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 Perform a molecular dynamics (MD) run using QUICKSTEP
10 : !> \par History
11 : !> - Added support for Langevin regions (2014/02/05, LT)
12 : !> \author Matthias Krack (07.11.2002)
13 : ! **************************************************************************************************
14 : MODULE md_run
15 : USE atomic_kind_list_types, ONLY: atomic_kind_list_type
16 : USE averages_types, ONLY: average_quantities_type
17 : USE barostat_types, ONLY: barostat_type,&
18 : create_barostat_type
19 : USE cell_types, ONLY: cell_type
20 : USE cp_external_control, ONLY: external_control
21 : USE cp_log_handling, ONLY: cp_get_default_logger,&
22 : cp_logger_type
23 : USE cp_output_handling, ONLY: cp_add_iter_level,&
24 : cp_iterate,&
25 : cp_p_file,&
26 : cp_print_key_finished_output,&
27 : cp_print_key_should_output,&
28 : cp_print_key_unit_nr,&
29 : cp_rm_iter_level
30 : USE cp_subsys_types, ONLY: cp_subsys_get,&
31 : cp_subsys_type
32 : USE distribution_1d_types, ONLY: distribution_1d_type
33 : USE force_env_methods, ONLY: force_env_calc_energy_force
34 : USE force_env_types, ONLY: force_env_get,&
35 : force_env_type
36 : USE free_energy_methods, ONLY: free_energy_evaluate
37 : USE free_energy_types, ONLY: fe_env_create,&
38 : free_energy_type
39 : USE global_types, ONLY: global_environment_type
40 : USE input_constants, ONLY: &
41 : ehrenfest, langevin_ensemble, npe_f_ensemble, npe_i_ensemble, &
42 : nph_uniaxial_damped_ensemble, nph_uniaxial_ensemble, npt_f_ensemble, npt_i_ensemble, &
43 : npt_ia_ensemble, reftraj_ensemble
44 : USE input_cp2k_check, ONLY: remove_restart_info
45 : USE input_section_types, ONLY: section_vals_get_subs_vals,&
46 : section_vals_remove_values,&
47 : section_vals_type,&
48 : section_vals_val_get
49 : USE kinds, ONLY: default_string_length,&
50 : dp
51 : USE machine, ONLY: m_walltime
52 : USE md_ener_types, ONLY: create_md_ener,&
53 : md_ener_type
54 : USE md_energies, ONLY: initialize_md_ener,&
55 : md_ener_reftraj,&
56 : md_energy,&
57 : md_write_output
58 : USE md_environment_types, ONLY: get_md_env,&
59 : md_env_create,&
60 : md_env_release,&
61 : md_environment_type,&
62 : need_per_atom_wiener_process,&
63 : set_md_env
64 : USE md_util, ONLY: md_output
65 : USE md_vel_utils, ONLY: angvel_control,&
66 : comvel_control,&
67 : setup_velocities,&
68 : temperature_control
69 : USE mdctrl_methods, ONLY: mdctrl_callback
70 : USE mdctrl_types, ONLY: mdctrl_type
71 : USE message_passing, ONLY: mp_para_env_type
72 : USE metadynamics, ONLY: metadyn_finalise_plumed,&
73 : metadyn_forces,&
74 : metadyn_initialise_plumed,&
75 : metadyn_write_colvar
76 : USE metadynamics_types, ONLY: set_meta_env
77 : USE particle_list_types, ONLY: particle_list_type
78 : USE qs_environment_methods, ONLY: qs_env_time_update
79 : USE reftraj_types, ONLY: create_reftraj,&
80 : reftraj_type
81 : USE reftraj_util, ONLY: initialize_reftraj,&
82 : write_output_reftraj
83 : USE rt_propagation, ONLY: rt_prop_setup
84 : USE simpar_methods, ONLY: read_md_section
85 : USE simpar_types, ONLY: create_simpar_type,&
86 : release_simpar_type,&
87 : simpar_type
88 : USE thermal_region_types, ONLY: thermal_regions_type
89 : USE thermal_region_utils, ONLY: create_thermal_regions,&
90 : print_thermal_regions_langevin,&
91 : update_thermal_regions_temp_expected
92 : USE thermostat_methods, ONLY: create_thermostats
93 : USE thermostat_types, ONLY: thermostats_type
94 : USE velocity_verlet_control, ONLY: velocity_verlet
95 : USE virial_methods, ONLY: virial_evaluate
96 : USE virial_types, ONLY: virial_type
97 : USE wiener_process, ONLY: create_wiener_process,&
98 : create_wiener_process_cv
99 : #include "../base/base_uses.f90"
100 :
101 : IMPLICIT NONE
102 :
103 : PRIVATE
104 :
105 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'md_run'
106 :
107 : PUBLIC :: qs_mol_dyn
108 :
109 : CONTAINS
110 :
111 : ! **************************************************************************************************
112 : !> \brief Main driver module for Molecular Dynamics
113 : !> \param force_env ...
