Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \brief module contains the master routine handling the tree creation,
10 : !> communication with workers and task distribution
11 : !> For each idle working group the master creates a new global tree
12 : !> element, and if neccessay a related sub tree element,
13 : !> OR find the next element to calculate the exact energy.
14 : !> Goal is to keep at least the exact energy calculation working groups
15 : !> as busy as possible.
16 : !> Master also checks for incomming results and update the tree and the
17 : !> acceptance ratios.
18 : !> \par History
19 : !> 11.2012 created [Mandes Schoenherr]
20 : !> \author Mandes
21 : ! **************************************************************************************************
22 :
23 : MODULE tmc_master
24 : USE cell_methods, ONLY: init_cell
25 : USE cp_external_control, ONLY: external_control
26 : USE cp_log_handling, ONLY: cp_to_string
27 : USE global_types, ONLY: global_environment_type
28 : USE kinds, ONLY: dp,&
29 : int_8
30 : USE machine, ONLY: m_flush,&
31 : m_memory,&
32 : m_walltime
33 : USE message_passing, ONLY: mp_para_env_type
34 : USE tmc_calculations, ONLY: get_subtree_efficiency
35 : USE tmc_cancelation, ONLY: free_cancelation_list
36 : USE tmc_dot_tree, ONLY: create_dot_color,&
37 : create_global_tree_dot_color,&
38 : finalize_draw_tree,&
39 : init_draw_trees
40 : USE tmc_file_io, ONLY: print_restart_file,&
41 : write_element_in_file
42 : USE tmc_messages, ONLY: communicate_atom_types,&
43 : recv_msg,&
44 : send_msg,&
45 : stop_whole_group,&
46 : tmc_message
47 : USE tmc_move_handle, ONLY: check_moves,&
48 : print_move_types
49 : USE tmc_stati, ONLY: &
50 : TMC_CANCELING_MESSAGE, TMC_CANCELING_RECEIPT, TMC_STATUS_FAILED, &
51 : TMC_STATUS_WAIT_FOR_NEW_TASK, TMC_STATUS_WORKER_INIT, TMC_STAT_ANALYSIS_REQUEST, &
52 : TMC_STAT_ANALYSIS_RESULT, TMC_STAT_APPROX_ENERGY_REQUEST, TMC_STAT_APPROX_ENERGY_RESULT, &
53 : TMC_STAT_ENERGY_REQUEST, TMC_STAT_ENERGY_RESULT, TMC_STAT_INIT_ANALYSIS, &
54 : TMC_STAT_MD_REQUEST, TMC_STAT_MD_RESULT, TMC_STAT_NMC_REQUEST, TMC_STAT_NMC_RESULT, &
55 : TMC_STAT_SCF_STEP_ENER_RECEIVE, TMC_STAT_START_CONF_REQUEST, TMC_STAT_START_CONF_RESULT
56 : USE tmc_tree_acceptance, ONLY: check_acceptance_of_depending_subtree_nodes,&
57 : check_elements_for_acc_prob_update,&
58 : tree_update
59 : USE tmc_tree_build, ONLY: create_new_gt_tree_node,&
60 : deallocate_sub_tree_node,&
61 : finalize_init,&
62 : finalize_trees,&
63 : init_tree_mod,&
64 : remove_all_trees
65 : USE tmc_tree_search, ONLY: count_nodes_in_trees,&
66 : count_prepared_nodes_in_trees,&
67 : search_next_energy_calc
68 : USE tmc_tree_types, ONLY: &
69 : elem_array_type, elem_list_type, global_tree_type, status_accepted, &
70 : status_calc_approx_ener, status_calculate_MD, status_calculate_NMC_steps, &
71 : status_calculate_energy, status_calculated, status_cancel_ener, status_cancel_nmc, &
72 : status_canceled_ener, status_canceled_nmc, status_created, status_rejected, tree_type
73 : USE tmc_types, ONLY: tmc_env_type
74 : #include "../base/base_uses.f90"
75 :
76 : IMPLICIT NONE
77 :
78 : PRIVATE
79 :
80 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'tmc_master'
81 :
82 : PUBLIC :: do_tmc_master
83 :
84 : INTEGER, PARAMETER :: DEBUG = 0
85 :
86 : CONTAINS
87 :
88 : ! **************************************************************************************************
89 : !> \brief send cancel request to all workers processing elements in the list
90 : !> \param cancel_list list with elements to cancel
91 : !> \param work_list list with all elements processed by working groups
92 : !> \param cancel_count counter of canceled elements
93 : !> \param para_env communication environment
94 : !> \param tmc_env ...
95 : !> \author Mandes 12.2012
96 : ! **************************************************************************************************
97 8789 : SUBROUTINE cancel_calculations(cancel_list, work_list, cancel_count, &
98 : para_env, tmc_env)
99 : TYPE(elem_list_type), POINTER :: cancel_list
100 : TYPE(elem_array_type), DIMENSION(:), POINTER :: work_list
101 : INTEGER :: cancel_count
102 : TYPE(mp_para_env_type), POINTER :: para_env
103 : TYPE(tmc_env_type), POINTER :: tmc_env
104 :
105 : INTEGER :: i, stat, wg
106 : TYPE(elem_list_type), POINTER :: tmp_element
107 :
108 8789 : IF (.NOT. ASSOCIATED(cancel_list)) RETURN
109 0 : NULLIFY (tmp_element)
110 :
111 0 : CPASSERT(ASSOCIATED(tmc_env))
112 0 : CPASSERT(ASSOCIATED(tmc_env%params))
113 0 : CPASSERT(ASSOCIATED(tmc_env%m_env))
114 0 : CPASSERT(ASSOCIATED(work_list))
115 0 : CPASSERT(ASSOCIATED(para_env))
116 :
117 0 : stat = TMC_STATUS_FAILED
118 0 : wg = -1
119 0 : cancel_elem_loop: DO
120 : ! find certain working group calculating this element
121 0 : working_elem_loop: DO i = 1, SIZE(work_list)
122 : ! in special cases element could be distributed to several working groups,
123 : ! but all, except of one, should already be in canceling process
124 0 : IF ((.NOT. work_list(i)%canceled) .AND. &
125 0 : ASSOCIATED(work_list(i)%elem)) THEN
126 0 : IF (ASSOCIATED(cancel_list%elem, work_list(i)%elem)) THEN
127 0 : stat = TMC_CANCELING_MESSAGE
128 0 : wg = i
129 0 : EXIT working_elem_loop
130 : END IF
131 : END IF
132 : END DO working_elem_loop
133 :
134 0 : CPASSERT(wg >= 0)
135 0 : CPASSERT(stat /= TMC_STATUS_FAILED)
136 0 : CPASSERT(work_list(wg)%elem%stat /= status_calc_approx_ener)
137 :
138 : IF (DEBUG >= 1) THEN
139 : WRITE (tmc_env%m_env%io_unit, *) &
140 : "TMC|master: cancel group "//cp_to_string(wg)
141 : END IF
142 : CALL tmc_message(msg_type=stat, send_recv=send_msg, dest=wg, &
143 0 : para_env=para_env, tmc_params=tmc_env%params)
144 0 : work_list(wg)%canceled = .TRUE.
