Line data Source code
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 Performs the metadynamics calculation
10 : !> \par History
11 : !> 01.2005 created [fawzi and ale]
12 : !> 11.2007 Teodoro Laino [tlaino] - University of Zurich
13 : ! **************************************************************************************************
14 : MODULE metadynamics_utils
15 : USE cp_files, ONLY: close_file,&
16 : open_file
17 : USE cp_log_handling, ONLY: cp_get_default_logger,&
18 : cp_logger_type,&
19 : cp_to_string
20 : USE cp_output_handling, ONLY: cp_print_key_finished_output,&
21 : cp_print_key_unit_nr
22 : USE cp_subsys_types, ONLY: cp_subsys_type
23 : USE force_env_types, ONLY: force_env_get,&
24 : force_env_type
25 : USE input_constants, ONLY: do_fe_meta,&
26 : do_wall_gaussian,&
27 : do_wall_m,&
28 : do_wall_none,&
29 : do_wall_p,&
30 : do_wall_quadratic,&
31 : do_wall_quartic,&
32 : do_wall_reflective
33 : USE input_cp2k_free_energy, ONLY: create_metavar_section
34 : USE input_enumeration_types, ONLY: enum_i2c,&
35 : enumeration_type
36 : USE input_keyword_types, ONLY: keyword_get,&
37 : keyword_type
38 : USE input_section_types, ONLY: section_get_keyword,&
39 : section_get_subsection,&
40 : section_release,&
41 : section_type,&
42 : section_vals_get,&
43 : section_vals_get_subs_vals,&
44 : section_vals_type,&
45 : section_vals_val_get
46 : USE kinds, ONLY: default_path_length,&
47 : dp
48 : USE machine, ONLY: m_mov
49 : USE message_passing, ONLY: mp_para_env_type
50 : USE metadynamics_types, ONLY: hills_env_type,&
51 : meta_env_type,&
52 : metadyn_create,&
53 : metavar_type,&
54 : multiple_walkers_type
55 : USE physcon, ONLY: kelvin
56 : #include "./base/base_uses.f90"
57 :
58 : IMPLICIT NONE
59 : PRIVATE
60 :
61 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'metadynamics_utils'
62 :
63 : PUBLIC :: metadyn_read, &
64 : synchronize_multiple_walkers, &
65 : add_hill_single, &
66 : restart_hills, &
67 : get_meta_iter_level, &
68 : meta_walls
69 :
70 : CONTAINS
71 :
72 : ! **************************************************************************************************
73 : !> \brief reads metadynamics section
74 : !> \param meta_env ...
75 : !> \param force_env ...
76 : !> \param root_section ...
77 : !> \param para_env ...
78 : !> \param fe_section ...
79 : !> \par History
80 : !> 04.2004 created
81 : !> \author Teodoro Laino [tlaino] - University of Zurich. 11.2007
82 : ! **************************************************************************************************
83 18502 : SUBROUTINE metadyn_read(meta_env, force_env, root_section, para_env, fe_section)
84 : TYPE(meta_env_type), POINTER :: meta_env
85 : TYPE(force_env_type), POINTER :: force_env
86 : TYPE(section_vals_type), POINTER :: root_section
87 : TYPE(mp_para_env_type), POINTER :: para_env
88 : TYPE(section_vals_type), OPTIONAL, POINTER :: fe_section
89 :
90 : CHARACTER(len=*), PARAMETER :: routineN = 'metadyn_read'
91 :
92 : CHARACTER(LEN=default_path_length) :: walkers_file_name
93 : INTEGER :: handle, i, id_method, n_colvar, n_rep, &
94 : number_allocated_colvars
95 9251 : INTEGER, DIMENSION(:), POINTER :: walkers_status
96 : LOGICAL :: check, explicit
97 : REAL(kind=dp) :: dt
98 : TYPE(cp_subsys_type), POINTER :: subsys
99 : TYPE(section_vals_type), POINTER :: md_section, metadyn_section, &
100 : metavar_section, walkers_section
101 :
102 9251 : NULLIFY (subsys)
103 9251 : CALL timeset(routineN, handle)
104 :
105 9251 : CALL section_vals_get(fe_section, explicit=explicit)
106 9251 : IF (explicit) THEN
107 164 : number_allocated_colvars = 0
108 164 : CALL force_env_get(force_env, subsys=subsys)
109 164 : IF (ASSOCIATED(subsys%colvar_p)) THEN
110 164 : number_allocated_colvars = SIZE(subsys%colvar_p)
111 : END IF
112 164 : CALL section_vals_val_get(fe_section, "METHOD", i_val=id_method)
113 164 : IF (id_method /= do_fe_meta) THEN
114 14 : CALL timestop(handle)
115 16 : RETURN
116 : END IF
117 150 : metadyn_section => section_vals_get_subs_vals(fe_section, "METADYN")
118 150 : CPASSERT(.NOT. ASSOCIATED(meta_env))
119 :
120 150 : md_section => section_vals_get_subs_vals(root_section, "MOTION%MD")
121 150 : CALL section_vals_val_get(md_section, "TIMESTEP", r_val=dt)
122 :
123 150 : metavar_section => section_vals_get_subs_vals(metadyn_section, "METAVAR")
124 150 : CALL section_vals_get(metavar_section, n_repetition=n_colvar)
125 150 : ALLOCATE (meta_env)
126 : CALL metadyn_create(meta_env, n_colvar=n_colvar, &
127 150 : dt=dt, para_env=para_env, metadyn_section=metadyn_section)
128 :
129 : !Check if using plumed. If so, only get the file name and read nothing else
130 150 : CALL section_vals_val_get(metadyn_section, "USE_PLUMED", l_val=meta_env%use_plumed)
131 150 : IF (meta_env%use_plumed .EQV. .TRUE.) THEN
132 2 : CALL section_vals_val_get(metadyn_section, "PLUMED_INPUT_FILE", c_val=meta_env%plumed_input_file)
133 2 : meta_env%plumed_input_file = TRIM(meta_env%plumed_input_file)//CHAR(0)
134 2 : meta_env%langevin = .FALSE.
135 2 : CALL timestop(handle)
136 2 : RETURN
137 : END IF
138 :
139 148 : CALL section_vals_val_get(metadyn_section, "DO_HILLS", l_val=meta_env%do_hills)
140 148 : CALL section_vals_val_get(metadyn_section, "LAGRANGE", l_val=meta_env%extended_lagrange)
141 148 : CALL section_vals_val_get(metadyn_section, "TAMCSteps", i_val=meta_env%TAMCSteps)
142 148 : IF (meta_env%TAMCSteps < 0) THEN
143 0 : CPABORT("TAMCSteps must be positive!")
144 : END IF
145 148 : CALL section_vals_val_get(metadyn_section, "Timestep", r_val=meta_env%zdt)
146 148 : IF (meta_env%zdt <= 0.0_dp) THEN
147 0 : CPABORT("Timestep must be positive!")
