Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \brief I/O Module for Nudged Elastic Band Calculation
10 : !> \note
11 : !> Numerical accuracy for parallel runs:
12 : !> Each replica starts the SCF run from the one optimized
13 : !> in a previous run. It may happen then energies and derivatives
14 : !> of a serial run and a parallel run could be slightly different
15 : !> 'cause of a different starting density matrix.
16 : !> Exact results are obtained using:
17 : !> EXTRAPOLATION USE_GUESS in QS section (Teo 09.2006)
18 : !> \author Teodoro Laino 10.2006
19 : ! **************************************************************************************************
20 : MODULE neb_io
21 : USE cell_types, ONLY: cell_type
22 : USE cp2k_info, ONLY: get_runtime_info
23 : USE cp_files, ONLY: close_file,&
24 : open_file
25 : USE cp_log_handling, ONLY: cp_add_default_logger,&
26 : cp_get_default_logger,&
27 : cp_logger_type,&
28 : cp_rm_default_logger,&
29 : cp_to_string
30 : USE cp_output_handling, ONLY: cp_print_key_finished_output,&
31 : cp_print_key_unit_nr
32 : USE cp_units, ONLY: cp_unit_from_cp2k
33 : USE f77_interface, ONLY: f_env_add_defaults,&
34 : f_env_rm_defaults,&
35 : f_env_type
36 : USE force_env_types, ONLY: force_env_get,&
37 : use_mixed_force
38 : USE header, ONLY: cp2k_footer
39 : USE input_constants, ONLY: band_md_opt,&
40 : do_sm,&
41 : dump_xmol,&
42 : pot_neb_fe,&
43 : pot_neb_full,&
44 : pot_neb_me
45 : USE input_cp2k_neb, ONLY: create_band_section
46 : USE input_cp2k_restarts, ONLY: write_restart
47 : USE input_enumeration_types, ONLY: enum_i2c,&
48 : enumeration_type
49 : USE input_keyword_types, ONLY: keyword_get,&
50 : keyword_type
51 : USE input_section_types, ONLY: section_get_keyword,&
52 : section_release,&
53 : section_type,&
54 : section_vals_get,&
55 : section_vals_get_subs_vals,&
56 : section_vals_type,&
57 : section_vals_val_get,&
58 : section_vals_val_set
59 : USE kinds, ONLY: default_path_length,&
60 : default_string_length,&
61 : dp
62 : USE machine, ONLY: m_flush
63 : USE neb_md_utils, ONLY: get_temperatures
64 : USE neb_types, ONLY: neb_type,&
65 : neb_var_type
66 : USE particle_methods, ONLY: write_particle_coordinates
67 : USE particle_types, ONLY: get_particle_pos_or_vel,&
68 : particle_type
69 : USE physcon, ONLY: angstrom
70 : USE replica_types, ONLY: replica_env_type
71 : #include "../base/base_uses.f90"
72 :
73 : IMPLICIT NONE
74 : PRIVATE
75 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'neb_io'
76 :
77 : PUBLIC :: read_neb_section, &
78 : dump_neb_info, &
79 : dump_replica_coordinates, &
80 : handle_band_file_names, &
81 : neb_rep_env_map_info
82 :
83 : CONTAINS
84 :
85 : ! **************************************************************************************************
86 : !> \brief Read data from the NEB input section
87 : !> \param neb_env ...
88 : !> \param neb_section ...