114 : !> \param globenv ...
115 : !> \param averages ...
116 : !> \param rm_restart_info ...
117 : !> \param hmc_e_initial ...
118 : !> \param hmc_e_final ...
119 : !> \param mdctrl ...
120 : ! **************************************************************************************************
121 3572 : SUBROUTINE qs_mol_dyn(force_env, globenv, averages, rm_restart_info, hmc_e_initial, hmc_e_final, mdctrl)
122 :
123 : TYPE(force_env_type), POINTER :: force_env
124 : TYPE(global_environment_type), POINTER :: globenv
125 : TYPE(average_quantities_type), OPTIONAL, POINTER :: averages
126 : LOGICAL, INTENT(IN), OPTIONAL :: rm_restart_info
127 : REAL(KIND=dp), OPTIONAL :: hmc_e_initial, hmc_e_final
128 : TYPE(mdctrl_type), OPTIONAL, POINTER :: mdctrl
129 :
130 : LOGICAL :: my_rm_restart_info
131 : TYPE(md_environment_type), POINTER :: md_env
132 : TYPE(mp_para_env_type), POINTER :: para_env
133 : TYPE(section_vals_type), POINTER :: md_section, motion_section
134 :
135 1786 : my_rm_restart_info = .TRUE.
136 1786 : IF (PRESENT(rm_restart_info)) my_rm_restart_info = rm_restart_info
137 1786 : NULLIFY (md_env, para_env)
138 1786 : para_env => force_env%para_env
139 1786 : motion_section => section_vals_get_subs_vals(force_env%root_section, "MOTION")
140 1786 : md_section => section_vals_get_subs_vals(motion_section, "MD")
141 :
142 : ! Real call to MD driver - Low Level
143 1786 : ALLOCATE (md_env)
144 1786 : CALL md_env_create(md_env, md_section, para_env, force_env=force_env)
145 1786 : CALL set_md_env(md_env, averages=averages)
146 1786 : IF (PRESENT(hmc_e_initial) .AND. PRESENT(hmc_e_final)) THEN
147 : CALL qs_mol_dyn_low(md_env, md_section, motion_section, force_env, globenv, &
148 28 : hmc_e_initial=hmc_e_initial, hmc_e_final=hmc_e_final)
149 : ELSE
150 1758 : CALL qs_mol_dyn_low(md_env, md_section, motion_section, force_env, globenv, mdctrl=mdctrl)
151 : END IF
152 1786 : CALL md_env_release(md_env)
153 1786 : DEALLOCATE (md_env)
154 :
155 : ! Clean restartable sections..
156 1786 : IF (my_rm_restart_info) CALL remove_restart_info(force_env%root_section)
157 1786 : END SUBROUTINE qs_mol_dyn
158 :
159 : ! **************************************************************************************************
160 : !> \brief Purpose: Driver routine for MD run using QUICKSTEP.
161 : !> \param md_env ...
