(git:1f285aa)
tmc_setup.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 Tree Monte Carlo entry point, set up, CPU redistribution and
10 !> input reading
11 !> \par History
12 !> 11.2012 created [Mandes Schoenherr]
13 !> \author Mandes
14 ! **************************************************************************************************
15 
16 MODULE tmc_setup
17  USE bibliography, ONLY: cite_reference,&
18  schonherr2014
19  USE cp_files, ONLY: close_file,&
20  open_file
21  USE cp_log_handling, ONLY: &
22  cp_add_default_logger, cp_get_default_logger, cp_logger_create, &
23  cp_logger_get_default_io_unit, cp_logger_release, cp_logger_set, cp_logger_type, &
24  cp_rm_default_logger, cp_to_string
25  USE environment, ONLY: cp2k_get_walltime
26  USE f77_interface, ONLY: create_force_env,&
27  destroy_force_env
28  USE global_types, ONLY: global_environment_type
29  USE header, ONLY: tmc_ana_header,&
30  tmc_header
31  USE input_section_types, ONLY: section_type,&
32  section_vals_get,&
33  section_vals_get_subs_vals,&
34  section_vals_type,&
35  section_vals_val_get
36  USE kinds, ONLY: default_path_length,&
37  default_string_length,&
38  dp
39  USE machine, ONLY: default_output_unit,&
40  m_flush
41  USE message_passing, ONLY: mp_para_env_type
42  USE parallel_rng_types, ONLY: uniform,&
43  rng_stream_type
44  USE physcon, ONLY: au2a => angstrom,&
45  au2bar => bar
46  USE tmc_analysis, ONLY: analysis_init,&
47  analysis_restart_print,&
48  analysis_restart_read,&
49  analyze_file_configurations,&
50  finalize_tmc_analysis,&
51  tmc_read_ana_input
52  USE tmc_analysis_types, ONLY: tmc_ana_env_release,&
53  tmc_ana_list_type
54  USE tmc_file_io, ONLY: expand_file_name_int
55  USE tmc_master, ONLY: do_tmc_master
56  USE tmc_move_handle, ONLY: finalize_mv_types,&
57  print_move_types,&
58  read_init_move_types
59  USE tmc_stati, ONLY: &
60  task_type_mc, task_type_ideal_gas, tmc_nmc_worker_out_file_name, tmc_ana_out_file_name, &
61  tmc_default_restart_in_file_name, tmc_default_restart_out_file_name, &
62  tmc_default_unspecified_name, tmc_energy_worker_out_file_name, tmc_master_out_file_name
63  USE tmc_tree_build, ONLY: allocate_new_sub_tree_node,&
64  deallocate_sub_tree_node
65  USE tmc_tree_types, ONLY: tree_type
66  USE tmc_types, ONLY: tmc_comp_set_type,&
67  tmc_env_create,&
68  tmc_env_release,&
69  tmc_env_type,&
70  tmc_master_env_create,&
71  tmc_master_env_release,&
72  tmc_worker_env_create,&
73  tmc_worker_env_release
74  USE tmc_worker, ONLY: do_tmc_worker,&
75  get_atom_kinds_and_cell,&
76  get_initial_conf
77 #include "../base/base_uses.f90"
78 
79  IMPLICIT NONE
80 
81  PRIVATE
82 
83  CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'tmc_setup'
84 
85  PUBLIC :: do_tmc, do_analyze_files
86 
87 CONTAINS
88 
89 ! **************************************************************************************************
90 !> \brief tmc_entry point
91 !> \param input_declaration ...
92 !> \param root_section ...
93 !> \param para_env ...
94 !> \param globenv the global environment for the simulation
95 !> \author Mandes 11.2012
96 ! **************************************************************************************************
97  SUBROUTINE do_tmc(input_declaration, root_section, para_env, globenv)
98  TYPE(section_type), POINTER :: input_declaration
99  TYPE(section_vals_type), POINTER :: root_section
100  TYPE(mp_para_env_type), POINTER :: para_env
101  TYPE(global_environment_type), POINTER :: globenv
102 
103  CHARACTER(LEN=*), PARAMETER :: routinen = 'do_tmc'
104 
105  INTEGER :: bcast_output_unit, handle, i, ierr, &
106  output_unit
107  LOGICAL :: init_rng, success
108  REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: init_rng_seed
109  TYPE(cp_logger_type), POINTER :: logger, logger_sub
110  TYPE(section_vals_type), POINTER :: tmc_ana_section
111  TYPE(tmc_ana_list_type), DIMENSION(:), POINTER :: tmc_ana_env_list
112  TYPE(tmc_env_type), POINTER :: tmc_env
113 
114 ! start the timing
115 
116  CALL timeset(routinen, handle)
117 
118  CALL cite_reference(schonherr2014)
119 
120  NULLIFY (logger, logger_sub, tmc_env, tmc_ana_env_list)
121  logger => cp_get_default_logger()
122  output_unit = cp_logger_get_default_io_unit(logger)
123 
124  ! write header, on the 'rank 0' of the global communicator
125  IF (output_unit > 0) THEN
126  CALL tmc_header(output_unit)
127  CALL m_flush(output_unit)
128  END IF
129  ! ugly, we need to know the output unit on source, everywhere, in particular
130  ! the tmc master
131  IF (output_unit .NE. default_output_unit .AND. output_unit .GT. 0) THEN
132  WRITE (unit=output_unit, fmt="(/,T2,A)") repeat("-", 79)
133  WRITE (unit=output_unit, fmt="(/,T2,A)") "The TMC output files are:"
134  WRITE (unit=output_unit, fmt="(/,T2,A)") &
135  trim(tmc_master_out_file_name)//" the TMC master"
136  WRITE (unit=output_unit, fmt="(/,T2,A)") &
137  trim(tmc_energy_worker_out_file_name)//" the worker outputs (energy calculations etc.)"
138  WRITE (unit=output_unit, fmt="(/,T2,A)") &
139  trim(tmc_ana_out_file_name)//" the analysis output"
140  WRITE (unit=output_unit, fmt="(/,T2,A)") repeat("-", 79)
141  END IF
142  bcast_output_unit = output_unit
143  CALL para_env%bcast(bcast_output_unit)
144 
145  ! create tmc_env
146  CALL tmc_env_create(tmc_env)
147  CALL tmc_preread_input(root_section, tmc_env)
148  CALL tmc_redistributing_cores(tmc_env%tmc_comp_set, para_env, &
149  ana_on_the_fly=tmc_env%tmc_comp_set%ana_on_the_fly, &
150  success=success)
151 
152  IF (success) THEN
153  ! initialize master and worker environment
154  IF (tmc_env%tmc_comp_set%group_nr .EQ. 0) THEN
155  CALL tmc_master_env_create(tmc_env) ! create master env
156  ELSE IF (tmc_env%tmc_comp_set%group_nr .NE. 0) THEN
157  CALL tmc_worker_env_create(tmc_env) ! create worker env
158  END IF
159 
160  CALL tmc_read_input(root_section, tmc_env)
161  !CALL init_move_types(tmc_params=tmc_env%params)
162 
163  ! init random number generator: use determistic random numbers
164  init_rng = .true.
165  IF (tmc_env%tmc_comp_set%group_nr .EQ. 0) THEN
166  IF (tmc_env%m_env%rnd_init .GT. 0) THEN
167  init_rng = .false.
168  ALLOCATE (init_rng_seed(3, 2))
169  init_rng_seed(:, :) = &
170  reshape((/tmc_env%m_env%rnd_init*42.0_dp, &
171  tmc_env%m_env%rnd_init*54.0_dp, &
172  tmc_env%m_env%rnd_init*63.0_dp, &
173  tmc_env%m_env%rnd_init*98.0_dp, &
174  tmc_env%m_env%rnd_init*10.0_dp, &
175  tmc_env%m_env%rnd_init*2.0_dp/), &
176  (/3, 2/))
177  tmc_env%rng_stream = rng_stream_type( &
178  name="TMC_deterministic_rng_stream", &
179  seed=init_rng_seed(:, :), &
180  distribution_type=uniform)
181  DEALLOCATE (init_rng_seed)
182  END IF
183  END IF
184  IF (init_rng) THEN
185  tmc_env%rng_stream = rng_stream_type( &
186  name="TMC_rng_stream", &
187  distribution_type=uniform)
188  END IF
189 
190  ! start running master and worker routines
191  ! the master
192  IF (tmc_env%tmc_comp_set%group_nr .EQ. 0) THEN
193  !TODO get the correct usage of creating and handling the logger...
194  CALL cp_logger_create(logger_sub, para_env=tmc_env%tmc_comp_set%para_env_m_only, &
195  default_global_unit_nr=default_output_unit, close_global_unit_on_dealloc=.false.)
