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md_energies.F
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1 !--------------------------------------------------------------------------------------------------!
2 ! CP2K: A general program to perform molecular dynamics simulations !
3 ! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
4 ! !
5 ! SPDX-License-Identifier: GPL-2.0-or-later !
6 !--------------------------------------------------------------------------------------------------!
7 
8 ! **************************************************************************************************
9 !> \brief prints all energy info per timestep to the screen or to
10 !> user defined output files
11 !> \author Joost VandeVondele (copy from md_fist_energies)
12 !>
13 !> \par History
14 !> - New MD data are appended to the old data (15.09.2003,MK)
15 ! **************************************************************************************************
16 MODULE md_energies
17  USE atomic_kind_list_types, ONLY: atomic_kind_list_type
18  USE atomic_kind_types, ONLY: atomic_kind_type,&
19  get_atomic_kind_set
20  USE averages_types, ONLY: average_quantities_type,&
21  compute_averages
22  USE barostat_types, ONLY: barostat_type
23  USE barostat_utils, ONLY: print_barostat_status
24  USE cell_types, ONLY: cell_type,&
25  get_cell
26  USE cp_log_handling, ONLY: cp_get_default_logger,&
27  cp_logger_type,&
28  cp_to_string
29  USE cp_output_handling, ONLY: cp_p_file,&
30  cp_print_key_finished_output,&
31  cp_print_key_should_output,&
32  cp_print_key_unit_nr
33  USE cp_subsys_types, ONLY: cp_subsys_get,&
34  cp_subsys_type
35  USE cp_units, ONLY: cp_unit_from_cp2k
36  USE force_env_types, ONLY: force_env_get,&
37  force_env_type,&
38  use_mixed_force
39  USE input_constants, ONLY: npe_f_ensemble,&
40  npe_i_ensemble,&
41  nph_uniaxial_damped_ensemble,&
42  nph_uniaxial_ensemble,&
43  npt_f_ensemble,&
44  npt_i_ensemble,&
45  npt_ia_ensemble,&
46  reftraj_ensemble
47  USE input_cp2k_md, ONLY: create_md_section
48  USE input_enumeration_types, ONLY: enumeration_type
49  USE input_keyword_types, ONLY: keyword_get,&
50  keyword_type
51  USE input_section_types, ONLY: section_get_keyword,&
52  section_release,&
53  section_type,&
54  section_vals_get_subs_vals,&
55  section_vals_type,&
56  section_vals_val_get
57  USE kinds, ONLY: default_string_length,&
58  dp,&
59  int_8
60  USE machine, ONLY: m_flush,&
61  m_memory,&
62  m_memory_max
63  USE md_conserved_quantities, ONLY: calc_nfree_qm,&
64  compute_conserved_quantity
65  USE md_ener_types, ONLY: md_ener_type,&
66  zero_md_ener
67  USE md_environment_types, ONLY: get_md_env,&
68  md_environment_type,&
69  set_md_env
70  USE message_passing, ONLY: mp_para_env_type
71  USE motion_utils, ONLY: write_simulation_cell,&
72  write_stress_tensor,&
73  write_trajectory
74  USE particle_list_types, ONLY: particle_list_type
75  USE particle_methods, ONLY: write_structure_data
76  USE physcon, ONLY: angstrom,&
77  femtoseconds,&
78  kelvin
79  USE qmmm_types, ONLY: qmmm_env_type
80  USE qs_linres_polar_utils, ONLY: write_polarisability_tensor
81  USE reftraj_types, ONLY: reftraj_eval_none,&
82  reftraj_type
83  USE simpar_types, ONLY: simpar_type
84  USE thermal_region_types, ONLY: thermal_regions_type
85  USE thermal_region_utils, ONLY: print_thermal_regions_temperature
86  USE thermostat_types, ONLY: thermostats_type
87  USE thermostat_utils, ONLY: print_thermostats_status
88  USE virial_types, ONLY: virial_type
89 #include "../base/base_uses.f90"
90 
91  IMPLICIT NONE
92 
93  PRIVATE
94 
95  CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'md_energies'
96 
97  PUBLIC :: initialize_md_ener, &
98  md_energy, &
99  md_ener_reftraj, &
100  md_write_output, &
101  sample_memory
102 
103 CONTAINS
104 
105 ! **************************************************************************************************
106 !> \brief ...
107 !> \param md_ener ...
108 !> \param force_env ...
109 !> \param simpar ...
110 !> \par History
111 !> - 10-2007 created
112 !> \author MI
113 ! **************************************************************************************************
114  SUBROUTINE initialize_md_ener(md_ener, force_env, simpar)
115 
116  TYPE(md_ener_type), POINTER :: md_ener
117  TYPE(force_env_type), POINTER :: force_env
118  TYPE(simpar_type), POINTER :: simpar
119 
120  INTEGER :: nkind
121  LOGICAL :: shell_adiabatic
122  TYPE(atomic_kind_list_type), POINTER :: atomic_kinds
123  TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
124  TYPE(cp_subsys_type), POINTER :: subsys
125  TYPE(particle_list_type), POINTER :: particles, shell_particles
126 
127  NULLIFY (subsys)
128  NULLIFY (atomic_kinds, atomic_kind_set, particles, shell_particles)
129 
130  cpassert(ASSOCIATED(md_ener))
131  cpassert(ASSOCIATED(force_env))
132 
133  CALL force_env_get(force_env, subsys=subsys)
134  CALL cp_subsys_get(subsys, atomic_kinds=atomic_kinds, particles=particles, &
135  shell_particles=shell_particles)
136  atomic_kind_set => atomic_kinds%els
137  nkind = SIZE(atomic_kind_set)
138  CALL get_atomic_kind_set(atomic_kind_set=atomic_kind_set, &
139  shell_adiabatic=shell_adiabatic)
140 
141  md_ener%nfree = simpar%nfree
142  md_ener%nfree_shell = -huge(0)
143 
144  IF (shell_adiabatic) THEN
145  md_ener%nfree_shell = 3*(shell_particles%n_els)
146  END IF
147 
148  IF (simpar%temperature_per_kind) THEN
149  ALLOCATE (md_ener%temp_kind(nkind))
150  ALLOCATE (md_ener%ekin_kind(nkind))
151  ALLOCATE (md_ener%nfree_kind(nkind))
152  md_ener%nfree_kind = 0
153 
154  IF (shell_adiabatic) THEN
155  ALLOCATE (md_ener%temp_shell_kind(nkind))
156  ALLOCATE (md_ener%ekin_shell_kind(nkind))
157  ALLOCATE (md_ener%nfree_shell_kind(nkind))
158  md_ener%nfree_shell_kind = 0
159  END IF
160 
161  END IF
162  CALL zero_md_ener(md_ener, tkind=simpar%temperature_per_kind, &
163  tshell=shell_adiabatic)
164  md_ener%epot = 0.0_dp
165 
166  END SUBROUTINE initialize_md_ener
167 
168 ! **************************************************************************************************
169 !> \brief ...
170 !> \param md_env ...
171 !> \param md_ener ...