145 :
146 : ! counting the amount of canceled elements
147 0 : cancel_count = cancel_count + 1
148 :
149 : ! delete element from canceling list
150 0 : IF (.NOT. ASSOCIATED(cancel_list%next)) THEN
151 0 : DEALLOCATE (cancel_list)
152 : cancel_list => NULL()
153 : EXIT cancel_elem_loop
154 : ELSE
155 0 : tmp_element => cancel_list%next
156 0 : DEALLOCATE (cancel_list)
157 0 : cancel_list => tmp_element
158 : END IF
159 : END DO cancel_elem_loop
160 : END SUBROUTINE cancel_calculations
161 :
162 : ! **************************************************************************************************
163 : !> \brief send analysis request to a worker
164 : !> \param ana_list list with elements to be analysed
165 : !> \param ana_worker_info ...
166 : !> \param para_env communication environment
167 : !> \param tmc_env ...
168 : !> \author Mandes 12.2012
169 : ! **************************************************************************************************
170 255431 : SUBROUTINE send_analysis_tasks(ana_list, ana_worker_info, para_env, tmc_env)
171 : TYPE(elem_list_type), POINTER :: ana_list
172 : TYPE(elem_array_type), DIMENSION(:), POINTER :: ana_worker_info
173 : TYPE(mp_para_env_type), POINTER :: para_env
174 : TYPE(tmc_env_type), POINTER :: tmc_env
175 :
176 : INTEGER :: dest, stat, wg
177 : TYPE(elem_list_type), POINTER :: list_tmp
178 :
179 255431 : NULLIFY (list_tmp)
180 :
181 255431 : CPASSERT(ASSOCIATED(ana_worker_info))
182 255431 : CPASSERT(ASSOCIATED(para_env))
183 :
184 255431 : wg_loop: DO wg = 1, SIZE(ana_worker_info)
185 0 : IF (.NOT. ASSOCIATED(ana_list)) EXIT wg_loop
186 255431 : IF (.NOT. ana_worker_info(wg)%busy) THEN
187 0 : stat = TMC_STAT_ANALYSIS_REQUEST
188 0 : dest = wg
189 : CALL tmc_message(msg_type=stat, send_recv=send_msg, dest=dest, &
190 : para_env=para_env, tmc_params=tmc_env%params, &
191 0 : list_elem=ana_list)
192 0 : IF (.NOT. ASSOCIATED(ana_list%next)) THEN
193 0 : DEALLOCATE (ana_list)
194 : ana_list => NULL()
195 : ELSE
196 0 : list_tmp => ana_list%next
197 0 : DEALLOCATE (ana_list)
198 0 : ana_list => list_tmp
199 : END IF
200 : END IF
201 : END DO wg_loop
202 255431 : END SUBROUTINE send_analysis_tasks
203 :
204 : ! **************************************************************************************************
205 : !> \brief global master handling tree creation and communication/work
206 : !> distribution with workers
207 : !> \param tmc_env structure for storing all the tmc parameters
208 : !> \param globenv global environment for external control
209 : !> \author Mandes 11.2012
210 : ! **************************************************************************************************
211 14 : SUBROUTINE do_tmc_master(tmc_env, globenv)
212 : TYPE(tmc_env_type), POINTER :: tmc_env
213 : TYPE(global_environment_type), POINTER :: globenv
214 :
215 : CHARACTER(LEN=*), PARAMETER :: routineN = 'do_tmc_master'
216 :
217 : INTEGER :: cancel_count, handle, last_output, reactivation_cc_count, &
218 : reactivation_ener_count, restart_count, restarted_elem_nr, stat, walltime_delay, &
219 : walltime_offset, wg, worker_counter
220 : INTEGER(KIND=int_8) :: mem
221 : INTEGER, DIMENSION(6) :: nr_of_job
222 14 : INTEGER, DIMENSION(:), POINTER :: tree_elem_counters, tree_elem_heads
223 : LOGICAL :: external_stop, flag, l_update_tree
224 : REAL(KIND=dp) :: run_time_start
225 : REAL(KIND=dp), DIMENSION(4) :: worker_timings_aver
226 14 : REAL(KIND=dp), DIMENSION(:), POINTER :: efficiency
227 14 : TYPE(elem_array_type), DIMENSION(:), POINTER :: ana_worker_info, worker_info
228 : TYPE(global_tree_type), POINTER :: gt_elem_tmp
229 : TYPE(tree_type), POINTER :: init_conf
230 :
231 14 : external_stop = .FALSE.
232 14 : restarted_elem_nr = 0
233 14 : NULLIFY (init_conf, worker_info, ana_worker_info, gt_elem_tmp, tree_elem_counters)
234 :
235 0 : CPASSERT(ASSOCIATED(tmc_env))
236 :
237 14 : CPASSERT(tmc_env%tmc_comp_set%group_nr == 0)
238 14 : CPASSERT(ASSOCIATED(tmc_env%tmc_comp_set))
239 14 : CPASSERT(ASSOCIATED(tmc_env%tmc_comp_set%para_env_m_w))
240 :
241 14 : CPASSERT(ASSOCIATED(tmc_env%m_env))
242 :
243 : !-- run time measurment, to end just in time
244 : ! start the timing
245 14 : CALL timeset(routineN, handle)
246 14 : run_time_start = m_walltime()
247 14 : walltime_delay = 0
248 14 : walltime_offset = 20 ! default value the whole program needs to finalize
249 :
250 : ! initialize the different modules
251 14 : IF (tmc_env%params%DRAW_TREE) THEN
252 1 : CALL init_draw_trees(tmc_params=tmc_env%params)
253 : END IF
254 :
255 : !-- initialize variables
256 : ! nr_of_job: counting the different task send / received
257 : ! (1:NMC submitted, 2:energies submitted, 3:NMC finished 4:energy finished, 5:NMC canceled, 6:energy canceled)
258 14 : nr_of_job(:) = 0
259 14 : worker_counter = -1
260 14 : reactivation_ener_count = 0
261 14 : reactivation_cc_count = 0
262 14 : cancel_count = 0
263 54 : tmc_env%m_env%result_count = 0
264 14 : l_update_tree = .FALSE.