162 : !> \param md_section ...
163 : !> \param motion_section ...
164 : !> \param force_env ...
165 : !> \param globenv ...
166 : !> \param hmc_e_initial ...
167 : !> \param hmc_e_final ...
168 : !> \param mdctrl ...
169 : !> \par History
170 : !> - Cleaning (09.2007) Teodoro Laino [tlaino] - University of Zurich
171 : !> - Added lines to print out langevin regions (2014/02/04, LT)
172 : !> \author Creation (07.11.2002,MK)
173 : ! **************************************************************************************************
174 8930 : SUBROUTINE qs_mol_dyn_low(md_env, md_section, motion_section, force_env, globenv, hmc_e_initial, hmc_e_final, mdctrl)
175 :
176 : TYPE(md_environment_type), POINTER :: md_env
177 : TYPE(section_vals_type), POINTER :: md_section, motion_section
178 : TYPE(force_env_type), POINTER :: force_env
179 : TYPE(global_environment_type), POINTER :: globenv
180 : REAL(KIND=dp), OPTIONAL :: hmc_e_initial, hmc_e_final
181 : TYPE(mdctrl_type), OPTIONAL, POINTER :: mdctrl
182 :
183 : CHARACTER(LEN=*), PARAMETER :: routineN = 'qs_mol_dyn_low'
184 :
185 : CHARACTER(LEN=default_string_length) :: my_act, my_pos
186 : INTEGER :: handle, i, istep, md_stride, run_type_id
187 : INTEGER, POINTER :: itimes
188 : LOGICAL :: check, ehrenfest_md, save_mem, &
189 : should_stop, write_binary_restart_file
190 : REAL(KIND=dp) :: dummy, time_iter_start, time_iter_stop
191 : REAL(KIND=dp), POINTER :: constant, time, used_time
192 : TYPE(atomic_kind_list_type), POINTER :: atomic_kinds
193 : TYPE(barostat_type), POINTER :: barostat
194 : TYPE(cell_type), POINTER :: cell
195 : TYPE(cp_logger_type), POINTER :: logger
196 : TYPE(cp_subsys_type), POINTER :: subsys, subsys_i
197 : TYPE(distribution_1d_type), POINTER :: local_particles
198 : TYPE(free_energy_type), POINTER :: fe_env
199 : TYPE(md_ener_type), POINTER :: md_ener
200 : TYPE(mp_para_env_type), POINTER :: para_env
201 : TYPE(particle_list_type), POINTER :: particles
202 : TYPE(reftraj_type), POINTER :: reftraj
203 : TYPE(section_vals_type), POINTER :: constraint_section, force_env_section, &
204 : free_energy_section, global_section, reftraj_section, subsys_section, work_section
205 : TYPE(simpar_type), POINTER :: simpar
206 : TYPE(thermal_regions_type), POINTER :: thermal_regions
207 : TYPE(thermostats_type), POINTER :: thermostats
208 : TYPE(virial_type), POINTER :: virial
209 :
210 1786 : CALL timeset(routineN, handle)
211 1786 : CPASSERT(ASSOCIATED(globenv))
212 1786 : CPASSERT(ASSOCIATED(force_env))
213 :
214 1786 : NULLIFY (particles, cell, simpar, itimes, used_time, subsys, &
215 1786 : md_ener, thermostats, barostat, reftraj, force_env_section, &
216 1786 : reftraj_section, work_section, atomic_kinds, &
217 1786 : local_particles, time, fe_env, free_energy_section, &
218 1786 : constraint_section, thermal_regions, virial, subsys_i)
219 1786 : logger => cp_get_default_logger()
220 1786 : para_env => force_env%para_env
221 :
222 1786 : global_section => section_vals_get_subs_vals(force_env%root_section, "GLOBAL")
223 1786 : free_energy_section => section_vals_get_subs_vals(motion_section, "FREE_ENERGY")
224 1786 : constraint_section => section_vals_get_subs_vals(motion_section, "CONSTRAINT")
225 1786 : CALL section_vals_val_get(global_section, "SAVE_MEM", l_val=save_mem)
226 :
227 1786 : CALL section_vals_val_get(global_section, "RUN_TYPE", i_val=run_type_id)
228 1786 : IF (run_type_id == ehrenfest) CALL set_md_env(md_env, ehrenfest_md=.TRUE.)