89 : !> \author Teodoro Laino 09.2006
90 : ! **************************************************************************************************
91 34 : SUBROUTINE read_neb_section(neb_env, neb_section)
92 : TYPE(neb_type), POINTER :: neb_env
93 : TYPE(section_vals_type), POINTER :: neb_section
94 :
95 : LOGICAL :: explicit
96 : TYPE(section_vals_type), POINTER :: wrk_section
97 :
98 34 : CPASSERT(ASSOCIATED(neb_env))
99 34 : neb_env%istep = 0
100 34 : CALL section_vals_val_get(neb_section, "BAND_TYPE", i_val=neb_env%id_type)
101 34 : CALL section_vals_val_get(neb_section, "NUMBER_OF_REPLICA", i_val=neb_env%number_of_replica)
102 34 : CALL section_vals_val_get(neb_section, "K_SPRING", r_val=neb_env%K)
103 34 : CALL section_vals_val_get(neb_section, "ROTATE_FRAMES", l_val=neb_env%rotate_frames)
104 34 : CALL section_vals_val_get(neb_section, "ALIGN_FRAMES", l_val=neb_env%align_frames)
105 34 : CALL section_vals_val_get(neb_section, "OPTIMIZE_BAND%OPTIMIZE_END_POINTS", l_val=neb_env%optimize_end_points)
106 : ! Climb Image NEB
107 34 : CALL section_vals_val_get(neb_section, "CI_NEB%NSTEPS_IT", i_val=neb_env%nsteps_it)
108 : ! Band Optimization Type
109 34 : CALL section_vals_val_get(neb_section, "OPTIMIZE_BAND%OPT_TYPE", i_val=neb_env%opt_type)
110 : ! Use colvars
111 34 : CALL section_vals_val_get(neb_section, "USE_COLVARS", l_val=neb_env%use_colvar)
112 34 : CALL section_vals_val_get(neb_section, "POT_TYPE", i_val=neb_env%pot_type)
113 : ! Before continuing let's do some consistency check between keywords
114 34 : IF (neb_env%pot_type /= pot_neb_full) THEN
115 : ! Requires the use of colvars
116 4 : IF (.NOT. neb_env%use_colvar) &
117 : CALL cp_abort(__LOCATION__, &
118 : "A potential energy function based on free energy or minimum energy"// &
119 : " was requested without enabling the usage of COLVARS. Both methods"// &
120 0 : " are based on COLVARS definition.")
121 : ! Moreover let's check if the proper sections have been defined..
122 4 : SELECT CASE (neb_env%pot_type)
123 : CASE (pot_neb_fe)
124 0 : wrk_section => section_vals_get_subs_vals(neb_env%root_section, "MOTION%MD")
125 0 : CALL section_vals_get(wrk_section, explicit=explicit)
126 0 : IF (.NOT. explicit) &
127 : CALL cp_abort(__LOCATION__, &
128 : "A free energy BAND (colvars projected) calculation is requested"// &
129 0 : " but NONE MD section was defined in the input.")
130 : CASE (pot_neb_me)
131 4 : wrk_section => section_vals_get_subs_vals(neb_env%root_section, "MOTION%GEO_OPT")
132 4 : CALL section_vals_get(wrk_section, explicit=explicit)
133 4 : IF (.NOT. explicit) &
134 : CALL cp_abort(__LOCATION__, &
135 : "A minimum energy BAND (colvars projected) calculation is requested"// &
136 8 : " but NONE GEO_OPT section was defined in the input.")
137 : END SELECT
138 : ELSE
139 30 : IF (neb_env%use_colvar) &
140 : CALL cp_abort(__LOCATION__, &
141 : "A band calculation was requested with a full potential energy. USE_COLVAR cannot"// &
142 0 : " be set for this kind of calculation!")
143 : END IF
144 : ! String Method
145 34 : CALL section_vals_val_get(neb_section, "STRING_METHOD%SMOOTHING", r_val=neb_env%smoothing)
146 34 : CALL section_vals_val_get(neb_section, "STRING_METHOD%SPLINE_ORDER", i_val=neb_env%spline_order)
147 34 : neb_env%reparametrize_frames = .FALSE.
148 34 : IF (neb_env%id_type == do_sm) THEN
149 2 : neb_env%reparametrize_frames = .TRUE.
150 : END IF
151 34 : END SUBROUTINE read_neb_section
152 :
153 : ! **************************************************************************************************
154 : !> \brief dump print info of a NEB run
155 : !> \param neb_env ...
156 : !> \param coords ...
157 : !> \param vels ...
158 : !> \param forces ...
159 : !> \param particle_set ...
160 : !> \param logger ...
161 : !> \param istep ...
162 : !> \param energies ...
163 : !> \param distances ...
164 : !> \param output_unit ...