265 14 : restart_count = 1
266 14 : last_output = -1
267 : ! average timings
268 : ! (1:calculated NMC, 2:calculated ener, 3:canceled NMC, 4: canceled ener)
269 14 : worker_timings_aver(:) = 0.0_dp
270 : ! remembers state of workers and their actual configurations
271 : ! the actual working group, communicating with
272 56 : ALLOCATE (worker_info(tmc_env%tmc_comp_set%para_env_m_w%num_pe - 1))
273 28 : ALLOCATE (ana_worker_info(tmc_env%tmc_comp_set%para_env_m_ana%num_pe - 1))
274 :
275 : ! get the start configuration form the first (exact energy) worker,
276 : ! master should/could have no Force environment
277 14 : stat = TMC_STAT_START_CONF_REQUEST
278 14 : wg = 1
279 : CALL tmc_message(msg_type=stat, send_recv=send_msg, dest=wg, &
280 : para_env=tmc_env%tmc_comp_set%para_env_m_w, &
281 : tmc_params=tmc_env%params, &
282 14 : wait_for_message=.TRUE.)
283 : !-- wait for start configuration results and number of dimensions
284 : !-- get start configuration (init_conf element should not be allocated already)
285 : CALL tmc_message(msg_type=stat, send_recv=recv_msg, dest=wg, &
286 : para_env=tmc_env%tmc_comp_set%para_env_m_w, &
287 : tmc_params=tmc_env%params, &
288 14 : elem=init_conf, success=flag, wait_for_message=.TRUE.)
289 14 : IF (stat /= TMC_STAT_START_CONF_RESULT) THEN
290 : CALL cp_abort(__LOCATION__, &
291 : "receiving start configuration failed, received stat "// &
292 0 : cp_to_string(stat))
293 : END IF
294 : ! get the atom names from first energy worker
295 : CALL communicate_atom_types(atoms=tmc_env%params%atoms, &
296 : source=1, &
297 14 : para_env=tmc_env%tmc_comp_set%para_env_m_first_w)
298 :
299 14 : CALL init_cell(cell=tmc_env%params%cell)
300 :
301 : ! check the configuration consitency with selected moves
302 : CALL check_moves(tmc_params=tmc_env%params, &
303 : move_types=tmc_env%params%move_types, &
304 14 : mol_array=init_conf%mol)
305 14 : IF (ASSOCIATED(tmc_env%params%nmc_move_types)) THEN
306 : CALL check_moves(tmc_params=tmc_env%params, &
307 : move_types=tmc_env%params%nmc_move_types, &
308 5 : mol_array=init_conf%mol)
309 : END IF
310 :
311 : ! set initial configuration
312 : ! set initial random number generator seed (rng seed)
313 : ! initialize the tree structure espacially for parallel tmepering,
314 : ! seting the subtrees
315 : CALL init_tree_mod(start_elem=init_conf, tmc_env=tmc_env, &
316 : job_counts=nr_of_job, &
317 14 : worker_timings=worker_timings_aver)
318 :
319 : ! init restart counter (espacially for restart case)
320 14 : IF (tmc_env%m_env%restart_out_step /= 0) THEN
321 : restart_count = INT(tmc_env%m_env%result_count(0)/ &
322 3 : REAL(tmc_env%m_env%restart_out_step, KIND=dp)) + 1
323 : END IF
324 14 : restarted_elem_nr = tmc_env%m_env%result_count(0)
325 :
326 : !TODO check conf and cell of both input files (cell has to be equal,
327 : ! because it is used as reference cell for scaling the cell)
328 : ! communicate the reference cell size
329 28 : DO wg = 1, tmc_env%tmc_comp_set%para_env_m_w%num_pe - 1
330 14 : stat = TMC_STATUS_WORKER_INIT
331 : CALL tmc_message(msg_type=stat, send_recv=send_msg, dest=wg, &
332 : para_env=tmc_env%tmc_comp_set%para_env_m_w, &
333 28 : tmc_params=tmc_env%params)
334 : END DO
335 :
336 : ! send the atom informations to all analysis workers
337 14 : IF (tmc_env%tmc_comp_set%para_env_m_ana%num_pe > 1) THEN
338 0 : DO wg = 1, tmc_env%tmc_comp_set%para_env_m_ana%num_pe - 1
339 0 : stat = TMC_STAT_INIT_ANALYSIS
340 : CALL tmc_message(msg_type=stat, send_recv=send_msg, dest=wg, &
341 : para_env=tmc_env%tmc_comp_set%para_env_m_ana, &
342 : result_count=tmc_env%m_env%result_count, &
343 : tmc_params=tmc_env%params, &
344 : elem=init_conf, &
345 0 : wait_for_message=.TRUE.)
346 : END DO
347 : CALL communicate_atom_types(atoms=tmc_env%params%atoms, &
348 : source=0, &
349 0 : para_env=tmc_env%tmc_comp_set%para_env_m_ana)
350 : END IF
351 :
352 14 : CALL deallocate_sub_tree_node(tree_elem=init_conf)
353 :
354 : ! regtest output
355 14 : IF (tmc_env%params%print_test_output .OR. DEBUG > 0) THEN
356 14 : WRITE (tmc_env%m_env%io_unit, *) "TMC|first_global_tree_rnd_nr_X= ", &
357 28 : tmc_env%m_env%gt_head%rnd_nr
358 : END IF
359 :
360 : ! calculate the approx energy of the first element (later the exact)
361 14 : IF (tmc_env%m_env%gt_head%conf(1)%elem%stat == status_calc_approx_ener) THEN
362 5 : wg = 1
363 5 : IF (tmc_env%tmc_comp_set%group_cc_nr > 0) THEN
364 0 : wg = tmc_env%tmc_comp_set%group_ener_nr + 1
365 : END IF
366 5 : stat = TMC_STAT_APPROX_ENERGY_REQUEST
367 : CALL tmc_message(msg_type=stat, send_recv=send_msg, dest=wg, &
368 : para_env=tmc_env%tmc_comp_set%para_env_m_w, &
369 : tmc_params=tmc_env%params, &
370 5 : elem=tmc_env%m_env%gt_head%conf(1)%elem)
371 5 : worker_info(wg)%busy = .TRUE.
372 5 : worker_info(wg)%elem => tmc_env%m_env%gt_head%conf(1)%elem
373 5 : init_conf => tmc_env%m_env%gt_head%conf(1)%elem
374 9 : ELSE IF (tmc_env%m_env%gt_head%conf(1)%elem%stat == status_created) THEN
375 7 : init_conf => tmc_env%m_env%gt_head%conf(1)%elem
376 : ! calculation will be done automatically,
377 : ! by searching the next conf for energy calculation
378 : END IF
379 : !-- START WORK --!
380 : !-- distributing work:
381 : ! 1. receive incoming results
382 : ! 2. check new results in tree
383 : ! 3. if idle worker, create new tree element and send them to worker
384 255431 : task_loop: DO
385 : ! =======================================================================
386 : !-- RECEIVING ALL incoming messages and handling them
387 : ! results of tree node 1 is distributed to all other subtree nodes
388 : ! =======================================================================
389 : worker_request_loop: DO
390 259825 : wg = 1
391 259825 : flag = .FALSE.
