Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \brief 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_generate_filename,&
32 : cp_print_key_unit_nr
33 : USE cp_units, ONLY: cp_unit_from_cp2k
34 : USE f77_interface, ONLY: f_env_add_defaults,&
35 : f_env_rm_defaults,&
36 : f_env_type
37 : USE force_env_types, ONLY: force_env_get,&
38 : use_mixed_force
39 : USE header, ONLY: cp2k_footer
40 : USE input_constants, ONLY: band_md_opt,&
41 : do_sm,&
42 : dump_extxyz,&
43 : dump_xmol,&
44 : pot_neb_fe,&
45 : pot_neb_full,&
46 : pot_neb_me
47 : USE input_cp2k_neb, ONLY: create_band_section
48 : USE input_cp2k_restarts, ONLY: write_restart
49 : USE input_enumeration_types, ONLY: enum_i2c,&
50 : enumeration_type
51 : USE input_keyword_types, ONLY: keyword_get,&
52 : keyword_type
53 : USE input_section_types, ONLY: section_get_keyword,&
54 : section_release,&
55 : section_type,&
56 : section_vals_get,&
57 : section_vals_get_subs_vals,&
58 : section_vals_type,&
59 : section_vals_val_get,&
60 : section_vals_val_set
61 : USE kinds, ONLY: default_path_length,&
62 : default_string_length,&
63 : dp
64 : USE machine, ONLY: m_flush
65 : USE neb_md_utils, ONLY: get_temperatures
66 : USE neb_types, ONLY: neb_type,&
67 : neb_var_type
68 : USE particle_methods, ONLY: write_particle_coordinates
69 : USE particle_types, ONLY: get_particle_pos_or_vel,&
70 : particle_type
71 : USE physcon, ONLY: angstrom
72 : USE replica_types, ONLY: replica_env_type
73 : #include "../base/base_uses.f90"
74 :
75 : IMPLICIT NONE
76 : PRIVATE
77 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'neb_io'
78 :
79 : PUBLIC :: read_neb_section, &
80 : dump_neb_final, &
81 : dump_neb_info, &
82 : dump_replica_coordinates, &
83 : handle_band_file_names, &
84 : neb_rep_env_map_info
85 :
86 : CONTAINS
87 :
88 : ! **************************************************************************************************
89 : !> \brief Read data from the NEB input section
90 : !> \param neb_env ...
91 : !> \param neb_section ...
92 : !> \author Teodoro Laino 09.2006
93 : ! **************************************************************************************************
94 34 : SUBROUTINE read_neb_section(neb_env, neb_section)
95 : TYPE(neb_type), POINTER :: neb_env
96 : TYPE(section_vals_type), POINTER :: neb_section
97 :
98 : LOGICAL :: explicit
99 : TYPE(section_vals_type), POINTER :: wrk_section
100 :
101 34 : CPASSERT(ASSOCIATED(neb_env))
102 34 : neb_env%istep = 0
103 34 : CALL section_vals_val_get(neb_section, "BAND_TYPE", i_val=neb_env%id_type)
104 34 : CALL section_vals_val_get(neb_section, "NUMBER_OF_REPLICA", i_val=neb_env%number_of_replica)
105 34 : CALL section_vals_val_get(neb_section, "K_SPRING", r_val=neb_env%K)
106 34 : CALL section_vals_val_get(neb_section, "ROTATE_FRAMES", l_val=neb_env%rotate_frames)
107 34 : CALL section_vals_val_get(neb_section, "ALIGN_FRAMES", l_val=neb_env%align_frames)
108 34 : CALL section_vals_val_get(neb_section, "OPTIMIZE_BAND%OPTIMIZE_END_POINTS", l_val=neb_env%optimize_end_points)
109 : ! Climb Image NEB
110 34 : CALL section_vals_val_get(neb_section, "CI_NEB%NSTEPS_IT", i_val=neb_env%nsteps_it)
111 : ! Band Optimization Type
112 34 : CALL section_vals_val_get(neb_section, "OPTIMIZE_BAND%OPT_TYPE", i_val=neb_env%opt_type)
113 : ! Use colvars
114 34 : CALL section_vals_val_get(neb_section, "USE_COLVARS", l_val=neb_env%use_colvar)
115 34 : CALL section_vals_val_get(neb_section, "POT_TYPE", i_val=neb_env%pot_type)
116 : ! Before continuing let's do some consistency check between keywords
117 34 : IF (neb_env%pot_type /= pot_neb_full) THEN
118 : ! Requires the use of colvars
119 4 : IF (.NOT. neb_env%use_colvar) &
120 : CALL cp_abort(__LOCATION__, &
121 : "A potential energy function based on free energy or minimum energy"// &
122 : " was requested without enabling the usage of COLVARS. Both methods"// &
123 0 : " are based on COLVARS definition.")
124 : ! Moreover let's check if the proper sections have been defined..
125 4 : SELECT CASE (neb_env%pot_type)
126 : CASE (pot_neb_fe)
127 0 : wrk_section => section_vals_get_subs_vals(neb_env%root_section, "MOTION%MD")
128 0 : CALL section_vals_get(wrk_section, explicit=explicit)
129 0 : IF (.NOT. explicit) &
130 : CALL cp_abort(__LOCATION__, &
131 : "A free energy BAND (colvars projected) calculation is requested"// &
132 0 : " but NONE MD section was defined in the input.")