165 : !> \author Teodoro Laino 09.2006
166 : ! **************************************************************************************************
167 578 : SUBROUTINE dump_neb_info(neb_env, coords, vels, forces, particle_set, logger, &
168 578 : istep, energies, distances, output_unit)
169 : TYPE(neb_type), POINTER :: neb_env
170 : TYPE(neb_var_type), POINTER :: coords
171 : TYPE(neb_var_type), OPTIONAL, POINTER :: vels, forces
172 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
173 : TYPE(cp_logger_type), POINTER :: logger
174 : INTEGER, INTENT(IN) :: istep
175 : REAL(KIND=dp), DIMENSION(:), INTENT(IN) :: energies, distances
176 : INTEGER, INTENT(IN) :: output_unit
177 :
178 : CHARACTER(len=*), PARAMETER :: routineN = 'dump_neb_info'
179 :
180 : CHARACTER(LEN=20) :: mytype
181 : CHARACTER(LEN=default_string_length) :: line, title, unit_str
182 : INTEGER :: crd, ener, frc, handle, i, irep, ndig, &
183 : ndigl, ttst, vel
184 : LOGICAL :: explicit, lval, print_kind
185 : REAL(KIND=dp) :: f_ann, tmp_r1, unit_conv
186 578 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: ekin, temperatures
187 : TYPE(cell_type), POINTER :: cell
188 : TYPE(enumeration_type), POINTER :: enum
189 : TYPE(keyword_type), POINTER :: keyword
190 : TYPE(section_type), POINTER :: section
191 : TYPE(section_vals_type), POINTER :: tc_section, vc_section
192 :
193 578 : CALL timeset(routineN, handle)
194 578 : ndig = CEILING(LOG10(REAL(neb_env%number_of_replica + 1, KIND=dp)))
195 578 : CALL force_env_get(neb_env%force_env, cell=cell)
196 4152 : DO irep = 1, neb_env%number_of_replica
197 3574 : ndigl = CEILING(LOG10(REAL(irep + 1, KIND=dp)))
198 3574 : WRITE (line, '(A,'//cp_to_string(ndig)//'("0"),T'//cp_to_string(11 + ndig + 1 - ndigl)//',I0)') "Replica_nr_", irep
199 : crd = cp_print_key_unit_nr(logger, neb_env%motion_print_section, "TRAJECTORY", &
200 3574 : extension=".xyz", file_form="FORMATTED", middle_name="pos-"//TRIM(line))
201 3574 : IF (PRESENT(vels)) THEN
202 : vel = cp_print_key_unit_nr(logger, neb_env%motion_print_section, "VELOCITIES", &
203 3574 : extension=".xyz", file_form="FORMATTED", middle_name="vel-"//TRIM(line))
204 : END IF
205 3574 : IF (PRESENT(forces)) THEN
206 : frc = cp_print_key_unit_nr(logger, neb_env%motion_print_section, "FORCES", &
207 3574 : extension=".xyz", file_form="FORMATTED", middle_name="force-"//TRIM(line))
208 : END IF
209 : ! Dump Trajectory
210 3574 : IF (crd > 0) THEN
211 : ! Gather units of measure for output
212 : CALL section_vals_val_get(neb_env%motion_print_section, "TRAJECTORY%UNIT", &
213 1565 : c_val=unit_str)
214 : CALL section_vals_val_get(neb_env%motion_print_section, "TRAJECTORY%PRINT_ATOM_KIND", &
215 1565 : l_val=print_kind)
216 1565 : unit_conv = cp_unit_from_cp2k(1.0_dp, TRIM(unit_str))
217 : ! This information can be digested by Molden
218 1565 : WRITE (UNIT=title, FMT="(A,I8,A,F20.10)") " i =", istep, ", E =", energies(irep)
219 : CALL write_particle_coordinates(particle_set, crd, dump_xmol, "POS", title, &
220 : cell=cell, array=coords%xyz(:, irep), unit_conv=unit_conv, &
221 1565 : print_kind=print_kind)
222 1565 : CALL m_flush(crd)
223 : END IF
224 : ! Dump Velocities
225 3574 : IF (vel > 0 .AND. PRESENT(vels)) THEN
226 : ! Gather units of measure for output