229 :
230 1786 : CALL create_simpar_type(simpar)
231 1786 : force_env_section => force_env%force_env_section
232 1786 : subsys_section => section_vals_get_subs_vals(force_env_section, "SUBSYS")
233 1786 : CALL cp_add_iter_level(logger%iter_info, "MD")
234 1786 : CALL cp_iterate(logger%iter_info, iter_nr=0)
235 : ! Read MD section
236 1786 : CALL read_md_section(simpar, motion_section, md_section)
237 : ! Setup print_keys
238 : simpar%info_constraint = cp_print_key_unit_nr(logger, constraint_section, &
239 1786 : "CONSTRAINT_INFO", extension=".shakeLog", log_filename=.FALSE.)
240 : simpar%lagrange_multipliers = cp_print_key_unit_nr(logger, constraint_section, &
241 1786 : "LAGRANGE_MULTIPLIERS", extension=".LagrangeMultLog", log_filename=.FALSE.)
242 : simpar%dump_lm = BTEST(cp_print_key_should_output(logger%iter_info, constraint_section, &
243 1786 : "LAGRANGE_MULTIPLIERS"), cp_p_file)
244 :
245 : ! Create the structure for the md energies
246 7144 : ALLOCATE (md_ener)
247 1786 : CALL create_md_ener(md_ener)
248 1786 : CALL set_md_env(md_env, md_ener=md_ener)
249 1786 : NULLIFY (md_ener)
250 :
251 : ! If requested setup Thermostats
252 : CALL create_thermostats(thermostats, md_section, force_env, simpar, para_env, &
253 1786 : globenv, global_section)
254 :
255 : ! If requested setup Barostat
256 1786 : CALL create_barostat_type(barostat, md_section, force_env, simpar, globenv)
257 :
258 : ! If requested setup different thermal regions
259 1786 : CALL create_thermal_regions(thermal_regions, md_section, simpar, force_env)
260 :
261 : ! If doing langevin_ensemble, then print out langevin_regions information upon request
262 1786 : IF (simpar%ensemble == langevin_ensemble) THEN
263 42 : my_pos = "REWIND"
264 42 : my_act = "WRITE"
265 : CALL print_thermal_regions_langevin(thermal_regions, simpar, &
266 42 : pos=my_pos, act=my_act)
267 : END IF
268 :
269 1786 : CALL set_md_env(md_env, thermostats=thermostats, barostat=barostat, thermal_regions=thermal_regions)
270 :
271 1786 : CALL get_md_env(md_env, ehrenfest_md=ehrenfest_md)
272 :
273 : !If requested set up the REFTRAJ run
274 1786 : IF (simpar%ensemble == reftraj_ensemble .AND. ehrenfest_md) &
275 0 : CPABORT("Ehrenfest MD does not support reftraj ensemble ")
276 1786 : IF (simpar%ensemble == reftraj_ensemble) THEN
277 38 : reftraj_section => section_vals_get_subs_vals(md_section, "REFTRAJ")
278 38 : ALLOCATE (reftraj)
279 38 : CALL create_reftraj(reftraj, reftraj_section, para_env)
280 38 : CALL set_md_env(md_env, reftraj=reftraj)
281 : END IF
282 :
283 : CALL force_env_get(force_env, subsys=subsys, cell=cell, &
284 1786 : force_env_section=force_env_section)
285 1786 : CALL cp_subsys_get(subsys, virial=virial)
286 :
287 : ! Set V0 if needed
288 1786 : IF (simpar%ensemble == nph_uniaxial_ensemble .OR. simpar%ensemble == nph_uniaxial_damped_ensemble) THEN
289 6 : IF (simpar%v0 == 0._dp) simpar%v0 = cell%deth
290 : END IF
291 :
292 : ! Initialize velocities possibly applying constraints at the zeroth MD step
293 : CALL section_vals_val_get(motion_section, "PRINT%RESTART%SPLIT_RESTART_FILE", &
294 1786 : l_val=write_binary_restart_file)
295 : CALL setup_velocities(force_env, simpar, globenv, md_env, md_section, constraint_section, &
296 1786 : write_binary_restart_file)
297 :
298 : ! Setup Free Energy Calculation (if required)
299 1786 : CALL fe_env_create(fe_env, free_energy_section)
300 :
301 : CALL set_md_env(md_env=md_env, simpar=simpar, fe_env=fe_env, cell=cell, &
302 1786 : force_env=force_env)
303 :
304 : ! Possibly initialize Wiener processes
305 : ![NB] Tested again within create_wiener_process. Why??