133 : CASE (pot_neb_me)
134 4 : wrk_section => section_vals_get_subs_vals(neb_env%root_section, "MOTION%GEO_OPT")
135 4 : CALL section_vals_get(wrk_section, explicit=explicit)
136 4 : IF (.NOT. explicit) &
137 : CALL cp_abort(__LOCATION__, &
138 : "A minimum energy BAND (colvars projected) calculation is requested"// &
139 8 : " but NONE GEO_OPT section was defined in the input.")
140 : END SELECT
141 : ELSE
142 30 : IF (neb_env%use_colvar) &
143 : CALL cp_abort(__LOCATION__, &
144 : "A band calculation was requested with a full potential energy. USE_COLVAR cannot"// &
145 0 : " be set for this kind of calculation!")
146 : END IF
147 : ! String Method
148 34 : CALL section_vals_val_get(neb_section, "STRING_METHOD%SMOOTHING", r_val=neb_env%smoothing)
149 34 : CALL section_vals_val_get(neb_section, "STRING_METHOD%SPLINE_ORDER", i_val=neb_env%spline_order)
150 34 : neb_env%reparametrize_frames = .FALSE.
151 34 : IF (neb_env%id_type == do_sm) THEN
152 2 : neb_env%reparametrize_frames = .TRUE.
153 : END IF
154 34 : END SUBROUTINE read_neb_section
155 :
156 : ! **************************************************************************************************
157 : !> \brief dump final structures after a NEB run
158 : !> \param neb_env ...
159 : !> \param energies ...
160 : !> \param coords ...
161 : !> \param particle_set ...
162 : !> \param logger ...
163 : !> \param output_unit ...
164 : !> \param converged ...
165 : !> \par
166 : !> History
167 : !> 06.2026 - Created
168 : !> \author HE Zilong
169 : !> \version 1.0
170 : ! **************************************************************************************************
171 34 : SUBROUTINE dump_neb_final(neb_env, energies, coords, particle_set, logger, output_unit, converged)
172 : TYPE(neb_type), POINTER :: neb_env
173 : REAL(KIND=dp), DIMENSION(:), INTENT(IN) :: energies
174 : TYPE(neb_var_type), POINTER :: coords
175 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
176 : TYPE(cp_logger_type), POINTER :: logger
177 : INTEGER, INTENT(IN) :: output_unit
178 : LOGICAL :: converged
179 :
180 : CHARACTER(len=*), PARAMETER :: routineN = 'dump_neb_final'
181 :
182 : CHARACTER(LEN=1024) :: cell_str, ener_str, lm_str, record, &
183 : replica_str, title
184 : CHARACTER(LEN=4) :: l_ener
185 : CHARACTER(LEN=5) :: pbc_str
186 : INTEGER :: irep, iw
187 : LOGICAL :: print_kind
188 : REAL(KIND=dp) :: unit_conv
189 : TYPE(cell_type), POINTER :: cell
190 : TYPE(section_vals_type), POINTER :: final_band_section
191 :
192 34 : NULLIFY (final_band_section)
193 34 : final_band_section => section_vals_get_subs_vals(neb_env%neb_section, "FINAL_BAND")
194 34 : CALL force_env_get(neb_env%force_env, cell=cell) ! For now NEB has constant cell
195 34 : pbc_str = "F F F"
196 34 : IF (cell%perd(1) == 1) pbc_str(1:1) = "T"
197 34 : IF (cell%perd(2) == 1) pbc_str(3:3) = "T"
198 34 : IF (cell%perd(3) == 1) pbc_str(5:5) = "T"
199 : WRITE (UNIT=cell_str, FMT="(9(1X,F19.10))") &
200 340 : cell%hmat(:, 1)*angstrom, cell%hmat(:, 2)*angstrom, cell%hmat(:, 3)*angstrom
201 34 : unit_conv = cp_unit_from_cp2k(1.0_dp, "angstrom")
202 :
203 : ! Print a message to log
204 : record = cp_print_key_generate_filename(logger, final_band_section, &
205 : extension=".xyz", &
206 34 : my_local=.FALSE.)