148 : END IF
149 148 : CALL section_vals_val_get(metadyn_section, "WW", r_val=meta_env%hills_env%ww)
150 148 : CALL section_vals_val_get(metadyn_section, "NT_HILLS", i_val=meta_env%hills_env%nt_hills)
151 148 : CALL section_vals_val_get(metadyn_section, "MIN_NT_HILLS", i_val=meta_env%hills_env%min_nt_hills)
152 148 : IF (meta_env%hills_env%nt_hills <= 0) THEN
153 4 : meta_env%hills_env%min_nt_hills = meta_env%hills_env%nt_hills
154 : CALL cp_warn(__LOCATION__, &
155 : "NT_HILLS has a value <= 0; "// &
156 : "Setting MIN_NT_HILLS to the same value! "// &
157 4 : "Overriding input specification!")
158 : END IF
159 148 : check = meta_env%hills_env%nt_hills >= meta_env%hills_env%min_nt_hills
160 148 : IF (.NOT. check) &
161 : CALL cp_abort(__LOCATION__, "MIN_NT_HILLS must have a value smaller or equal to NT_HILLS! "// &
162 0 : "Cross check with the input reference!")
163 : !RG Adaptive hills
164 148 : CALL section_vals_val_get(metadyn_section, "MIN_DISP", r_val=meta_env%hills_env%min_disp)
165 148 : CALL section_vals_val_get(metadyn_section, "OLD_HILL_NUMBER", i_val=meta_env%hills_env%old_hill_number)
166 148 : CALL section_vals_val_get(metadyn_section, "OLD_HILL_STEP", i_val=meta_env%hills_env%old_hill_step)
167 :
168 : !Hills tail damping
169 148 : CALL section_vals_val_get(metadyn_section, "HILL_TAIL_CUTOFF", r_val=meta_env%hills_env%tail_cutoff)
170 148 : CALL section_vals_val_get(metadyn_section, "P_EXPONENT", i_val=meta_env%hills_env%p_exp)
171 148 : CALL section_vals_val_get(metadyn_section, "Q_EXPONENT", i_val=meta_env%hills_env%q_exp)
172 :
173 148 : CALL section_vals_val_get(metadyn_section, "SLOW_GROWTH", l_val=meta_env%hills_env%slow_growth)
174 :
175 : !RG Adaptive hills
176 148 : CALL section_vals_val_get(metadyn_section, "STEP_START_VAL", i_val=meta_env%n_steps)
177 148 : CPASSERT(meta_env%n_steps >= 0)
178 : CALL section_vals_val_get(metadyn_section, "NHILLS_START_VAL", &
179 148 : i_val=meta_env%hills_env%n_hills)
180 148 : CALL section_vals_val_get(metadyn_section, "TEMPERATURE", r_val=meta_env%temp_wanted)
181 148 : CALL section_vals_val_get(metadyn_section, "LANGEVIN", l_val=meta_env%langevin)
182 : CALL section_vals_val_get(metadyn_section, "TEMP_TOL", explicit=meta_env%tempcontrol, &
183 148 : r_val=meta_env%toll_temp)
184 148 : CALL section_vals_val_get(metadyn_section, "WELL_TEMPERED", l_val=meta_env%well_tempered)
185 : CALL section_vals_val_get(metadyn_section, "DELTA_T", explicit=meta_env%hills_env%wtcontrol, &
186 148 : r_val=meta_env%delta_t)
187 : CALL section_vals_val_get(metadyn_section, "WTGAMMA", explicit=check, &
188 148 : r_val=meta_env%wtgamma)
189 148 : IF (meta_env%well_tempered) THEN
190 2 : meta_env%hills_env%wtcontrol = meta_env%hills_env%wtcontrol .OR. check
191 2 : check = meta_env%hills_env%wtcontrol
192 2 : IF (.NOT. check) &
193 : CALL cp_abort(__LOCATION__, "When using Well-Tempered metadynamics, "// &
194 0 : "DELTA_T (or WTGAMMA) should be explicitly specified.")
195 2 : IF (meta_env%extended_lagrange) &
196 : CALL cp_abort(__LOCATION__, &
197 0 : "Well-Tempered metadynamics not possible with extended-lagrangian formulation.")
198 2 : IF (meta_env%hills_env%min_disp > 0.0_dp) &
199 : CALL cp_abort(__LOCATION__, &
200 0 : "Well-Tempered metadynamics not possible with Adaptive hills.")
201 : END IF
202 :
203 : CALL section_vals_val_get(metadyn_section, "COLVAR_AVG_TEMPERATURE_RESTART", &
204 148 : r_val=meta_env%avg_temp)
205 : ! Parsing Metavar Section
206 338 : DO i = 1, n_colvar
207 : CALL metavar_read(meta_env%metavar(i), meta_env%extended_lagrange, &
208 190 : meta_env%langevin, i, metavar_section)
209 190 : check = (meta_env%metavar(i)%icolvar <= number_allocated_colvars)
210 190 : IF (.NOT. check) &
211 : CALL cp_abort(__LOCATION__, &
212 : "An error occurred in the specification of COLVAR for METAVAR. "// &
213 : "Specified COLVAR #("//TRIM(ADJUSTL(cp_to_string(meta_env%metavar(i)%icolvar)))//") "// &
214 : "is larger than the maximum number of COLVARS defined in the SUBSYS ("// &
215 148 : TRIM(ADJUSTL(cp_to_string(number_allocated_colvars)))//") !")
216 : END DO
217 :
218 : ! Parsing the Multiple Walkers Info
219 148 : IF (meta_env%do_multiple_walkers) THEN
220 8 : NULLIFY (walkers_status)
221 8 : walkers_section => section_vals_get_subs_vals(metadyn_section, "MULTIPLE_WALKERS")
222 :
223 : ! General setup for walkers
224 : CALL section_vals_val_get(walkers_section, "WALKER_ID", &
225 8 : i_val=meta_env%multiple_walkers%walker_id)
226 : CALL section_vals_val_get(walkers_section, "NUMBER_OF_WALKERS", &
227 8 : i_val=meta_env%multiple_walkers%walkers_tot_nr)
228 : CALL section_vals_val_get(walkers_section, "WALKER_COMM_FREQUENCY", &
229 8 : i_val=meta_env%multiple_walkers%walkers_freq_comm)
230 :
231 : ! Handle status and file names
232 24 : ALLOCATE (meta_env%multiple_walkers%walkers_status(meta_env%multiple_walkers%walkers_tot_nr))
233 24 : ALLOCATE (meta_env%multiple_walkers%walkers_file_name(meta_env%multiple_walkers%walkers_tot_nr))
234 8 : CALL section_vals_val_get(walkers_section, "WALKERS_STATUS", explicit=explicit)
235 8 : IF (explicit) THEN
236 4 : CALL section_vals_val_get(walkers_section, "WALKERS_STATUS", i_vals=walkers_status)
237 4 : check = (SIZE(walkers_status) == meta_env%multiple_walkers%walkers_tot_nr)
238 4 : IF (.NOT. check) &
239 : CALL cp_abort(__LOCATION__, &
240 : "Number of Walkers specified in the input does not match with the "// &
241 : "size of the WALKERS_STATUS. Please check your input and in case "// &
242 : "this is a restart run consider the possibility to switch off the "// &
243 0 : "RESTART_WALKERS in the EXT_RESTART section! ")
244 20 : meta_env%multiple_walkers%walkers_status = walkers_status
245 : ELSE
246 12 : meta_env%multiple_walkers%walkers_status = 0
247 : END IF
248 : meta_env%multiple_walkers%n_hills_local = &
249 8 : meta_env%multiple_walkers%walkers_status(meta_env%multiple_walkers%walker_id)
250 :
251 : CALL section_vals_val_get(walkers_section, "WALKERS_FILE_NAME%_DEFAULT_KEYWORD_", &
252 8 : n_rep_val=n_rep)
253 8 : check = (n_rep == meta_env%multiple_walkers%walkers_tot_nr)
254 8 : IF (.NOT. check) &
255 : CALL cp_abort(__LOCATION__, &
256 : "Number of Walkers specified in the input does not match with the "// &
257 : "number of Walkers File names provided. Please check your input and in case "// &
258 : "this is a restart run consider the possibility to switch off the "// &
259 0 : "RESTART_WALKERS in the EXT_RESTART section! ")
260 40 : DO i = 1, n_rep
261 : CALL section_vals_val_get(walkers_section, "WALKERS_FILE_NAME%_DEFAULT_KEYWORD_", &
262 16 : i_rep_val=i, c_val=walkers_file_name)
263 24 : meta_env%multiple_walkers%walkers_file_name(i) = walkers_file_name
264 : END DO
265 : END IF
266 :
267 : ! Print Metadynamics Info
268 148 : CALL print_metadyn_info(meta_env, n_colvar, metadyn_section)
269 : END IF
270 :
271 9235 : CALL timestop(handle)
272 :
273 9251 : END SUBROUTINE metadyn_read
274 :
275 : ! **************************************************************************************************
276 : !> \brief prints information on the metadynamics run
277 : !> \param meta_env ...