306 1786 : IF (need_per_atom_wiener_process(md_env)) CALL create_wiener_process(md_env)
307 :
308 1786 : time_iter_start = m_walltime()
309 :
310 : CALL get_md_env(md_env, force_env=force_env, itimes=itimes, constant=constant, &
311 1786 : md_ener=md_ener, t=time, used_time=used_time)
312 :
313 : ! Attach the time counter of the meta_env to the one of the MD
314 1786 : CALL set_meta_env(force_env%meta_env, time=time)
315 :
316 : ! Initialize the md_ener structure
317 1786 : CALL initialize_md_ener(md_ener, force_env, simpar)
318 :
319 : ! Check for ensembles requiring the stress tensor - takes into account the possibility for
320 : ! multiple force_evals
321 : IF ((simpar%ensemble == npt_i_ensemble) .OR. &
322 : (simpar%ensemble == npt_ia_ensemble) .OR. &
323 : (simpar%ensemble == npt_f_ensemble) .OR. &
324 : (simpar%ensemble == npe_f_ensemble) .OR. &
325 : (simpar%ensemble == npe_i_ensemble) .OR. &
326 1786 : (simpar%ensemble == nph_uniaxial_ensemble) .OR. &
327 : (simpar%ensemble == nph_uniaxial_damped_ensemble)) THEN
328 172 : check = virial%pv_availability
329 172 : IF (.NOT. check) &
330 : CALL cp_abort(__LOCATION__, &
331 : "Virial evaluation not requested for this run in the input file!"// &
332 : " You may consider to switch on the virial evaluation with the keyword: STRESS_TENSOR."// &
333 0 : " Be sure the method you are using can compute the virial!")
334 172 : IF (ASSOCIATED(force_env%sub_force_env)) THEN
335 26 : DO i = 1, SIZE(force_env%sub_force_env)
336 26 : IF (ASSOCIATED(force_env%sub_force_env(i)%force_env)) THEN
337 10 : CALL force_env_get(force_env%sub_force_env(i)%force_env, subsys=subsys_i)
338 10 : CALL cp_subsys_get(subsys_i, virial=virial)
339 10 : check = check .AND. virial%pv_availability
340 : END IF
341 : END DO
342 : END IF
343 172 : IF (.NOT. check) &
344 : CALL cp_abort(__LOCATION__, &
345 : "Virial evaluation not requested for all the force_eval sections present in"// &
346 : " the input file! You have to switch on the virial evaluation with the keyword: STRESS_TENSOR"// &
347 0 : " in each force_eval section. Be sure the method you are using can compute the virial!")