392 : CALL tmc_message(msg_type=stat, send_recv=recv_msg, dest=wg, &
393 : para_env=tmc_env%tmc_comp_set%para_env_m_w, &
394 : tmc_params=tmc_env%params, &
395 259825 : elem_array=worker_info(:), success=flag)
396 :
397 259825 : IF (flag .EQV. .FALSE.) EXIT worker_request_loop
398 : ! messages from worker group could be faster then the canceling request
399 4394 : IF (worker_info(wg)%canceled .AND. (stat /= TMC_CANCELING_RECEIPT)) THEN
400 : IF (DEBUG >= 1) THEN
401 : WRITE (tmc_env%m_env%io_unit, *) &
402 : "TMC|master: recv stat "//cp_to_string(stat)// &
403 : " of canceled worker group"
404 : END IF
405 : CYCLE worker_request_loop
406 : END IF
407 :
408 : ! in case of parallel tempering canceled element could be reactivated,
409 : ! calculated faster and deleted
410 4394 : IF (.NOT. ASSOCIATED(worker_info(wg)%elem)) THEN
411 : CALL cp_abort(__LOCATION__, &
412 : "no tree elem exist when receiving stat "// &
413 0 : cp_to_string(stat)//"of group"//cp_to_string(wg))
414 : END IF
415 :
416 : IF (DEBUG >= 1) THEN
417 : WRITE (tmc_env%m_env%io_unit, *) &
418 : "TMC|master: received stat "//cp_to_string(stat)// &
419 : " of sub tree "//cp_to_string(worker_info(wg)%elem%sub_tree_nr)// &
420 : " elem"//cp_to_string(worker_info(wg)%elem%nr)// &
421 : " with stat"//cp_to_string(worker_info(wg)%elem%stat)// &
422 : " of group"//cp_to_string(wg)//" group canceled ", worker_info(wg)%canceled
423 : END IF
424 255431 : SELECT CASE (stat)
425 : ! -- FAILED --------------------------
426 : CASE (TMC_STATUS_FAILED)
427 0 : EXIT task_loop
428 : ! -- CANCEL_RECEIPT ------------------
429 : CASE (TMC_CANCELING_RECEIPT)
430 : ! worker should got cancel message before
431 0 : CPASSERT(worker_info(wg)%canceled)
432 0 : worker_info(wg)%canceled = .FALSE.
433 0 : worker_info(wg)%busy = .FALSE.
434 :
435 0 : IF (ASSOCIATED(worker_info(wg)%elem)) THEN
436 0 : SELECT CASE (worker_info(wg)%elem%stat)
437 : CASE (status_cancel_ener)
438 : !-- timings
439 : worker_timings_aver(4) = (worker_timings_aver(4)*nr_of_job(6) + &
440 0 : (m_walltime() - worker_info(wg)%start_time))/REAL(nr_of_job(6) + 1, KIND=dp)
441 0 : nr_of_job(6) = nr_of_job(6) + 1
442 :
443 0 : worker_info(wg)%elem%stat = status_canceled_ener
444 0 : worker_info(wg)%elem%potential = 8000.0_dp
445 0 : IF (tmc_env%params%DRAW_TREE) THEN
446 : CALL create_dot_color(tree_element=worker_info(wg)%elem, &
447 0 : tmc_params=tmc_env%params)
448 : END IF
449 : CASE (status_cancel_nmc)
450 : !-- timings
451 : worker_timings_aver(3) = (worker_timings_aver(3)*nr_of_job(5) + &
452 0 : (m_walltime() - worker_info(wg)%start_time))/REAL(nr_of_job(5) + 1, KIND=dp)
453 0 : nr_of_job(5) = nr_of_job(5) + 1
454 :
455 0 : worker_info(wg)%elem%stat = status_canceled_nmc
456 0 : worker_info(wg)%elem%potential = 8000.0_dp
457 0 : IF (tmc_env%params%DRAW_TREE) THEN
458 : CALL create_dot_color(tree_element=worker_info(wg)%elem, &
459 0 : tmc_params=tmc_env%params)
460 : END IF
461 : CASE DEFAULT
462 : ! the subtree element is again in use (reactivated)
463 : END SELECT
464 0 : worker_info(wg)%elem => NULL()
465 : END IF
466 : ! -- START_CONF_RESULT ---------------
467 : CASE (TMC_STAT_START_CONF_RESULT)
468 : ! start configuration should already be handeled
469 0 : CPABORT("TMC_STAT_START_CONF_RESULT is invalid")
470 : ! -- ENERGY RESULT -----------------
471 : CASE (TMC_STAT_APPROX_ENERGY_RESULT)
472 14 : nr_of_job(3) = nr_of_job(3) + 1
473 14 : worker_info(wg)%busy = .FALSE.
474 14 : worker_info(wg)%elem%stat = status_created
475 14 : IF (tmc_env%params%DRAW_TREE) THEN
476 : CALL create_dot_color(tree_element=worker_info(wg)%elem, &
477 0 : tmc_params=tmc_env%params)
478 : END IF
479 14 : worker_info(wg)%elem => NULL()
480 : ! nothing to do, the approximate potential
481 : ! should be updated in the message interface
482 : ! -- NMC / MD RESULT -----------------
483 : CASE (TMC_STAT_NMC_RESULT, TMC_STAT_MD_RESULT)
484 57 : IF (.NOT. worker_info(wg)%canceled) worker_info(wg)%busy = .FALSE.
485 : !-- timings for Nested Monte Carlo calculation
486 : worker_timings_aver(1) = (worker_timings_aver(1)*nr_of_job(3) + &
487 57 : (m_walltime() - worker_info(wg)%start_time))/REAL(nr_of_job(3) + 1, KIND=dp)
488 57 : nr_of_job(3) = nr_of_job(3) + 1
489 :
490 57 : worker_info(wg)%start_time = m_walltime() - worker_info(wg)%start_time
491 57 : CALL set_walltime_delay(worker_info(wg)%start_time, walltime_delay)
492 57 : worker_info(wg)%elem%stat = status_created
493 57 : IF (tmc_env%params%DRAW_TREE) THEN
494 : CALL create_dot_color(tree_element=worker_info(wg)%elem, &
495 0 : tmc_params=tmc_env%params)
496 : END IF
497 : !-- send energy request
498 : ! in case of one singe input file, energy is already calculated
499 57 : IF (tmc_env%params%NMC_inp_file == "") THEN
500 0 : worker_info(wg)%elem%potential = worker_info(wg)%elem%e_pot_approx
501 0 : worker_info(wg)%elem%stat = status_calculated
502 : ! check acceptance of depending nodes
503 0 : IF (.NOT. (ASSOCIATED(worker_info(wg)%elem, init_conf))) THEN
504 : CALL check_acceptance_of_depending_subtree_nodes(tree_elem=worker_info(wg)%elem, &
505 0 : tmc_env=tmc_env)
506 : END IF
507 0 : IF (tmc_env%params%DRAW_TREE) THEN
508 : CALL create_dot_color(tree_element=worker_info(wg)%elem, &
509 0 : tmc_params=tmc_env%params)
510 : END IF
511 : !-- CANCELING the calculations of the elements, which are definetively not needed anymore
512 : CALL cancel_calculations(cancel_list=tmc_env%m_env%cancelation_list, &
513 : work_list=worker_info, &
514 : para_env=tmc_env%tmc_comp_set%para_env_m_w, &
515 : tmc_env=tmc_env, &
516 0 : cancel_count=cancel_count)
517 0 : worker_info(wg)%elem => NULL()
518 : ELSE
519 : ! if all working groups are equal, the same group calculates the energy
520 : IF (tmc_env%tmc_comp_set%group_cc_nr <= 0 &
521 57 : .AND. (.NOT. worker_info(wg)%canceled)) THEN
522 57 : worker_info(wg)%elem%stat = status_calculate_energy
523 57 : stat = TMC_STAT_ENERGY_REQUEST
524 : ! immediately send energy request
525 : CALL tmc_message(msg_type=stat, send_recv=send_msg, dest=wg, &
526 : para_env=tmc_env%tmc_comp_set%para_env_m_w, &
527 : tmc_params=tmc_env%params, &
528 57 : elem=worker_info(wg)%elem)
529 57 : worker_info(wg)%busy = .TRUE.