196  CALL cp_logger_set(logger_sub, local_filename="tmc_main")
197  CALL cp_add_default_logger(logger_sub)
198 
199  ! if we're doing output to the screen, keep it there, else this master
200  ! opens a file (not that two different ranks are writing to the
201  ! default_output_unit, we leave it up to mpirun or so to merge stuff
202  IF (bcast_output_unit == default_output_unit) THEN
203  tmc_env%m_env%io_unit = default_output_unit
204  ELSE
205  CALL open_file(file_name=tmc_master_out_file_name, file_status="UNKNOWN", &
206  file_action="WRITE", file_position="APPEND", &
207  unit_number=tmc_env%m_env%io_unit)
208  CALL tmc_header(tmc_env%m_env%io_unit)
209  END IF
210  ! print the intresting parameters and starting values
211  CALL tmc_print_params(tmc_env)
212  CALL print_move_types(init=.true., file_io=tmc_env%m_env%io_unit, &
213  tmc_params=tmc_env%params)
214  CALL do_tmc_master(tmc_env=tmc_env, globenv=globenv) ! start the master routine
215 
216  IF (bcast_output_unit .NE. tmc_env%m_env%io_unit) THEN
217  CALL close_file(unit_number=tmc_env%m_env%io_unit)
218  END IF
219 
220  CALL cp_rm_default_logger()
221  CALL cp_logger_release(logger_sub)
222 
223  ! the worker groups
224  ELSE IF (tmc_env%tmc_comp_set%group_nr .GT. 0) THEN
225  NULLIFY (logger_sub)
226  ! create separate logger and error handler for each worker
227  CALL cp_logger_create(logger_sub, para_env=tmc_env%tmc_comp_set%para_env_sub_group, &
228  default_global_unit_nr=default_output_unit, close_global_unit_on_dealloc=.false.)
229  CALL cp_logger_set(logger_sub, local_filename="tmc_localLog")
230  CALL cp_add_default_logger(logger_sub)
231  tmc_env%w_env%io_unit = default_output_unit
232 
233  ! energy worker
234  IF (tmc_env%tmc_comp_set%group_nr .LE. tmc_env%tmc_comp_set%group_ener_nr) THEN
235  CALL create_force_env(new_env_id=tmc_env%w_env%env_id_ener, &
236  input_declaration=input_declaration, &
237  input_path=tmc_env%params%energy_inp_file, &
238  mpi_comm=tmc_env%tmc_comp_set%para_env_sub_group, &
239  output_path=trim(expand_file_name_int(file_name=tmc_energy_worker_out_file_name, &
240  ivalue=tmc_env%tmc_comp_set%group_nr)), &
241  ierr=ierr)
242  IF (ierr .NE. 0) &
243  cpabort("creating force env result in error "//cp_to_string(ierr))
244  END IF
245  ! worker for configurational change
246  IF (tmc_env%params%NMC_inp_file .NE. "" .AND. &
247  (tmc_env%tmc_comp_set%group_cc_nr .EQ. 0 .OR. &
248  tmc_env%tmc_comp_set%group_nr .GT. tmc_env%tmc_comp_set%group_ener_nr)) THEN
249  CALL create_force_env(new_env_id=tmc_env%w_env%env_id_approx, &
250  input_declaration=input_declaration, &
251  input_path=tmc_env%params%NMC_inp_file, &
252  mpi_comm=tmc_env%tmc_comp_set%para_env_sub_group, &
253  output_path=trim(expand_file_name_int(file_name=tmc_nmc_worker_out_file_name, &
254  ivalue=tmc_env%tmc_comp_set%group_nr)), &
255  ierr=ierr)
256  IF (ierr .NE. 0) &
257  cpabort("creating approx force env result in error "//cp_to_string(ierr))
258  END IF
259  CALL do_tmc_worker(tmc_env=tmc_env) ! start the worker routine
260 
261  IF (tmc_env%w_env%env_id_ener .GT. 0) &
262  CALL destroy_force_env(tmc_env%w_env%env_id_ener, ierr)
263  IF (tmc_env%w_env%env_id_approx .GT. 0) &
264  CALL destroy_force_env(tmc_env%w_env%env_id_approx, ierr)
265 
266  CALL cp_rm_default_logger()
267  CALL cp_logger_release(logger_sub)
268 
269  ! the analysis group
270  ELSE IF (ASSOCIATED(tmc_env%tmc_comp_set%para_env_m_ana)) THEN
271  ! unused worker groups can do analysis
272  NULLIFY (logger_sub)
273  ! create separate logger and error handler for each worker
274  CALL cp_logger_create(logger_sub, para_env=tmc_env%tmc_comp_set%para_env_m_ana, &
275  default_global_unit_nr=default_output_unit, close_global_unit_on_dealloc=.false.)
276  tmc_env%w_env%io_unit = default_output_unit
277  CALL cp_logger_set(logger_sub, local_filename="tmc_ana_localLog")
278  CALL cp_add_default_logger(logger_sub)
279  ! if we're doing output to the screen, keep it there, else this master
280  ! opens a file (not that two different ranks are writing to the
281  ! default_output_unit, we leave it up to mpirun or so to merge stuff
282  IF (bcast_output_unit == default_output_unit) THEN
283  output_unit = default_output_unit
284  ELSE
285  CALL open_file(file_name=tmc_ana_out_file_name, file_status="UNKNOWN", &
286  file_action="WRITE", file_position="APPEND", &
287  unit_number=output_unit)
288  CALL tmc_ana_header(output_unit)
289  END IF
290 
291  ALLOCATE (tmc_ana_env_list(tmc_env%params%nr_temp))
292  tmc_ana_section => section_vals_get_subs_vals(root_section, "MOTION%TMC%TMC_ANALYSIS")
293  DO i = 1, tmc_env%params%nr_temp
294  CALL tmc_read_ana_input(tmc_ana_section, tmc_ana_env_list(i)%temp)
295  tmc_ana_env_list(i)%temp%io_unit = output_unit
296  END DO
297  CALL do_tmc_worker(tmc_env=tmc_env, ana_list=tmc_ana_env_list) ! start the worker routine for analysis
298  DO i = 1, tmc_env%params%nr_temp
299  IF (ASSOCIATED(tmc_ana_env_list(i)%temp%last_elem)) &
300  CALL deallocate_sub_tree_node(tree_elem=tmc_ana_env_list(i)%temp%last_elem)
301  CALL tmc_ana_env_release(tmc_ana_env_list(i)%temp)
302  END DO
303  DEALLOCATE (tmc_ana_env_list)
304  IF (bcast_output_unit .NE. output_unit) THEN
305  CALL close_file(unit_number=tmc_env%m_env%io_unit)
306  END IF
307  CALL cp_rm_default_logger()
308  CALL cp_logger_release(logger_sub)
309 
310  END IF ! unused worker groups have nothing to do
311 
312  ! delete the random numbers
313  DEALLOCATE (tmc_env%rng_stream)
314 
315  ! deallocate the move types
316  CALL finalize_mv_types(tmc_env%params)
317 
318  ! finalize master and worker environment
319  IF (tmc_env%tmc_comp_set%group_nr .EQ. 0) THEN
320  CALL tmc_master_env_release(tmc_env) ! release master env
321  ELSE IF (tmc_env%tmc_comp_set%group_nr .NE. 0) THEN
322  CALL tmc_worker_env_release(tmc_env) ! release worker env
323  END IF ! unused worker groups have nothing to do
324 
325  ELSE
326  IF (tmc_env%params%print_test_output) THEN
327  WRITE (output_unit, *) "TMC|NOTenoughProcessorsX= -999"
328  WRITE (output_unit, *) "TMC|NOTcalculatedTotal energy: -999"
329  END IF
330  END IF
331  ! finalize / deallocate everything
332  CALL tmc_env_release(tmc_env)
333 
334  ! end the timing
335  CALL timestop(handle)
336 
337  END SUBROUTINE do_tmc
338 
339 ! **************************************************************************************************
340 !> \brief analyze TMC trajectory files
341 !> \param input_declaration ...
342 !> \param root_section ...
343 !> \param para_env ...
344 !> \param
345 !> \author Mandes 03.2013
346 ! **************************************************************************************************
347  SUBROUTINE do_analyze_files(input_declaration, root_section, para_env)
348  TYPE(section_type), POINTER :: input_declaration
349  TYPE(section_vals_type), POINTER :: root_section
350  TYPE(mp_para_env_type), POINTER :: para_env
351 
352  CHARACTER(LEN=*), PARAMETER :: routinen = 'do_analyze_files'
353 
354  INTEGER :: dir_ind, handle, nr_dim, output_unit, &
355  temp
356  TYPE(cp_logger_type), POINTER :: logger
357  TYPE(tmc_ana_list_type), DIMENSION(:), POINTER :: ana_list
358  TYPE(tmc_env_type), POINTER :: tmc_env
359  TYPE(tree_type), POINTER :: elem
360 
361  NULLIFY (ana_list, tmc_env, elem, logger)
362 
363  ! start the timing
364  CALL timeset(routinen, handle)
365 
366  ! create a TMC environment (also to have a params environment)
367  CALL tmc_env_create(tmc_env)
368  ! -- spiltting communicator
369  ALLOCATE (tmc_env%tmc_comp_set%para_env_m_ana)
370  CALL tmc_env%tmc_comp_set%para_env_m_ana%from_split(para_env, para_env%mepos, 0)
371  IF (para_env%num_pe .NE. 1) &
372  cpwarn("just one out of "//cp_to_string(para_env%num_pe)//"cores is used ")
373  ! distribute work to availuble cores
374  IF (para_env%mepos .EQ. 0) THEN
375  !TODO get the correct usage of creating and handling the logger...