172 !> \par History
173 !> - 10-2007 created
174 !> \author MI
175 ! **************************************************************************************************
176  SUBROUTINE md_energy(md_env, md_ener)
177 
178  TYPE(md_environment_type), POINTER :: md_env
179  TYPE(md_ener_type), POINTER :: md_ener
180 
181  INTEGER :: natom
182  LOGICAL :: shell_adiabatic, tkind, tshell
183  TYPE(atomic_kind_list_type), POINTER :: atomic_kinds
184  TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
185  TYPE(cp_subsys_type), POINTER :: subsys
186  TYPE(force_env_type), POINTER :: force_env
187  TYPE(particle_list_type), POINTER :: particles
188  TYPE(simpar_type), POINTER :: simpar
189 
190  NULLIFY (atomic_kinds, atomic_kind_set, force_env, &
191  particles, subsys, simpar)
192  CALL get_md_env(md_env=md_env, force_env=force_env, &
193  simpar=simpar)
194 
195  CALL force_env_get(force_env, &
196  potential_energy=md_ener%epot, subsys=subsys)
197 
198  CALL cp_subsys_get(subsys, atomic_kinds=atomic_kinds)
199  atomic_kind_set => atomic_kinds%els
200  CALL get_atomic_kind_set(atomic_kind_set=atomic_kind_set, &
201  shell_adiabatic=shell_adiabatic)
202 
203  tkind = simpar%temperature_per_kind
204  tshell = shell_adiabatic
205 
206  CALL cp_subsys_get(subsys, particles=particles)
207  natom = particles%n_els
208 
209  CALL compute_conserved_quantity(md_env, md_ener, tkind=tkind, &
210  tshell=tshell, natom=natom)
211 
212  END SUBROUTINE md_energy
213 
214 ! **************************************************************************************************
215 !> \brief ...
216 !> \param md_env ...
217 !> \param md_ener ...
218 !> \par History
219 !> - 10.2007 created
220 !> \author MI
221 ! **************************************************************************************************
222  SUBROUTINE md_ener_reftraj(md_env, md_ener)
223  TYPE(md_environment_type), POINTER :: md_env
224  TYPE(md_ener_type), POINTER :: md_ener
225 
226  TYPE(force_env_type), POINTER :: force_env
227  TYPE(reftraj_type), POINTER :: reftraj
228 
229  CALL zero_md_ener(md_ener, tkind=.false., tshell=.false.)
230  CALL get_md_env(md_env=md_env, force_env=force_env, reftraj=reftraj)
231 
232  IF (reftraj%info%eval /= reftraj_eval_none) THEN
233  CALL force_env_get(force_env, potential_energy=md_ener%epot)
234  ELSE
235  md_ener%epot = reftraj%epot
236  md_ener%delta_epot = (reftraj%epot - reftraj%epot0)/real(reftraj%natom, kind=dp)*kelvin
237  END IF
238 
239  END SUBROUTINE md_ener_reftraj
240 
241 ! **************************************************************************************************
242 !> \brief This routine computes the conserved quantity, temperature
243 !> and things like that and prints them out
244 !> \param md_env ...
245 !> \par History
246 !> - New MD data are appended to the old data (15.09.2003,MK)
247 !> - 02.2008 - Teodoro Laino [tlaino] - University of Zurich
248 !> Cleaning code and collecting the many commons routines..
249 !> \author CJM
250 ! **************************************************************************************************
251  SUBROUTINE md_write_output(md_env)
252 
253  TYPE(md_environment_type), POINTER :: md_env
254 
255  CHARACTER(len=*), PARAMETER :: routinen = 'md_write_output'
256 
257  CHARACTER(LEN=default_string_length) :: fmd, my_act, my_pos
258  INTEGER :: ene, ener_mix, handle, i, nat, nkind, &
259  shene, tempkind, trsl
260  INTEGER(KIND=int_8) :: max_memory
261  INTEGER, POINTER :: itimes
262  LOGICAL :: init, is_mixed, new_file, print_memory, &
263  qmmm, shell_adiabatic, shell_present
264  REAL(dp) :: abc(3), cell_angle(3), dt, econs, &
265  pv_scalar, pv_xx, pv_xx_nc
266  REAL(kind=dp) :: harm_shell, hugoniot
267  REAL(kind=dp), POINTER :: time, used_time
268  TYPE(atomic_kind_list_type), POINTER :: atomic_kinds
269  TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
270  TYPE(average_quantities_type), POINTER :: averages
271  TYPE(barostat_type), POINTER :: barostat
272  TYPE(cell_type), POINTER :: cell
273  TYPE(cp_logger_type), POINTER :: logger
274  TYPE(cp_subsys_type), POINTER :: subsys
275  TYPE(force_env_type), POINTER :: force_env
276  TYPE(md_ener_type), POINTER :: md_ener
277  TYPE(mp_para_env_type), POINTER :: para_env
278  TYPE(particle_list_type), POINTER :: core_particles, particles, &
279  shell_particles
280  TYPE(qmmm_env_type), POINTER :: qmmm_env
281  TYPE(reftraj_type), POINTER :: reftraj
282  TYPE(section_vals_type), POINTER :: motion_section, print_key, root_section
283  TYPE(simpar_type), POINTER :: simpar
284  TYPE(thermal_regions_type), POINTER :: thermal_regions
285  TYPE(thermostats_type), POINTER :: thermostats
286  TYPE(virial_type), POINTER :: virial
287 
288  NULLIFY (logger)
289  logger => cp_get_default_logger()
290  CALL timeset(routinen, handle)
291 
292  ! Zeroing
293  hugoniot = 0.0_dp
294  econs = 0.0_dp
295  shell_adiabatic = .false.
296  shell_present = .false.
297  NULLIFY (motion_section, atomic_kinds, atomic_kind_set, cell, subsys, &
298  force_env, md_ener, qmmm_env, reftraj, core_particles, particles, &
299  shell_particles, print_key, root_section, simpar, virial, &
300  thermostats, thermal_regions)
301 
302  CALL get_md_env(md_env=md_env, itimes=itimes, t=time, used_time=used_time, &
303  simpar=simpar, force_env=force_env, init=init, md_ener=md_ener, &
304  reftraj=reftraj, thermostats=thermostats, barostat=barostat, &
305  para_env=para_env, averages=averages, thermal_regions=thermal_regions)
306 
307  root_section => force_env%root_section
308  motion_section => section_vals_get_subs_vals(root_section, "MOTION")
309 
310  CALL force_env_get(force_env, cell=cell, subsys=subsys, qmmm_env=qmmm_env)
311 
312  qmmm = calc_nfree_qm(md_env, md_ener) > 0
313  is_mixed = (force_env%in_use == use_mixed_force)
314 
315  CALL cp_subsys_get(subsys, particles=particles, virial=virial)
316  nat = particles%n_els
317  dt = simpar%dt*simpar%dt_fact
318 
319  ! Computing the scalar pressure
320  IF (virial%pv_availability) THEN
321  pv_scalar = 0._dp
322  DO i = 1, 3
323  pv_scalar = pv_scalar + virial%pv_total(i, i)
324  END DO
325  pv_scalar = pv_scalar/3._dp/cell%deth
326  pv_scalar = cp_unit_from_cp2k(pv_scalar, "bar")
327  pv_xx_nc = virial%pv_total(1, 1)/cell%deth
328  pv_xx = cp_unit_from_cp2k(virial%pv_total(1, 1)/cell%deth, "bar")
329  END IF
330 
331  CALL cp_subsys_get(subsys, atomic_kinds=atomic_kinds)
332  atomic_kind_set => atomic_kinds%els
333  CALL get_atomic_kind_set(atomic_kind_set=atomic_kind_set, &
334  shell_present=shell_present, &
335  shell_adiabatic=shell_adiabatic)
336 
337  CALL get_cell(cell, abc=abc, alpha=cell_angle(3), beta=cell_angle(2), gamma=cell_angle(1))
338 
339  ! Determine POS and ACT for I/O
340  my_pos = "APPEND"
341  my_act = "WRITE"
342  IF (init .AND. (itimes == 0)) THEN
343  my_pos = "REWIND"
344  my_act = "WRITE"
345  END IF
346 
347  ! In case of REFTRAJ ensemble the POS is determined differently..
