CALL tmc_message(msg_type=calc_status, send_recv=send_msg, &
649 dest=comm_dest, &
650 para_env=tmc_env%tmc_comp_set%para_env_sub_group, &
651 tmc_params=tmc_env%params)
652 SELECT CASE (calc_status)
653 CASE (tmc_status_calculating)
654 ! keep on working
655 CASE (tmc_canceling_message)
656 ! nothing to do, because calculation CANCELING, exit with cancel status
657 EXIT nmc_steps
658 CASE DEFAULT
659 CALL cp_abort(__location__, &
660 "unknown status "//cp_to_string(calc_status)// &
661 "in the NMC routine, expect only caneling status. ")
662 END SELECT
663
664 ! set move type
665 CALL tmc_env%rng_stream%set( &
666 bg=conf%rng_seed(:, :, 1), cg=conf%rng_seed(:, :, 2), &
667 ig=conf%rng_seed(:, :, 3))
668 conf%move_type = select_random_move_type( &
669 move_types=tmc_env%params%nmc_move_types, &
670 rnd=tmc_env%rng_stream%next())
671 CALL tmc_env%rng_stream%get( &
672 bg=conf%rng_seed(:, :, 1), cg=conf%rng_seed(:, :, 2), &
673 ig=conf%rng_seed(:, :, 3))
674
675 ! do move
676 CALL change_pos(tmc_params=tmc_env%params, &
677 move_types=tmc_env%params%nmc_move_types, &
678 rng_stream=tmc_env%rng_stream, &
679 elem=conf, mv_conf=1, new_subbox=.false., &
680 move_rejected=change_rejected)
681 ! for Hybrid MC the change_pos is only velocity change,
682 ! the actual MD step hast to be done in this module for communication reason
683 IF (conf%move_type .EQ. mv_type_md) THEN
684 !TODO implement the MD part
685 !CALL calc_MD_step(...)
686 !CALL calc_calc_e_kin(...)
687 CALL cp_abort(__location__, &
688 "Hybrid MC is not implemented yet, "// &
689 "(no MD section in TMC yet). ")
690 END IF
691
692 ! update the subbox acceptance probabilities
693 CALL prob_update(move_types=tmc_env%params%nmc_move_types, elem=conf, &
694 acc=.NOT. change_rejected, subbox=.true., &
695 prob_opt=tmc_env%params%esimate_acc_prob)
696
697 ! calculate potential energy if necessary
698 IF (.NOT. change_rejected) THEN
699 CALL calc_potential_energy(conf=conf, &
700 env_id=tmc_env%w_env%env_id_approx, exact_approx_pot=.false., &
701 tmc_env=tmc_env)
702 ELSE
703 conf%e_pot_approx = huge(conf%e_pot_approx)
704 END IF
705
706 !check NMC step
707 CALL tmc_env%rng_stream%set( &
708 bg=conf%rng_seed(:, :, 1), cg=conf%rng_seed(:, :, 2), &
709 ig=conf%rng_seed(:, :, 3))
710 rnd_nr = tmc_env%rng_stream%next()
711 CALL tmc_env%rng_stream%get( &
712 bg=conf%rng_seed(:, :, 1), cg=conf%rng_seed(:, :, 2), &
713 ig=conf%rng_seed(:, :, 3))
714
715 IF (.NOT. change_rejected) THEN
716 CALL acceptance_check(tree_element=conf, parent_element=last_acc_conf, &
717 tmc_params=tmc_env%params, &
718 temperature=tmc_env%params%Temp(conf%temp_created), &
719 diff_pot_check=.false., &
720 accept=accept, approx_ener=.true., rnd_nr=rnd_nr)
721 ELSE
722 accept = .false.
723 END IF
724 ! update the NMC accpetance per move
725 CALL prob_update(move_types=tmc_env%params%nmc_move_types, elem=conf, &
726 acc=accept, prob_opt=tmc_env%params%esimate_acc_prob)
727
728 ! update last accepted configuration or actual configuration
729 IF (accept .AND. (.NOT. change_rejected)) THEN
730 last_acc_conf%pos = conf%pos
731 last_acc_conf%vel = conf%vel
732 last_acc_conf%e_pot_approx = conf%e_pot_approx
733 last_acc_conf%ekin = conf%ekin
734 last_acc_conf%ekin_before_md = conf%ekin_before_md
735 last_acc_conf%box_scale = conf%box_scale
736 ELSE
737 conf%pos = last_acc_conf%pos
738 conf%vel = last_acc_conf%vel
739 conf%box_scale = last_acc_conf%box_scale
740 END IF
741 END DO nmc_steps
742
743 ! result values of Nested Monte Carlo (NMC) steps
744 ! regard that the calculated potential energy is the one of the approximated potential
745 conf%pos = last_acc_conf%pos
746 conf%vel = last_acc_conf%vel
747 conf%e_pot_approx = last_acc_conf%e_pot_approx
748 conf%potential = 0.0_dp
749 conf%ekin = last_acc_conf%ekin
750 conf%ekin_before_md = last_acc_conf%ekin_before_md
751
752 CALL deallocate_sub_tree_node(tree_elem=last_acc_conf)
753
754 ! end the timing
755 CALL timestop(handle)
756 END SUBROUTINE nested_markov_chain_mc
757
758! **************************************************************************************************
759!> \brief get the initial confuguration (pos,...)