278 : !> \param n_colvar ...
279 : !> \param metadyn_section ...
280 : !> \author Teodoro Laino [tlaino] - University of Zurich. 10.2008
281 : ! **************************************************************************************************
282 148 : SUBROUTINE print_metadyn_info(meta_env, n_colvar, metadyn_section)
283 : TYPE(meta_env_type), POINTER :: meta_env
284 : INTEGER, INTENT(IN) :: n_colvar
285 : TYPE(section_vals_type), POINTER :: metadyn_section
286 :
287 : CHARACTER(len=*), PARAMETER :: routineN = 'print_metadyn_info'
288 :
289 : CHARACTER(LEN=10) :: my_id, my_tag
290 : INTEGER :: handle, i, iw, j
291 : TYPE(cp_logger_type), POINTER :: logger
292 : TYPE(enumeration_type), POINTER :: enum
293 : TYPE(keyword_type), POINTER :: keyword
294 : TYPE(section_type), POINTER :: section, wall_section, work_section
295 :
296 148 : CALL timeset(routineN, handle)
297 :
298 148 : logger => cp_get_default_logger()
299 : iw = cp_print_key_unit_nr(logger, metadyn_section, &
300 148 : "PRINT%PROGRAM_RUN_INFO", extension=".metadynLog")
301 148 : NULLIFY (section, enum, keyword)
302 148 : CALL create_metavar_section(section)
303 148 : wall_section => section_get_subsection(section, "WALL")
304 148 : IF (iw > 0) THEN
305 74 : WRITE (iw, '( /A )') ' METADYN| Meta Dynamics Protocol '
306 74 : WRITE (iw, '( A,T71,I10)') ' METADYN| Number of interval time steps to spawn hills', &
307 148 : meta_env%hills_env%nt_hills
308 74 : WRITE (iw, '( A,T71,I10)') ' METADYN| Number of previously spawned hills', &
309 148 : meta_env%hills_env%n_hills
310 74 : IF (meta_env%extended_lagrange) THEN
311 28 : WRITE (iw, '( A )') ' METADYN| Extended Lagrangian Scheme '
312 28 : IF (meta_env%tempcontrol) WRITE (iw, '( A,T71,F10.2)') &
313 10 : ' METADYN| Collective Variables Temperature control', meta_env%toll_temp
314 28 : IF (meta_env%langevin) THEN
315 3 : WRITE (iw, '(A,T71)') ' METADYN| Langevin Thermostat in use for COLVAR '
316 3 : WRITE (iw, '(A,T71,F10.4)') ' METADYN| Langevin Thermostat. Target Temperature = ', &
317 6 : meta_env%temp_wanted*kelvin
318 : END IF
319 28 : WRITE (iw, '(A,T71,F10.4)') ' METADYN| COLVARS restarted average temperature ', &
320 56 : meta_env%avg_temp
321 : END IF
322 74 : IF (meta_env%do_hills) THEN
323 59 : WRITE (iw, '( A )') ' METADYN| Spawning the Hills '
324 59 : WRITE (iw, '( A,T71,F10.3)') ' METADYN| Height of the Spawned Gaussian', meta_env%hills_env%ww
325 : !RG Adaptive hills
326 59 : IF (meta_env%hills_env%min_disp .GT. 0.0_dp) THEN
327 2 : WRITE (iw, '(A)') ' METADYN| Adapative meta time step is activated'
328 2 : WRITE (iw, '(A,T71,F10.4)') ' METADYN| Minimum displacement for next hill', &
329 4 : meta_env%hills_env%min_disp
330 : END IF
331 : !RG Adaptive hills
332 : END IF
333 :
334 74 : IF (meta_env%well_tempered) THEN
335 1 : WRITE (iw, '( A )') ' METADYN| Well-Tempered metadynamics '
336 1 : IF (meta_env%delta_t > EPSILON(1._dp)) THEN
337 1 : WRITE (iw, '( A,T71,F10.3)') ' METADYN| Temperature parameter (Delta T) [K]', meta_env%delta_t*kelvin
338 : ELSE
339 0 : WRITE (iw, '( A,T71,F10.3)') ' METADYN| Temperature parameter (gamma)', meta_env%wtgamma
340 : END IF
341 : END IF
342 :
343 74 : IF (meta_env%do_multiple_walkers) THEN
344 4 : WRITE (iw, '( A,T71,A10)') ' METADYN| Multiple Walkers', ' ENABLED'
345 4 : WRITE (iw, '( A,T71,I10)') ' METADYN| Number of Multiple Walkers', &
346 8 : meta_env%multiple_walkers%walkers_tot_nr
347 4 : WRITE (iw, '( A,T71,I10)') ' METADYN| Local Walker ID', &
348 8 : meta_env%multiple_walkers%walker_id
349 4 : WRITE (iw, '( A,T71,I10)') ' METADYN| Walker Communication Frequency', &
350 8 : meta_env%multiple_walkers%walkers_freq_comm
351 12 : DO i = 1, meta_env%multiple_walkers%walkers_tot_nr
352 8 : my_tag = ""
353 8 : IF (i == meta_env%multiple_walkers%walker_id) my_tag = " ( Local )"
354 8 : my_id = '( '//TRIM(ADJUSTL(cp_to_string(i)))//' )'
355 8 : WRITE (iw, '(/,A,T71,A10)') ' WALKERS| Walker ID'//TRIM(my_tag), ADJUSTR(my_id)
356 8 : WRITE (iw, '( A,T71,I10)') ' WALKERS| Number of Hills communicated', &
357 16 : meta_env%multiple_walkers%walkers_status(i)
358 8 : WRITE (iw, '( A,T24,A57)') ' WALKERS| Base Filename', &
359 20 : ADJUSTR(meta_env%multiple_walkers%walkers_file_name(i) (1:57))
360 : END DO
361 4 : WRITE (iw, '(/)')
362 : END IF
363 :
364 74 : WRITE (iw, '( A,T71,I10)') ' METADYN| Number of collective variables', meta_env%n_colvar
365 169 : DO i = 1, n_colvar
366 95 : WRITE (iw, '( A )') ' '//'----------------------------------------------------------------------'
367 95 : WRITE (iw, '( A,T71,I10)') ' METAVARS| Collective Variable Number', meta_env%metavar(i)%icolvar
368 95 : IF (meta_env%extended_lagrange) THEN