227 : CALL section_vals_val_get(neb_env%motion_print_section, "VELOCITIES%UNIT", &
228 0 : c_val=unit_str)
229 : CALL section_vals_val_get(neb_env%motion_print_section, "VELOCITIES%PRINT_ATOM_KIND", &
230 0 : l_val=print_kind)
231 0 : unit_conv = cp_unit_from_cp2k(1.0_dp, TRIM(unit_str))
232 0 : WRITE (UNIT=title, FMT="(A,I8,A,F20.10)") " i =", istep, ", E =", energies(irep)
233 : CALL write_particle_coordinates(particle_set, vel, dump_xmol, "VEL", title, &
234 : cell=cell, array=vels%xyz(:, irep), unit_conv=unit_conv, &
235 0 : print_kind=print_kind)
236 0 : CALL m_flush(vel)
237 : END IF
238 : ! Dump Forces
239 3574 : IF (frc > 0 .AND. PRESENT(forces)) THEN
240 : ! Gather units of measure for output
241 : CALL section_vals_val_get(neb_env%motion_print_section, "FORCES%UNIT", &
242 0 : c_val=unit_str)
243 : CALL section_vals_val_get(neb_env%motion_print_section, "FORCES%PRINT_ATOM_KIND", &
244 0 : l_val=print_kind)
245 0 : unit_conv = cp_unit_from_cp2k(1.0_dp, TRIM(unit_str))
246 0 : WRITE (UNIT=title, FMT="(A,I8,A,F20.10)") " i =", istep, ", E =", energies(irep)
247 : CALL write_particle_coordinates(particle_set, frc, dump_xmol, "FRC", title, &
248 : cell=cell, array=forces%xyz(:, irep), unit_conv=unit_conv, &
249 0 : print_kind=print_kind)
250 0 : CALL m_flush(frc)
251 : END IF
252 : CALL cp_print_key_finished_output(crd, logger, neb_env%motion_print_section, &
253 3574 : "TRAJECTORY")
254 3574 : IF (PRESENT(vels)) THEN
255 : CALL cp_print_key_finished_output(vel, logger, neb_env%motion_print_section, &
256 3574 : "VELOCITIES")
257 : END IF
258 4152 : IF (PRESENT(forces)) THEN
259 : CALL cp_print_key_finished_output(frc, logger, neb_env%motion_print_section, &
260 3574 : "FORCES")
261 : END IF
262 : END DO
263 : ! NEB summary info on screen
264 578 : IF (output_unit > 0) THEN
265 289 : tc_section => section_vals_get_subs_vals(neb_env%neb_section, "OPTIMIZE_BAND%MD%TEMP_CONTROL")
266 289 : vc_section => section_vals_get_subs_vals(neb_env%neb_section, "OPTIMIZE_BAND%MD%VEL_CONTROL")
267 867 : ALLOCATE (temperatures(neb_env%number_of_replica))
268 578 : ALLOCATE (ekin(neb_env%number_of_replica))
269 289 : CALL get_temperatures(vels, particle_set, temperatures, ekin=ekin)
270 289 : WRITE (output_unit, '(/)', ADVANCE="NO")
271 289 : WRITE (output_unit, FMT='(A,A)') ' **************************************', &
272 578 : '*****************************************'
273 289 : NULLIFY (section, keyword, enum)
274 289 : CALL create_band_section(section)
275 289 : keyword => section_get_keyword(section, "BAND_TYPE")
276 289 : CALL keyword_get(keyword, enum=enum)
277 289 : mytype = TRIM(enum_i2c(enum, neb_env%id_type))
278 : WRITE (output_unit, FMT='(A,T61,A)') &
279 289 : ' BAND TYPE =', ADJUSTR(mytype)
280 289 : CALL section_release(section)
281 : WRITE (output_unit, FMT='(A,T61,A)') &
282 289 : ' BAND TYPE OPTIMIZATION =', ADJUSTR(neb_env%opt_type_label(1:20))
283 : WRITE (output_unit, '( A,T71,I10 )') &
284 289 : ' STEP NUMBER =', istep
285 289 : IF (neb_env%rotate_frames) WRITE (output_unit, '( A,T71,L10 )') &
286 80 : ' RMSD DISTANCE DEFINITION =', neb_env%rotate_frames
287 : ! velocity control parameters output
288 289 : CALL section_vals_get(vc_section, explicit=explicit)
289 289 : IF (explicit) THEN
290 88 : CALL section_vals_val_get(vc_section, "PROJ_VELOCITY_VERLET", l_val=lval)