348  ! according the REFTRAJ counter
349  IF (simpar%ensemble == reftraj_ensemble) THEN
350  IF ((reftraj%isnap == reftraj%info%first_snapshot)) THEN
351  my_pos = "REWIND"
352  END IF
353  END IF
354 
355  ! Performing protocol relevant to the first step of an MD run
356  IF (init) THEN
357  ! Computing the Hugoniot for NPH calculations
358  IF (simpar%ensemble == nph_uniaxial_ensemble .OR. &
359  simpar%ensemble == nph_uniaxial_damped_ensemble) THEN
360  IF (simpar%e0 == 0._dp) simpar%e0 = md_ener%epot + md_ener%ekin
361  hugoniot = md_ener%epot + md_ener%ekin - simpar%e0 - 0.5_dp*(pv_xx_nc + simpar%p0)* &
362  (simpar%v0 - cell%deth)
363  END IF
364 
365  IF (simpar%ensemble == reftraj_ensemble) reftraj%init = init
366  ELSE
367  ! Performing protocol for anything beyond the first step of MD
368  IF (simpar%ensemble == nph_uniaxial_ensemble .OR. simpar%ensemble == nph_uniaxial_damped_ensemble) THEN
369  hugoniot = md_ener%epot + md_ener%ekin - simpar%e0 - 0.5_dp*(pv_xx_nc + simpar%p0)* &
370  (simpar%v0 - cell%deth)
371  END IF
372 
373  IF (simpar%ensemble == reftraj_ensemble) THEN
374  time = reftraj%time
375  econs = md_ener%delta_epot
376  itimes = reftraj%itimes
377  ELSE
378  econs = md_ener%delta_cons
379  END IF
380 
381  ! Compute average quantities
382  CALL compute_averages(averages, force_env, md_ener, cell, virial, pv_scalar, &
383  pv_xx, used_time, hugoniot, abc, cell_angle, nat, itimes, time, my_pos, &
384  my_act)
385  END IF
386 
387  ! Sample memory, if requested
388  CALL section_vals_val_get(motion_section, "PRINT%MEMORY_INFO", l_val=print_memory)
389  max_memory = 0
390  IF (print_memory) THEN
391  max_memory = sample_memory(para_env)
392  END IF
393 
394  ! Print md information
395  CALL md_write_info_low(simpar, md_ener, qmmm, virial, reftraj, cell, abc, &
396  cell_angle, itimes, dt, time, used_time, averages, econs, pv_scalar, pv_xx, &
397  hugoniot, nat, init, logger, motion_section, my_pos, my_act, max_memory)
398 
399  ! Real Output driven by the PRINT sections
400  IF ((.NOT. init) .OR. (itimes == 0) .OR. simpar%ensemble == reftraj_ensemble) THEN
401  ! Print Energy
402  ene = cp_print_key_unit_nr(logger, motion_section, "MD%PRINT%ENERGY", &
403  extension=".ener", file_position=my_pos, file_action=my_act, is_new_file=new_file)
404  IF (ene > 0) THEN
405  IF (new_file) THEN
406  ! Please change also the corresponding format explanation below
407  ! keep the constant of motion the true constant of motion !
408  WRITE (ene, '("#",5X,A,10X,A,8X,A,10X,A,12X,A,2(8X,A))') "Step Nr.", "Time[fs]", "Kin.[a.u.]", "Temp[K]", &
409  "Pot.[a.u.]", "Cons Qty[a.u.]", "UsedTime[s]"
410  END IF
411  WRITE (ene, "(I10,F20.6,F20.9,F20.9,F20.9,F20.9,F20.9)") &
412  itimes, time*femtoseconds, md_ener%ekin, md_ener%temp_part, md_ener%epot, md_ener%constant, used_time
413  CALL m_flush(ene)
414  END IF
415  CALL cp_print_key_finished_output(ene, logger, motion_section, "MD%PRINT%ENERGY")
416 
417  ! Possibly Print MIXED Energy
418  IF (is_mixed) THEN
419  ener_mix = cp_print_key_unit_nr(logger, motion_section, "PRINT%MIXED_ENERGIES", &
420  extension=".ener", file_position=my_pos, file_action=my_act, &
421  middle_name="mix")
422  IF (ener_mix > 0) THEN
423  WRITE (ener_mix, "(I8,F12.3,F20.9,"//cp_to_string(SIZE(force_env%mixed_env%energies))//"F20.9,F20.9)") &
424  itimes, time*femtoseconds, md_ener%epot, force_env%mixed_env%energies, md_ener%constant
425  CALL m_flush(ener_mix)
426  END IF
427  CALL cp_print_key_finished_output(ener_mix, logger, motion_section, "PRINT%MIXED_ENERGIES")
428  END IF
429 
430  ! Print QMMM translation vector if requested
431  IF (qmmm) THEN
432  trsl = cp_print_key_unit_nr(logger, motion_section, "PRINT%TRANSLATION_VECTOR", &
433  extension=".translation", middle_name="qmmm")
434  IF (trsl > 0) THEN
435  WRITE (trsl, '(I10,3F15.10)') itimes, qmmm_env%qm%transl_v
436  END IF
437  CALL cp_print_key_finished_output(trsl, logger, motion_section, &
438  "PRINT%TRANSLATION_VECTOR")
439  END IF
440 
441  ! Write Structure data
442  CALL write_structure_data(particles%els, cell, motion_section)
443 
444  ! Print Coordinates
445  CALL write_trajectory(force_env, root_section, itimes, time*femtoseconds, dt*femtoseconds, md_ener%epot, &
446  pos=my_pos, act=my_act, extended_xmol_title=.true.)
447 
448  ! Print Velocities
449  CALL write_trajectory(force_env, root_section, itimes, time*femtoseconds, dt*femtoseconds, md_ener%epot, &
450  "VELOCITIES", my_pos, my_act, middle_name="vel", extended_xmol_title=.true.)
451 
452  ! Print Force
453  CALL write_trajectory(force_env, root_section, itimes, time*femtoseconds, dt*femtoseconds, md_ener%epot, &
454  "FORCES", my_pos, my_act, middle_name="frc", extended_xmol_title=.true.)