369 39 : WRITE (iw, '( A,T71,F10.6)') ' METAVARS| Lambda Parameter', meta_env%metavar(i)%lambda
370 39 : WRITE (iw, '( A,T66,F15.6)') ' METAVARS| Collective Variable Mass', meta_env%metavar(i)%mass
371 : END IF
372 95 : WRITE (iw, '( A,T71,F10.6)') ' METAVARS| Scaling factor', meta_env%metavar(i)%delta_s
373 100 : IF (meta_env%langevin) WRITE (iw, '( A,T71,F10.6)') ' METAVARS| Friction for Langevin Thermostat', &
374 10 : meta_env%metavar(i)%gamma
375 95 : IF (meta_env%metavar(i)%do_wall) THEN
376 18 : WRITE (iw, '( A,T71,I10)') ' METAVARS| Number of Walls present', SIZE(meta_env%metavar(i)%walls)
377 41 : DO j = 1, SIZE(meta_env%metavar(i)%walls)
378 23 : keyword => section_get_keyword(wall_section, "TYPE")
379 23 : CALL keyword_get(keyword, enum=enum)
380 23 : WRITE (iw, '(/,A,5X,I10,T50,A,T70,A11)') ' METAVARS| Wall Number:', j, 'Type of Wall:', &
381 46 : ADJUSTR(TRIM(enum_i2c(enum, meta_env%metavar(i)%walls(j)%id_type)))
382 : ! Type of wall IO
383 23 : SELECT CASE (meta_env%metavar(i)%walls(j)%id_type)
384 : CASE (do_wall_none)
385 : ! Do Nothing
386 4 : CYCLE
387 : CASE (do_wall_reflective)
388 4 : work_section => section_get_subsection(wall_section, "REFLECTIVE")
389 4 : keyword => section_get_keyword(work_section, "DIRECTION")
390 4 : CALL keyword_get(keyword, enum=enum)
391 4 : WRITE (iw, '(A,T70,A11)') ' METAVARS| Wall direction', &
392 8 : ADJUSTR(TRIM(enum_i2c(enum, meta_env%metavar(i)%walls(j)%id_direction)))
393 : CASE (do_wall_quadratic)
394 12 : work_section => section_get_subsection(wall_section, "QUADRATIC")
395 12 : keyword => section_get_keyword(work_section, "DIRECTION")
396 12 : CALL keyword_get(keyword, enum=enum)
397 12 : WRITE (iw, '(A,T70,A11)') ' METAVARS| Wall direction', &
398 24 : ADJUSTR(TRIM(enum_i2c(enum, meta_env%metavar(i)%walls(j)%id_direction)))
399 12 : WRITE (iw, '(A,T70,F11.6)') ' METAVARS| Constant K of the quadratic potential', &
400 24 : meta_env%metavar(i)%walls(j)%k_quadratic
401 : CASE (do_wall_gaussian)
402 3 : WRITE (iw, '(A,T70,F11.6)') ' METAVARS| Height of the Wall Gaussian', &
403 6 : meta_env%metavar(i)%walls(j)%ww_gauss
404 3 : WRITE (iw, '(A,T70,F11.6)') ' METAVARS| Scale of the Wall Gaussian', &
405 29 : meta_env%metavar(i)%walls(j)%sigma_gauss
406 : END SELECT
407 21 : WRITE (iw, '(A,T70,F11.6)') ' METAVARS| Wall location', &
408 60 : meta_env%metavar(i)%walls(j)%pos
409 : END DO
410 : END IF
411 169 : WRITE (iw, '( A )') ' '//'----------------------------------------------------------------------'
412 : END DO
413 : END IF
414 148 : CALL section_release(section)
415 148 : CALL cp_print_key_finished_output(iw, logger, metadyn_section, "PRINT%PROGRAM_RUN_INFO")
416 :
417 148 : CALL timestop(handle)
418 :
419 148 : END SUBROUTINE print_metadyn_info
420 :
421 : ! **************************************************************************************************
422 : !> \brief reads metavar section
423 : !> \param metavar ...
424 : !> \param extended_lagrange ...
425 : !> \param langevin ...
426 : !> \param icol ...
427 : !> \param metavar_section ...
428 : !> \par History
429 : !> 04.2004 created
430 : !> \author alessandro laio and fawzi mohamed
431 : !> Teodoro Laino [tlaino] - University of Zurich. 11.2007
432 : ! **************************************************************************************************
433 380 : SUBROUTINE metavar_read(metavar, extended_lagrange, langevin, icol, metavar_section)
434 : TYPE(metavar_type), INTENT(INOUT) :: metavar
435 : LOGICAL, INTENT(IN) :: extended_lagrange, langevin
436 : INTEGER, INTENT(IN) :: icol
437 : TYPE(section_vals_type), OPTIONAL, POINTER :: metavar_section
438 :
439 : CHARACTER(len=*), PARAMETER :: routineN = 'metavar_read'
440 :
441 : INTEGER :: handle, i, n_walls
442 : TYPE(section_vals_type), POINTER :: wall_section, work_section
443 :
444 190 : CALL timeset(routineN, handle)
445 :
446 190 : CALL section_vals_val_get(metavar_section, "COLVAR", i_rep_section=icol, i_val=metavar%icolvar)
447 190 : CALL section_vals_val_get(metavar_section, "SCALE", i_rep_section=icol, r_val=metavar%delta_s)
448 : ! Walls
449 190 : wall_section => section_vals_get_subs_vals(metavar_section, "WALL", i_rep_section=icol)
450 190 : CALL section_vals_get(wall_section, n_repetition=n_walls)
451 190 : IF (n_walls /= 0) THEN
452 36 : metavar%do_wall = .TRUE.
453 154 : ALLOCATE (metavar%walls(n_walls))
454 82 : DO i = 1, n_walls
455 46 : CALL section_vals_val_get(wall_section, "TYPE", i_rep_section=i, i_val=metavar%walls(i)%id_type)
456 46 : CALL section_vals_val_get(wall_section, "POSITION", i_rep_section=i, r_val=metavar%walls(i)%pos)
457 36 : SELECT CASE (metavar%walls(i)%id_type)
458 : CASE (do_wall_none)
459 : ! Just cycle..