530 57 : nr_of_job(2) = nr_of_job(2) + 1
531 57 : IF (tmc_env%params%DRAW_TREE) THEN
532 : CALL create_dot_color(tree_element=worker_info(wg)%elem, &
533 0 : tmc_params=tmc_env%params)
534 : END IF
535 : !-- set start time for energy calculation
536 57 : worker_info(wg)%start_time = m_walltime()
537 : ELSE
538 0 : worker_info(wg)%elem => NULL()
539 : END IF
540 : END IF
541 : ! -- ENERGY RESULT --------------------
542 : CASE (TMC_STAT_ENERGY_RESULT)
543 : !-- timings
544 : worker_timings_aver(2) = (worker_timings_aver(2)*nr_of_job(4) + &
545 4323 : (m_walltime() - worker_info(wg)%start_time))/REAL(nr_of_job(4) + 1, KIND=dp)
546 4323 : nr_of_job(4) = nr_of_job(4) + 1
547 :
548 4323 : worker_info(wg)%start_time = m_walltime() - worker_info(wg)%start_time
549 4323 : CALL set_walltime_delay(worker_info(wg)%start_time, walltime_delay)
550 :
551 4323 : IF (.NOT. worker_info(wg)%canceled) THEN
552 4323 : worker_info(wg)%busy = .FALSE.
553 : END IF
554 : ! the first node in tree is always accepted.!.
555 4323 : IF (ASSOCIATED(worker_info(wg)%elem, init_conf)) THEN
556 : !-- distribute energy of first element to all subtrees
557 : CALL finalize_init(gt_tree_ptr=tmc_env%m_env%gt_head, &
558 12 : tmc_env=tmc_env)
559 12 : IF (tmc_env%params%DRAW_TREE) THEN
560 : CALL create_global_tree_dot_color(gt_tree_element=tmc_env%m_env%gt_act, &
561 0 : tmc_params=tmc_env%params)
562 : CALL create_dot_color(tree_element=worker_info(wg)%elem, &
563 0 : tmc_params=tmc_env%params)
564 : END IF
565 12 : init_conf => NULL()
566 : ELSE
567 4311 : worker_info(wg)%elem%stat = status_calculated
568 4311 : IF (tmc_env%params%DRAW_TREE) THEN
569 : CALL create_dot_color(worker_info(wg)%elem, &
570 36 : tmc_params=tmc_env%params)
571 : END IF
572 : ! check acceptance of depending nodes
573 : ! first (initial) configuration do not have to be checked
574 : CALL check_acceptance_of_depending_subtree_nodes(tree_elem=worker_info(wg)%elem, &
575 4311 : tmc_env=tmc_env)
576 : END IF
577 : !-- write out all configurations (not only Markov Chain) e.g. for fitting
578 4323 : IF (tmc_env%params%all_conf_file_name /= "") THEN
579 : CALL write_element_in_file(elem=worker_info(wg)%elem, &
580 : file_name=tmc_env%params%all_conf_file_name, &
581 : tmc_params=tmc_env%params, &
582 0 : conf_nr=nr_of_job(4))
583 : END IF
584 :
585 : !-- CANCELING the calculations of the elements,
586 : ! which are definetively not needed anymore
587 : CALL cancel_calculations(cancel_list=tmc_env%m_env%cancelation_list, &
588 : work_list=worker_info, &
589 : para_env=tmc_env%tmc_comp_set%para_env_m_w, &
590 : tmc_env=tmc_env, &
591 4323 : cancel_count=cancel_count)
592 : IF (DEBUG >= 9) THEN
593 : WRITE (tmc_env%m_env%io_unit, *) &
594 : "TMC|master: handled energy result of sub tree ", &
595 : worker_info(wg)%elem%sub_tree_nr, " elem ", worker_info(wg)%elem%nr, &
596 : " with stat", worker_info(wg)%elem%stat
597 : END IF
598 4323 : worker_info(wg)%elem => NULL()
599 :
600 : !-- SCF ENERGY -----------------------
601 : CASE (TMC_STAT_SCF_STEP_ENER_RECEIVE)
602 : IF (.NOT. (ASSOCIATED(worker_info(wg)%elem, init_conf)) .AND. &
603 0 : worker_info(wg)%elem%stat /= status_cancel_ener .AND. &
604 : worker_info(wg)%elem%stat /= status_cancel_nmc) THEN
605 : ! update the acceptance probability and the canceling list
606 : CALL check_elements_for_acc_prob_update(tree_elem=worker_info(wg)%elem, &
607 0 : tmc_env=tmc_env)
608 : END IF
609 : ! cancel inlikely elements
610 : CALL cancel_calculations(cancel_list=tmc_env%m_env%cancelation_list, &
611 : work_list=worker_info, &
612 : para_env=tmc_env%tmc_comp_set%para_env_m_w, &
613 : tmc_env=tmc_env, &
614 0 : cancel_count=cancel_count)
615 : CASE (TMC_STAT_ANALYSIS_RESULT)
616 0 : ana_worker_info(wg)%busy = .FALSE.