207 34 : IF (output_unit > 0) THEN
208 17 : IF (converged) THEN
209 : WRITE (UNIT=output_unit, FMT="(/,T2,A)") &
210 2 : routineN//": Band task converged, writing XYZ trajectory gladly:"
211 : ELSE
212 : WRITE (UNIT=output_unit, FMT="(/,T2,A)") &
213 15 : routineN//": Band task not yet converged, writing XYZ trajectory anyway:"
214 : END IF
215 17 : WRITE (UNIT=output_unit, FMT="(T3,A)") TRIM(record)
216 : END IF
217 :
218 : ! Write actual trajectory file
219 : iw = cp_print_key_unit_nr(logger, neb_env%neb_section, "FINAL_BAND", &
220 34 : extension=".xyz", file_form="FORMATTED", file_status="REPLACE")
221 : CALL section_vals_val_get(neb_env%neb_section, "FINAL_BAND%PRINT_ATOM_KIND", &
222 34 : l_val=print_kind)
223 246 : DO irep = 1, neb_env%number_of_replica
224 212 : l_ener = "(**)"
225 212 : IF (irep > 1) THEN
226 178 : IF (energies(irep) - energies(irep - 1) > 0) THEN
227 106 : l_ener(2:2) = "+"
228 : ELSE
229 72 : l_ener(2:2) = "-"
230 : END IF
231 : END IF
232 212 : IF (irep < neb_env%number_of_replica) THEN
233 178 : IF (energies(irep + 1) - energies(irep) < 0) THEN
234 72 : l_ener(3:3) = "+"
235 : ELSE
236 106 : l_ener(3:3) = "-"
237 : END IF
238 : END IF
239 46 : SELECT CASE (l_ener)
240 : CASE ("(++)") ! local maximum
241 46 : WRITE (lm_str, '(A)') "Ener_loc_max=T Ener_loc_min=F"
242 : CASE ("(--)") ! local minimum
243 34 : WRITE (lm_str, '(A)') "Ener_loc_max=F Ener_loc_min=T"
244 : CASE DEFAULT
245 212 : WRITE (lm_str, '(A)') "Ener_loc_max=F Ener_loc_min=F"
246 : END SELECT
247 212 : WRITE (UNIT=replica_str, FMT="(I8)") irep
248 212 : WRITE (UNIT=ener_str, FMT="(F20.10)") energies(irep)
249 : WRITE (UNIT=title, FMT="(A)") &
250 : 'Lattice="'//TRIM(ADJUSTL(cell_str))//'" '// &
251 : 'Properties=species:S:1:pos:R:3 '// &
252 : 'pbc="'//pbc_str//'" '// &
253 : 'Replica='//TRIM(ADJUSTL(replica_str))//' '// &
254 : 'Energy='//TRIM(ADJUSTL(ener_str))//' '// &
255 212 : TRIM(ADJUSTL(lm_str))
256 246 : IF (iw > 0) THEN
257 : ! The iw condition does not hold for certain ranks/processes
258 : ! that write to <proj>-BAND<n>.out where n > neb_env%number_of_replica
259 : CALL write_particle_coordinates(particle_set, iw, dump_extxyz, "POS", title, &
260 : cell=cell, array=coords%xyz(:, irep), unit_conv=unit_conv, &
261 106 : print_kind=print_kind)
262 106 : CALL m_flush(iw)
263 : END IF
264 : END DO
265 :
266 34 : IF (output_unit > 0) &
267 : WRITE (UNIT=output_unit, FMT='(/,T2,A)') &
268 17 : routineN//": Done!"
269 :
270 34 : CALL cp_print_key_finished_output(iw, logger, neb_env%neb_section, "FINAL_BAND")
271 :
272 34 : END SUBROUTINE dump_neb_final
273 :
274 : ! **************************************************************************************************
275 : !> \brief dump print info of a NEB run
276 : !> \param neb_env ...
277 : !> \param coords ...
278 : !> \param vels ...
279 : !> \param forces ...
280 : !> \param particle_set ...
281 : !> \param logger ...
282 : !> \param istep ...
283 : !> \param energies ...
284 : !> \param distances ...
285 : !> \param output_unit ...
286 : !> \author Teodoro Laino 09.2006
287 : ! **************************************************************************************************
288 578 : SUBROUTINE dump_neb_info(neb_env, coords, vels, forces, particle_set, logger, &
289 578 : istep, energies, distances, output_unit)
290 : TYPE(neb_type), POINTER :: neb_env
291 : TYPE(neb_var_type), POINTER :: coords
292 : TYPE(neb_var_type), OPTIONAL, POINTER :: vels, forces
293 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
294 : TYPE(cp_logger_type), POINTER :: logger
295 : INTEGER, INTENT(IN) :: istep
296 : REAL(KIND=dp), DIMENSION(:), INTENT(IN) :: energies, distances
297 : INTEGER, INTENT(IN) :: output_unit
298 :
299 : CHARACTER(len=*), PARAMETER :: routineN = 'dump_neb_info'
300 :
301 : CHARACTER(LEN=20) :: mytype
302 : CHARACTER(LEN=4) :: l_ener
303 : CHARACTER(LEN=default_string_length) :: line, title, unit_str
304 : INTEGER :: crd, ener, frc, handle, i, irep, n_max, &
305 : n_min, ndig, ndigl, plt, ttst, vel
306 : LOGICAL :: explicit, lval, plot_rel_energy, &
307 : print_kind
308 : REAL(KIND=dp) :: ener_min, ener_range, f_ann, tmp_r1, &
309 : unit_conv
310 578 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: ekin, temperatures
311 : TYPE(cell_type), POINTER :: cell
312 : TYPE(enumeration_type), POINTER :: enum
313 : TYPE(keyword_type), POINTER :: keyword
314 : TYPE(section_type), POINTER :: section