291 88 : IF (lval) WRITE (output_unit, '( A,T71,L10 )') &
292 77 : ' PROJECTED VELOCITY VERLET =', lval
293 88 : CALL section_vals_val_get(vc_section, "SD_LIKE", l_val=lval)
294 88 : IF (lval) WRITE (output_unit, '( A,T71,L10)') &
295 0 : ' STEEPEST DESCENT LIKE =', lval
296 88 : CALL section_vals_val_get(vc_section, "ANNEALING", r_val=f_ann)
297 88 : IF (f_ann /= 1.0_dp) THEN
298 : WRITE (output_unit, '( A,T71,F10.5)') &
299 88 : ' ANNEALING FACTOR = ', f_ann
300 : END IF
301 : END IF
302 : ! temperature control parameters output
303 289 : CALL section_vals_get(tc_section, explicit=explicit)
304 289 : IF (explicit) THEN
305 32 : CALL section_vals_val_get(tc_section, "TEMP_TOL_STEPS", i_val=ttst)
306 32 : IF (istep <= ttst) THEN
307 22 : CALL section_vals_val_get(tc_section, "TEMPERATURE", r_val=f_ann)
308 22 : tmp_r1 = cp_unit_from_cp2k(f_ann, "K")
309 : WRITE (output_unit, '( A,T71,F10.5)') &
310 22 : ' TEMPERATURE TARGET =', tmp_r1
311 : END IF
312 : END IF
313 : WRITE (output_unit, '( A,T71,I10 )') &
314 289 : ' NUMBER OF NEB REPLICA =', neb_env%number_of_replica
315 : WRITE (output_unit, '( A,T17,4F16.6)') &
316 289 : ' DISTANCES REP =', distances(1:MIN(4, SIZE(distances)))
317 289 : IF (SIZE(distances) > 4) THEN
318 74 : WRITE (output_unit, '( T17,4F16.6)') distances(5:SIZE(distances))
319 : END IF
320 : WRITE (output_unit, '( A,T17,4F16.6)') &
321 289 : ' ENERGIES [au] =', energies(1:MIN(4, SIZE(energies)))
322 289 : IF (SIZE(energies) > 4) THEN
323 198 : WRITE (output_unit, '( T17,4F16.6)') energies(5:SIZE(energies))
324 : END IF
325 289 : IF (neb_env%opt_type == band_md_opt) THEN
326 : WRITE (output_unit, '( A,T33,4(1X,F11.5))') &
327 88 : ' REPLICA TEMPERATURES (K) =', temperatures(1:MIN(4, SIZE(temperatures)))
328 187 : DO i = 5, SIZE(temperatures), 4
329 : WRITE (output_unit, '( T33,4(1X,F11.5))') &
330 187 : temperatures(i:MIN(i + 3, SIZE(temperatures)))
331 : END DO
332 : END IF
333 : WRITE (output_unit, '( A,T56,F25.14)') &
334 289 : ' BAND TOTAL ENERGY [au] =', SUM(energies(:) + ekin(:)) + &
335 2365 : neb_env%spring_energy
336 289 : WRITE (output_unit, FMT='(A,A)') ' **************************************', &
337 578 : '*****************************************'
338 289 : DEALLOCATE (ekin)
339 867 : DEALLOCATE (temperatures)
340 : END IF
341 : ! Ener file
342 : ener = cp_print_key_unit_nr(logger, neb_env%neb_section, "ENERGY", &
343 578 : extension=".ener", file_form="FORMATTED")
344 578 : IF (ener > 0) THEN
345 289 : WRITE (line, '(I0)') 2*neb_env%number_of_replica - 1
346 289 : WRITE (ener, '(I10,'//TRIM(line)//'(1X,F20.9))') istep, &
347 578 : energies, distances
348 : END IF
349 : CALL cp_print_key_finished_output(ener, logger, neb_env%neb_section, &
350 578 : "ENERGY")
351 :
352 : ! Dump Restarts
353 578 : CALL cp_add_default_logger(logger)
354 : CALL write_restart(force_env=neb_env%force_env, &
355 : root_section=neb_env%root_section, &
356 : coords=coords, &
357 578 : vels=vels)
358 578 : CALL cp_rm_default_logger()
359 :
360 578 : CALL timestop(handle)
361 :
362 578 : END SUBROUTINE dump_neb_info
363 :
364 : ! **************************************************************************************************
365 : !> \brief dump coordinates of a replica NEB
366 : !> \param particle_set ...
