(git:34ef472)
tmc_worker.F
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1 !--------------------------------------------------------------------------------------------------!
2 ! CP2K: A general program to perform molecular dynamics simulations !
3 ! Copyright 2000-2024 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 
30 MODULE 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 
105 CONTAINS
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 
926 END MODULE tmc_worker
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:419
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:997
f77_interface::get_pos
subroutine, public get_pos(env_id, pos, n_el, ierr)
gets the positions of the particles
Definition: f77_interface.F:1202
f77_interface::get_result_r1
subroutine, public get_result_r1(env_id, description, N, RESULT, res_exist, ierr)
gets a result from CP2K that is a real 1D array
Definition: f77_interface.F:1102
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:511
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)
returns various attributes about the force environment
Definition: force_env_types.F:329
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