455 
456  ! Print Force-Mixing labels
457  CALL write_trajectory(force_env, root_section, itimes, time*femtoseconds, dt*femtoseconds, md_ener%epot, &
458  "FORCE_MIXING_LABELS", my_pos, my_act, middle_name="fmlabels", extended_xmol_title=.true.)
459 
460  ! Print Simulation Cell
461  CALL write_simulation_cell(cell, motion_section, itimes, time*femtoseconds, my_pos, my_act)
462 
463  ! Print Thermostats status
464  CALL print_thermostats_status(thermostats, para_env, my_pos, my_act, itimes, time)
465 
466  ! Print Barostat status
467  CALL print_barostat_status(barostat, simpar, my_pos, my_act, cell, itimes, time)
468 
469  ! Print Stress Tensor
470  CALL write_stress_tensor(virial, cell, motion_section, itimes, time*femtoseconds, my_pos, my_act)
471 
472  ! Print Polarisability Tensor
473  IF (ASSOCIATED(force_env%qs_env)) THEN
474  CALL write_polarisability_tensor(force_env, motion_section, itimes, time*femtoseconds, my_pos, my_act)
475  END IF
476 
477  ! Temperature per Kinds
478  IF (simpar%temperature_per_kind) THEN
479  tempkind = cp_print_key_unit_nr(logger, motion_section, "MD%PRINT%TEMP_KIND", &
480  extension=".temp", file_position=my_pos, file_action=my_act)
481  IF (tempkind > 0) THEN
482  nkind = SIZE(md_ener%temp_kind)
483  fmd = "(I10,F20.3,"//trim(adjustl(cp_to_string(nkind)))//"F20.9)"
484  fmd = trim(fmd)
485  WRITE (tempkind, fmd) itimes, time*femtoseconds, md_ener%temp_kind(1:nkind)
486  CALL m_flush(tempkind)
487  END IF
488  CALL cp_print_key_finished_output(tempkind, logger, motion_section, "MD%PRINT%TEMP_KIND")
489  ELSE
490  print_key => section_vals_get_subs_vals(motion_section, "MD%PRINT%TEMP_KIND")
491  IF (btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) &
492  CALL cp_warn(__location__, &
493  "The print_key MD%PRINT%TEMP_KIND has been activated but the "// &
494  "calculation of the temperature per kind has not been requested. "// &
495  "Please switch on the keyword MD%TEMP_KIND.")
496  END IF
497  !Thermal Region
498  CALL print_thermal_regions_temperature(thermal_regions, itimes, time*femtoseconds, my_pos, my_act)
499 
500  ! Core/Shell Model
501  IF (shell_present) THEN
502  CALL force_env_get(force_env, harmonic_shell=harm_shell)
503  CALL cp_subsys_get(subsys, shell_particles=shell_particles, core_particles=core_particles)
504 
505  ! Print Shell Energy
506  shene = cp_print_key_unit_nr(logger, motion_section, "MD%PRINT%SHELL_ENERGY", &
507  extension=".shener", file_position=my_pos, file_action=my_act, &
508  file_form="FORMATTED", is_new_file=new_file)
509  IF (shene > 0) THEN
510  IF (new_file) THEN
511  WRITE (shene, '("#",3X,A,3X,A,3X,3(5X,A,5X))') "Step Nr.", "Time[fs]", "Kin.[a.u.]", &
512  "Temp.[K]", "Pot.[a.u.]"
513  END IF
514 
515  WRITE (shene, "(I8,F12.3,F20.9,F20.9,F20.9,F20.9 )") &
516  itimes, time*femtoseconds, md_ener%ekin_shell, md_ener%temp_shell, harm_shell
517  CALL m_flush(shene)
518  END IF
519  CALL cp_print_key_finished_output(shene, logger, motion_section, "MD%PRINT%SHELL_ENERGY")
520 
521  ! Print Shell Coordinates
522  CALL write_trajectory(force_env, root_section, itimes, time*femtoseconds, dt*femtoseconds, md_ener%epot, &
523  "SHELL_TRAJECTORY", my_pos, my_act, "shpos", shell_particles, extended_xmol_title=.true.)
524 
525  IF (shell_adiabatic) THEN
526  ! Print Shell Velocities
527  CALL write_trajectory(force_env, root_section, itimes, time*femtoseconds, dt*femtoseconds, md_ener%epot, &
528  "SHELL_VELOCITIES", my_pos, my_act, "shvel", shell_particles, extended_xmol_title=.true.)
529 
530  ! Print Shell Forces
531  CALL write_trajectory(force_env, root_section, itimes, time*femtoseconds, dt*femtoseconds, md_ener%epot, &
532  "SHELL_FORCES", my_pos, my_act, "shfrc", shell_particles, extended_xmol_title=.true.)
533 
534  ! Print Core Coordinates
535  CALL write_trajectory(force_env, root_section, itimes, time*femtoseconds, dt*femtoseconds, md_ener%epot, &
536  "CORE_TRAJECTORY", my_pos, my_act, "copos", core_particles, extended_xmol_title=.true.)
537 
538  ! Print Core Velocities
539  CALL write_trajectory(force_env, root_section, itimes, time*femtoseconds, dt*femtoseconds, md_ener%epot, &
540  "CORE_VELOCITIES", my_pos, my_act, "covel", core_particles, extended_xmol_title=.true.)
541 
542  ! Print Core Forces
543  CALL write_trajectory(force_env, root_section, itimes, time*femtoseconds, dt*femtoseconds, md_ener%epot, &
544  "CORE_FORCES", my_pos, my_act, "cofrc", core_particles, extended_xmol_title=.true.)
545 
546  ! Temperature per Kinds
547  IF (simpar%temperature_per_kind) THEN
548  tempkind = cp_print_key_unit_nr(logger, motion_section, "MD%PRINT%TEMP_SHELL_KIND", &
549  extension=".shtemp", file_position=my_pos, file_action=my_act)
550  IF (tempkind > 0) THEN
551  nkind = SIZE(md_ener%temp_shell_kind)
552  fmd = "(I10,F20.3,"//trim(adjustl(cp_to_string(nkind)))//"F20.9)"
553  fmd = trim(fmd)
554  WRITE (tempkind, fmd) itimes, time*femtoseconds, md_ener%temp_shell_kind(1:nkind)
555  CALL m_flush(tempkind)
556  END IF
557  CALL cp_print_key_finished_output(tempkind, logger, motion_section, &
558  "MD%PRINT%TEMP_SHELL_KIND")
559  ELSE
560  print_key => section_vals_get_subs_vals(motion_section, "MD%PRINT%TEMP_SHELL_KIND")
561  IF (btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) &
562  CALL cp_warn(__location__, &
563  "The print_key MD%PRINT%TEMP_SHELL_KIND has been activated but the "// &
564  "calculation of the temperature per kind has not been requested. "// &
565  "Please switch on the keyword MD%TEMP_KIND.")
566  END IF
567  END IF
568  END IF
569  END IF
570  init = .false.