367 : !> \param coords ...
368 : !> \param i_rep ...
369 : !> \param ienum ...
370 : !> \param iw ...
371 : !> \param use_colvar ...
372 : !> \author Teodoro Laino 09.2006
373 : ! **************************************************************************************************
374 212 : SUBROUTINE dump_replica_coordinates(particle_set, coords, i_rep, ienum, iw, use_colvar)
375 :
376 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
377 : TYPE(neb_var_type), POINTER :: coords
378 : INTEGER, INTENT(IN) :: i_rep, ienum, iw
379 : LOGICAL, INTENT(IN) :: use_colvar
380 :
381 : INTEGER :: iatom, j
382 : REAL(KIND=dp), DIMENSION(3) :: r
383 :
384 212 : IF (iw > 0) THEN
385 18 : WRITE (iw, '(/,T2,"NEB|",75("*"))')
386 : WRITE (iw, '(T2,"NEB|",1X,A,I0,A)') &
387 18 : "Geometry for Replica Nr. ", ienum, " in Angstrom"
388 948 : DO iatom = 1, SIZE(particle_set)
389 930 : r(1:3) = get_particle_pos_or_vel(iatom, particle_set, coords%xyz(:, i_rep))
390 : WRITE (iw, '(T2,"NEB|",1X,A10,5X,3F15.9)') &
391 4668 : TRIM(particle_set(iatom)%atomic_kind%name), r(1:3)*angstrom
392 : END DO
393 18 : IF (use_colvar) THEN
394 10 : WRITE (iw, '(/,T2,"NEB|",1X,A10)') "COLLECTIVE VARIABLES:"
395 : WRITE (iw, '(T2,"NEB|",16X,3F15.9)') &
396 20 : (coords%int(j, i_rep), j=1, SIZE(coords%int(:, :), 1))
397 : END IF
398 18 : WRITE (iw, '(T2,"NEB|",75("*"))')
399 18 : CALL m_flush(iw)
400 : END IF
401 :
402 212 : END SUBROUTINE dump_replica_coordinates
403 :
404 : ! **************************************************************************************************
405 : !> \brief Handles the correct file names during a band calculation
406 : !> \param rep_env ...
407 : !> \param irep ...
408 : !> \param n_rep ...
409 : !> \param istep ...
410 : !> \author Teodoro Laino 06.2009
411 : ! **************************************************************************************************
412 8376 : SUBROUTINE handle_band_file_names(rep_env, irep, n_rep, istep)
413 : TYPE(replica_env_type), POINTER :: rep_env
414 : INTEGER, INTENT(IN) :: irep, n_rep, istep
415 :
416 : CHARACTER(len=*), PARAMETER :: routineN = 'handle_band_file_names'
417 :
418 : CHARACTER(LEN=default_path_length) :: output_file_path, replica_proj_name
419 : INTEGER :: handle, handle2, i, ierr, j, lp, unit_nr
420 : TYPE(cp_logger_type), POINTER :: logger, sub_logger
421 : TYPE(f_env_type), POINTER :: f_env
422 : TYPE(section_vals_type), POINTER :: root_section
423 :
424 2792 : CALL timeset(routineN, handle)
425 : CALL f_env_add_defaults(f_env_id=rep_env%f_env_id, f_env=f_env, &
426 2792 : handle=handle2)
427 2792 : logger => cp_get_default_logger()
428 2792 : CALL force_env_get(f_env%force_env, root_section=root_section)
429 2792 : j = irep + (rep_env%local_rep_indices(1) - 1)
430 : ! Get replica_project_name
431 2792 : replica_proj_name = get_replica_project_name(rep_env, n_rep, j)
432 2792 : lp = LEN_TRIM(replica_proj_name)
433 : CALL section_vals_val_set(root_section, "GLOBAL%PROJECT_NAME", &
434 2792 : c_val=TRIM(replica_proj_name))
435 2792 : logger%iter_info%project_name = replica_proj_name
436 :
437 : ! We change the file on which is pointing the global logger and error
438 2792 : output_file_path = replica_proj_name(1:lp)//".out"
439 : CALL section_vals_val_set(root_section, "GLOBAL%OUTPUT_FILE_NAME", &
440 2792 : c_val=TRIM(output_file_path))
441 2792 : IF (logger%default_global_unit_nr > 0) THEN
442 2777 : CALL close_file(logger%default_global_unit_nr)
443 : CALL open_file(file_name=output_file_path, file_status="UNKNOWN", &
444 : file_action="WRITE", file_position="APPEND", &
445 : unit_number=logger%default_global_unit_nr, &
446 2777 : skip_get_unit_number=.TRUE.)