376  logger => cp_get_default_logger()
377  output_unit = cp_logger_get_default_io_unit(logger)
378  cpassert(output_unit .GT. 0)
379  ! write the header
380  CALL tmc_ana_header(output_unit)
381 
382  ! read the input and create the ana environments for each temp
383  CALL tmc_read_ana_files_input(input_declaration=input_declaration, &
384  input=root_section, ana_list=ana_list, &
385  elem=elem, tmc_env=tmc_env)
386  nr_dim = SIZE(elem%pos)
387  ! we need a new tree element with all neccessay arrays, (e.g. dipoles could not be allocated already)
388  CALL deallocate_sub_tree_node(tree_elem=elem)
389  cpassert(SIZE(ana_list) .GT. 0)
390 
391  ! print initial test output (for single core tests, where no data is produced)
392  IF (tmc_env%params%print_test_output) THEN
393  WRITE (output_unit, *) "TMC|ANAtestOutputInitX= -999"
394  END IF
395 
396  ! do the analysis
397  DO temp = 1, SIZE(ana_list)
398  ! initialize the structures
399  ana_list(temp)%temp%io_unit = output_unit
400  CALL analysis_init(ana_env=ana_list(temp)%temp, nr_dim=nr_dim)
401  ! to allocate the dipole array in tree elements
402  IF (ana_list(temp)%temp%costum_dip_file_name .NE. &
403  tmc_default_unspecified_name) &
404  tmc_env%params%print_dipole = .true.
405 
406  IF (.NOT. ASSOCIATED(elem)) &
407  CALL allocate_new_sub_tree_node(tmc_params=tmc_env%params, &
408  next_el=elem, nr_dim=nr_dim)
409  CALL analysis_restart_read(ana_env=ana_list(temp)%temp, &
410  elem=elem)
411  IF (.NOT. ASSOCIATED(elem) .AND. .NOT. ASSOCIATED(ana_list(temp)%temp%last_elem)) &
412  cpabort("uncorrect initialization of the initial configuration")
413  ! do for all directories
414  DO dir_ind = 1, SIZE(ana_list(temp)%temp%dirs)
415  WRITE (output_unit, fmt='(T2,A,"| ",A,T41,A40)') "TMC_ANA", &
416  "read directory", trim(ana_list(temp)%temp%dirs(dir_ind))
417  CALL analyze_file_configurations( &
418  start_id=ana_list(temp)%temp%from_elem, &
419  end_id=ana_list(temp)%temp%to_elem, &
420  dir_ind=dir_ind, &
421  ana_env=ana_list(temp)%temp, &
422  tmc_params=tmc_env%params)
423  ! remove the last saved element to start with a new file
424  ! there is no weight for this element
425  IF (dir_ind .LT. SIZE(ana_list(temp)%temp%dirs) .AND. &
426  ASSOCIATED(ana_list(temp)%temp%last_elem)) &
427  CALL deallocate_sub_tree_node(tree_elem=ana_list(temp)%temp%last_elem)
428  IF (ASSOCIATED(ana_list(temp)%temp%last_elem)) &
429  ana_list(temp)%temp%conf_offset = ana_list(temp)%temp%conf_offset &
430  + ana_list(temp)%temp%last_elem%nr
431  END DO
432  CALL finalize_tmc_analysis(ana_env=ana_list(temp)%temp)
433  ! write analysis restart file
434  ! if there is something to write
435  ! shifts the last element to actual element
436  IF (ASSOCIATED(ana_list(temp)%temp%last_elem)) &
437  CALL analysis_restart_print(ana_env=ana_list(temp)%temp)
438  IF (ASSOCIATED(ana_list(temp)%temp%last_elem)) &
439  CALL deallocate_sub_tree_node(tree_elem=ana_list(temp)%temp%last_elem)
440  IF (ASSOCIATED(elem)) &
441  CALL deallocate_sub_tree_node(tree_elem=elem)
442 
443  IF (ASSOCIATED(ana_list(temp)%temp%last_elem)) &
444  CALL deallocate_sub_tree_node(tree_elem=ana_list(temp)%temp%last_elem)
445 
446  CALL tmc_ana_env_release(ana_list(temp)%temp)
447  END DO
448 
449  DEALLOCATE (ana_list)
450  END IF
451  CALL tmc_env_release(tmc_env)
452 
453  ! end the timing
454  CALL timestop(handle)
455  END SUBROUTINE do_analyze_files
456 
457 ! **************************************************************************************************
458 !> \brief creates a new para environment for tmc analysis for each temperature
459 !> \param input_declaration ...
460 !> \param input global environment
461 !> \param ana_list ...
462 !> \param elem ...
463 !> \param tmc_env TMC analysis environment
464 !> \author Mandes 03.2013
465 ! **************************************************************************************************
466  SUBROUTINE tmc_read_ana_files_input(input_declaration, input, ana_list, elem, tmc_env)
467  TYPE(section_type), POINTER :: input_declaration
468  TYPE(section_vals_type), POINTER :: input
469  TYPE(tmc_ana_list_type), DIMENSION(:), POINTER :: ana_list
470  TYPE(tree_type), POINTER :: elem
471  TYPE(tmc_env_type), POINTER :: tmc_env
472 
473  CHARACTER(len=default_string_length), &
474  DIMENSION(:), POINTER :: directories
475  INTEGER :: env_id, ierr, nr_temp, t_act
476  LOGICAL :: flag
477  REAL(kind=dp) :: tmax, tmin
478  REAL(kind=dp), DIMENSION(:), POINTER :: inp_temp, temps
479  TYPE(section_vals_type), POINTER :: tmc_section
480 
481  NULLIFY (tmc_section, inp_temp, temps)
482  cpassert(ASSOCIATED(input))
483  cpassert(.NOT. ASSOCIATED(ana_list))
484  cpassert(.NOT. ASSOCIATED(elem))
485  cpassert(ASSOCIATED(tmc_env))
486 
487  ! first global TMC stuff
488  tmc_section => section_vals_get_subs_vals(input, "MOTION%TMC")
489  CALL section_vals_val_get(tmc_section, "PRINT_TEST_OUTPUT", l_val=tmc_env%params%print_test_output)
490  ! TMC analysis stuff
491  tmc_section => section_vals_get_subs_vals(input, "MOTION%TMC%TMC_ANALYSIS_FILES")
492  CALL section_vals_get(tmc_section, explicit=flag)
493  cpassert(flag)
494 
495  CALL section_vals_val_get(tmc_section, "FORCE_ENV_FILE", &
496  c_val=tmc_env%params%energy_inp_file)
497 
498  CALL section_vals_val_get(tmc_section, "NR_TEMPERATURE", i_val=nr_temp)
499 
500  CALL section_vals_val_get(tmc_section, "TEMPERATURE", r_vals=inp_temp)
501  IF ((nr_temp .GT. 1) .AND. (SIZE(inp_temp) .NE. 2)) &
502  cpabort("specify each temperature, skip keyword NR_TEMPERATURE")
503  IF (nr_temp .EQ. 1) THEN
504  nr_temp = SIZE(inp_temp)
505  ALLOCATE (temps(nr_temp))
506  temps(:) = inp_temp(:)
507  ELSE
508  tmin = inp_temp(1)
509  tmax = inp_temp(2)
510  ALLOCATE (temps(nr_temp))
511  temps(1) = tmin
512  DO t_act = 2, SIZE(temps)
513  temps(t_act) = temps(t_act - 1) + (tmax - tmin)/(SIZE(temps) - 1.0_dp)
514  END DO
515  IF (any(temps .LT. 0.0_dp)) &
516  CALL cp_abort(__location__, "The temperatures are negative. Should be specified using "// &
517  "TEMPERATURE {T_min} {T_max} and NR_TEMPERATURE {#temperatures}")
518  END IF
519 
520  ! get multiple directories
521  CALL section_vals_val_get(tmc_section, "DIRECTORIES", c_vals=directories)
522 
523  ! get init configuration (for sizes)
524  CALL create_force_env(new_env_id=env_id, &
525  input_declaration=input_declaration, &
526  input_path=tmc_env%params%energy_inp_file, &
527  mpi_comm=tmc_env%tmc_comp_set%para_env_m_ana, &
528  output_path="tmc_ana.out", ierr=ierr)
529  CALL get_initial_conf(tmc_params=tmc_env%params, init_conf=elem, &
530  env_id=env_id)
531  CALL get_atom_kinds_and_cell(env_id=env_id, atoms=tmc_env%params%atoms, &
532  cell=tmc_env%params%cell)
533  CALL destroy_force_env(env_id, ierr)
534 
535  ALLOCATE (ana_list(SIZE(temps)))
536  DO t_act = 1, SIZE(temps)
537  ana_list(t_act)%temp => null()
538  CALL tmc_read_ana_input(tmc_section, ana_list(t_act)%temp)
539  ana_list(t_act)%temp%temperature = temps(t_act)
540  ALLOCATE (ana_list(t_act)%temp%dirs(SIZE(directories)))
541  ana_list(t_act)%temp%dirs(:) = directories(:)
542  ana_list(t_act)%temp%cell => tmc_env%params%cell
543  ana_list(t_act)%temp%atoms => tmc_env%params%atoms
544  ana_list(t_act)%temp%print_test_output = tmc_env%params%print_test_output
545 
546  CALL section_vals_val_get(tmc_section, "POSITION_FILE", &
547  c_val=ana_list(t_act)%temp%costum_pos_file_name)
548  CALL section_vals_val_get(tmc_section, "DIPOLE_FILE", &
549  c_val=ana_list(t_act)%temp%costum_dip_file_name)
550  CALL section_vals_val_get(tmc_section, "CELL_FILE", &
551  c_val=ana_list(t_act)%temp%costum_cell_file_name)
552  CALL section_vals_val_get(tmc_section, "START_ELEM", i_val=ana_list(t_act)%temp%from_elem)
553  CALL section_vals_val_get(tmc_section, "END_ELEM", i_val=ana_list(t_act)%temp%to_elem)
554  END DO
555  DEALLOCATE (temps)
556  END SUBROUTINE tmc_read_ana_files_input
557 
558 ! **************************************************************************************************
559 !> \brief read the variables for distributing cores
560 !> \param input ...