617 0 : ana_worker_info(wg)%elem => NULL()
618 : CASE DEFAULT
619 4394 : CPABORT("received message with unknown info/stat type")
620 : END SELECT
621 : END DO worker_request_loop
622 : !-- do tree update (check new results)
623 : CALL tree_update(tmc_env=tmc_env, result_acc=flag, &
624 255431 : something_updated=l_update_tree)
625 : IF (DEBUG >= 2 .AND. l_update_tree) THEN
626 : WRITE (tmc_env%m_env%io_unit, *) &
627 : "TMC|master: tree updated "//cp_to_string(l_update_tree)// &
628 : " of with gt elem "//cp_to_string(tmc_env%m_env%gt_act%nr)// &
629 : " with stat"//cp_to_string(tmc_env%m_env%gt_act%stat)
630 : END IF
631 :
632 : CALL send_analysis_tasks(ana_list=tmc_env%m_env%analysis_list, &
633 : ana_worker_info=ana_worker_info, &
634 : para_env=tmc_env%tmc_comp_set%para_env_m_ana, &
635 255431 : tmc_env=tmc_env)
636 :
637 : ! =======================================================================
638 : !-- ALL CALCULATIONS DONE (check) ---
639 : ! =======================================================================
640 : ! if enough configurations are sampled or walltime is exeeded,
641 : ! finish building trees
642 : !TODO set correct logger para_env to use this
643 255431 : CALL external_control(should_stop=external_stop, flag="TMC", globenv=globenv)
644 : IF ((ANY(tmc_env%m_env%result_count(1:) >= tmc_env%m_env%num_MC_elem) &
645 : .AND. flag) .OR. &
646 : (m_walltime() - run_time_start > &
647 576344 : tmc_env%m_env%walltime - walltime_delay - walltime_offset) .OR. &
648 : external_stop) THEN
649 14 : WRITE (tmc_env%m_env%io_unit, FMT="(/,T2,A)") REPEAT("=", 79)
650 : ! calculations NOT finished, walltime exceeded
651 20 : IF (.NOT. ANY(tmc_env%m_env%result_count(1:) &
652 : >= tmc_env%m_env%num_MC_elem)) THEN
653 1 : WRITE (tmc_env%m_env%io_unit, *) "Walltime exceeded.", &
654 1 : m_walltime() - run_time_start, " of ", tmc_env%m_env%walltime - walltime_delay - walltime_offset, &
655 2 : "(incl. delay", walltime_delay, "and offset", walltime_offset, ") left"
656 : ELSE
657 : ! calculations finished
658 13 : IF (tmc_env%params%print_test_output) THEN
659 13 : WRITE (tmc_env%m_env%io_unit, *) "Total energy: ", &
660 26 : tmc_env%m_env%result_list(1)%elem%potential
661 : END IF
662 : END IF
663 14 : IF (tmc_env%m_env%restart_out_step /= 0) THEN
664 : CALL print_restart_file(tmc_env=tmc_env, job_counts=nr_of_job, &
665 3 : timings=worker_timings_aver)
666 : END IF
667 : EXIT task_loop
668 : END IF
669 :
670 : ! =======================================================================
671 : ! update the rest of the tree (canceling and deleting elements)
672 : ! =======================================================================
673 255417 : IF (l_update_tree) THEN
674 : IF (DEBUG >= 2) THEN
675 : WRITE (tmc_env%m_env%io_unit, *) &
676 : "TMC|master: start remove elem and cancel calculation"
677 : END IF
678 : !-- CLEANING tree nodes beside the path through the tree from
679 : ! end_of_clean_tree to tree_ptr
680 : ! --> getting back the end of clean tree
681 4466 : CALL remove_all_trees(working_elem_list=worker_info, tmc_env=tmc_env)
682 : !-- CANCELING the calculations of the elements,
683 : ! which are definetively not needed anymore
684 : ! elements are added to canceling list if no global tree reference
685 : ! exist anymore
686 : CALL cancel_calculations(cancel_list=tmc_env%m_env%cancelation_list, &
687 : work_list=worker_info, &
688 : cancel_count=cancel_count, &
689 : para_env=tmc_env%tmc_comp_set%para_env_m_w, &
690 4466 : tmc_env=tmc_env)
691 : END IF
692 :
693 : ! =====================================================================
694 : !-- NEW TASK (if worker not busy submit next task)
695 : ! =====================================================================
696 255417 : worker_counter = worker_counter + 1
697 255417 : wg = MODULO(worker_counter, tmc_env%tmc_comp_set%para_env_m_w%num_pe - 1) + 1
698 :
699 506333 : IF (DEBUG >= 16 .AND. ALL(worker_info(:)%busy)) THEN
700 : WRITE (tmc_env%m_env%io_unit, *) "all workers are busy"
701 : END IF
702 :
703 255417 : IF (.NOT. worker_info(wg)%busy) THEN
704 : IF (DEBUG >= 13) THEN
705 : WRITE (tmc_env%m_env%io_unit, *) &
706 : "TMC|master: search new task for worker ", wg
707 : END IF
708 : ! no group separation
709 4501 : IF (tmc_env%tmc_comp_set%group_cc_nr <= 0) THEN
710 : ! search next element to calculate the energy
711 : CALL search_next_energy_calc(gt_head=tmc_env%m_env%gt_act, &
712 : new_gt_elem=gt_elem_tmp, stat=stat, &
713 4501 : react_count=reactivation_ener_count)
714 4501 : IF (stat == TMC_STATUS_WAIT_FOR_NEW_TASK) THEN
715 : CALL create_new_gt_tree_node(tmc_env=tmc_env, stat=stat, &
716 : new_elem=gt_elem_tmp, &
717 4480 : reactivation_cc_count=reactivation_cc_count)
718 : END IF
719 0 : ELSE IF (wg > tmc_env%tmc_comp_set%group_ener_nr) THEN
720 : ! specialized groups (groups for exact energy and groups for configurational change)
721 : ! creating new element (configurational change group)
722 : !-- crate new node, configurational change is handled in tmc_tree module
723 : CALL create_new_gt_tree_node(tmc_env=tmc_env, stat=stat, &
724 : new_elem=gt_elem_tmp, &
725 0 : reactivation_cc_count=reactivation_cc_count)
726 : ! element could be already created, hence CC worker has nothing to do for this element
727 : ! in next round he will get a task
728 0 : IF (stat == status_created .OR. stat == status_calculate_energy) THEN
729 0 : stat = TMC_STATUS_WAIT_FOR_NEW_TASK
730 : END IF
731 : ELSE
732 : ! search next element to calculate the energy
733 : CALL search_next_energy_calc(gt_head=tmc_env%m_env%gt_act, &
734 : new_gt_elem=gt_elem_tmp, stat=stat, &
735 0 : react_count=reactivation_ener_count)
736 : END IF
737 :
738 : IF (DEBUG >= 10) THEN
739 : WRITE (tmc_env%m_env%io_unit, *) &
740 : "TMC|master: send task with elem stat "//cp_to_string(stat)// &
741 : " to group "//cp_to_string(wg)