447 : WRITE (UNIT=logger%default_global_unit_nr, FMT="(/,(T2,A79))") &
448 2777 : "*******************************************************************************", &
449 2777 : "** BAND EVALUATION OF ENERGIES AND FORCES **", &
450 5554 : "*******************************************************************************"
451 2777 : WRITE (UNIT=logger%default_global_unit_nr, FMT="(T2,A,T79,A)") "**", "**"
452 2777 : WRITE (UNIT=logger%default_global_unit_nr, FMT="(T2,A,T79,A)") "**", "**"
453 : WRITE (UNIT=logger%default_global_unit_nr, FMT="(T2,A,I5,T41,A,I5,T79,A)") &
454 2777 : "** Replica Env Nr. :", rep_env%local_rep_indices(1) - 1, "Replica Band Nr. :", j, "**"
455 : WRITE (UNIT=logger%default_global_unit_nr, FMT="(T2,A,I5,T79,A)") &
456 2777 : "** Band Step Nr. :", istep, "**"
457 : WRITE (UNIT=logger%default_global_unit_nr, FMT="(T2,A79)") &
458 2777 : "*******************************************************************************"
459 : END IF
460 :
461 : ! Handle specific case for mixed_env
462 2822 : SELECT CASE (f_env%force_env%in_use)
463 : CASE (use_mixed_force)
464 2852 : DO i = 1, f_env%force_env%mixed_env%ngroups
465 60 : IF (MODULO(i - 1, f_env%force_env%mixed_env%ngroups) == &
466 30 : f_env%force_env%mixed_env%group_distribution(f_env%force_env%mixed_env%para_env%mepos)) THEN
467 30 : sub_logger => f_env%force_env%mixed_env%sub_logger(i)%p
468 30 : sub_logger%iter_info%project_name = replica_proj_name(1:lp)//"-r-"//TRIM(ADJUSTL(cp_to_string(i)))
469 :
470 30 : unit_nr = sub_logger%default_global_unit_nr
471 30 : IF (unit_nr > 0) THEN
472 30 : CALL close_file(unit_nr)
473 :
474 30 : output_file_path = replica_proj_name(1:lp)//"-r-"//TRIM(ADJUSTL(cp_to_string(i)))//".out"
475 : CALL open_file(file_name=output_file_path, file_status="UNKNOWN", &
476 : file_action="WRITE", file_position="APPEND", &
477 30 : unit_number=unit_nr, skip_get_unit_number=.TRUE.)
478 : END IF
479 : END IF
480 : END DO
481 : END SELECT
482 :
483 2792 : CALL f_env_rm_defaults(f_env=f_env, ierr=ierr, handle=handle2)
484 2792 : CPASSERT(ierr == 0)
485 2792 : CALL timestop(handle)
486 :
487 2792 : END SUBROUTINE handle_band_file_names
488 :
489 : ! **************************************************************************************************
490 : !> \brief Constructs project names for BAND replicas
491 : !> \param rep_env ...
492 : !> \param n_rep ...
493 : !> \param j ...
494 : !> \return ...