460 8 : CYCLE
461 : CASE (do_wall_reflective)
462 8 : work_section => section_vals_get_subs_vals(wall_section, "REFLECTIVE", i_rep_section=i)
463 8 : CALL section_vals_val_get(work_section, "DIRECTION", i_val=metavar%walls(i)%id_direction)
464 : CASE (do_wall_quadratic)
465 24 : work_section => section_vals_get_subs_vals(wall_section, "QUADRATIC", i_rep_section=i)
466 24 : CALL section_vals_val_get(work_section, "DIRECTION", i_val=metavar%walls(i)%id_direction)
467 24 : CALL section_vals_val_get(work_section, "K", r_val=metavar%walls(i)%k_quadratic)
468 : CASE (do_wall_quartic)
469 4 : work_section => section_vals_get_subs_vals(wall_section, "QUARTIC", i_rep_section=i)
470 4 : CALL section_vals_val_get(work_section, "DIRECTION", i_val=metavar%walls(i)%id_direction)
471 4 : CALL section_vals_val_get(work_section, "K", r_val=metavar%walls(i)%k_quartic)
472 4 : SELECT CASE (metavar%walls(i)%id_direction)
473 : CASE (do_wall_m)
474 2 : metavar%walls(i)%pos0 = metavar%walls(i)%pos + (0.05_dp/metavar%walls(i)%k_quartic**(0.25_dp))
475 : CASE (do_wall_p)
476 2 : metavar%walls(i)%pos0 = metavar%walls(i)%pos - (0.05_dp/metavar%walls(i)%k_quartic**(0.25_dp))
477 : END SELECT
478 : CASE (do_wall_gaussian)
479 6 : work_section => section_vals_get_subs_vals(wall_section, "GAUSSIAN", i_rep_section=i)
480 6 : CALL section_vals_val_get(work_section, "WW", r_val=metavar%walls(i)%ww_gauss)
481 52 : CALL section_vals_val_get(work_section, "SIGMA", r_val=metavar%walls(i)%sigma_gauss)
482 : END SELECT
483 : END DO
484 : END IF
485 : ! Setup few more parameters for extended lagrangian
486 190 : IF (extended_lagrange) THEN
487 78 : CALL section_vals_val_get(metavar_section, "MASS", i_rep_section=icol, r_val=metavar%mass)
488 78 : CALL section_vals_val_get(metavar_section, "LAMBDA", i_rep_section=icol, r_val=metavar%lambda)
489 78 : IF (langevin) THEN
490 10 : CALL section_vals_val_get(metavar_section, "GAMMA", i_rep_section=icol, r_val=metavar%gamma)
491 : END IF
492 : END IF
493 :
494 190 : CALL timestop(handle)
495 :
496 190 : END SUBROUTINE metavar_read
497 :
498 : ! **************************************************************************************************
499 : !> \brief Synchronize with the rest of the walkers
500 : !> \param multiple_walkers ...
501 : !> \param hills_env ...
502 : !> \param colvars ...
503 : !> \param n_colvar ...
504 : !> \param metadyn_section ...
505 : !> \author Teodoro Laino [tlaino] - University of Zurich - 10.2008
506 : ! **************************************************************************************************
507 132 : SUBROUTINE synchronize_multiple_walkers(multiple_walkers, hills_env, colvars, &
508 : n_colvar, metadyn_section)
509 : TYPE(multiple_walkers_type), POINTER :: multiple_walkers
510 : TYPE(hills_env_type), POINTER :: hills_env
511 : TYPE(metavar_type), DIMENSION(:), POINTER :: colvars
512 : INTEGER, INTENT(IN) :: n_colvar
513 : TYPE(section_vals_type), POINTER :: metadyn_section
514 :
515 : CHARACTER(len=*), PARAMETER :: routineN = 'synchronize_multiple_walkers'
516 :
517 : CHARACTER(LEN=default_path_length) :: filename, tmpname
518 : INTEGER :: delta_hills, handle, i, i_hills, ih, iw, &
519 : unit_nr
520 : LOGICAL :: exist
521 : REAL(KIND=dp) :: invdt, ww
522 132 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: delta_s_save, ss0_save
523 132 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: delta_s_ss0_buf
524 : TYPE(cp_logger_type), POINTER :: logger
525 : TYPE(mp_para_env_type), POINTER :: para_env
526 :
527 132 : CALL timeset(routineN, handle)
528 :
529 132 : logger => cp_get_default_logger()
530 132 : para_env => logger%para_env
531 :
532 : ! Locally dump information on file..
533 132 : IF (para_env%is_source()) THEN
534 : ! Generate file name for the specific Hill
535 66 : i = multiple_walkers%walker_id
536 : filename = TRIM(multiple_walkers%walkers_file_name(i))//"_"// &
537 66 : TRIM(ADJUSTL(cp_to_string(multiple_walkers%n_hills_local)))
538 66 : tmpname = TRIM(filename)//".tmp"
539 : CALL open_file(file_name=tmpname, file_status="UNKNOWN", &
540 : file_form="FORMATTED", file_action="WRITE", &
541 66 : file_position="APPEND", unit_number=unit_nr)
542 66 : WRITE (unit_nr, *) hills_env%ww_history(hills_env%n_hills)
543 132 : DO ih = 1, n_colvar
544 66 : WRITE (unit_nr, *) hills_env%ss_history(ih, hills_env%n_hills)
545 132 : WRITE (unit_nr, *) hills_env%delta_s_history(ih, hills_env%n_hills)
546 : END DO
547 66 : IF (hills_env%wtcontrol) WRITE (unit_nr, *) hills_env%invdt_history(hills_env%n_hills)
548 66 : CALL close_file(unit_nr)
549 66 : CALL m_mov(tmpname, filename)
550 : END IF
551 :
552 132 : IF (MODULO(multiple_walkers%n_hills_local, multiple_walkers%walkers_freq_comm) == 0) THEN
553 : ! Store colvars information
554 396 : ALLOCATE (ss0_save(n_colvar))
555 264 : ALLOCATE (delta_s_save(n_colvar))
556 396 : ALLOCATE (delta_s_ss0_buf(2, 0:n_colvar))
557 924 : delta_s_ss0_buf = 0
558 264 : DO i = 1, n_colvar
559 132 : ss0_save(i) = colvars(i)%ss0
560 264 : delta_s_save(i) = colvars(i)%delta_s
561 : END DO
562 :
563 : ! Watch for other walkers's file and update
564 396 : DO i = 1, multiple_walkers%walkers_tot_nr
565 264 : IF (i == multiple_walkers%walker_id) THEN
566 : ! Update local counter
567 132 : multiple_walkers%walkers_status(i) = multiple_walkers%n_hills_local
568 132 : CYCLE
569 : END IF
570 :
571 132 : i_hills = multiple_walkers%walkers_status(i) + 1
572 : filename = TRIM(multiple_walkers%walkers_file_name(i))//"_"// &
573 132 : TRIM(ADJUSTL(cp_to_string(i_hills)))
574 :
575 132 : IF (para_env%is_source()) THEN
576 66 : INQUIRE (FILE=TRIM(filename), EXIST=exist)
577 : END IF
578 132 : CALL para_env%bcast(exist)
579 230 : DO WHILE (exist)
580 : ! Read information from the walker's file
581 : ! We shouldn't care too much about the concurrency of these I/O instructions..