561 !> \param tmc_env structure for storing all the tmc parameters
562 !> \author Mandes 11.2012
563 ! **************************************************************************************************
564  SUBROUTINE tmc_preread_input(input, tmc_env)
565  TYPE(section_vals_type), POINTER :: input
566  TYPE(tmc_env_type), POINTER :: tmc_env
567 
568  CHARACTER(LEN=default_path_length) :: c_tmp
569  INTEGER :: itmp
570  LOGICAL :: explicit_key, flag
571  REAL(kind=dp) :: tmax, tmin
572  REAL(kind=dp), DIMENSION(:), POINTER :: inp_temp
573  TYPE(section_vals_type), POINTER :: tmc_section
574 
575  NULLIFY (tmc_section, inp_temp)
576 
577  cpassert(ASSOCIATED(input))
578 
579  tmc_env%tmc_comp_set%ana_on_the_fly = 0
580  tmc_section => section_vals_get_subs_vals(input, "MOTION%TMC%TMC_ANALYSIS")
581  CALL section_vals_get(tmc_section, explicit=flag)
582  IF (flag) THEN
583  tmc_env%tmc_comp_set%ana_on_the_fly = 1
584  END IF
585 
586  tmc_section => section_vals_get_subs_vals(input, "MOTION%TMC")
587  CALL section_vals_get(tmc_section, explicit=flag)
588  cpassert(flag)
589 
590  CALL section_vals_val_get(tmc_section, "PRINT_TEST_OUTPUT", l_val=tmc_env%params%print_test_output)
591 
592  cpassert(ASSOCIATED(tmc_env%tmc_comp_set))
593  ! read the parameters for the computational setup
594  CALL section_vals_val_get(tmc_section, "GROUP_ENERGY_SIZE", i_val=tmc_env%tmc_comp_set%group_ener_size)
595  CALL section_vals_val_get(tmc_section, "GROUP_ENERGY_NR", i_val=tmc_env%tmc_comp_set%group_ener_nr)
596  CALL section_vals_val_get(tmc_section, "GROUP_CC_SIZE", i_val=tmc_env%tmc_comp_set%group_cc_size)
597  CALL section_vals_val_get(tmc_section, "GROUP_ANLYSIS_NR", i_val=itmp)
598  IF (tmc_env%tmc_comp_set%ana_on_the_fly .GT. 0) &
599  tmc_env%tmc_comp_set%ana_on_the_fly = itmp
600  IF (tmc_env%tmc_comp_set%ana_on_the_fly .GT. 1) &
601  CALL cp_abort(__location__, &
602  "analysing on the fly is up to now not supported for multiple cores. "// &
603  "Restart file witing for this case and temperature "// &
604  "distribution has to be solved.!.")
605  CALL section_vals_val_get(tmc_section, "RESULT_LIST_IN_MEMORY", l_val=tmc_env%params%USE_REDUCED_TREE)
606  ! swap the variable, because of oposit meaning
607  tmc_env%params%USE_REDUCED_TREE = .NOT. tmc_env%params%USE_REDUCED_TREE
608  CALL section_vals_val_get(tmc_section, "NR_TEMPERATURE", i_val=tmc_env%params%nr_temp)
609 
610  ! stuff everyone needs to know
611  CALL section_vals_val_get(tmc_section, "NMC_MOVES%NMC_FILE_NAME", c_val=tmc_env%params%NMC_inp_file)
612  IF (tmc_env%params%NMC_inp_file .EQ. tmc_default_unspecified_name) THEN
613  ! file name keyword without file name
614  cpabort("no or a valid NMC input file has to be specified ")
615  ELSE IF (tmc_env%params%NMC_inp_file .EQ. "") THEN
616  ! no keyword
617  IF (tmc_env%tmc_comp_set%group_cc_size .GT. 0) &
618  CALL cp_warn(__location__, &
619  "The configurational groups are deactivated, "// &
620  "because no approximated energy input is specified.")
621  tmc_env%tmc_comp_set%group_cc_size = 0
622  ELSE
623  ! check file existence
624  INQUIRE (file=trim(tmc_env%params%NMC_inp_file), exist=flag, iostat=itmp)
625  IF (.NOT. flag .OR. itmp .NE. 0) &
626  cpabort("a valid NMC input file has to be specified")
627  END IF
628 
629  CALL section_vals_val_get(tmc_section, "TEMPERATURE", r_vals=inp_temp)
630  IF (tmc_env%params%nr_temp .GT. 1 .AND. SIZE(inp_temp) .NE. 2) &
631  cpabort("specify each temperature, skip keyword NR_TEMPERATURE")
632  IF (tmc_env%params%nr_temp .EQ. 1) THEN
633  tmc_env%params%nr_temp = SIZE(inp_temp)
634  ALLOCATE (tmc_env%params%Temp(tmc_env%params%nr_temp))
635  tmc_env%params%Temp(:) = inp_temp(:)
636  ELSE
637  tmin = inp_temp(1)
638  tmax = inp_temp(2)
639  ALLOCATE (tmc_env%params%Temp(tmc_env%params%nr_temp))
640  tmc_env%params%Temp(1) = tmin
641  DO itmp = 2, SIZE(tmc_env%params%Temp)
642  tmc_env%params%Temp(itmp) = tmc_env%params%Temp(itmp - 1) + (tmax - tmin)/(SIZE(tmc_env%params%Temp) - 1.0_dp)
643  END DO
644  IF (any(tmc_env%params%Temp .LT. 0.0_dp)) &
645  CALL cp_abort(__location__, "The temperatures are negative. Should be specified using "// &
646  "TEMPERATURE {T_min} {T_max} and NR_TEMPERATURE {#temperatures}")
647  END IF
648 
649  CALL section_vals_val_get(tmc_section, "TASK_TYPE", explicit=explicit_key)
650  IF (explicit_key) THEN
651  CALL section_vals_val_get(tmc_section, "TASK_TYPE", c_val=c_tmp)
652  SELECT CASE (trim(c_tmp))
653  CASE (trim(tmc_default_unspecified_name))
654  tmc_env%params%task_type = task_type_mc
655  CASE ("IDEAL_GAS")
656  tmc_env%params%task_type = task_type_ideal_gas
657  CASE DEFAULT
658  CALL cp_warn(__location__, &
659  'unknown TMC task type "'//trim(c_tmp)//'" specified. '// &
660  " Set to default.")