742 : END IF
743 : ! MESSAGE settings: status informations and task for communication
744 : SELECT CASE (stat)
745 : CASE (TMC_STATUS_WAIT_FOR_NEW_TASK)
746 : CYCLE task_loop
747 : CASE (TMC_STATUS_FAILED)
748 : !STOP "in creating new task, status failed should be handled before"
749 : CYCLE task_loop
750 : CASE (status_calculated, status_accepted, status_rejected)
751 9 : CYCLE task_loop
752 : CASE (status_calc_approx_ener)
753 : ! e.g. after volume move, we need the approximate potential for 2 potential check of following NMC nodes
754 9 : stat = TMC_STAT_APPROX_ENERGY_REQUEST
755 : CALL tmc_message(msg_type=stat, send_recv=send_msg, dest=wg, &
756 : para_env=tmc_env%tmc_comp_set%para_env_m_w, &
757 : tmc_params=tmc_env%params, &
758 9 : elem=gt_elem_tmp%conf(gt_elem_tmp%mv_conf)%elem)
759 9 : nr_of_job(1) = nr_of_job(1) + 1
760 : CASE (status_created, status_calculate_energy)
761 : ! in case of parallel tempering the node can be already be calculating (related to another global tree node
762 : !-- send task to calculate system property
763 4267 : gt_elem_tmp%conf(gt_elem_tmp%mv_conf)%elem%stat = status_calculate_energy
764 4267 : IF (tmc_env%params%DRAW_TREE) THEN
765 : CALL create_dot_color(tree_element=gt_elem_tmp%conf(gt_elem_tmp%mv_conf)%elem, &
766 36 : tmc_params=tmc_env%params)
767 : END IF
768 4267 : stat = TMC_STAT_ENERGY_REQUEST
769 : CALL tmc_message(msg_type=stat, send_recv=send_msg, dest=wg, &
770 : para_env=tmc_env%tmc_comp_set%para_env_m_w, &
771 : tmc_params=tmc_env%params, &
772 4267 : elem=gt_elem_tmp%conf(gt_elem_tmp%mv_conf)%elem)
773 4267 : nr_of_job(2) = nr_of_job(2) + 1
774 : CASE (status_calculate_MD)
775 0 : stat = TMC_STAT_MD_REQUEST
776 : CALL tmc_message(msg_type=stat, send_recv=send_msg, dest=wg, &
777 : para_env=tmc_env%tmc_comp_set%para_env_m_w, &
778 : tmc_params=tmc_env%params, &
779 0 : elem=gt_elem_tmp%conf(gt_elem_tmp%mv_conf)%elem)
780 : ! temperature=tmc_env%params%Temp(gt_elem_tmp%mv_conf), &
781 0 : nr_of_job(1) = nr_of_job(1) + 1
782 : CASE (status_calculate_NMC_steps)
783 : !-- send information of element, which should be calculated
784 57 : stat = TMC_STAT_NMC_REQUEST
785 : CALL tmc_message(msg_type=stat, send_recv=send_msg, dest=wg, &
786 : para_env=tmc_env%tmc_comp_set%para_env_m_w, &
787 : tmc_params=tmc_env%params, &
788 57 : elem=gt_elem_tmp%conf(gt_elem_tmp%mv_conf)%elem)
789 57 : nr_of_job(1) = nr_of_job(1) + 1
790 : CASE (status_cancel_nmc, status_cancel_ener)
791 : ! skip that task until receipt is received
792 : ! no status update
793 : CASE DEFAULT
794 : CALL cp_abort(__LOCATION__, &
795 : "new task of tree element"// &
796 : cp_to_string(gt_elem_tmp%nr)// &
797 4501 : "has unknown status"//cp_to_string(stat))
798 : END SELECT
799 4333 : worker_info(wg)%elem => gt_elem_tmp%conf(gt_elem_tmp%mv_conf)%elem
800 4333 : worker_info(wg)%busy = .TRUE.
801 : ! set timer for maximum calculation time recognition
802 4333 : worker_info(wg)%start_time = m_walltime()
803 :
804 : !===================== write out info after x requested tasks==========
805 : IF (nr_of_job(4) > last_output .AND. &
806 4333 : (MODULO(nr_of_job(4), tmc_env%m_env%info_out_step_size) == 0) .AND. &
807 : (stat /= TMC_STATUS_FAILED)) THEN
808 181 : last_output = nr_of_job(4)
809 181 : WRITE (tmc_env%m_env%io_unit, FMT="(/,T2,A)") REPEAT("-", 79)
810 : WRITE (tmc_env%m_env%io_unit, *) &
811 181 : "Tasks submitted: E ", nr_of_job(2), ", cc", nr_of_job(1)
812 : WRITE (tmc_env%m_env%io_unit, *) &
813 181 : "Results received: E ", nr_of_job(4), ", cc", nr_of_job(3)
814 : WRITE (tmc_env%m_env%io_unit, *) &
815 181 : "Configurations used:", tmc_env%m_env%result_count(0), &
816 779 : ", sub trees", tmc_env%m_env%result_count(1:)
817 :
818 : CALL print_move_types(init=.FALSE., file_io=tmc_env%m_env%io_unit, &
819 181 : tmc_params=tmc_env%params)
820 543 : ALLOCATE (tree_elem_counters(0:SIZE(tmc_env%params%Temp)))
821 543 : ALLOCATE (tree_elem_heads(0:SIZE(tmc_env%params%Temp)))
822 : CALL count_nodes_in_trees(global_tree_ptr=tmc_env%m_env%gt_act, &
823 : end_of_clean_trees=tmc_env%m_env%st_clean_ends, &
824 181 : counters=tree_elem_counters, head_elements_nr=tree_elem_heads)
825 779 : WRITE (tmc_env%m_env%io_unit, *) "nodes in trees", tree_elem_counters(:)
826 779 : WRITE (tmc_env%m_env%io_unit, *) "tree heads ", tree_elem_heads(:)
827 181 : IF (tmc_env%params%NMC_inp_file /= "") THEN
828 : CALL count_prepared_nodes_in_trees(global_tree_ptr=tmc_env%m_env%gt_act, &
829 28 : counters=tree_elem_counters)
830 : WRITE (tmc_env%m_env%io_unit, FMT=*) &
831 86 : "ener prepared ", tree_elem_counters
832 : END IF
833 181 : IF (tmc_env%params%SPECULATIVE_CANCELING) THEN
834 : WRITE (tmc_env%m_env%io_unit, *) &
835 181 : "canceled cc|E: ", nr_of_job(5:6), &
836 181 : ", reactivated: cc ", &
837 181 : reactivation_cc_count, &
838 181 : ", reactivated: E ", &
839 362 : reactivation_ener_count
840 : END IF
841 : WRITE (tmc_env%m_env%io_unit, FMT='(A,2F10.2)') &
842 181 : " Average time for cc/ener calc ", &
843 362 : worker_timings_aver(1), worker_timings_aver(2)
844 181 : IF (tmc_env%params%SPECULATIVE_CANCELING) THEN
845 : WRITE (tmc_env%m_env%io_unit, FMT='(A,2F10.2)') &
846 181 : " Average time until cancel cc/ener calc ", &
847 362 : worker_timings_aver(3), worker_timings_aver(4)
848 : END IF
849 181 : IF (tmc_env%params%esimate_acc_prob) THEN
850 : WRITE (tmc_env%m_env%io_unit, *) &
851 181 : "Estimate correct (acc/Nacc) | wrong (acc/nacc)", &
852 181 : tmc_env%m_env%estim_corr_wrong(1), &
853 181 : tmc_env%m_env%estim_corr_wrong(3), " | ", &
854 181 : tmc_env%m_env%estim_corr_wrong(2), &
855 362 : tmc_env%m_env%estim_corr_wrong(4)
856 : END IF
857 : WRITE (tmc_env%m_env%io_unit, *) &
858 181 : "Time: ", INT(m_walltime() - run_time_start), "of", &
859 181 : INT(tmc_env%m_env%walltime - walltime_delay - walltime_offset), &
860 362 : "sec needed."