315 : TYPE(section_vals_type), POINTER :: run_info_section, tc_section, vc_section
316 :
317 578 : CALL timeset(routineN, handle)
318 578 : ndig = CEILING(LOG10(REAL(neb_env%number_of_replica + 1, KIND=dp)))
319 578 : CALL force_env_get(neb_env%force_env, cell=cell)
320 4152 : DO irep = 1, neb_env%number_of_replica
321 3574 : ndigl = CEILING(LOG10(REAL(irep + 1, KIND=dp)))
322 3574 : WRITE (line, '(A,'//cp_to_string(ndig)//'("0"),T'//cp_to_string(11 + ndig + 1 - ndigl)//',I0)') "Replica_nr_", irep
323 : crd = cp_print_key_unit_nr(logger, neb_env%motion_print_section, "TRAJECTORY", &
324 3574 : extension=".xyz", file_form="FORMATTED", middle_name="pos-"//TRIM(line))
325 3574 : IF (PRESENT(vels)) THEN
326 : vel = cp_print_key_unit_nr(logger, neb_env%motion_print_section, "VELOCITIES", &
327 3574 : extension=".xyz", file_form="FORMATTED", middle_name="vel-"//TRIM(line))
328 : END IF
329 3574 : IF (PRESENT(forces)) THEN
330 : frc = cp_print_key_unit_nr(logger, neb_env%motion_print_section, "FORCES", &
331 3574 : extension=".xyz", file_form="FORMATTED", middle_name="force-"//TRIM(line))
332 : END IF
333 : ! Dump Trajectory
334 3574 : IF (crd > 0) THEN
335 : ! Gather units of measure for output
336 : CALL section_vals_val_get(neb_env%motion_print_section, "TRAJECTORY%UNIT", &
337 1565 : c_val=unit_str)
338 : CALL section_vals_val_get(neb_env%motion_print_section, "TRAJECTORY%PRINT_ATOM_KIND", &
339 1565 : l_val=print_kind)
340 1565 : unit_conv = cp_unit_from_cp2k(1.0_dp, TRIM(unit_str))
341 : ! This information can be digested by Molden
342 1565 : WRITE (UNIT=title, FMT="(A,I8,A,F20.10)") " i =", istep, ", E =", energies(irep)
343 : CALL write_particle_coordinates(particle_set, crd, dump_xmol, "POS", title, &
344 : cell=cell, array=coords%xyz(:, irep), unit_conv=unit_conv, &
345 1565 : print_kind=print_kind)
346 1565 : CALL m_flush(crd)
347 : END IF
348 : ! Dump Velocities
349 3574 : IF (vel > 0 .AND. PRESENT(vels)) THEN
350 : ! Gather units of measure for output
351 : CALL section_vals_val_get(neb_env%motion_print_section, "VELOCITIES%UNIT", &
352 0 : c_val=unit_str)
353 : CALL section_vals_val_get(neb_env%motion_print_section, "VELOCITIES%PRINT_ATOM_KIND", &
354 0 : l_val=print_kind)
355 0 : unit_conv = cp_unit_from_cp2k(1.0_dp, TRIM(unit_str))
356 0 : WRITE (UNIT=title, FMT="(A,I8,A,F20.10)") " i =", istep, ", E =", energies(irep)
357 : CALL write_particle_coordinates(particle_set, vel, dump_xmol, "VEL", title, &
358 : cell=cell, array=vels%xyz(:, irep), unit_conv=unit_conv, &
359 0 : print_kind=print_kind)
360 0 : CALL m_flush(vel)
361 : END IF
362 : ! Dump Forces
363 3574 : IF (frc > 0 .AND. PRESENT(forces)) THEN
364 : ! Gather units of measure for output
365 : CALL section_vals_val_get(neb_env%motion_print_section, "FORCES%UNIT", &
366 0 : c_val=unit_str)
367 : CALL section_vals_val_get(neb_env%motion_print_section, "FORCES%PRINT_ATOM_KIND", &
368 0 : l_val=print_kind)
369 0 : unit_conv = cp_unit_from_cp2k(1.0_dp, TRIM(unit_str))
370 0 : WRITE (UNIT=title, FMT="(A,I8,A,F20.10)") " i =", istep, ", E =", energies(irep)
371 : CALL write_particle_coordinates(particle_set, frc, dump_xmol, "FRC", title, &
372 : cell=cell, array=forces%xyz(:, irep), unit_conv=unit_conv, &
373 0 : print_kind=print_kind)
374 0 : CALL m_flush(frc)
375 : END IF
376 : CALL cp_print_key_finished_output(crd, logger, neb_env%motion_print_section, &
377 3574 : "TRAJECTORY")
378 3574 : IF (PRESENT(vels)) THEN
379 : CALL cp_print_key_finished_output(vel, logger, neb_env%motion_print_section, &
380 3574 : "VELOCITIES")
381 : END IF
382 4152 : IF (PRESENT(forces)) THEN
383 : CALL cp_print_key_finished_output(frc, logger, neb_env%motion_print_section, &
384 3574 : "FORCES")
385 : END IF
386 : END DO
387 : ! NEB summary info on screen
388 578 : IF (output_unit > 0) THEN
389 289 : tc_section => section_vals_get_subs_vals(neb_env%neb_section, "OPTIMIZE_BAND%MD%TEMP_CONTROL")
390 289 : vc_section => section_vals_get_subs_vals(neb_env%neb_section, "OPTIMIZE_BAND%MD%VEL_CONTROL")
391 289 : run_info_section => section_vals_get_subs_vals(neb_env%neb_section, "PROGRAM_RUN_INFO")
392 289 : CALL section_vals_val_get(run_info_section, "PLOT_REL_ENERGY", l_val=plot_rel_energy)
393 867 : ALLOCATE (temperatures(neb_env%number_of_replica))
394 578 : ALLOCATE (ekin(neb_env%number_of_replica))
395 289 : CALL get_temperatures(vels, particle_set, temperatures, ekin=ekin)
396 289 : WRITE (output_unit, '(/)', ADVANCE="NO")