661  tmc_env%params%task_type = task_type_mc
662  END SELECT
663  END IF
664 
665  END SUBROUTINE tmc_preread_input
666 
667 ! **************************************************************************************************
668 !> \brief read the tmc subsection from the input file
669 !> \param input points to the tmc subsection in the input file
670 !> \param tmc_env structure for storing all the tmc parameters
671 !> \author Mandes 11.2012
672 ! **************************************************************************************************
673  SUBROUTINE tmc_read_input(input, tmc_env)
674  TYPE(section_vals_type), POINTER :: input
675  TYPE(tmc_env_type), POINTER :: tmc_env
676 
677  INTEGER :: itmp
678  LOGICAL :: explicit, flag
679  REAL(kind=dp) :: r_tmp
680  REAL(kind=dp), DIMENSION(:), POINTER :: r_arr_tmp
681  TYPE(section_vals_type), POINTER :: tmc_section
682 
683  NULLIFY (tmc_section)
684 
685  cpassert(ASSOCIATED(input))
686 
687  tmc_section => section_vals_get_subs_vals(input, "MOTION%TMC")
688  CALL section_vals_get(tmc_section, explicit=flag)
689  cpassert(flag)
690 
691  ! only for the master
692  IF (tmc_env%tmc_comp_set%group_nr == 0) THEN
693  cpassert(ASSOCIATED(tmc_env%m_env))
694  ! the walltime input can be done as HH:MM:SS or just in seconds.
695  CALL cp2k_get_walltime(section=input, keyword_name="GLOBAL%WALLTIME", &
696  walltime=tmc_env%m_env%walltime)
697 
698  CALL section_vals_val_get(tmc_section, "NUM_MC_ELEM", i_val=tmc_env%m_env%num_MC_elem)
699  CALL section_vals_val_get(tmc_section, "RND_DETERMINISTIC", i_val=tmc_env%m_env%rnd_init)
700  ! restarting
701  CALL section_vals_val_get(tmc_section, "RESTART_IN", c_val=tmc_env%m_env%restart_in_file_name)
702  IF (tmc_env%m_env%restart_in_file_name .EQ. tmc_default_unspecified_name) THEN
703  tmc_env%m_env%restart_in_file_name = tmc_default_restart_in_file_name
704  INQUIRE (file=tmc_env%m_env%restart_in_file_name, exist=flag)
705  IF (.NOT. flag) tmc_env%m_env%restart_in_file_name = ""
706  END IF
707  CALL section_vals_val_get(tmc_section, "RESTART_OUT", i_val=tmc_env%m_env%restart_out_step)
708  ! restart just at the end (lone keyword)
709  IF (tmc_env%m_env%restart_out_step .EQ. -9) THEN
710  tmc_env%m_env%restart_out_file_name = tmc_default_restart_out_file_name
711  tmc_env%m_env%restart_out_step = huge(tmc_env%m_env%restart_out_step)
712  END IF
713  IF (tmc_env%m_env%restart_out_step .LT. 0) &
714  CALL cp_abort(__location__, &
715  "Please specify a valid value for the frequency "// &
716  "to write restart files (RESTART_OUT #). "// &
717  "# > 0 to define the amount of Markov chain elements in between, "// &
718  "or 0 to deactivate the restart file writing. "// &
719  "Lonely keyword writes restart file only at the end of the run.")
720 
721  CALL section_vals_val_get(tmc_section, "INFO_OUT_STEP_SIZE", i_val=tmc_env%m_env%info_out_step_size)
722  CALL section_vals_val_get(tmc_section, "DOT_TREE", c_val=tmc_env%params%dot_file_name)
723  CALL section_vals_val_get(tmc_section, "ALL_CONF_FILE_NAME", c_val=tmc_env%params%all_conf_file_name)
724  IF (tmc_env%params%dot_file_name .NE. "") tmc_env%params%DRAW_TREE = .true.
725 
726  ! everything for the worker group
727  ELSE IF (tmc_env%tmc_comp_set%group_nr .NE. 0) THEN
728  cpassert(ASSOCIATED(tmc_env%w_env))
729  END IF
730 
731  ! stuff everyone needs to know
732 
733  ! the NMC_FILE_NAME is already read in tmc_preread_input
734  CALL section_vals_val_get(tmc_section, "ENERGY_FILE_NAME", c_val=tmc_env%params%energy_inp_file)
735  ! file name keyword without file name
736  IF (tmc_env%params%energy_inp_file .EQ. "") &
737  cpabort("a valid exact energy input file has to be specified ")
738  ! check file existence
739  INQUIRE (file=trim(tmc_env%params%energy_inp_file), exist=flag, iostat=itmp)
740  IF (.NOT. flag .OR. itmp .NE. 0) &
741  CALL cp_abort(__location__, "a valid exact energy input file has to be specified, "// &
742  trim(tmc_env%params%energy_inp_file)//" does not exist.")
743 
744  CALL section_vals_val_get(tmc_section, "NUM_MV_ELEM_IN_CELL", i_val=tmc_env%params%nr_elem_mv)
745 
746  CALL section_vals_val_get(tmc_section, "VOLUME_ISOTROPIC", l_val=tmc_env%params%v_isotropic)
747  CALL section_vals_val_get(tmc_section, "PRESSURE", r_val=tmc_env%params%pressure)
748  tmc_env%params%pressure = tmc_env%params%pressure/au2bar
749  CALL section_vals_val_get(tmc_section, "MOVE_CENTER_OF_MASS", l_val=tmc_env%params%mv_cen_of_mass)
750 
751  CALL section_vals_val_get(tmc_section, "SUB_BOX", r_vals=r_arr_tmp)
752  IF (SIZE(r_arr_tmp) .GT. 1) THEN
753  IF (SIZE(r_arr_tmp) .NE. tmc_env%params%dim_per_elem) &
754  cpabort("The entered sub box sizes does not fit in number of dimensions.")
755  IF (any(r_arr_tmp .LE. 0.0_dp)) &
756  cpabort("The entered sub box lengths should be greater than 0.")
757  DO itmp = 1, SIZE(tmc_env%params%sub_box_size)
758  tmc_env%params%sub_box_size(itmp) = r_arr_tmp(itmp)/au2a
759  END DO
760  ELSE IF (r_arr_tmp(1) .GT. 0.0_dp) THEN
761  r_tmp = r_arr_tmp(1)/au2a
762  tmc_env%params%sub_box_size(:) = r_tmp
763  END IF
764 
765  ! read all the distinct moves
766  CALL read_init_move_types(tmc_params=tmc_env%params, &
767  tmc_section=tmc_section)
768 
769  CALL section_vals_val_get(tmc_section, "ESIMATE_ACC_PROB", l_val=tmc_env%params%esimate_acc_prob)
770  CALL section_vals_val_get(tmc_section, "SPECULATIVE_CANCELING", l_val=tmc_env%params%SPECULATIVE_CANCELING)
771  CALL section_vals_val_get(tmc_section, "USE_SCF_ENERGY_INFO", l_val=tmc_env%params%use_scf_energy_info)
772  ! printing
773  CALL section_vals_val_get(tmc_section, "PRINT_ONLY_ACC", l_val=tmc_env%params%print_only_diff_conf)
774  CALL section_vals_val_get(tmc_section, "PRINT_COORDS", l_val=tmc_env%params%print_trajectory)
775  CALL section_vals_val_get(tmc_section, "PRINT_DIPOLE", explicit=explicit)
776  IF (explicit) &
777  CALL section_vals_val_get(tmc_section, "PRINT_DIPOLE", l_val=tmc_env%params%print_dipole)
778  CALL section_vals_val_get(tmc_section, "PRINT_FORCES", explicit=explicit)
779  IF (explicit) &
780  CALL section_vals_val_get(tmc_section, "PRINT_FORCES", l_val=tmc_env%params%print_forces)
781  CALL section_vals_val_get(tmc_section, "PRINT_CELL", explicit=explicit)
782  IF (explicit) &
783  CALL section_vals_val_get(tmc_section, "PRINT_CELL", l_val=tmc_env%params%print_cell)
784  CALL section_vals_val_get(tmc_section, "PRINT_ENERGIES", l_val=tmc_env%params%print_energies)
785 
786  END SUBROUTINE tmc_read_input
787 
788 ! **************************************************************************************************
789 !> \brief creates a new para environment for tmc
790 !> \param tmc_comp_set structure with parameters for computational setup
791 !> \param para_env the old parallel environment
792 !> \param ana_on_the_fly ...
793 !> \param success ...
794 !> \author Mandes 11.2012
795 ! **************************************************************************************************
796  SUBROUTINE tmc_redistributing_cores(tmc_comp_set, para_env, ana_on_the_fly, &
797  success)
798  TYPE(tmc_comp_set_type), POINTER :: tmc_comp_set
799  TYPE(mp_para_env_type), POINTER :: para_env
800  INTEGER :: ana_on_the_fly
801  LOGICAL :: success
802 
803  INTEGER :: cc_group, cc_group_rank, master_ana_group, master_ana_rank, &
804  master_first_e_worker_g, master_first_e_worker_r, master_worker_group, &
805  master_worker_rank, my_mpi_undefined, total_used
806  LOGICAL :: flag, master
807 
808  cpassert(ASSOCIATED(tmc_comp_set))
809  cpassert(ASSOCIATED(para_env))
810 
811  ! colors and positions for new communicators
812  ! variables for printing
813  tmc_comp_set%group_nr = -1
814  my_mpi_undefined = para_env%num_pe + 10000 !HUGE(my_mpi_undefined)! mp_undefined
815  master_worker_group = my_mpi_undefined
816  master_worker_rank = -1
817  cc_group = my_mpi_undefined
818  cc_group_rank = -1
819  master_first_e_worker_g = my_mpi_undefined
820  master_first_e_worker_r = -1
821  master_ana_group = my_mpi_undefined
822  master_ana_rank = -1
823 
824  master = .false.