348 : END IF
349 :
350 : ! Computing Forces at zero MD step
351 1786 : IF (simpar%ensemble /= reftraj_ensemble) THEN
352 1748 : CALL section_vals_val_get(md_section, "STEP_START_VAL", i_val=itimes)
353 1748 : CALL section_vals_val_get(md_section, "TIME_START_VAL", r_val=time)
354 1748 : CALL section_vals_val_get(md_section, "ECONS_START_VAL", r_val=constant)
355 1748 : CALL cp_iterate(logger%iter_info, iter_nr=itimes)
356 1748 : IF (save_mem) THEN
357 2 : work_section => section_vals_get_subs_vals(subsys_section, "VELOCITY")
358 2 : CALL section_vals_remove_values(work_section)
359 2 : work_section => section_vals_get_subs_vals(subsys_section, "SHELL_VELOCITY")
360 2 : CALL section_vals_remove_values(work_section)
361 2 : work_section => section_vals_get_subs_vals(subsys_section, "CORE_VELOCITY")
362 2 : CALL section_vals_remove_values(work_section)
363 : END IF
364 :
365 1748 : IF (ehrenfest_md) THEN
366 74 : CALL rt_prop_setup(force_env)
367 74 : force_env%qs_env%rtp%dt = simpar%dt
368 : ELSE
369 : ![NB] Lets let all methods, even ones without consistent energies, succeed here.
370 : ! They'll fail in actual integrator if needed
371 : ! consistent_energies=.FALSE. by default
372 1674 : CALL force_env_calc_energy_force(force_env, calc_force=.TRUE.)
373 : END IF
374 :
375 1748 : IF (ASSOCIATED(force_env%qs_env)) THEN
376 600 : CALL qs_env_time_update(force_env%qs_env, time, itimes)
377 : END IF
378 : ! Warm-up engines for metadynamics
379 1748 : IF (ASSOCIATED(force_env%meta_env)) THEN
380 : ! Setup stuff for plumed if needed
381 148 : IF (force_env%meta_env%use_plumed .EQV. .TRUE.) THEN
382 2 : CALL metadyn_initialise_plumed(force_env, simpar, itimes)
383 : ELSE
384 146 : IF (force_env%meta_env%langevin) THEN
385 4 : CALL create_wiener_process_cv(force_env%meta_env)
386 : END IF
387 146 : IF (force_env%meta_env%well_tempered) THEN
388 2 : force_env%meta_env%wttemperature = simpar%temp_ext
389 2 : IF (force_env%meta_env%wtgamma > EPSILON(1._dp)) THEN
390 0 : dummy = force_env%meta_env%wttemperature*(force_env%meta_env%wtgamma - 1._dp)
391 0 : IF (force_env%meta_env%delta_t > EPSILON(1._dp)) THEN
392 0 : check = ABS(force_env%meta_env%delta_t - dummy) < 1.E+3_dp*EPSILON(1._dp)
393 0 : IF (.NOT. check) &
394 : CALL cp_abort(__LOCATION__, &
395 : "Inconsistency between DELTA_T and WTGAMMA (both specified):"// &
396 0 : " please, verify that DELTA_T=(WTGAMMA-1)*TEMPERATURE")
397 : ELSE
398 0 : force_env%meta_env%delta_t = dummy
399 : END IF
400 : ELSE
401 : force_env%meta_env%wtgamma = 1._dp &
402 2 : + force_env%meta_env%delta_t/force_env%meta_env%wttemperature
403 : END IF
404 2 : force_env%meta_env%invdt = 1._dp/force_env%meta_env%delta_t
405 : END IF
406 146 : CALL metadyn_forces(force_env)
407 146 : CALL metadyn_write_colvar(force_env)
408 : END IF
409 : END IF
410 :
411 1748 : IF (simpar%do_respa) THEN
412 : CALL force_env_calc_energy_force(force_env%sub_force_env(1)%force_env, &
413 6 : calc_force=.TRUE.)