397 289 : WRITE (output_unit, FMT='(A,A)') ' **************************************', &
398 578 : '*****************************************'
399 289 : NULLIFY (section, keyword, enum)
400 289 : CALL create_band_section(section)
401 289 : keyword => section_get_keyword(section, "BAND_TYPE")
402 289 : CALL keyword_get(keyword, enum=enum)
403 289 : mytype = TRIM(enum_i2c(enum, neb_env%id_type))
404 : WRITE (output_unit, FMT='(A,T61,A)') &
405 289 : ' BAND TYPE =', ADJUSTR(mytype)
406 289 : CALL section_release(section)
407 : WRITE (output_unit, FMT='(A,T61,A)') &
408 289 : ' BAND TYPE OPTIMIZATION =', ADJUSTR(neb_env%opt_type_label(1:20))
409 : WRITE (output_unit, '( A,T71,I10 )') &
410 289 : ' STEP NUMBER =', istep
411 289 : IF (neb_env%rotate_frames) WRITE (output_unit, '( A,T71,L10 )') &
412 80 : ' RMSD DISTANCE DEFINITION =', neb_env%rotate_frames
413 : ! velocity control parameters output
414 289 : CALL section_vals_get(vc_section, explicit=explicit)
415 289 : IF (explicit) THEN
416 88 : CALL section_vals_val_get(vc_section, "PROJ_VELOCITY_VERLET", l_val=lval)
417 88 : IF (lval) WRITE (output_unit, '( A,T71,L10 )') &
418 77 : ' PROJECTED VELOCITY VERLET =', lval
419 88 : CALL section_vals_val_get(vc_section, "SD_LIKE", l_val=lval)
420 88 : IF (lval) WRITE (output_unit, '( A,T71,L10)') &
421 0 : ' STEEPEST DESCENT LIKE =', lval
422 88 : CALL section_vals_val_get(vc_section, "ANNEALING", r_val=f_ann)
423 88 : IF (f_ann /= 1.0_dp) THEN
424 : WRITE (output_unit, '( A,T71,F10.5)') &
425 88 : ' ANNEALING FACTOR = ', f_ann
426 : END IF
427 : END IF
428 : ! temperature control parameters output
429 289 : CALL section_vals_get(tc_section, explicit=explicit)
430 289 : IF (explicit) THEN
431 32 : CALL section_vals_val_get(tc_section, "TEMP_TOL_STEPS", i_val=ttst)
432 32 : IF (istep <= ttst) THEN
433 22 : CALL section_vals_val_get(tc_section, "TEMPERATURE", r_val=f_ann)
434 22 : tmp_r1 = cp_unit_from_cp2k(f_ann, "K")
435 : WRITE (output_unit, '( A,T71,F10.5)') &
436 22 : ' TEMPERATURE TARGET =', tmp_r1
437 : END IF
438 : END IF
439 : WRITE (output_unit, '( A,T71,I10 )') &
440 289 : ' NUMBER OF NEB REPLICA =', neb_env%number_of_replica
441 : ! switch between a longer visual format and a compact data-only print format
442 289 : IF (plot_rel_energy) THEN
443 0 : CPASSERT(SIZE(distances) == neb_env%number_of_replica - 1)
444 0 : CPASSERT(SIZE(energies) == neb_env%number_of_replica)
445 0 : CPASSERT(SIZE(temperatures) == neb_env%number_of_replica)
446 0 : ener_min = MINVAL(energies(:))
447 0 : ener_range = MAXVAL(energies(:)) - ener_min
448 0 : n_max = 0
449 0 : n_min = 0
450 : WRITE (output_unit, '(T2,A,T22,A,T35,A,T52,A)') &
451 0 : 'REPLICA', 'ENERGY [au]', 'TEMPERATURE [K]', 'o-------------------------> E'
452 0 : DO i = 1, SIZE(distances)
453 0 : plt = FLOOR((energies(i) - ener_min)/ener_range*25)
454 0 : l_ener = "(**)"
455 0 : IF (i > 1) THEN
456 0 : IF (energies(i) - energies(i - 1) > 0) THEN
457 0 : l_ener(2:2) = "+"
458 : ELSE
459 0 : l_ener(2:2) = "-"
460 : END IF
461 : END IF
462 0 : IF (energies(i + 1) - energies(i) < 0) THEN
463 0 : l_ener(3:3) = "+"
464 : ELSE
465 0 : l_ener(3:3) = "-"
466 : END IF
467 0 : SELECT CASE (l_ener)
468 : CASE ("(++)") ! local maximum
469 0 : n_max = n_max + 1
470 0 : WRITE (line, '(A,A,A)') "|", REPEAT(" ", plt), "X"
471 : CASE ("(--)") ! local minimum
472 0 : n_min = n_min + 1
473 0 : WRITE (line, '(A,A,A)') "|", REPEAT(" ", plt), "x"
474 : CASE DEFAULT
475 0 : WRITE (line, '(A,A,A)') "|", REPEAT(" ", plt), "O"
476 : END SELECT
477 : WRITE (output_unit, '(T2,I7,T10,F18.8,1X,A,T34,F16.6,T52,A)') &
478 0 : i, energies(i), l_ener, temperatures(i), TRIM(line)
479 : WRITE (output_unit, '(T2,A,1X,F16.6,T52,A)') &
480 0 : "DISTANCE = ", distances(i), "|"
481 : END DO
482 0 : plt = FLOOR((energies(neb_env%number_of_replica) - ener_min)/ener_range*25)
483 0 : l_ener = "(**)"
484 0 : IF (energies(neb_env%number_of_replica) - energies(neb_env%number_of_replica - 1) > 0) THEN
485 0 : l_ener(2:2) = "+"
486 : ELSE
487 0 : l_ener(2:2) = "-"
488 : END IF
489 : ! The last point would not be local maximum or minimum, as is the first
490 0 : WRITE (line, '(A,A,A)') "|", REPEAT(" ", plt), "O"
491 : WRITE (output_unit, '(T2,I7,T10,F18.8,1X,A,T34,F16.6,T52,A)') &
492 0 : neb_env%number_of_replica, energies(neb_env%number_of_replica), &
493 0 : l_ener, temperatures(neb_env%number_of_replica), TRIM(line)
494 0 : WRITE (output_unit, '(T52,A)') "v Nr."