571  CALL set_md_env(md_env, init=init)
572  CALL timestop(handle)
573  END SUBROUTINE md_write_output
574 
575 ! **************************************************************************************************
576 !> \brief This routine prints all basic information during MD steps
577 !> \param simpar ...
578 !> \param md_ener ...
579 !> \param qmmm ...
580 !> \param virial ...
581 !> \param reftraj ...
582 !> \param cell ...
583 !> \param abc ...
584 !> \param cell_angle ...
585 !> \param itimes ...
586 !> \param dt ...
587 !> \param time ...
588 !> \param used_time ...
589 !> \param averages ...
590 !> \param econs ...
591 !> \param pv_scalar ...
592 !> \param pv_xx ...
593 !> \param hugoniot ...
594 !> \param nat ...
595 !> \param init ...
596 !> \param logger ...
597 !> \param motion_section ...
598 !> \param my_pos ...
599 !> \param my_act ...
600 !> \param max_memory ...
601 !> \par History
602 !> - 10.2008 - Teodoro Laino [tlaino] - University of Zurich
603 !> Refactoring: split into an independent routine.
604 !> All output on screen must be included in this function!
605 !> \author CJM
606 ! **************************************************************************************************
607  SUBROUTINE md_write_info_low(simpar, md_ener, qmmm, virial, reftraj, cell, &
608  abc, cell_angle, itimes, dt, time, used_time, averages, econs, pv_scalar, &
609  pv_xx, hugoniot, nat, init, logger, motion_section, my_pos, my_act, &
610  max_memory)
611 
612  TYPE(simpar_type), POINTER :: simpar
613  TYPE(md_ener_type), POINTER :: md_ener
614  LOGICAL, INTENT(IN) :: qmmm
615  TYPE(virial_type), POINTER :: virial
616  TYPE(reftraj_type), POINTER :: reftraj
617  TYPE(cell_type), POINTER :: cell
618  REAL(kind=dp), DIMENSION(3), INTENT(IN) :: abc, cell_angle
619  INTEGER, POINTER :: itimes
620  REAL(kind=dp), INTENT(IN) :: dt
621  REAL(kind=dp), POINTER :: time, used_time
622  TYPE(average_quantities_type), POINTER :: averages
623  REAL(kind=dp), INTENT(IN) :: econs, pv_scalar, pv_xx, hugoniot
624  INTEGER, INTENT(IN) :: nat
625  LOGICAL, INTENT(IN) :: init
626  TYPE(cp_logger_type), POINTER :: logger
627  TYPE(section_vals_type), POINTER :: motion_section
628  CHARACTER(LEN=default_string_length), INTENT(IN) :: my_pos, my_act
629  INTEGER(KIND=int_8), INTENT(IN) :: max_memory
630 
631  INTEGER :: iw
632  TYPE(enumeration_type), POINTER :: enum
633  TYPE(keyword_type), POINTER :: keyword
634  TYPE(section_type), POINTER :: section
635 
636  NULLIFY (enum, keyword, section)
637  ! Print to the screen info about MD
638  iw = cp_print_key_unit_nr(logger, motion_section, "MD%PRINT%PROGRAM_RUN_INFO", &
639  extension=".mdLog", file_position=my_pos, file_action=my_act)
640 
641  ! Performing protocol relevant to the first step of an MD run
642  IF (iw > 0) THEN
643  CALL create_md_section(section)
644  keyword => section_get_keyword(section, "ENSEMBLE")
645  CALL keyword_get(keyword, enum=enum)
646  IF (init) THEN
647  ! Write initial values of quantities of interest
648  WRITE (iw, '(/,T2,A)') 'MD_INI| MD initialization'
649  WRITE (iw, '(T2,A,T61,E20.12)') &
650  'MD_INI| Potential energy [hartree]', md_ener%epot
651  IF (simpar%ensemble /= reftraj_ensemble) THEN
652  IF (.NOT. qmmm) THEN
653  ! NO QM/MM info
654  WRITE (iw, '(T2,A,T61,E20.12)') &
655  'MD_INI| Kinetic energy [hartree]', md_ener%ekin
656  WRITE (iw, '(T2,A,T61,F20.6)') &
657  'MD_INI| Temperature [K]', md_ener%temp_part
658  ELSE
659  WRITE (iw, '(T2,A,T61,E20.12)') &
660  'MD_INI| Total kinetic energy [hartree]', md_ener%ekin, &
661  'MD_INI| QM kinetic energy [hartree]', md_ener%ekin_qm
662  WRITE (iw, '(T2,A,T61,F20.6)') &
663  'MD_INI| Total temperature [K]', md_ener%temp_part, &
664  'MD_INI| QM temperature [K]', md_ener%temp_qm
665  END IF
666  END IF
667  IF ((simpar%ensemble == nph_uniaxial_ensemble) .OR. &
668  (simpar%ensemble == nph_uniaxial_damped_ensemble) .OR. &
669  (simpar%ensemble == npt_i_ensemble) .OR. &
670  (simpar%ensemble == npt_ia_ensemble) .OR. &
671  (simpar%ensemble == npt_f_ensemble) .OR. &
672  (simpar%ensemble == npe_i_ensemble) .OR. &
673  (simpar%ensemble == npe_f_ensemble)) THEN
674  WRITE (iw, '(T2,A,T61,F20.6)') &
675  'MD_INI| Barostat temperature [K]', md_ener%temp_baro
676  END IF
677  IF (virial%pv_availability) THEN
678  WRITE (iw, '(T2,A,T61,ES20.12)') &
679  'MD_INI| Pressure [bar]', pv_scalar
680  END IF
681  IF ((simpar%ensemble == nph_uniaxial_ensemble) .OR. &
682  (simpar%ensemble == nph_uniaxial_damped_ensemble)) THEN
683  WRITE (iw, '(T2,A,T61,ES20.12)') &
684  'MD_INI| Hugoniot constraint [K]', hugoniot
685  END IF
686  IF ((simpar%ensemble == nph_uniaxial_ensemble) .OR. &
687  (simpar%ensemble == nph_uniaxial_damped_ensemble)) THEN
688  WRITE (iw, '(T2,A,T61,E20.12)') &
689  'MD_INI| Total energy [hartree]', simpar%e0
690  END IF
691  WRITE (iw, '(T2,A,T61,ES20.12)') &
692  'MD_INI| Cell volume [bohr^3]', cell%deth
693  WRITE (iw, '(T2,A,T61,ES20.12)') &
694  'MD_INI| Cell volume [ang^3]', cell%deth*angstrom**3
695  WRITE (iw, '(T2,A,T33,3(1X,ES15.8))') &
696  'MD_INI| Cell lengths [bohr]', abc(1:3)