582 : ! In case, they can be fixed in the future..
583 98 : IF (para_env%is_source()) THEN
584 : CALL open_file(file_name=filename, file_status="OLD", &
585 : file_form="FORMATTED", file_action="READ", &
586 49 : file_position="REWIND", unit_number=unit_nr)
587 49 : READ (unit_nr, *) delta_s_ss0_buf(1, 0)
588 98 : DO ih = 1, n_colvar
589 49 : READ (unit_nr, *) delta_s_ss0_buf(1, ih)
590 98 : READ (unit_nr, *) delta_s_ss0_buf(2, ih)
591 : END DO
592 49 : IF (hills_env%wtcontrol) READ (unit_nr, *) delta_s_ss0_buf(2, 0)
593 49 : CALL close_file(unit_nr)
594 : END IF
595 98 : CALL para_env%bcast(delta_s_ss0_buf)
596 98 : ww = delta_s_ss0_buf(1, 0)
597 98 : IF (hills_env%wtcontrol) invdt = delta_s_ss0_buf(2, 0)
598 196 : DO ih = 1, n_colvar
599 98 : colvars(ih)%ss0 = delta_s_ss0_buf(1, ih)
600 196 : colvars(ih)%delta_s = delta_s_ss0_buf(2, ih)
601 : END DO
602 :
603 : ! Add this hill to the history dependent terms
604 98 : IF (hills_env%wtcontrol) THEN
605 0 : CALL add_hill_single(hills_env, colvars, ww, hills_env%n_hills, n_colvar, invdt=invdt)
606 : ELSE
607 98 : CALL add_hill_single(hills_env, colvars, ww, hills_env%n_hills, n_colvar)
608 : END IF
609 :
610 98 : i_hills = i_hills + 1
611 : filename = TRIM(multiple_walkers%walkers_file_name(i))//"_"// &
612 98 : TRIM(ADJUSTL(cp_to_string(i_hills)))
613 98 : IF (para_env%is_source()) THEN
614 49 : INQUIRE (FILE=TRIM(filename), EXIST=exist)
615 : END IF
616 230 : CALL para_env%bcast(exist)
617 : END DO
618 :
619 132 : delta_hills = i_hills - 1 - multiple_walkers%walkers_status(i)
620 132 : multiple_walkers%walkers_status(i) = i_hills - 1
621 : iw = cp_print_key_unit_nr(logger, metadyn_section, "PRINT%PROGRAM_RUN_INFO", &
622 132 : extension=".metadynLog")
623 132 : IF (iw > 0) THEN
624 66 : WRITE (iw, '(T2,A,I0,A,I0,A,I0,A)') 'WALKERS| Walker #', i, '. Reading [', delta_hills, &
625 132 : '] Hills. Total number of Hills acquired [', multiple_walkers%walkers_status(i), ']'
626 : END IF
627 : CALL cp_print_key_finished_output(iw, logger, metadyn_section, &
628 264 : "PRINT%PROGRAM_RUN_INFO")
629 : END DO
630 :
631 : ! Restore colvars information
632 264 : DO i = 1, n_colvar
633 132 : colvars(i)%ss0 = ss0_save(i)
634 264 : colvars(i)%delta_s = delta_s_save(i)
635 : END DO
636 132 : DEALLOCATE (ss0_save)
637 132 : DEALLOCATE (delta_s_save)
638 : END IF
639 :
640 132 : CALL timestop(handle)
641 :
642 132 : END SUBROUTINE synchronize_multiple_walkers
643 :
644 : ! **************************************************************************************************
645 : !> \brief Add a single Hill
646 : !> \param hills_env ...
647 : !> \param colvars ...
648 : !> \param ww ...
649 : !> \param n_hills ...
650 : !> \param n_colvar ...
651 : !> \param invdt ...
652 : !> \author Teodoro Laino [tlaino] - University of Zurich - 10.2008
653 : ! **************************************************************************************************
654 1214 : SUBROUTINE add_hill_single(hills_env, colvars, ww, n_hills, n_colvar, invdt)
655 : TYPE(hills_env_type), POINTER :: hills_env
656 : TYPE(metavar_type), DIMENSION(:), POINTER :: colvars
657 : REAL(KIND=dp), INTENT(IN) :: ww
658 : INTEGER, INTENT(INOUT) :: n_hills
659 : INTEGER, INTENT(IN) :: n_colvar
660 : REAL(KIND=dp), INTENT(IN), OPTIONAL :: invdt
661 :
662 : CHARACTER(len=*), PARAMETER :: routineN = 'add_hill_single'
663 :
664 : INTEGER :: handle, i
665 : LOGICAL :: wtcontrol
666 1214 : REAL(KIND=dp), DIMENSION(:), POINTER :: tnp
667 1214 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: tmp
668 :
669 1214 : CALL timeset(routineN, handle)
670 :
671 1214 : wtcontrol = PRESENT(invdt)
672 1214 : NULLIFY (tmp, tnp)
673 1214 : IF (SIZE(hills_env%ss_history, 2) < n_hills + 1) THEN
674 456 : ALLOCATE (tmp(n_colvar, n_hills + 100))
675 836 : tmp(:, :n_hills) = hills_env%ss_history
676 26514 : tmp(:, n_hills + 1:) = 0.0_dp
677 114 : DEALLOCATE (hills_env%ss_history)
678 114 : hills_env%ss_history => tmp
679 114 : NULLIFY (tmp)
680 : END IF
681 1214 : IF (SIZE(hills_env%delta_s_history, 2) < n_hills + 1) THEN
682 456 : ALLOCATE (tmp(n_colvar, n_hills + 100))
683 836 : tmp(:, :n_hills) = hills_env%delta_s_history
684 26514 : tmp(:, n_hills + 1:) = 0.0_dp
685 114 : DEALLOCATE (hills_env%delta_s_history)
686 114 : hills_env%delta_s_history => tmp
687 114 : NULLIFY (tmp)
688 : END IF
689 1214 : IF (SIZE(hills_env%ww_history) < n_hills + 1) THEN
690 342 : ALLOCATE (tnp(n_hills + 100))
691 500 : tnp(1:n_hills) = hills_env%ww_history
692 11514 : tnp(n_hills + 1:) = 0.0_dp
693 114 : DEALLOCATE (hills_env%ww_history)
694 114 : hills_env%ww_history => tnp
695 114 : NULLIFY (tnp)
696 : END IF
697 1214 : IF (wtcontrol) THEN
698 4 : IF (SIZE(hills_env%invdt_history) < n_hills + 1) THEN
699 6 : ALLOCATE (tnp(n_hills + 100))
700 4 : tnp(1:n_hills) = hills_env%invdt_history
701 202 : tnp(n_hills + 1:) = 0.0_dp
702 2 : DEALLOCATE (hills_env%invdt_history)
703 2 : hills_env%invdt_history => tnp
704 2 : NULLIFY (tnp)
705 : END IF
706 : END IF
707 1214 : n_hills = n_hills + 1
708 : ! Now add the hill
709 2708 : DO i = 1, n_colvar
710 1494 : hills_env%ss_history(i, n_hills) = colvars(i)%ss0
711 2708 : hills_env%delta_s_history(i, n_hills) = colvars(i)%delta_s
712 : END DO
713 1214 : hills_env%ww_history(n_hills) = ww
714 1214 : IF (wtcontrol) hills_env%invdt_history(n_hills) = invdt
715 :
716 1214 : CALL timestop(handle)
717 :
718 1214 : END SUBROUTINE add_hill_single
719 :
720 : ! **************************************************************************************************
721 : !> \brief Restart Hills Information
722 : !> \param ss_history ...