495 : WRITE (output_unit, '(T2,A,T44,2(1X,I4))') &
496 0 : "NUMBER OF LOCAL MAXIMA (X) and MINIMA (x):", n_max, n_min
497 : ELSE
498 : WRITE (output_unit, '( A,T17,4F16.6)') &
499 289 : ' DISTANCES REP =', distances(1:MIN(4, SIZE(distances)))
500 289 : IF (SIZE(distances) > 4) THEN
501 74 : WRITE (output_unit, '( T17,4F16.6)') distances(5:SIZE(distances))
502 : END IF
503 : WRITE (output_unit, '( A,T17,4F16.6)') &
504 289 : ' ENERGIES [au] =', energies(1:MIN(4, SIZE(energies)))
505 289 : IF (SIZE(energies) > 4) THEN
506 198 : WRITE (output_unit, '( T17,4F16.6)') energies(5:SIZE(energies))
507 : END IF
508 289 : IF (neb_env%opt_type == band_md_opt) THEN
509 : WRITE (output_unit, '( A,T33,4(1X,F11.5))') &
510 88 : ' REPLICA TEMPERATURES (K) =', temperatures(1:MIN(4, SIZE(temperatures)))
511 187 : DO i = 5, SIZE(temperatures), 4
512 : WRITE (output_unit, '( T33,4(1X,F11.5))') &
513 187 : temperatures(i:MIN(i + 3, SIZE(temperatures)))
514 : END DO
515 : END IF
516 : END IF
517 : WRITE (output_unit, '( A,T56,F25.14)') &
518 289 : ' BAND TOTAL ENERGY [au] =', SUM(energies(:) + ekin(:)) + &
519 2365 : neb_env%spring_energy
520 289 : WRITE (output_unit, FMT='(A,A)') ' **************************************', &
521 578 : '*****************************************'
522 289 : DEALLOCATE (ekin)
523 1156 : DEALLOCATE (temperatures)
524 : END IF
525 : ! Ener file
526 : ener = cp_print_key_unit_nr(logger, neb_env%neb_section, "ENERGY", &
527 578 : extension=".ener", file_form="FORMATTED")
528 578 : IF (ener > 0) THEN
529 289 : WRITE (line, '(I0)') 2*neb_env%number_of_replica - 1
530 289 : WRITE (ener, '(I10,'//TRIM(line)//'(1X,F20.9))') istep, &
531 578 : energies, distances
532 : END IF
533 : CALL cp_print_key_finished_output(ener, logger, neb_env%neb_section, &
534 578 : "ENERGY")
535 :
536 : ! Dump Restarts
537 578 : CALL cp_add_default_logger(logger)
538 : CALL write_restart(force_env=neb_env%force_env, &
539 : root_section=neb_env%root_section, &
540 : coords=coords, &
541 578 : vels=vels)
542 578 : CALL cp_rm_default_logger()
543 :
544 578 : CALL timestop(handle)
545 :
546 578 : END SUBROUTINE dump_neb_info
547 :
548 : ! **************************************************************************************************
549 : !> \brief dump coordinates of a replica NEB
550 : !> \param particle_set ...
551 : !> \param coords ...
552 : !> \param i_rep ...
553 : !> \param ienum ...
554 : !> \param iw ...
555 : !> \param use_colvar ...
556 : !> \author Teodoro Laino 09.2006
557 : ! **************************************************************************************************
558 212 : SUBROUTINE dump_replica_coordinates(particle_set, coords, i_rep, ienum, iw, use_colvar)
559 :
560 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
561 : TYPE(neb_var_type), POINTER :: coords
562 : INTEGER, INTENT(IN) :: i_rep, ienum, iw
563 : LOGICAL, INTENT(IN) :: use_colvar
564 :
565 : INTEGER :: iatom, j
566 : REAL(KIND=dp), DIMENSION(3) :: r
567 :
568 212 : IF (iw > 0) THEN
569 18 : WRITE (iw, '(/,T2,"NEB|",75("*"))')
570 : WRITE (iw, '(T2,"NEB|",1X,A,I0,A)') &
571 18 : "Geometry for Replica Nr. ", ienum, " in Angstrom"
572 948 : DO iatom = 1, SIZE(particle_set)
573 930 : r(1:3) = get_particle_pos_or_vel(iatom, particle_set, coords%xyz(:, i_rep))
574 : WRITE (iw, '(T2,"NEB|",1X,A10,5X,3F15.9)') &
575 4668 : TRIM(particle_set(iatom)%atomic_kind%name), r(1:3)*angstrom
576 : END DO
577 18 : IF (use_colvar) THEN
578 10 : WRITE (iw, '(/,T2,"NEB|",1X,A10)') "COLLECTIVE VARIABLES:"
579 : WRITE (iw, '(T2,"NEB|",16X,3F15.9)') &
580 20 : (coords%int(j, i_rep), j=1, SIZE(coords%int(:, :), 1))
581 : END IF
582 18 : WRITE (iw, '(T2,"NEB|",75("*"))')
583 18 : CALL m_flush(iw)
584 : END IF
585 :
586 212 : END SUBROUTINE dump_replica_coordinates
587 :
588 : ! **************************************************************************************************
589 : !> \brief Handles the correct file names during a band calculation
590 : !> \param rep_env ...