760!> \param tmc_params ...
761!> \param init_conf the structure the data should be stored
762!> force_env
763!> \param env_id ...
764!> \author Mandes 11.2012
765! **************************************************************************************************
766 SUBROUTINE get_initial_conf(tmc_params, init_conf, env_id)
767 TYPE(tmc_param_type), POINTER :: tmc_params
768 TYPE(tree_type), POINTER :: init_conf
769 INTEGER :: env_id
770
771 CHARACTER(LEN=*), PARAMETER :: routinen = 'get_initial_conf'
772
773 INTEGER :: handle, ierr, mol, ndim, nr_atoms
774 TYPE(cp_subsys_type), POINTER :: subsys
775 TYPE(f_env_type), POINTER :: f_env
776 TYPE(molecule_list_type), POINTER :: molecule_new
777
778 cpassert(.NOT. ASSOCIATED(init_conf))
779
780 ! start the timing
781 CALL timeset(routinen, handle)
782
783 ! get positions
784 CALL get_natom(env_id=env_id, n_atom=nr_atoms, ierr=ierr)
785 cpassert(ierr .EQ. 0)
786 ndim = 3*nr_atoms
787 CALL allocate_new_sub_tree_node(tmc_params=tmc_params, &
788 next_el=init_conf, nr_dim=ndim)
789 CALL get_pos(env_id=env_id, pos=init_conf%pos, n_el=SIZE(init_conf%pos), &
790 ierr=ierr)
791
792 ! get the molecule info
793 CALL f_env_get_from_id(env_id, f_env)
794 CALL force_env_get(f_env%force_env, subsys=subsys)
795
796 CALL cp_subsys_get(subsys=subsys, molecules=molecule_new)
797 loop_mol: DO mol = 1, SIZE(molecule_new%els(:))
798 init_conf%mol(molecule_new%els(mol)%first_atom: &
799 molecule_new%els(mol)%last_atom) = mol
800 END DO loop_mol
801
802 ! end the timing
803 CALL timestop(handle)
804
805 END SUBROUTINE get_initial_conf
806
807! **************************************************************************************************
808!> \brief get the pointer to the atoms, for easy handling
809!> \param env_id ...
810!> \param atoms pointer to atomic_kind
811!> \param cell ...
812!> \author Mandes 01.2013
813! **************************************************************************************************
814 SUBROUTINE get_atom_kinds_and_cell(env_id, atoms, cell)
815 INTEGER :: env_id
816 TYPE(tmc_atom_type), DIMENSION(:), POINTER :: atoms
817 TYPE(cell_type), POINTER :: cell
818
819 INTEGER :: iparticle, nr_atoms, nunits_tot
820 TYPE(cell_type), POINTER :: cell_tmp
821 TYPE(cp_subsys_type), POINTER :: subsys
822 TYPE(f_env_type), POINTER :: f_env
823 TYPE(particle_list_type), POINTER :: particles
824
825 NULLIFY (f_env, subsys, particles)
826 nr_atoms = 0
827
828 cpassert(env_id .GT. 0)
829 cpassert(.NOT. ASSOCIATED(atoms))
830 cpassert(.NOT. ASSOCIATED(cell))
831
832 CALL f_env_get_from_id(env_id, f_env)
833 nr_atoms = force_env_get_natom(f_env%force_env)
834 CALL force_env_get(f_env%force_env, subsys=subsys, cell=cell_tmp)
835 ALLOCATE (cell)
836 CALL cell_copy(cell_in=cell_tmp, cell_out=cell)
837
838 !get atom kinds
839 CALL allocate_tmc_atom_type(atoms, nr_atoms)
840 CALL cp_subsys_get(subsys, particles=particles)
841 nunits_tot = SIZE(particles%els(:))
842 IF (nunits_tot .GT. 0) THEN
843 DO iparticle = 1, nunits_tot
844 atoms(iparticle)%name = particles%els(iparticle)%atomic_kind%name
845 atoms(iparticle)%mass = particles%els(iparticle)%atomic_kind%mass
846 END DO
847 cpassert(iparticle - 1 .EQ. nr_atoms)
848 END IF
849 END SUBROUTINE get_atom_kinds_and_cell
850
851! **************************************************************************************************
852!> \brief set the communicator in the SCF environment
853!> to receive the intermediate energies on the (global) master side
854!> \param comm the master-worker communicator
855!> \param env_id the ID of the related force environment
856!> \author Mandes 10.2013
857! **************************************************************************************************
858 SUBROUTINE set_intermediate_info_comm(comm, env_id)
859 CLASS(mp_comm_type), INTENT(IN) :: comm
860 INTEGER :: env_id
861
862 CHARACTER(LEN=default_string_length) :: description
863 REAL(kind=dp), DIMENSION(3) :: values
864 TYPE(cp_result_type), POINTER :: results
865 TYPE(cp_subsys_type), POINTER :: subsys
866 TYPE(f_env_type), POINTER :: f_env
867
868 NULLIFY (results, subsys)