495 : !> \author Teodoro Laino 06.2009
496 : ! **************************************************************************************************
497 2916 : FUNCTION get_replica_project_name(rep_env, n_rep, j) RESULT(replica_proj_name)
498 : TYPE(replica_env_type), POINTER :: rep_env
499 : INTEGER, INTENT(IN) :: n_rep, j
500 : CHARACTER(LEN=default_path_length) :: replica_proj_name
501 :
502 : CHARACTER(LEN=default_string_length) :: padding
503 : INTEGER :: i, lp, ndigits
504 :
505 : ! Setup new replica project name and output file
506 :
507 2916 : replica_proj_name = rep_env%original_project_name
508 : ! Find padding
509 : ndigits = CEILING(LOG10(REAL(n_rep + 1, KIND=dp))) - &
510 2916 : CEILING(LOG10(REAL(j + 1, KIND=dp)))
511 2916 : padding = ""
512 3618 : DO i = 1, ndigits
513 3618 : padding(i:i) = "0"
514 : END DO
515 2916 : lp = LEN_TRIM(replica_proj_name)
516 : replica_proj_name(lp + 1:LEN(replica_proj_name)) = "-BAND"// &
517 2916 : TRIM(padding)//ADJUSTL(cp_to_string(j))
518 2916 : END FUNCTION get_replica_project_name
519 :
520 : ! **************************************************************************************************
521 : !> \brief Print some mapping infos in the replica_env setup output files
522 : !> i.e. prints in which files one can find information for each band
523 : !> replica
524 : !> \param rep_env ...
525 : !> \param neb_env ...
526 : !> \author Teodoro Laino 06.2009
527 : ! **************************************************************************************************
528 68 : SUBROUTINE neb_rep_env_map_info(rep_env, neb_env)
529 : TYPE(replica_env_type), POINTER :: rep_env
530 : TYPE(neb_type), POINTER :: neb_env
531 :
532 : CHARACTER(LEN=default_path_length) :: replica_proj_name
533 : INTEGER :: handle2, ierr, irep, n_rep, n_rep_neb, &
534 : output_unit
535 : TYPE(cp_logger_type), POINTER :: logger
536 : TYPE(f_env_type), POINTER :: f_env
537 :
538 34 : n_rep_neb = neb_env%number_of_replica
539 34 : n_rep = rep_env%nrep
540 : CALL f_env_add_defaults(f_env_id=rep_env%f_env_id, f_env=f_env, &
541 34 : handle=handle2)
542 34 : logger => cp_get_default_logger()
543 34 : output_unit = logger%default_global_unit_nr
544 34 : IF (output_unit > 0) THEN
545 : WRITE (UNIT=output_unit, FMT='(/,(T2,A79))') &
546 33 : "*******************************************************************************", &
547 33 : "** MAPPING OF BAND REPLICA TO REPLICA ENV **", &
548 66 : "*******************************************************************************"
549 : WRITE (UNIT=output_unit, FMT='(T2,A,I6,T32,A,T79,A)') &
550 33 : "** Replica Env Nr.: ", rep_env%local_rep_indices(1) - 1, &
551 66 : "working on the following BAND replicas", "**"
552 : WRITE (UNIT=output_unit, FMT='(T2,A79)') &
553 33 : "** **"
554 : END IF
555 158 : DO irep = 1, n_rep_neb, n_rep
556 124 : replica_proj_name = get_replica_project_name(rep_env, n_rep_neb, irep + rep_env%local_rep_indices(1) - 1)
557 158 : IF (output_unit > 0) THEN
558 : WRITE (UNIT=output_unit, FMT='(T2,A,I6,T32,A,T79,A)') &
559 119 : "** Band Replica Nr.: ", irep + rep_env%local_rep_indices(1) - 1, &
560 238 : "Output available on file: "//TRIM(replica_proj_name)//".out", "**"
561 : END IF
562 : END DO
563 34 : IF (output_unit > 0) THEN
564 : WRITE (UNIT=output_unit, FMT='(T2,A79)') &
565 33 : "** **", &
566 66 : "*******************************************************************************"
567 33 : WRITE (UNIT=output_unit, FMT='(/)')
568 : END IF
569 : ! update runtime info before printing the footer
570 34 : CALL get_runtime_info()
571 : ! print footer
572 34 : CALL cp2k_footer(output_unit)
573 34 : CALL f_env_rm_defaults(f_env=f_env, ierr=ierr, handle=handle2)
574 34 : CPASSERT(ierr == 0)
575 34 : END SUBROUTINE neb_rep_env_map_info
576 :
577 : END MODULE neb_io
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