591 : !> \param irep ...
592 : !> \param n_rep ...
593 : !> \param istep ...
594 : !> \author Teodoro Laino 06.2009
595 : ! **************************************************************************************************
596 8376 : SUBROUTINE handle_band_file_names(rep_env, irep, n_rep, istep)
597 : TYPE(replica_env_type), POINTER :: rep_env
598 : INTEGER, INTENT(IN) :: irep, n_rep, istep
599 :
600 : CHARACTER(len=*), PARAMETER :: routineN = 'handle_band_file_names'
601 :
602 : CHARACTER(LEN=default_path_length) :: output_file_path, replica_proj_name
603 : INTEGER :: handle, handle2, i, ierr, j, lp, unit_nr
604 : TYPE(cp_logger_type), POINTER :: logger, sub_logger
605 : TYPE(f_env_type), POINTER :: f_env
606 : TYPE(section_vals_type), POINTER :: root_section
607 :
608 2792 : CALL timeset(routineN, handle)
609 : CALL f_env_add_defaults(f_env_id=rep_env%f_env_id, f_env=f_env, &
610 2792 : handle=handle2)
611 2792 : logger => cp_get_default_logger()
612 2792 : CALL force_env_get(f_env%force_env, root_section=root_section)
613 2792 : j = irep + (rep_env%local_rep_indices(1) - 1)
614 : ! Get replica_project_name
615 2792 : replica_proj_name = get_replica_project_name(rep_env, n_rep, j)
616 2792 : lp = LEN_TRIM(replica_proj_name)
617 : CALL section_vals_val_set(root_section, "GLOBAL%PROJECT_NAME", &
618 2792 : c_val=TRIM(replica_proj_name))
619 2792 : logger%iter_info%project_name = TRIM(replica_proj_name)
620 :
621 : ! We change the file on which is pointing the global logger and error
622 2792 : output_file_path = replica_proj_name(1:lp)//".out"
623 : CALL section_vals_val_set(root_section, "GLOBAL%OUTPUT_FILE_NAME", &
624 2792 : c_val=TRIM(output_file_path))
625 2792 : IF (logger%default_global_unit_nr > 0) THEN
626 2777 : CALL close_file(logger%default_global_unit_nr)
627 : CALL open_file(file_name=output_file_path, file_status="UNKNOWN", &
628 : file_action="WRITE", file_position="APPEND", &
629 : unit_number=logger%default_global_unit_nr, &
630 2777 : skip_get_unit_number=.TRUE.)
631 : WRITE (UNIT=logger%default_global_unit_nr, FMT="(/,(T2,A79))") &
632 2777 : "*******************************************************************************", &
633 2777 : "** BAND EVALUATION OF ENERGIES AND FORCES **", &
634 5554 : "*******************************************************************************"
635 2777 : WRITE (UNIT=logger%default_global_unit_nr, FMT="(T2,A,T79,A)") "**", "**"
636 2777 : WRITE (UNIT=logger%default_global_unit_nr, FMT="(T2,A,T79,A)") "**", "**"
637 : WRITE (UNIT=logger%default_global_unit_nr, FMT="(T2,A,I5,T41,A,I5,T79,A)") &
638 2777 : "** Replica Env Nr. :", rep_env%local_rep_indices(1) - 1, "Replica Band Nr. :", j, "**"
639 : WRITE (UNIT=logger%default_global_unit_nr, FMT="(T2,A,I5,T79,A)") &
640 2777 : "** Band Step Nr. :", istep, "**"
641 : WRITE (UNIT=logger%default_global_unit_nr, FMT="(T2,A79)") &
642 2777 : "*******************************************************************************"
643 : END IF
644 :
645 : ! Handle specific case for mixed_env
646 2822 : SELECT CASE (f_env%force_env%in_use)
647 : CASE (use_mixed_force)
648 2852 : DO i = 1, f_env%force_env%mixed_env%ngroups
649 60 : IF (MODULO(i - 1, f_env%force_env%mixed_env%ngroups) == &
650 30 : f_env%force_env%mixed_env%group_distribution(f_env%force_env%mixed_env%para_env%mepos)) THEN
651 30 : sub_logger => f_env%force_env%mixed_env%sub_logger(i)%p
652 30 : sub_logger%iter_info%project_name = replica_proj_name(1:lp)//"-r-"//TRIM(ADJUSTL(cp_to_string(i)))
653 :
654 30 : unit_nr = sub_logger%default_global_unit_nr
655 30 : IF (unit_nr > 0) THEN
656 30 : CALL close_file(unit_nr)
657 :
658 30 : output_file_path = replica_proj_name(1:lp)//"-r-"//TRIM(ADJUSTL(cp_to_string(i)))//".out"
659 : CALL open_file(file_name=output_file_path, file_status="UNKNOWN", &
660 : file_action="WRITE", file_position="APPEND", &
661 30 : unit_number=unit_nr, skip_get_unit_number=.TRUE.)