723 : !> \param delta_s_history ...
724 : !> \param ww_history ...
725 : !> \param ww ...
726 : !> \param n_hills ...
727 : !> \param n_colvar ...
728 : !> \param colvars ...
729 : !> \param metadyn_section ...
730 : !> \param invdt_history ...
731 : !> \author Teodoro Laino [tlaino] - University of Zurich - 10.2008
732 : ! **************************************************************************************************
733 236 : SUBROUTINE restart_hills(ss_history, delta_s_history, ww_history, ww, &
734 : n_hills, n_colvar, colvars, metadyn_section, invdt_history)
735 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: ss_history, delta_s_history
736 : REAL(KIND=dp), DIMENSION(:), POINTER :: ww_history
737 : REAL(KIND=dp) :: ww
738 : INTEGER, INTENT(IN) :: n_hills, n_colvar
739 : TYPE(metavar_type), DIMENSION(:), POINTER :: colvars
740 : TYPE(section_vals_type), POINTER :: metadyn_section
741 : REAL(KIND=dp), DIMENSION(:), OPTIONAL, POINTER :: invdt_history
742 :
743 : CHARACTER(len=*), PARAMETER :: routineN = 'restart_hills'
744 :
745 : INTEGER :: handle, i, j, ndum
746 : LOGICAL :: explicit, wtcontrol
747 : REAL(KIND=dp) :: rval
748 118 : REAL(KIND=dp), DIMENSION(:), POINTER :: rvals
749 : TYPE(section_vals_type), POINTER :: hills_history
750 :
751 118 : CALL timeset(routineN, handle)
752 :
753 118 : wtcontrol = PRESENT(invdt_history)
754 118 : NULLIFY (rvals)
755 118 : hills_history => section_vals_get_subs_vals(metadyn_section, "SPAWNED_HILLS_POS")
756 118 : CALL section_vals_get(hills_history, explicit=explicit)
757 118 : IF (explicit) THEN
758 18 : CALL section_vals_val_get(hills_history, "_DEFAULT_KEYWORD_", n_rep_val=ndum)
759 : ! ss_history, delta_s_history, ww_history, invdt_history : deallocate and reallocate with the proper size
760 18 : DEALLOCATE (ss_history)
761 18 : DEALLOCATE (delta_s_history)
762 18 : DEALLOCATE (ww_history)
763 18 : IF (wtcontrol) THEN
764 0 : DEALLOCATE (invdt_history)
765 : END IF
766 : !
767 18 : CPASSERT(n_hills == ndum)
768 72 : ALLOCATE (ss_history(n_colvar, n_hills))
769 72 : ALLOCATE (delta_s_history(n_colvar, n_hills))
770 54 : ALLOCATE (ww_history(n_hills))
771 18 : IF (wtcontrol) THEN
772 0 : ALLOCATE (invdt_history(n_hills))
773 : END IF
774 : !
775 162 : DO i = 1, n_hills
776 : CALL section_vals_val_get(hills_history, "_DEFAULT_KEYWORD_", &
777 144 : i_rep_val=i, r_vals=rvals)
778 144 : CPASSERT(SIZE(rvals) == n_colvar)
779 658 : ss_history(1:n_colvar, i) = rvals
780 : END DO
781 : !
782 18 : hills_history => section_vals_get_subs_vals(metadyn_section, "SPAWNED_HILLS_SCALE")
783 18 : CALL section_vals_get(hills_history, explicit=explicit)
784 18 : IF (explicit) THEN
785 : ! delta_s_history
786 18 : CALL section_vals_val_get(hills_history, "_DEFAULT_KEYWORD_", n_rep_val=ndum)
787 18 : CPASSERT(n_hills == ndum)
788 162 : DO i = 1, n_hills
789 : CALL section_vals_val_get(hills_history, "_DEFAULT_KEYWORD_", &
790 144 : i_rep_val=i, r_vals=rvals)
791 144 : CPASSERT(SIZE(rvals) == n_colvar)
792 658 : delta_s_history(1:n_colvar, i) = rvals
793 : END DO
794 : ELSE
795 : CALL cp_warn(__LOCATION__, &
796 : "Section SPAWNED_HILLS_SCALE is not present! Setting the scales of the "// &
797 0 : "restarted hills according the parameters specified in the input file.")
798 0 : DO i = 1, n_hills
799 0 : DO j = 1, n_colvar
800 0 : delta_s_history(j, i) = colvars(i)%delta_s
801 : END DO
802 : END DO
803 : END IF
804 : !
805 18 : hills_history => section_vals_get_subs_vals(metadyn_section, "SPAWNED_HILLS_HEIGHT")
806 18 : CALL section_vals_get(hills_history, explicit=explicit)
807 18 : IF (explicit) THEN
808 : ! ww_history
809 : CALL section_vals_val_get(hills_history, "_DEFAULT_KEYWORD_", &
810 18 : n_rep_val=ndum)
811 18 : CPASSERT(n_hills == ndum)
812 162 : DO i = 1, n_hills
813 : CALL section_vals_val_get(hills_history, "_DEFAULT_KEYWORD_", &
814 144 : i_rep_val=i, r_val=rval)
815 144 : CPASSERT(SIZE(rvals) == n_colvar)
816 306 : ww_history(i) = rval
817 : END DO
818 : ELSE
819 : CALL cp_warn(__LOCATION__, &
820 : "Section SPAWNED_HILLS_HEIGHT is not present! Setting the height of the"// &
821 0 : " restarted hills according the parameters specified in the input file. ")
822 0 : ww_history = ww
823 : END IF
824 : !