825  flag = .false.
826  success = .true.
827 
828  IF (para_env%num_pe .LE. 1) THEN
829  cpwarn("TMC need at least 2 cores (one for master, one for worker)")
830  success = .false.
831  ELSE
832  ! check if there are enougth cores available
833  IF (tmc_comp_set%group_ener_size*tmc_comp_set%group_ener_nr .GT. (para_env%num_pe - 1)) &
834  cpwarn("The selected energy group size is too huge. ")
835  IF (flag) THEN
836  tmc_comp_set%group_ener_nr = int((para_env%num_pe - 1)/ &
837  REAL(tmc_comp_set%group_ener_size, kind=dp))
838  IF (tmc_comp_set%group_ener_nr .LT. 1) &
839  cpwarn("The selected energy group size is too huge. ")
840  IF (flag) success = .false.
841  END IF
842 
843  ! set the amount of configurational change worker groups
844  tmc_comp_set%group_cc_nr = 0
845  IF (tmc_comp_set%group_cc_size .GT. 0) THEN
846  tmc_comp_set%group_cc_nr = int((para_env%num_pe - 1 - tmc_comp_set%ana_on_the_fly &
847  - tmc_comp_set%group_ener_size*tmc_comp_set%group_ener_nr)/ &
848  REAL(tmc_comp_set%group_cc_size, kind=dp))
849 
850  IF (tmc_comp_set%group_cc_nr .LT. 1) &
851  CALL cp_warn(__location__, &
852  "There are not enougth cores left for creating groups for configurational change.")
853  IF (flag) success = .false.
854  END IF
855 
856  total_used = tmc_comp_set%group_ener_size*tmc_comp_set%group_ener_nr + &
857  tmc_comp_set%group_cc_size*tmc_comp_set%group_cc_nr + &
858  tmc_comp_set%ana_on_the_fly
859  IF (para_env%num_pe - 1 .GT. total_used) &
860  cpwarn(" mpi ranks are unused, but can be used for analysis.")
861 
862  ! determine the master node
863  IF (para_env%mepos == para_env%num_pe - 1) THEN
864  master = .true.
865  master_worker_group = para_env%num_pe + 3 ! belong to master_worker_comm
866  master_worker_rank = 0 ! rank in m_w_comm
867  master_first_e_worker_g = para_env%num_pe + 3 ! belong to master_first_energy_worker_comm
868  master_first_e_worker_r = 0
869  tmc_comp_set%group_nr = 0 !para_env%num_pe +3
870  master_ana_group = para_env%num_pe + 4
871  master_ana_rank = 0
872  ELSE
873  ! energy calculation groups
874  IF (para_env%mepos .LT. tmc_comp_set%group_ener_size*tmc_comp_set%group_ener_nr) THEN
875  tmc_comp_set%group_nr = int(para_env%mepos/tmc_comp_set%group_ener_size) + 1 ! assign to groups
876  ! master of worker group
877  IF (modulo(para_env%mepos, tmc_comp_set%group_ener_size) .EQ. 0) THEN ! tmc_comp_set%group_nr masters
878  master_worker_group = para_env%num_pe + 3 ! belong to master_worker_comm
879  master_worker_rank = tmc_comp_set%group_nr ! rank in m_w_comm
880  IF (master_worker_rank .EQ. 1) THEN
881  master_first_e_worker_g = para_env%num_pe + 3 ! belong to master_first_energy_worker_comm
882  master_first_e_worker_r = 1
883  END IF
884  END IF
885  cc_group = tmc_comp_set%group_nr
886  cc_group_rank = para_env%mepos - &
887  (tmc_comp_set%group_nr - 1)*tmc_comp_set%group_ener_size ! rank in worker group
888 
889  ! configurational change groups
890  ELSE IF (para_env%mepos .LT. (tmc_comp_set%group_ener_size*tmc_comp_set%group_ener_nr + &
891  tmc_comp_set%group_cc_size*tmc_comp_set%group_cc_nr)) THEN
892  cc_group_rank = para_env%mepos - tmc_comp_set%group_ener_size*tmc_comp_set%group_ener_nr ! temporary
893  tmc_comp_set%group_nr = tmc_comp_set%group_ener_nr + 1 + int(cc_group_rank/tmc_comp_set%group_cc_size)
894  cc_group = tmc_comp_set%group_nr
895  ! master of worker group
896  IF (modulo(cc_group_rank, tmc_comp_set%group_cc_size) .EQ. 0) THEN ! tmc_comp_set%group_nr masters
897  master_worker_group = para_env%num_pe + 3 ! belong to master_worker_comm
898  master_worker_rank = tmc_comp_set%group_nr ! rank in m_w_comm
899  END IF
900  !cc_group_rank = cc_group_rank-(tmc_comp_set%group_nr-1)*tmc_comp_set%group_cc_size ! rank in worker group
901  cc_group_rank = modulo(cc_group_rank, tmc_comp_set%group_cc_size) ! rank in worker group
902  ELSE
903  ! not used cores
904  ! up to now we use just one core for doing the analysis
905  IF (para_env%mepos .EQ. para_env%num_pe - 2) THEN
906  tmc_comp_set%group_nr = para_env%mepos - (para_env%num_pe - 1) ! negative
907  cpassert(tmc_comp_set%group_nr .LT. 0)
908  IF (para_env%mepos .GE. para_env%num_pe - 1 - ana_on_the_fly) THEN
909  master_ana_group = para_env%num_pe + 4
910  master_ana_rank = -tmc_comp_set%group_nr
911  END IF
912  END IF
913  END IF
914  END IF
915 
916  IF (success) THEN
917  ! -- splitting communicators
918  ! worker intern communication
919  ALLOCATE (tmc_comp_set%para_env_sub_group)
920  CALL tmc_comp_set%para_env_sub_group%from_split(para_env, cc_group, cc_group_rank)
921  ! not the unused cores
922  IF (cc_group_rank < 0) THEN
923  CALL tmc_comp_set%para_env_sub_group%free()
924  DEALLOCATE (tmc_comp_set%para_env_sub_group)
925  END IF
926 
927  ! worker master communication
928  ALLOCATE (tmc_comp_set%para_env_m_w)
929  CALL tmc_comp_set%para_env_m_w%from_split(para_env, master_worker_group, master_worker_rank)
930  ! not the unused cores
931  IF (master_worker_rank < 0) THEN
932  CALL tmc_comp_set%para_env_m_w%free()
933  DEALLOCATE (tmc_comp_set%para_env_m_w)
934  END IF
935 
936  ! communicator only for first energy worker master and global master
937  ALLOCATE (tmc_comp_set%para_env_m_first_w)
938  CALL tmc_comp_set%para_env_m_first_w%from_split(para_env, master_first_e_worker_g, master_first_e_worker_r)
939  ! not the unused cores
940  IF (master_first_e_worker_r < 0) THEN
941  CALL tmc_comp_set%para_env_m_first_w%free()
942  DEALLOCATE (tmc_comp_set%para_env_m_first_w)
943  END IF
944 
945  ! communicator only for analysis worker and global master
946  ALLOCATE (tmc_comp_set%para_env_m_ana)
947  CALL tmc_comp_set%para_env_m_ana%from_split(para_env, master_ana_group, master_ana_rank)
948  IF (master_ana_rank < 0) THEN
949  CALL tmc_comp_set%para_env_m_ana%free()
950  DEALLOCATE (tmc_comp_set%para_env_m_ana)
951  END IF
952 
953  ! communicator for master only to handle external control
954  master_ana_group = my_mpi_undefined
955  master_ana_rank = -1
956  IF (master) THEN
957  master_ana_group = 1
958  master_ana_rank = 1
959  END IF
960  ALLOCATE (tmc_comp_set%para_env_m_only)
961  CALL tmc_comp_set%para_env_m_only%from_split(para_env, master_ana_group, master_ana_rank)
962  IF (master_ana_rank < 0) THEN
963  CALL tmc_comp_set%para_env_m_only%free()
964  DEALLOCATE (tmc_comp_set%para_env_m_only)
965  END IF
966  END IF
967  END IF
968  END SUBROUTINE tmc_redistributing_cores
969 
970 ! **************************************************************************************************
971 !> \brief prints the most important parameters used for TMC
972 !> \param tmc_env tructure with parameters for TMC
973 !> \author Mandes 11.2012
974 ! **************************************************************************************************
975  SUBROUTINE tmc_print_params(tmc_env)
976  TYPE(tmc_env_type), POINTER :: tmc_env
977 
978  CHARACTER(LEN=*), PARAMETER :: fmt_my = '(T2,A,"| ",A,T41,A40)', plabel = "TMC"
979 