662 : END IF
663 : END IF
664 : END DO
665 : END SELECT
666 :
667 2792 : CALL f_env_rm_defaults(f_env=f_env, ierr=ierr, handle=handle2)
668 2792 : CPASSERT(ierr == 0)
669 2792 : CALL timestop(handle)
670 :
671 2792 : END SUBROUTINE handle_band_file_names
672 :
673 : ! **************************************************************************************************
674 : !> \brief Constructs project names for BAND replicas
675 : !> \param rep_env ...
676 : !> \param n_rep ...
677 : !> \param j ...
678 : !> \return ...
679 : !> \author Teodoro Laino 06.2009
680 : ! **************************************************************************************************
681 2916 : FUNCTION get_replica_project_name(rep_env, n_rep, j) RESULT(replica_proj_name)
682 : TYPE(replica_env_type), POINTER :: rep_env
683 : INTEGER, INTENT(IN) :: n_rep, j
684 : CHARACTER(LEN=default_path_length) :: replica_proj_name
685 :
686 : CHARACTER(LEN=default_string_length) :: padding
687 : INTEGER :: i, lp, ndigits
688 :
689 : ! Setup new replica project name and output file
690 :
691 2916 : replica_proj_name = rep_env%original_project_name
692 : ! Find padding
693 : ndigits = CEILING(LOG10(REAL(n_rep + 1, KIND=dp))) - &
694 2916 : CEILING(LOG10(REAL(j + 1, KIND=dp)))
695 2916 : padding = ""
696 3618 : DO i = 1, ndigits
697 3618 : padding(i:i) = "0"
698 : END DO
699 2916 : lp = LEN_TRIM(replica_proj_name)
700 : replica_proj_name(lp + 1:LEN(replica_proj_name)) = "-BAND"// &
701 2916 : TRIM(padding)//ADJUSTL(cp_to_string(j))
702 2916 : END FUNCTION get_replica_project_name
703 :
704 : ! **************************************************************************************************
705 : !> \brief Print some mapping infos in the replica_env setup output files
706 : !> i.e. prints in which files one can find information for each band
707 : !> replica
708 : !> \param rep_env ...
709 : !> \param neb_env ...
710 : !> \author Teodoro Laino 06.2009
711 : ! **************************************************************************************************
712 68 : SUBROUTINE neb_rep_env_map_info(rep_env, neb_env)
713 : TYPE(replica_env_type), POINTER :: rep_env
714 : TYPE(neb_type), POINTER :: neb_env
715 :
716 : CHARACTER(LEN=default_path_length) :: replica_proj_name
717 : INTEGER :: handle2, ierr, irep, n_rep, n_rep_neb, &
718 : output_unit
719 : TYPE(cp_logger_type), POINTER :: logger
720 : TYPE(f_env_type), POINTER :: f_env
721 :
722 34 : n_rep_neb = neb_env%number_of_replica
723 34 : n_rep = rep_env%nrep
724 : CALL f_env_add_defaults(f_env_id=rep_env%f_env_id, f_env=f_env, &
725 34 : handle=handle2)
726 34 : logger => cp_get_default_logger()
727 34 : output_unit = logger%default_global_unit_nr
728 34 : IF (output_unit > 0) THEN
729 : WRITE (UNIT=output_unit, FMT='(/,(T2,A79))') &
730 33 : "*******************************************************************************", &
731 33 : "** MAPPING OF BAND REPLICA TO REPLICA ENV **", &
732 66 : "*******************************************************************************"
733 : WRITE (UNIT=output_unit, FMT='(T2,A,I6,T32,A,T79,A)') &
734 33 : "** Replica Env Nr.: ", rep_env%local_rep_indices(1) - 1, &
735 66 : "working on the following BAND replicas", "**"
736 : WRITE (UNIT=output_unit, FMT='(T2,A79)') &
737 33 : "** **"
738 : END IF
739 158 : DO irep = 1, n_rep_neb, n_rep
740 124 : replica_proj_name = get_replica_project_name(rep_env, n_rep_neb, irep + rep_env%local_rep_indices(1) - 1)
741 158 : IF (output_unit > 0) THEN
742 : WRITE (UNIT=output_unit, FMT='(T2,A,I6,T32,A,T79,A)') &
743 119 : "** Band Replica Nr.: ", irep + rep_env%local_rep_indices(1) - 1, &
744 238 : "Output available on file: "//TRIM(replica_proj_name)//".out", "**"
745 : END IF
746 : END DO
747 34 : IF (output_unit > 0) THEN
748 : WRITE (UNIT=output_unit, FMT='(T2,A79)') &
749 33 : "** **", &
750 66 : "*******************************************************************************"
751 33 : WRITE (UNIT=output_unit, FMT='(/)')
752 : END IF
753 : ! update runtime info before printing the footer
754 34 : CALL get_runtime_info()
755 : ! print footer
756 34 : CALL cp2k_footer(output_unit)
757 34 : CALL f_env_rm_defaults(f_env=f_env, ierr=ierr, handle=handle2)
758 34 : CPASSERT(ierr == 0)
759 34 : END SUBROUTINE neb_rep_env_map_info
760 :
761 : END MODULE neb_io
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