869 cpassert(env_id .GT. 0)
870
871 CALL f_env_get_from_id(env_id, f_env)
872
873 cpassert(ASSOCIATED(f_env))
874 cpassert(ASSOCIATED(f_env%force_env))
875 IF (.NOT. ASSOCIATED(f_env%force_env%qs_env)) &
876 CALL cp_abort(__location__, &
877 "the intermediate SCF energy request can not be set "// &
878 "employing this force environment! ")
879
880 ! set the information
881 values(1) = real(comm%get_handle(), kind=dp)
882 values(2) = real(master_comm_id, kind=dp)
883 values(3) = real(tmc_stat_scf_step_ener_receive, kind=dp)
884 description = "[EXT_SCF_ENER_COMM]"
885
886 ! set the communicator information in the qs_env result container
887 CALL force_env_get(f_env%force_env, subsys=subsys)
888 CALL cp_subsys_get(subsys, results=results)
889 CALL put_results(results, description=description, values=values)
890 END SUBROUTINE set_intermediate_info_comm
891
892! **************************************************************************************************
893!> \brief set the communicator in the SCF environment
894!> to receive the intermediate energies on the (global) master side
895!> \param env_id the ID of the related force environment
896!> \author Mandes 10.2013
897! **************************************************************************************************
898 SUBROUTINE remove_intermediate_info_comm(env_id)
899 INTEGER :: env_id
900
901 CHARACTER(LEN=default_string_length) :: description
902 TYPE(cp_result_type), POINTER :: results
903 TYPE(cp_subsys_type), POINTER :: subsys
904 TYPE(f_env_type), POINTER :: f_env
905
906 NULLIFY (subsys, results)
907 cpassert(env_id .GT. 0)
908
909 CALL f_env_get_from_id(env_id, f_env)
910
911 cpassert(ASSOCIATED(f_env))
912 cpassert(ASSOCIATED(f_env%force_env))
913 IF (.NOT. ASSOCIATED(f_env%force_env%qs_env)) &
914 CALL cp_abort(__location__, &
915 "the SCF intermediate energy communicator can not be "// &
916 "removed! ")
917
918 description = "[EXT_SCF_ENER_COMM]"
919
920 ! set the communicator information in the qs_env result container
921 CALL force_env_get(f_env%force_env, subsys=subsys)
922 CALL cp_subsys_get(subsys, results=results)
923 CALL cp_results_erase(results, description=description)
924 END SUBROUTINE remove_intermediate_info_comm
925
926END 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:117
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:126
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:362
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)
returns information about various attributes of the given subsys
Definition cp_subsys_types.F:345
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:421
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:1007
f77_interface::get_pos
subroutine, public get_pos(env_id, pos, n_el, ierr)
gets the positions of the particles
Definition f77_interface.F:1212
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:537
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:342
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: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::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::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:465
tmc_analysis::analysis_restart_print
subroutine, public analysis_restart_print(ana_env)
print analysis restart file
Definition tmc_analysis.F:269
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:116
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:1562
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:1599
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:848
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:869
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:705
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:394
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
cell_types::cell_type
Type defining parameters related to the simulation cell.
Definition cell_types.F:55
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:163
message_passing::mp_comm_type
Definition message_passing.F:189
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:763
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