861 181 : CALL m_memory(mem)
862 : WRITE (tmc_env%m_env%io_unit, *) &
863 181 : "Memory used: ", INT(mem/(1024*1024), KIND=KIND(0)), "MiBytes"
864 181 : CALL m_flush(tmc_env%m_env%io_unit)
865 181 : DEALLOCATE (tree_elem_heads)
866 362 : DEALLOCATE (tree_elem_counters)
867 : END IF
868 : !===================== write out restart file after x results============
869 4333 : IF (tmc_env%m_env%restart_out_step > 0 .AND. &
870 : tmc_env%m_env%result_count(0) > &
871 : restart_count*tmc_env%m_env%restart_out_step) THEN
872 : CALL print_restart_file(tmc_env=tmc_env, job_counts=nr_of_job, &
873 0 : timings=worker_timings_aver)
874 0 : restart_count = restart_count + 1
875 : END IF
876 :
877 : END IF !worker busy?
878 : END DO task_loop
879 :
880 : ! -- END OF WORK (enough configurations are calculated or walltime exceeded
881 14 : WRITE (tmc_env%m_env%io_unit, FMT="(/,T2,A)") REPEAT("=", 79)
882 14 : WRITE (UNIT=tmc_env%m_env%io_unit, FMT="(T2,A,T35,A,T80,A)") "=", &
883 28 : "finalizing TMC", "="
884 14 : WRITE (tmc_env%m_env%io_unit, *) "acceptance rates:"
885 : CALL print_move_types(init=.FALSE., file_io=tmc_env%m_env%io_unit, &
886 14 : tmc_params=tmc_env%params)
887 14 : WRITE (tmc_env%m_env%io_unit, FMT="(/,T2,A)") REPEAT("-", 79)
888 : ! program efficiency result outputs
889 42 : ALLOCATE (efficiency(0:tmc_env%params%nr_temp))
890 14 : CALL get_subtree_efficiency(tmc_env=tmc_env, eff=efficiency)
891 14 : WRITE (tmc_env%m_env%io_unit, *) "Efficiencies:"
892 : WRITE (tmc_env%m_env%io_unit, FMT="(A,F5.2,A,1000F5.2)") &
893 14 : " (MC elements/calculated configuration) global:", &
894 54 : efficiency(0), " sub tree(s): ", efficiency(1:)
895 14 : DEALLOCATE (efficiency)
896 14 : IF (tmc_env%tmc_comp_set%group_cc_nr > 0) THEN
897 : WRITE (tmc_env%m_env%io_unit, FMT="(A,1000F5.2)") &
898 0 : " (MC elements/created configuration) :", &
899 0 : tmc_env%m_env%result_count(:)/REAL(nr_of_job(3), KIND=dp)
900 : END IF
901 : WRITE (tmc_env%m_env%io_unit, FMT="(A,1000F5.2)") &
902 14 : " (MC elements/energy calculated configuration):", &
903 68 : tmc_env%m_env%result_count(:)/REAL(nr_of_job(4), KIND=dp)
904 14 : IF (tmc_env%params%NMC_inp_file /= "") THEN
905 : WRITE (tmc_env%m_env%io_unit, *) &
906 5 : "Amount of canceled elements (E/cc):", &
907 10 : tmc_env%m_env%count_cancel_ener, tmc_env%m_env%count_cancel_NMC
908 : WRITE (tmc_env%m_env%io_unit, *) &
909 5 : " reactivated E ", reactivation_ener_count
910 : WRITE (tmc_env%m_env%io_unit, *) &
911 5 : " reactivated cc ", reactivation_cc_count
912 : END IF
913 : WRITE (tmc_env%m_env%io_unit, FMT="(A,F10.2)") &
914 14 : " computing time of one Markov chain element ", &
915 : (m_walltime() - run_time_start)/REAL(tmc_env%m_env%result_count(0) - &
916 28 : restarted_elem_nr, KIND=dp)
917 14 : WRITE (tmc_env%m_env%io_unit, FMT="(A,F10.2)") " TMC run time[s]: ", m_walltime() - run_time_start
918 14 : WRITE (tmc_env%m_env%io_unit, FMT="(/,T2,A)") REPEAT("=", 79)
919 :
920 : !-- FINALIZE
921 14 : WRITE (tmc_env%m_env%io_unit, *) "stopping workers"
922 : CALL stop_whole_group(para_env=tmc_env%tmc_comp_set%para_env_m_w, &
923 : worker_info=worker_info, &
924 14 : tmc_params=tmc_env%params)
925 14 : DEALLOCATE (worker_info)
926 : CALL stop_whole_group(para_env=tmc_env%tmc_comp_set%para_env_m_ana, &
927 : worker_info=ana_worker_info, &
928 14 : tmc_params=tmc_env%params)
929 14 : DEALLOCATE (ana_worker_info)
930 :
931 : !-- deallocating everything in tree module
932 14 : CALL finalize_trees(tmc_env=tmc_env)
933 :
934 14 : CALL free_cancelation_list(tmc_env%m_env%cancelation_list)
935 :
936 : ! -- write final configuration
937 14 : IF (tmc_env%params%DRAW_TREE) THEN
938 1 : CALL finalize_draw_tree(tmc_params=tmc_env%params)
939 : END IF
940 :
941 14 : WRITE (tmc_env%m_env%io_unit, *) "TMC master: all work done."
942 :
943 : ! end the timing
944 14 : CALL timestop(handle)
945 :
946 28 : END SUBROUTINE do_tmc_master
947 :
948 : ! **************************************************************************************************
949 : !> \brief routine sets the walltime delay, to the maximum calculation time
950 : !> hence the program can stop with a proper finailze
951 : !> \param time actual calculation time
952 : !> \param walltime_delay the actual biggest calculation time
953 : !> \author Mandes 12.2012
954 : ! **************************************************************************************************
955 4380 : SUBROUTINE set_walltime_delay(time, walltime_delay)
956 : REAL(KIND=dp) :: time
957 : INTEGER :: walltime_delay
958 :
959 4380 : CPASSERT(time >= 0.0_dp)
960 :
961 4380 : IF (time > walltime_delay) THEN
962 14 : walltime_delay = INT(time) + 1
963 : END IF
964 4380 : END SUBROUTINE set_walltime_delay
965 :
966 : END MODULE tmc_master
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