414 : END IF
415 :
416 1748 : CALL force_env_get(force_env, subsys=subsys)
417 :
418 : CALL cp_subsys_get(subsys, atomic_kinds=atomic_kinds, local_particles=local_particles, &
419 1748 : particles=particles, virial=virial)
420 :
421 : CALL virial_evaluate(atomic_kinds%els, particles%els, local_particles, &
422 1748 : virial, force_env%para_env)
423 :
424 1748 : CALL md_energy(md_env, md_ener)
425 1748 : CALL md_write_output(md_env) !inits the print env at itimes == 0 also writes trajectories
426 1748 : md_stride = 1
427 : ELSE
428 38 : CALL get_md_env(md_env, reftraj=reftraj)
429 38 : CALL initialize_reftraj(reftraj, reftraj_section, md_env)
430 38 : itimes = reftraj%info%first_snapshot - 1
431 38 : md_stride = reftraj%info%stride
432 38 : IF (ASSOCIATED(force_env%meta_env)) THEN
433 4 : IF (force_env%meta_env%use_plumed .EQV. .TRUE.) THEN
434 0 : CALL metadyn_initialise_plumed(force_env, simpar, itimes)
435 : END IF
436 : END IF
437 : END IF
438 :
439 : CALL cp_print_key_finished_output(simpar%info_constraint, logger, &
440 1786 : constraint_section, "CONSTRAINT_INFO")
441 : CALL cp_print_key_finished_output(simpar%lagrange_multipliers, logger, &
442 1786 : constraint_section, "LAGRANGE_MULTIPLIERS")
443 :
444 : ! if we need the initial kinetic energy for Hybrid Monte Carlo
445 1786 : IF (PRESENT(hmc_e_initial)) hmc_e_initial = md_ener%ekin
446 :
447 1786 : IF (itimes >= simpar%max_steps) CALL cp_abort(__LOCATION__, &
448 0 : "maximum step number smaller than initial step value")
449 :
450 : ! Real MD Loop
451 44037 : DO istep = 1, simpar%nsteps, md_stride
452 : ! Increase counters
453 42299 : itimes = itimes + 1
454 42299 : time = time + simpar%dt
455 : !needed when electric field fields are applied
456 42299 : IF (ASSOCIATED(force_env%qs_env)) THEN
457 3222 : CALL qs_env_time_update(force_env%qs_env, time, itimes)
458 : END IF
459 42299 : IF (ehrenfest_md) force_env%qs_env%rtp%istep = istep
460 :
461 42299 : IF (.NOT. logger%iter_info%last_iter(logger%iter_info%n_rlevel)) THEN
462 42299 : CALL cp_iterate(logger%iter_info, last=(istep == simpar%nsteps), iter_nr=itimes)
463 : ELSE
464 0 : CALL cp_iterate(logger%iter_info, last=.TRUE., iter_nr=itimes)
465 : END IF
466 :
467 : ! Open possible Shake output units
468 : simpar%info_constraint = cp_print_key_unit_nr(logger, constraint_section, "CONSTRAINT_INFO", &
469 42299 : extension=".shakeLog", log_filename=.FALSE.)
470 : simpar%lagrange_multipliers = cp_print_key_unit_nr( &
471 : logger, constraint_section, &
472 42299 : "LAGRANGE_MULTIPLIERS", extension=".LagrangeMultLog", log_filename=.FALSE.)
473 : simpar%dump_lm = BTEST(cp_print_key_should_output(logger%iter_info, constraint_section, &
474 42299 : "LAGRANGE_MULTIPLIERS"), cp_p_file)
475 :
476 : ! Velocity Verlet Integrator
477 42299 : CALL velocity_verlet(md_env, globenv)
478 :
479 : ! Close Shake output if requested...
480 : CALL cp_print_key_finished_output(simpar%info_constraint, logger, &
481 42299 : constraint_section, "CONSTRAINT_INFO")
482 : CALL cp_print_key_finished_output(simpar%lagrange_multipliers, logger, &
483 42299 : constraint_section, "LAGRANGE_MULTIPLIERS")
484 :
485 : ! Free Energy calculation
486 42299 : CALL free_energy_evaluate(md_env, should_stop, free_energy_section)
487 :
488 42299 : IF (should_stop) EXIT
489 :
490 : ! Test for <PROJECT_NAME>.EXIT_MD or for WALL_TIME to exit
491 : ! Default:
492 : ! IF so we don't overwrite the restart or append to the trajectory
493 : ! because the execution could in principle stop inside the SCF where energy
494 : ! and forces are not converged.