697  WRITE (iw, '(T2,A,T33,3(1X,ES15.8))') &
698  'MD_INI| Cell lengths [ang]', abc(1:3)*angstrom
699  WRITE (iw, '(T2,A,T33,3(1X,ES15.8))') &
700  'MD_INI| Cell angles [deg]', cell_angle(3), cell_angle(2), cell_angle(1)
701  ELSE
702  ! Write seuquential values of quantities of interest
703  WRITE (iw, '(/,T2,A)') 'MD| '//repeat('*', 75)
704 !MK WRITE (iw, '(T2,A,T61,A20)') &
705 !MK 'MD| Ensemble type', ADJUSTR(TRIM(enum_i2c(enum, simpar%ensemble)))
706  WRITE (iw, '(T2,A,T71,I10)') &
707  'MD| Step number', itimes
708  IF (simpar%variable_dt) THEN
709  WRITE (iw, '(T2,A,T61,F20.6)') &
710  'MD| Time step [fs]', dt*femtoseconds
711  END IF
712  WRITE (iw, '(T2,A,T61,F20.6)') &
713  'MD| Time [fs]', time*femtoseconds
714  WRITE (iw, '(T2,A,T61,E20.12)') &
715  'MD| Conserved quantity [hartree]', md_ener%constant
716  WRITE (iw, '(T2,A)') 'MD| '//repeat('-', 75)
717  WRITE (iw, '(T2,A,T47,A,T73,A)') 'MD|', 'Instantaneous', 'Averages'
718  WRITE (iw, '(T2,A,T39,2(1X,F20.6))') &
719  'MD| CPU time per MD step [s]', used_time, averages%avecpu
720  WRITE (iw, '(T2,A,T39,2(1X,E20.12))') &
721  'MD| Energy drift per atom [K] ', econs, averages%econs
722  WRITE (iw, '(T2,A,T39,2(1X,E20.12))') &
723  'MD| Potential energy [hartree]', md_ener%epot, averages%avepot
724  IF (simpar%ensemble /= reftraj_ensemble) THEN
725  IF (.NOT. qmmm) THEN
726  ! No QM/MM info
727  WRITE (iw, '(T2,A,T39,2(1X,E20.12))') &
728  'MD| Kinetic energy [hartree]', md_ener%ekin, averages%avekin
729  WRITE (iw, '(T2,A,T39,2(1X,F20.6))') &
730  'MD| Temperature [K]', md_ener%temp_part, averages%avetemp
731  ELSE
732  WRITE (iw, '(T2,A,T39,2(1X,E20.12))') &
733  'MD| Total kinetic energy [hartree]', md_ener%ekin, averages%avekin
734  WRITE (iw, '(T2,A,T39,2(1X,E20.12))') &
735  'MD| QM kinetic energy [hartree]', md_ener%ekin_qm, averages%avekin_qm
736  WRITE (iw, '(T2,A,T39,2(1X,F20.6))') &
737  'MD| Total temperature [K]', md_ener%temp_part, averages%avetemp
738  WRITE (iw, '(T2,A,T39,2(1X,F20.6))') &
739  'MD| QM temperature [K]', md_ener%temp_qm, averages%avetemp_qm
740  END IF
741  END IF
742  IF (virial%pv_availability) THEN
743  WRITE (iw, '(T2,A,T39,2(1X,ES20.12))') &
744  'MD| Pressure [bar]', pv_scalar, averages%avepress
745  END IF
746  IF ((simpar%ensemble == nph_uniaxial_ensemble) .OR. &
747  (simpar%ensemble == nph_uniaxial_damped_ensemble)) THEN
748  WRITE (iw, '(T2,A,T39,2(1X,ES20.12))') &
749  'MD| P(xx) [bar]', pv_xx, averages%avepxx
750  WRITE (iw, '(T2,A,T39,2(1X,ES20.12))') &
751  'MD| Hugoniot [K]', hugoniot/3.0_dp/nat*kelvin, averages%avehugoniot/3.0_dp/nat*kelvin
752  END IF
753  IF ((simpar%ensemble == nph_uniaxial_ensemble) .OR. &
754  (simpar%ensemble == nph_uniaxial_damped_ensemble) .OR. &
755  (simpar%ensemble == npt_i_ensemble) .OR. &
756  (simpar%ensemble == npt_ia_ensemble) .OR. &
757  (simpar%ensemble == npt_f_ensemble) .OR. &
758  (simpar%ensemble == npe_i_ensemble) .OR. &
759  (simpar%ensemble == npe_f_ensemble)) THEN
760  WRITE (iw, '(T2,A,T39,2(1X,ES20.12))') &
761  'MD| Barostat temperature [K]', md_ener%temp_baro, averages%avetemp_baro
762  WRITE (iw, '(T2,A,T39,2(1X,ES20.12))') &
763  'MD| Cell volume [bohr^3]', cell%deth, averages%avevol
764  WRITE (iw, '(T2,A,T39,2(1X,ES20.12))') &
765  'MD| Cell volume [ang^3]', cell%deth*angstrom**3, averages%avevol*angstrom**3
766  WRITE (iw, '(T2,A)') 'MD| '//repeat('-', 75)
767  WRITE (iw, '(T2,A,T33,3(1X,ES15.8))') &
768  'MD| Cell lengths [bohr]', abc(1:3)
769  WRITE (iw, '(T2,A,T33,3(1X,ES15.8))') &
770  'MD| Cell lengths [ang]', abc(1:3)*angstrom
771  WRITE (iw, '(T2,A,T33,3(1X,ES15.8))') &
772  'MD| Average cell lengths [bohr]', averages%aveca, averages%avecb, averages%avecc
773  WRITE (iw, '(T2,A,T33,3(1X,ES15.8))') &
774  'MD| Average cell lengths [ang]', averages%aveca*angstrom, averages%avecb*angstrom, &
775  averages%avecc*angstrom
776  END IF
777  IF ((simpar%ensemble == npt_f_ensemble) .OR. &
778  (simpar%ensemble == npe_f_ensemble)) THEN
779  WRITE (iw, '(T2,A,T33,3(1X,ES15.8))') &
780  'MD| Cell angles [deg]', cell_angle(3), cell_angle(2), cell_angle(1)
781  WRITE (iw, '(T2,A,T33,3(1X,ES15.8))') &
782  'MD| Average cell angles [deg]', averages%aveal, averages%avebe, averages%avega
783  END IF
784  IF (simpar%ensemble == reftraj_ensemble) THEN
785  IF (reftraj%info%msd) THEN
786  IF (reftraj%msd%msd_kind) THEN
787  WRITE (iw, '(/,T2,A,T51,3F10.5)') &
788  'MD| COM displacement (dx,dy,dz) [bohr]', reftraj%msd%drcom(1:3)
789  END IF
790  END IF
791  END IF
792  WRITE (iw, '(T2,A)') 'MD| '//repeat('*', 75)
793  IF (max_memory .NE. 0) THEN
794  WRITE (iw, '(T2,A,T73,I8)') &
795  'MD| Estimated peak process memory after this step [MiB]', &
796  (max_memory + (1024*1024) - 1)/(1024*1024)
797  END IF
798  END IF
799  END IF
800  CALL section_release(section)
801  CALL cp_print_key_finished_output(iw, logger, motion_section, &
802  "MD%PRINT%PROGRAM_RUN_INFO")
803  END SUBROUTINE md_write_info_low
804 
805 ! **************************************************************************************************
806 !> \brief Samples memory usage
807 !> \param para_env ...
808 !> \return ...