825 18 : hills_history => section_vals_get_subs_vals(metadyn_section, "SPAWNED_HILLS_INVDT")
826 18 : CALL section_vals_get(hills_history, explicit=explicit)
827 72 : IF (wtcontrol) THEN
828 0 : IF (explicit) THEN
829 : ! invdt_history
830 : CALL section_vals_val_get(hills_history, "_DEFAULT_KEYWORD_", &
831 0 : n_rep_val=ndum)
832 0 : CPASSERT(n_hills == ndum)
833 0 : DO i = 1, n_hills
834 : CALL section_vals_val_get(hills_history, "_DEFAULT_KEYWORD_", &
835 0 : i_rep_val=i, r_val=rval)
836 0 : CPASSERT(SIZE(rvals) == n_colvar)
837 0 : invdt_history(i) = rval
838 : END DO
839 : ELSE
840 : CALL cp_warn(__LOCATION__, &
841 : "Section SPAWNED_HILLS_INVDT is not present! Restarting from standard"// &
842 0 : " metadynamics run i.e. setting 1/(Delta T) equal to zero. ")
843 0 : invdt_history = 0._dp
844 : END IF
845 : ELSE
846 18 : IF (explicit) THEN
847 : CALL cp_abort(__LOCATION__, &
848 : "Found section SPAWNED_HILLS_INVDT while restarting a standard metadynamics run..."// &
849 0 : " Cannot restart metadynamics from well-tempered MetaD runs. ")
850 : END IF
851 : END IF
852 : END IF
853 :
854 118 : CALL timestop(handle)
855 :
856 118 : END SUBROUTINE restart_hills
857 :
858 : ! **************************************************************************************************
859 : !> \brief Retrieves the iteration level for the metadynamics loop
860 : !> \param meta_env ...
861 : !> \param iter_nr ...
862 : !> \author Teodoro Laino [tlaino] - University of Zurich - 10.2008
863 : ! **************************************************************************************************
864 12394 : SUBROUTINE get_meta_iter_level(meta_env, iter_nr)
865 : TYPE(meta_env_type), POINTER :: meta_env
866 : INTEGER, INTENT(OUT) :: iter_nr
867 :
868 12394 : IF (meta_env%do_multiple_walkers) THEN
869 540 : iter_nr = meta_env%multiple_walkers%n_hills_local
870 : ELSE
871 11854 : iter_nr = meta_env%hills_env%n_hills
872 : END IF
873 :
874 12394 : END SUBROUTINE get_meta_iter_level
875 :
876 : ! **************************************************************************************************
877 : !> \brief ...
878 : !> \param meta_env ...
879 : !> \par History
880 : !> 11.2007 [created] [tlaino]
881 : !> \author Teodoro Laino - University of Zurich - 11.2007
882 : ! **************************************************************************************************
883 13826 : SUBROUTINE meta_walls(meta_env)
884 : TYPE(meta_env_type), POINTER :: meta_env
885 :
886 : INTEGER :: ih, iwall
887 : REAL(dp) :: ddp, delta_s, dfunc, diff_ss, dp2, &
888 : efunc, ww
889 13826 : TYPE(metavar_type), DIMENSION(:), POINTER :: colvars
890 :
891 13826 : colvars => meta_env%metavar
892 : ! Forces from the Walls
893 28396 : DO ih = 1, SIZE(colvars)
894 28396 : IF (colvars(ih)%do_wall) THEN
895 11276 : colvars(ih)%epot_walls = 0.0_dp
896 11276 : colvars(ih)%ff_walls = 0.0_dp
897 23162 : DO iwall = 1, SIZE(colvars(ih)%walls)
898 11276 : SELECT CASE (colvars(ih)%walls(iwall)%id_type)
899 : CASE (do_wall_reflective, do_wall_none)
900 : ! Do Nothing.. treated in the main metadyn function
901 10564 : CYCLE
902 : CASE (do_wall_quadratic)
903 10564 : diff_ss = colvars(ih)%ss0 - colvars(ih)%walls(iwall)%pos
904 10564 : IF (colvars(ih)%periodic) THEN
905 : ! The difference of a periodic COLVAR is always within [-pi,pi]
906 0 : diff_ss = SIGN(1.0_dp, ASIN(SIN(diff_ss)))*ACOS(COS(diff_ss))
907 : END IF
908 10564 : efunc = colvars(ih)%walls(iwall)%k_quadratic*diff_ss**2
909 10564 : dfunc = 2.0_dp*colvars(ih)%walls(iwall)%k_quadratic*diff_ss
910 10564 : SELECT CASE (colvars(ih)%walls(iwall)%id_direction)
911 : CASE (do_wall_p)
912 10316 : IF (diff_ss > 0.0_dp) THEN
913 170 : colvars(ih)%ff_walls = colvars(ih)%ff_walls - dfunc
914 170 : colvars(ih)%epot_walls = colvars(ih)%epot_walls + efunc
915 : END IF
916 : CASE (do_wall_m)
917 248 : IF (diff_ss < 0.0_dp) THEN
918 30 : colvars(ih)%ff_walls = colvars(ih)%ff_walls - dfunc
919 30 : colvars(ih)%epot_walls = colvars(ih)%epot_walls + efunc
920 : END IF
921 : END SELECT
922 : CASE (do_wall_quartic)
923 204 : diff_ss = colvars(ih)%ss0 - colvars(ih)%walls(iwall)%pos0
924 204 : IF (colvars(ih)%periodic) THEN
925 : ! The difference of a periodic COLVAR is always within [-pi,pi]
926 0 : diff_ss = SIGN(1.0_dp, ASIN(SIN(diff_ss)))*ACOS(COS(diff_ss))
927 : END IF
928 204 : efunc = colvars(ih)%walls(iwall)%k_quartic*diff_ss*diff_ss**4
929 204 : dfunc = 4.0_dp*colvars(ih)%walls(iwall)%k_quartic*diff_ss**3
930 204 : SELECT CASE (colvars(ih)%walls(iwall)%id_direction)
931 : CASE (do_wall_p)
932 102 : IF (diff_ss > 0.0_dp) THEN
933 46 : colvars(ih)%ff_walls = colvars(ih)%ff_walls - dfunc
934 46 : colvars(ih)%epot_walls = colvars(ih)%epot_walls + efunc
935 : END IF
936 : CASE (do_wall_m)
937 102 : IF (diff_ss < 0.0_dp) THEN
938 54 : colvars(ih)%ff_walls = colvars(ih)%ff_walls - dfunc
939 54 : colvars(ih)%epot_walls = colvars(ih)%epot_walls + efunc
940 : END IF
941 : END SELECT
942 : CASE (do_wall_gaussian)
943 506 : diff_ss = colvars(ih)%ss0 - colvars(ih)%walls(iwall)%pos
944 506 : IF (colvars(ih)%periodic) THEN
945 : ! The difference of a periodic COLVAR is always within [-pi,pi]
946 0 : diff_ss = SIGN(1.0_dp, ASIN(SIN(diff_ss)))*ACOS(COS(diff_ss))
947 : END IF
948 506 : ww = colvars(ih)%walls(iwall)%ww_gauss
949 506 : delta_s = colvars(ih)%walls(iwall)%sigma_gauss
950 506 : ddp = (diff_ss)/delta_s
951 506 : dp2 = ddp**2
952 506 : efunc = ww*EXP(-0.5_dp*dp2)
953 506 : dfunc = -efunc*ddp/delta_s
954 506 : colvars(ih)%ff_walls = colvars(ih)%ff_walls - dfunc
955 12392 : colvars(ih)%epot_walls = colvars(ih)%epot_walls + efunc
956 : END SELECT
957 : END DO
958 : END IF
959 : END DO
960 13826 : END SUBROUTINE meta_walls
961 :
962 : END MODULE metadynamics_utils
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