495 : ! But:
496 : ! You can force to print the last step (for example if the method used
497 : ! to compute energy and forces is not SCF based) activating the print_key
498 : ! MOTION%MD%PRINT%FORCE_LAST.
499 42299 : CALL external_control(should_stop, "MD", globenv=globenv)
500 :
501 : !check if upper bound of total steps has been reached
502 42299 : IF (.NOT. (istep == simpar%nsteps) .AND. logger%iter_info%last_iter(logger%iter_info%n_rlevel)) should_stop = .TRUE.
503 42299 : IF (itimes >= simpar%max_steps) should_stop = .TRUE.
504 :
505 : ! call external hook e.g. from global optimization
506 42299 : IF (PRESENT(mdctrl)) &
507 4333 : CALL mdctrl_callback(mdctrl, md_env, should_stop)
508 :
509 42299 : IF (should_stop) THEN
510 48 : CALL cp_iterate(logger%iter_info, last=.TRUE., iter_nr=itimes)
511 : !In Ehrenfest molecular dynamics the external control is only checked after a converged propagation
512 : !The restart needs to be written in order to be consistent with the mos/density matrix for the restart
513 48 : IF (run_type_id == ehrenfest) THEN
514 2 : CALL md_output(md_env, md_section, force_env%root_section, .FALSE.)
515 : ELSE
516 46 : CALL md_output(md_env, md_section, force_env%root_section, should_stop)
517 : END IF
518 : EXIT
519 : END IF
520 :
521 42251 : IF (simpar%ensemble /= reftraj_ensemble) THEN
522 41963 : CALL md_energy(md_env, md_ener)
523 41963 : IF (simpar%do_thermal_region) THEN ! Optionally update expected temperature for each region
524 96 : CALL get_md_env(md_env, thermal_regions=thermal_regions)
525 96 : CALL update_thermal_regions_temp_expected(itimes, thermal_regions)
526 : END IF
527 41963 : CALL temperature_control(simpar, md_env, md_ener, force_env, logger)
528 41963 : CALL comvel_control(md_ener, force_env, md_section, logger)
529 41963 : CALL angvel_control(md_ener, force_env, md_section, logger)
530 : ELSE
531 288 : CALL md_ener_reftraj(md_env, md_ener)
532 : END IF
533 :
534 42251 : time_iter_stop = m_walltime()
535 42251 : used_time = time_iter_stop - time_iter_start
536 42251 : time_iter_start = time_iter_stop
537 :
538 42251 : CALL md_output(md_env, md_section, force_env%root_section, should_stop)
539 128587 : IF (simpar%ensemble == reftraj_ensemble) THEN
540 288 : CALL write_output_reftraj(md_env)
541 : END IF
542 : END DO
543 :
544 : ! if we need the final kinetic energy for Hybrid Monte Carlo
545 1786 : IF (PRESENT(hmc_e_final)) hmc_e_final = md_ener%ekin
546 :
547 : ! Remove the iteration level
548 1786 : CALL cp_rm_iter_level(logger%iter_info, "MD")
549 :
550 : ! Clean up PLUMED
551 1786 : IF (ASSOCIATED(force_env%meta_env)) THEN
552 152 : IF (force_env%meta_env%use_plumed .EQV. .TRUE.) THEN
553 2 : CALL metadyn_finalise_plumed()
554 : END IF
555 : END IF
556 :
557 : ! Deallocate Thermostats and Barostats
558 1786 : CALL release_simpar_type(simpar)
559 1786 : CALL timestop(handle)
560 :
561 1786 : END SUBROUTINE qs_mol_dyn_low
562 :
563 : END MODULE md_run
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