809 !> \note based on what is done in start/cp2k_runs.F
810 ! **************************************************************************************************
811  FUNCTION sample_memory(para_env) RESULT(max_memory)
812  TYPE(mp_para_env_type), POINTER :: para_env
813  INTEGER(KIND=int_8) :: max_memory
814 
815  CALL m_memory()
816  max_memory = m_memory_max
817  CALL para_env%max(max_memory)
818 
819  END FUNCTION sample_memory
820 
821 END MODULE md_energies
atomic_kind_list_types
represent a simple array based list of the given type
Definition: atomic_kind_list_types.F:15
atomic_kind_types
Define the atomic kind types and their sub types.
Definition: atomic_kind_types.F:23
atomic_kind_types::get_atomic_kind_set
subroutine, public get_atomic_kind_set(atomic_kind_set, atom_of_kind, kind_of, natom_of_kind, maxatom, natom, nshell, fist_potential_present, shell_present, shell_adiabatic, shell_check_distance, damping_present)
Get attributes of an atomic kind set.
Definition: atomic_kind_types.F:223
averages_types
Handles the type to compute averages during an MD.
Definition: averages_types.F:12
averages_types::compute_averages
subroutine, public compute_averages(averages, force_env, md_ener, cell, virial, pv_scalar, pv_xx, used_time, hugoniot, abc, cell_angle, nat, itimes, time, my_pos, my_act)
computes the averages
Definition: averages_types.F:182
barostat_types
Barostat structure: module containing barostat available for MD.
Definition: barostat_types.F:12
barostat_utils
Barostat utils.
Definition: barostat_utils.F:12
barostat_utils::print_barostat_status
subroutine, public print_barostat_status(barostat, simpar, my_pos, my_act, cell, itimes, time)
Prints status of barostat during an MD run.
Definition: barostat_utils.F:103
cell_types
Handles all functions related to the CELL.
Definition: cell_types.F:15
cell_types::get_cell
subroutine, public get_cell(cell, alpha, beta, gamma, deth, orthorhombic, abc, periodic, h, h_inv, symmetry_id, tag)
Get informations about a simulation cell.
Definition: cell_types.F:195
cp_log_handling
various routines to log and control the output. The idea is that decisions about where to log should ...
Definition: cp_log_handling.F:41
cp_log_handling::cp_get_default_logger
type(cp_logger_type) function, pointer, public cp_get_default_logger()
returns the default logger
Definition: cp_log_handling.F:234
cp_output_handling
routines to handle the output, The idea is to remove the decision of wheter to output and what to out...
Definition: cp_output_handling.F:25
cp_output_handling::cp_print_key_unit_nr
integer function, public cp_print_key_unit_nr(logger, basis_section, print_key_path, extension, middle_name, local, log_filename, ignore_should_output, file_form, file_position, file_action, file_status, do_backup, on_file, is_new_file, mpi_io, fout)
...
Definition: cp_output_handling.F:803
cp_output_handling::cp_print_key_finished_output
subroutine, public cp_print_key_finished_output(unit_nr, logger, basis_section, print_key_path, local, ignore_should_output, on_file, mpi_io)
should be called after you finish working with a unit obtained with cp_print_key_unit_nr,...
Definition: cp_output_handling.F:1013
cp_output_handling::cp_p_file
integer, parameter, public cp_p_file
Definition: cp_output_handling.F:103
cp_output_handling::cp_print_key_should_output
integer function, public cp_print_key_should_output(iteration_info, basis_section, print_key_path, used_print_key, first_time)
returns what should be done with the given property if btest(res,cp_p_store) then the property should...
Definition: cp_output_handling.F:345
cp_subsys_types
types that represent a subsys, i.e. a part of the system
Definition: cp_subsys_types.F:16
cp_subsys_types::cp_subsys_get
subroutine, public cp_subsys_get(subsys, ref_count, atomic_kinds, atomic_kind_set, particles, particle_set, local_particles, molecules, molecule_set, molecule_kinds, molecule_kind_set, local_molecules, para_env, colvar_p, shell_particles, core_particles, gci, multipoles, natom, nparticle, ncore, nshell, nkind, atprop, virial, results, cell)
returns information about various attributes of the given subsys
Definition: cp_subsys_types.F:345
cp_units
unit conversion facility
Definition: cp_units.F:30
cp_units::cp_unit_from_cp2k
real(kind=dp) function, public cp_unit_from_cp2k(value, unit_str, defaults, power)
converts from the internal cp2k units to the given unit
Definition: cp_units.F:1179
force_env_types
Interface for the force calculations.
Definition: force_env_types.F:18
force_env_types::use_mixed_force
integer, parameter, public use_mixed_force
Definition: force_env_types.F:79
force_env_types::force_env_get
recursive subroutine, public force_env_get(force_env, in_use, fist_env, qs_env, meta_env, fp_env, subsys, para_env, potential_energy, additional_potential, kinetic_energy, harmonic_shell, kinetic_shell, cell, sub_force_env, qmmm_env, qmmmx_env, eip_env, pwdft_env, globenv, input, force_env_section, method_name_id, root_section, mixed_env, nnp_env, embed_env)
returns various attributes about the force environment
Definition: force_env_types.F:329
gamma
Calculation of the incomplete Gamma function F_n(t) for multi-center integrals over Cartesian Gaussia...
Definition: gamma.F:15
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition: input_constants.F:17
input_constants::nph_uniaxial_ensemble
integer, parameter, public nph_uniaxial_ensemble
Definition: input_constants.F:95
input_constants::npt_i_ensemble
integer, parameter, public npt_i_ensemble
Definition: input_constants.F:95
input_constants::nph_uniaxial_damped_ensemble
integer, parameter, public nph_uniaxial_damped_ensemble
Definition: input_constants.F:95
input_constants::npe_f_ensemble
integer, parameter, public npe_f_ensemble
Definition: input_constants.F:95
input_constants::npe_i_ensemble
integer, parameter, public npe_i_ensemble
Definition: input_constants.F:95
input_constants::npt_ia_ensemble
integer, parameter, public npt_ia_ensemble
Definition: input_constants.F:95
input_constants::npt_f_ensemble
integer, parameter, public npt_f_ensemble
Definition: input_constants.F:95
input_constants::reftraj_ensemble
integer, parameter, public reftraj_ensemble
Definition: input_constants.F:95
input_cp2k_md
Definition: input_cp2k_md.F:14
input_cp2k_md::create_md_section
subroutine, public create_md_section(section)
...
Definition: input_cp2k_md.F:69
input_enumeration_types
represents an enumeration, i.e. a mapping between integers and strings
Definition: input_enumeration_types.F:14
input_keyword_types
represents keywords in an input
Definition: input_keyword_types.F:14
input_keyword_types::keyword_get
subroutine, public keyword_get(keyword, names, usage, description, type_of_var, n_var, default_value, lone_keyword_value, repeats, enum, citations)
...