980  CHARACTER(LEN=80) :: c_tmp, fmt_tmp
981  INTEGER :: file_nr
982 
983  cpassert(ASSOCIATED(tmc_env))
984  cpassert(ASSOCIATED(tmc_env%tmc_comp_set))
985  ! only the master prints out
986  IF (tmc_env%tmc_comp_set%group_nr == 0) THEN
987  file_nr = tmc_env%m_env%io_unit
988  cpassert(ASSOCIATED(tmc_env%tmc_comp_set%para_env_m_w))
989  cpassert(ASSOCIATED(tmc_env%m_env))
990 
991  CALL m_flush(file_nr)
992  WRITE (file_nr, *)
993 
994  WRITE (unit=file_nr, fmt="(/,T2,A)") repeat("-", 79)
995  WRITE (unit=file_nr, fmt="(T2,A,T80,A)") "-", "-"
996  WRITE (unit=file_nr, fmt="(T2,A,T35,A,T80,A)") "-", "TMC setting", "-"
997  WRITE (unit=file_nr, fmt="(T2,A,T80,A)") "-", "-"
998  WRITE (unit=file_nr, fmt="(T2,A)") repeat("-", 79)
999 
1000  WRITE (unit=file_nr, fmt="(T2,A,T35,A,T80,A)") "-", "distribution of cores", "-"
1001  WRITE (file_nr, fmt=fmt_my) plabel, "number of all working groups ", &
1002  cp_to_string(tmc_env%tmc_comp_set%para_env_m_w%num_pe - 1)
1003  WRITE (file_nr, fmt=fmt_my) plabel, "number of groups (ener|cc)", &
1004  cp_to_string(tmc_env%tmc_comp_set%group_ener_nr)//" | "// &
1005  cp_to_string(tmc_env%tmc_comp_set%group_cc_nr)
1006  WRITE (file_nr, fmt=fmt_my) plabel, "cores per group (ener|cc) ", &
1007  cp_to_string(tmc_env%tmc_comp_set%group_ener_size)//" | "// &
1008  cp_to_string(tmc_env%tmc_comp_set%group_cc_size)
1009  IF (ASSOCIATED(tmc_env%tmc_comp_set%para_env_m_ana)) &
1010  WRITE (file_nr, fmt=fmt_my) plabel, "Analysis groups ", &
1011  cp_to_string(tmc_env%tmc_comp_set%para_env_m_ana%num_pe - 1)
1012  IF (SIZE(tmc_env%params%Temp(:)) .LE. 7) THEN
1013  WRITE (fmt_tmp, *) '(T2,A,"| ",A,T25,A56)'
1014  c_tmp = ""
1015  WRITE (c_tmp, fmt="(1000F8.2)") tmc_env%params%Temp(:)
1016  WRITE (file_nr, fmt=fmt_tmp) plabel, "Temperature(s) [K]", trim(c_tmp)
1017  ELSE
1018  WRITE (file_nr, fmt='(A,1000F8.2)') " "//plabel//"| Temperature(s) [K]", &
1019  tmc_env%params%Temp(:)
1020  END IF
1021  WRITE (file_nr, fmt=fmt_my) plabel, "# of Monte Carlo Chain elements: ", &
1022  cp_to_string(tmc_env%m_env%num_MC_elem)
1023  WRITE (file_nr, fmt=fmt_my) plabel, "exact potential input file:", &
1024  trim(tmc_env%params%energy_inp_file)
1025  IF (tmc_env%params%NMC_inp_file .NE. "") &
1026  WRITE (file_nr, fmt=fmt_my) plabel, "approximate potential input file:", &
1027  trim(tmc_env%params%NMC_inp_file)
1028  IF (any(tmc_env%params%sub_box_size .GT. 0.0_dp)) THEN
1029  WRITE (fmt_tmp, *) '(T2,A,"| ",A,T25,A56)'
1030  c_tmp = ""
1031  WRITE (c_tmp, fmt="(1000F8.2)") tmc_env%params%sub_box_size(:)*au2a
1032  WRITE (file_nr, fmt=fmt_tmp) plabel, "Sub box size [A]", trim(c_tmp)
1033  END IF
1034  IF (tmc_env%params%pressure .GT. 0.0_dp) &
1035  WRITE (file_nr, fmt=fmt_my) plabel, "Pressure [bar]: ", &
1036  cp_to_string(tmc_env%params%pressure*au2bar)
1037  WRITE (file_nr, fmt=fmt_my) plabel, "Numbers of atoms/molecules moved "
1038  WRITE (file_nr, fmt=fmt_my) plabel, " within one conf. change", &
1039  cp_to_string(tmc_env%params%nr_elem_mv)
1040  WRITE (unit=file_nr, fmt="(/,T2,A)") repeat("-", 79)
1041  END IF
1042 
1043  END SUBROUTINE tmc_print_params
1044 
1045 END MODULE
modulo
static GRID_HOST_DEVICE int modulo(int a, int m)
Equivalent of Fortran's MODULO, which always return a positive number. https://gcc....
Definition: grid_common.h:117
bibliography
collects all references to literature in CP2K as new algorithms / method are included from literature...
Definition: bibliography.F:28
bibliography::schonherr2014
integer, save, public schonherr2014
Definition: bibliography.F:43
cp_files
Utility routines to open and close files. Tracking of preconnections.
Definition: cp_files.F:16
cp_files::open_file
subroutine, public open_file(file_name, file_status, file_form, file_action, file_position, file_pad, unit_number, debug, skip_get_unit_number, file_access)
Opens the requested file using a free unit number.
Definition: cp_files.F:308
cp_files::close_file
subroutine, public close_file(unit_number, file_status, keep_preconnection)
Close an open file given by its logical unit number. Optionally, keep the file and unit preconnected.
Definition: cp_files.F:119
cp_log_handling
various routines to log and control the output. The idea is that decisions about where to log should ...
Definition: cp_log_handling.F:41
cp_log_handling::cp_logger_set
subroutine, public cp_logger_set(logger, local_filename, global_filename)
sets various attributes of the given logger
Definition: cp_log_handling.F:717
cp_log_handling::cp_rm_default_logger
subroutine, public cp_rm_default_logger()
the cousin of cp_add_default_logger, decrements the stack, so that the default logger is what it has ...
Definition: cp_log_handling.F:213
cp_log_handling::cp_logger_release
subroutine, public cp_logger_release(logger)
releases this logger
Definition: cp_log_handling.F:423
cp_log_handling::cp_logger_get_default_io_unit
integer function, public cp_logger_get_default_io_unit(logger)
returns the unit nr for the ionode (-1 on all other processors) skips as well checks if the procs cal...
Definition: cp_log_handling.F:515
cp_log_handling::cp_logger_create
subroutine, public cp_logger_create(logger, para_env, print_level, default_global_unit_nr, default_local_unit_nr, global_filename, local_filename, close_global_unit_on_dealloc, iter_info, close_local_unit_on_dealloc, suffix, template_logger)
initializes a logger
Definition: cp_log_handling.F:285
cp_log_handling::cp_add_default_logger
subroutine, public cp_add_default_logger(logger)
adds a default logger. MUST be called before logging occours
Definition: cp_log_handling.F:188
cp_log_handling::cp_get_default_logger
type(cp_logger_type) function, pointer, public cp_get_default_logger()
returns the default logger
Definition: cp_log_handling.F:234
environment
Sets up and terminates the global environment variables.
Definition: environment.F:17
environment::cp2k_get_walltime
subroutine, public cp2k_get_walltime(section, keyword_name, walltime)
reads the Walltime also in format HH:MM:SS
Definition: environment.F:1166
f77_interface
interface to use cp2k as library
Definition: f77_interface.F:20
f77_interface::destroy_force_env
recursive subroutine, public destroy_force_env(env_id, ierr, q_finalize)
deallocates the force_env with the given id
Definition: f77_interface.F:952
f77_interface::create_force_env
recursive subroutine, public create_force_env(new_env_id, input_declaration, input_path, output_path, mpi_comm, output_unit, owns_out_unit, input, ierr, work_dir, initial_variables)
creates a new force environment using the given input, and writing the output to the given output uni...
Definition: f77_interface.F:566
global_types
Define type storing the global information of a run. Keep the amount of stored data small....
Definition: global_types.F:21
header
Definition: header.F:13
header::tmc_ana_header
subroutine, public tmc_ana_header(iw)
...
Definition: header.F:446
header::tmc_header
subroutine, public tmc_header(iw)
...