Definition: input_keyword_types.F:467
input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition: input_section_types.F:15
input_section_types::section_vals_get_subs_vals
recursive type(section_vals_type) function, pointer, public section_vals_get_subs_vals(section_vals, subsection_name, i_rep_section, can_return_null)
returns the values of the requested subsection
Definition: input_section_types.F:724
input_section_types::section_release
recursive subroutine, public section_release(section)
releases the given keyword list (see doc/ReferenceCounting.html)
Definition: input_section_types.F:231
input_section_types::section_get_keyword
recursive type(keyword_type) function, pointer, public section_get_keyword(section, keyword_name)
returns the requested keyword
Definition: input_section_types.F:471
input_section_types::section_vals_val_get
subroutine, public section_vals_val_get(section_vals, keyword_name, i_rep_section, i_rep_val, n_rep_val, val, l_val, i_val, r_val, c_val, l_vals, i_vals, r_vals, c_vals, explicit)
returns the requested value
Definition: input_section_types.F:1040
kinds
Defines the basic variable types.
Definition: kinds.F:23
kinds::int_8
integer, parameter, public int_8
Definition: kinds.F:54
kinds::dp
integer, parameter, public dp
Definition: kinds.F:34
kinds::default_string_length
integer, parameter, public default_string_length
Definition: kinds.F:57
machine
Machine interface based on Fortran 2003 and POSIX.
Definition: machine.F:17
machine::m_memory
subroutine, public m_memory(mem)
Returns the total amount of memory [bytes] in use, if known, zero otherwise.
Definition: machine.F:332
machine::m_flush
subroutine, public m_flush(lunit)
flushes units if the &GLOBAL flag is set accordingly
Definition: machine.F:106
machine::m_memory_max
integer(kind=int_8), save, public m_memory_max
Definition: machine.F:93
md_conserved_quantities
computes the conserved quantities for a given md ensemble and also kinetic energies,...
Definition: md_conserved_quantities.F:13
md_conserved_quantities::calc_nfree_qm
integer function, public calc_nfree_qm(md_env, md_ener)
Calculates the number of QM degress of freedom.
Definition: md_conserved_quantities.F:190
md_conserved_quantities::compute_conserved_quantity
subroutine, public compute_conserved_quantity(md_env, md_ener, tkind, tshell, natom)
calculates conserved quantity.
Definition: md_conserved_quantities.F:84
md_ener_types
Split md_ener module from md_environment_type.
Definition: md_ener_types.F:12
md_ener_types::zero_md_ener
subroutine, public zero_md_ener(md_ener, tkind, tshell)
initialize to zero energies and temperatures
Definition: md_ener_types.F:113
md_energies
prints all energy info per timestep to the screen or to user defined output files
Definition: md_energies.F:16
md_energies::md_ener_reftraj
subroutine, public md_ener_reftraj(md_env, md_ener)
...
Definition: md_energies.F:223
md_energies::initialize_md_ener
subroutine, public initialize_md_ener(md_ener, force_env, simpar)
...
Definition: md_energies.F:115
md_energies::md_energy
subroutine, public md_energy(md_env, md_ener)
...
Definition: md_energies.F:177
md_energies::sample_memory
integer(kind=int_8) function, public sample_memory(para_env)
Samples memory usage.
Definition: md_energies.F:812
md_energies::md_write_output
subroutine, public md_write_output(md_env)
This routine computes the conserved quantity, temperature and things like that and prints them out.
Definition: md_energies.F:252
md_environment_types
Definition: md_environment_types.F:15
md_environment_types::set_md_env
subroutine, public set_md_env(md_env, itimes, constant, cell, simpar, fe_env, force_env, para_env, init, first_time, thermostats, barostat, reftraj, md_ener, averages, thermal_regions, ehrenfest_md)
Set the integrator environment to the correct program.
Definition: md_environment_types.F:291
md_environment_types::get_md_env
subroutine, public get_md_env(md_env, itimes, constant, used_time, cell, simpar, npt, force_env, para_env, reftraj, t, init, first_time, fe_env, thermostats, barostat, thermostat_coeff, thermostat_part, thermostat_shell, thermostat_baro, thermostat_fast, thermostat_slow, md_ener, averages, thermal_regions, ehrenfest_md)
get components of MD environment type
Definition: md_environment_types.F:195
message_passing
Interface to the message passing library MPI.
Definition: message_passing.F:23
motion_utils
Output Utilities for MOTION_SECTION.
Definition: motion_utils.F:13
motion_utils::write_stress_tensor
subroutine, public write_stress_tensor(virial, cell, motion_section, itimes, time, pos, act)
Prints the Stress Tensor.
Definition: motion_utils.F:527
motion_utils::write_simulation_cell
subroutine, public write_simulation_cell(cell, motion_section, itimes, time, pos, act)
Prints the Simulation Cell.
Definition: motion_utils.F:599
motion_utils::write_trajectory
subroutine, public write_trajectory(force_env, root_section, it, time, dtime, etot, pk_name, pos, act, middle_name, particles, extended_xmol_title)
Prints the information controlled by the TRAJECTORY section.
Definition: motion_utils.F:280
particle_list_types
represent a simple array based list of the given type
Definition: particle_list_types.F:15
particle_methods
Define methods related to particle_type.
Definition: particle_methods.F:14
particle_methods::write_structure_data
subroutine, public write_structure_data(particle_set, cell, input_section)
Write structure data requested by a separate structure data input section to the output unit....
Definition: particle_methods.F:786
physcon
Definition of physical constants:
Definition: physcon.F:68
physcon::femtoseconds
real(kind=dp), parameter, public femtoseconds
Definition: physcon.F:153
physcon::kelvin
real(kind=dp), parameter, public kelvin
Definition: physcon.F:165
physcon::angstrom
real(kind=dp), parameter, public angstrom
Definition: physcon.F:144
qmmm_types
Basic container type for QM/MM.
Definition: qmmm_types.F:12
qs_linres_polar_utils
Polarizability calculation by dfpt Initialization of the polar_env, Perturbation Hamiltonian by appli...
Definition: qs_linres_polar_utils.F:17
qs_linres_polar_utils::write_polarisability_tensor
subroutine, public write_polarisability_tensor(force_env, motion_section, itimes, time, pos, act)
Prints the polarisability tensor to a file during MD runs.
Definition: qs_linres_polar_utils.F:523
reftraj_types
initialization of the reftraj structure used to analyse previously generated trajectories
Definition: reftraj_types.F:15
reftraj_types::reftraj_eval_none
integer, parameter, public reftraj_eval_none
Definition: reftraj_types.F:33
simpar_types
Type for storing MD parameters.
Definition: simpar_types.F:14
thermal_region_types
Thermal regions type: to initialize and control the temperature of different regions.
Definition: thermal_region_types.F:15
thermal_region_utils
Setup of regions with different temperature.
Definition: thermal_region_utils.F:17
thermal_region_utils::print_thermal_regions_temperature
subroutine, public print_thermal_regions_temperature(thermal_regions, itimes, time, pos, act)
print_thermal_regions_temperature
Definition: thermal_region_utils.F:219
thermostat_types
Thermostat structure: module containing thermostat available for MD.
Definition: thermostat_types.F:12
thermostat_utils
Utilities for thermostats.
Definition: thermostat_utils.F:12
thermostat_utils::print_thermostats_status
subroutine, public print_thermostats_status(thermostats, para_env, my_pos, my_act, itimes, time)
Prints status of all thermostats during an MD run.
Definition: thermostat_utils.F:1712
virial_types
Definition: virial_types.F:13