Definition: header.F:423
input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition: input_section_types.F:15
input_section_types::section_vals_get_subs_vals
recursive type(section_vals_type) function, pointer, public section_vals_get_subs_vals(section_vals, subsection_name, i_rep_section, can_return_null)
returns the values of the requested subsection
Definition: input_section_types.F:724
input_section_types::section_vals_get
subroutine, public section_vals_get(section_vals, ref_count, n_repetition, n_subs_vals_rep, section, explicit)
returns various attributes about the section_vals
Definition: input_section_types.F:697
input_section_types::section_vals_val_get
subroutine, public section_vals_val_get(section_vals, keyword_name, i_rep_section, i_rep_val, n_rep_val, val, l_val, i_val, r_val, c_val, l_vals, i_vals, r_vals, c_vals, explicit)
returns the requested value
Definition: input_section_types.F:1040
kinds
Defines the basic variable types.
Definition: kinds.F:23
kinds::dp
integer, parameter, public dp
Definition: kinds.F:34
kinds::default_string_length
integer, parameter, public default_string_length
Definition: kinds.F:57
kinds::default_path_length
integer, parameter, public default_path_length
Definition: kinds.F:58
machine
Machine interface based on Fortran 2003 and POSIX.
Definition: machine.F:17
machine::default_output_unit
integer, parameter, public default_output_unit
Definition: machine.F:45
machine::m_flush
subroutine, public m_flush(lunit)
flushes units if the &GLOBAL flag is set accordingly
Definition: machine.F:106
message_passing
Interface to the message passing library MPI.
Definition: message_passing.F:23
parallel_rng_types
Parallel (pseudo)random number generator (RNG) for multiple streams and substreams of random numbers.
Definition: parallel_rng_types.F:51
parallel_rng_types::uniform
integer, parameter, public uniform
Definition: parallel_rng_types.F:73
physcon
Definition of physical constants:
Definition: physcon.F:68
physcon::angstrom
real(kind=dp), parameter, public angstrom
Definition: physcon.F:144
physcon::bar
real(kind=dp), parameter, public bar
Definition: physcon.F:177
tmc_analysis_types
module provides variables for the TMC analysis tool
Definition: tmc_analysis_types.F:15
tmc_analysis_types::tmc_ana_env_release
subroutine, public tmc_ana_env_release(tmc_ana)
releases the structure environment for TMC analysis
Definition: tmc_analysis_types.F:155
tmc_analysis
module analyses element of the TMC tree element structure e.g. density, radial distribution function,...
Definition: tmc_analysis.F:16
tmc_analysis::analysis_restart_read
subroutine, public analysis_restart_read(ana_env, elem)
read analysis restart file
Definition: tmc_analysis.F:366
tmc_analysis::finalize_tmc_analysis
subroutine, public finalize_tmc_analysis(ana_env)
call all the necessarry analysis printing routines
Definition: tmc_analysis.F:587
tmc_analysis::tmc_read_ana_input
subroutine, public tmc_read_ana_input(tmc_ana_section, tmc_ana)
creates a new para environment for tmc analysis
Definition: tmc_analysis.F:86
tmc_analysis::analyze_file_configurations
subroutine, public analyze_file_configurations(start_id, end_id, dir_ind, ana_env, tmc_params)
read the files and analyze the configurations
Definition: tmc_analysis.F:633
tmc_analysis::analysis_init
subroutine, public analysis_init(ana_env, nr_dim)
initialize all the necessarry analysis structures
Definition: tmc_analysis.F:204
tmc_analysis::analysis_restart_print
subroutine, public analysis_restart_print(ana_env)
print analysis restart file
Definition: tmc_analysis.F:269
tmc_file_io
writing and printing the files, trajectory (pos, cell, dipoles) as well as restart files
Definition: tmc_file_io.F:20
tmc_file_io::expand_file_name_int
character(len=default_path_length) function, public expand_file_name_int(file_name, ivalue)
placing an integer at the end of a file name (before the file extension)
Definition: tmc_file_io.F:166
tmc_master
module contains the master routine handling the tree creation, communication with workers and task di...
Definition: tmc_master.F:23
tmc_master::do_tmc_master
subroutine, public do_tmc_master(tmc_env, globenv)
global master handling tree creation and communication/work distribution with workers
Definition: tmc_master.F:211
tmc_move_handle
acceptance ratio handling of the different Monte Carlo Moves types For each move type and each temper...
Definition: tmc_move_handle.F:27
tmc_move_handle::read_init_move_types
subroutine, public read_init_move_types(tmc_params, tmc_section)
initialization of the different moves, with sizes and probabilities
Definition: tmc_move_handle.F:73
tmc_move_handle::finalize_mv_types
subroutine, public finalize_mv_types(tmc_params)
deallocating the module variables
Definition: tmc_move_handle.F:407
tmc_move_handle::print_move_types
subroutine, public print_move_types(init, file_io, tmc_params)
routine pronts out the probabilities and sized for each type and temperature the output is divided in...
Definition: tmc_move_handle.F:427
tmc_setup
Tree Monte Carlo entry point, set up, CPU redistribution and input reading.
Definition: tmc_setup.F:16
tmc_setup::do_analyze_files
subroutine, public do_analyze_files(input_declaration, root_section, para_env)
analyze TMC trajectory files
Definition: tmc_setup.F:348
tmc_setup::do_tmc
subroutine, public do_tmc(input_declaration, root_section, para_env, globenv)
tmc_entry point
Definition: tmc_setup.F:98
tmc_stati
tree nodes creation, searching, deallocation, references etc.
Definition: tmc_stati.F:15
tmc_stati::tmc_nmc_worker_out_file_name
character(len= *), parameter, public tmc_nmc_worker_out_file_name
Definition: tmc_stati.F:32
tmc_stati::tmc_master_out_file_name
character(len= *), parameter, public tmc_master_out_file_name
Definition: tmc_stati.F:34
tmc_stati::tmc_default_unspecified_name
character(len= *), parameter, public tmc_default_unspecified_name
Definition: tmc_stati.F:40
tmc_stati::tmc_ana_out_file_name
character(len= *), parameter, public tmc_ana_out_file_name
Definition: tmc_stati.F:36
tmc_stati::task_type_mc
integer, parameter, public task_type_mc
Definition: tmc_stati.F:44
tmc_stati::tmc_default_restart_in_file_name
character(len= *), parameter, public tmc_default_restart_in_file_name
Definition: tmc_stati.F:28
tmc_stati::tmc_default_restart_out_file_name
character(len= *), parameter, public tmc_default_restart_out_file_name
Definition: tmc_stati.F:26
tmc_stati::tmc_energy_worker_out_file_name
character(len= *), parameter, public tmc_energy_worker_out_file_name
Definition: tmc_stati.F:30
tmc_stati::task_type_ideal_gas
integer, parameter, public task_type_ideal_gas
Definition: tmc_stati.F:45
tmc_tree_build
tree nodes creation, deallocation, references etc.
Definition: tmc_tree_build.F:35
tmc_tree_build::deallocate_sub_tree_node
subroutine, public deallocate_sub_tree_node(tree_elem)
deallocates an elements of the subtree element structure
Definition: tmc_tree_build.F:220
tmc_tree_build::allocate_new_sub_tree_node
subroutine, public allocate_new_sub_tree_node(tmc_params, next_el, nr_dim)
allocates an elements of the subtree element structure
Definition: tmc_tree_build.F:160
tmc_tree_types
module handles definition of the tree nodes for the global and the subtrees binary tree parent elemen...
Definition: tmc_tree_types.F:32
tmc_types
module handles definition of the tree nodes for the global and the subtrees binary tree parent elemen...
Definition: tmc_types.F:32
tmc_types::tmc_env_release
subroutine, public tmc_env_release(tmc_env)
releases the structure environment for TMC
Definition: tmc_types.F:207
tmc_types::tmc_worker_env_create
subroutine, public tmc_worker_env_create(tmc_env)
creates a new structure environment for TMC master
Definition: tmc_types.F:342
tmc_types::tmc_master_env_create
subroutine, public tmc_master_env_create(tmc_env)
creates a new structure environment for TMC master
Definition: tmc_types.F:250
tmc_types::tmc_master_env_release
subroutine, public tmc_master_env_release(tmc_env)
releases the structure environment for TMC master
Definition: tmc_types.F:309
tmc_types::tmc_worker_env_release
subroutine, public tmc_worker_env_release(tmc_env)
releases the structure environment for TMC master
Definition: tmc_types.F:370
tmc_types::tmc_env_create
subroutine, public tmc_env_create(tmc_env)
creates a new structure environment for TMC
Definition: tmc_types.F:177
tmc_worker
module contains the worker routine handling the communication and the calculation / creation of the c...
Definition: tmc_worker.F:30
tmc_worker::do_tmc_worker
subroutine, public do_tmc_worker(tmc_env, ana_list)
worker get tasks form master and fulfill them
Definition: tmc_worker.F:114
tmc_worker::get_initial_conf
subroutine, public get_initial_conf(tmc_params, init_conf, env_id)
get the initial confuguration (pos,...)
Definition: tmc_worker.F:767
tmc_worker::get_atom_kinds_and_cell
subroutine, public get_atom_kinds_and_cell(env_id, atoms, cell)
get the pointer to the atoms, for easy handling
Definition: tmc_worker.F:815