LCOV - code coverage report
Current view: top level - src/motion - md_energies.F (source / functions) Hit Total Coverage
Test: CP2K Regtests (git:b195825) Lines: 269 271 99.3 %
Date: 2024-04-20 06:29:22 Functions: 6 6 100.0 %

          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 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        3592 :    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        1796 :       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        1796 :       NULLIFY (subsys)
     128        1796 :       NULLIFY (atomic_kinds, atomic_kind_set, particles, shell_particles)
     129             : 
     130           0 :       CPASSERT(ASSOCIATED(md_ener))
     131        1796 :       CPASSERT(ASSOCIATED(force_env))
     132             : 
     133        1796 :       CALL force_env_get(force_env, subsys=subsys)
     134             :       CALL cp_subsys_get(subsys, atomic_kinds=atomic_kinds, particles=particles, &
     135        1796 :                          shell_particles=shell_particles)
     136        1796 :       atomic_kind_set => atomic_kinds%els
     137        1796 :       nkind = SIZE(atomic_kind_set)
     138             :       CALL get_atomic_kind_set(atomic_kind_set=atomic_kind_set, &
     139        1796 :                                shell_adiabatic=shell_adiabatic)
     140             : 
     141        1796 :       md_ener%nfree = simpar%nfree
     142        1796 :       md_ener%nfree_shell = -HUGE(0)
     143             : 
     144        1796 :       IF (shell_adiabatic) THEN
     145         132 :          md_ener%nfree_shell = 3*(shell_particles%n_els)
     146             :       END IF
     147             : 
     148        1796 :       IF (simpar%temperature_per_kind) THEN
     149         108 :          ALLOCATE (md_ener%temp_kind(nkind))
     150         108 :          ALLOCATE (md_ener%ekin_kind(nkind))
     151         108 :          ALLOCATE (md_ener%nfree_kind(nkind))
     152         110 :          md_ener%nfree_kind = 0
     153             : 
     154          36 :          IF (shell_adiabatic) THEN
     155          54 :             ALLOCATE (md_ener%temp_shell_kind(nkind))
     156          54 :             ALLOCATE (md_ener%ekin_shell_kind(nkind))
     157          54 :             ALLOCATE (md_ener%nfree_shell_kind(nkind))
     158          54 :             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        1796 :                         tshell=shell_adiabatic)
     164        1796 :       md_ener%epot = 0.0_dp
     165             : 
     166        1796 :    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       89078 :    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       44539 :       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       44539 :       NULLIFY (atomic_kinds, atomic_kind_set, force_env, &
     191       44539 :                particles, subsys, simpar)
     192             :       CALL get_md_env(md_env=md_env, force_env=force_env, &
     193       44539 :                       simpar=simpar)
     194             : 
     195             :       CALL force_env_get(force_env, &
     196       44539 :                          potential_energy=md_ener%epot, subsys=subsys)
     197             : 
     198       44539 :       CALL cp_subsys_get(subsys, atomic_kinds=atomic_kinds)
     199       44539 :       atomic_kind_set => atomic_kinds%els
     200             :       CALL get_atomic_kind_set(atomic_kind_set=atomic_kind_set, &
     201       44539 :                                shell_adiabatic=shell_adiabatic)
     202             : 
     203       44539 :       tkind = simpar%temperature_per_kind
     204       44539 :       tshell = shell_adiabatic
     205             : 
     206       44539 :       CALL cp_subsys_get(subsys, particles=particles)
     207       44539 :       natom = particles%n_els
     208             : 
     209             :       CALL compute_conserved_quantity(md_env, md_ener, tkind=tkind, &
     210       44539 :                                       tshell=tshell, natom=natom)
     211             : 
     212       44539 :    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         288 :    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         288 :       CALL zero_md_ener(md_ener, tkind=.FALSE., tshell=.FALSE.)
     230         288 :       CALL get_md_env(md_env=md_env, force_env=force_env, reftraj=reftraj)
     231             : 
     232         288 :       IF (reftraj%info%eval /= REFTRAJ_EVAL_NONE) THEN
     233         148 :          CALL force_env_get(force_env, potential_energy=md_ener%epot)
     234             :       ELSE
     235         140 :          md_ener%epot = reftraj%epot
     236         140 :          md_ener%delta_epot = (reftraj%epot - reftraj%epot0)/REAL(reftraj%natom, kind=dp)*kelvin
     237             :       END IF
     238             : 
     239         288 :    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      179548 :    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       44887 :       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       44887 :       NULLIFY (logger)
     289       89774 :       logger => cp_get_default_logger()
     290       44887 :       CALL timeset(routineN, handle)
     291             : 
     292             :       ! Zeroing
     293       44887 :       hugoniot = 0.0_dp
     294       44887 :       econs = 0.0_dp
     295       44887 :       shell_adiabatic = .FALSE.
     296       44887 :       shell_present = .FALSE.
     297       44887 :       NULLIFY (motion_section, atomic_kinds, atomic_kind_set, cell, subsys, &
     298       44887 :                force_env, md_ener, qmmm_env, reftraj, core_particles, particles, &
     299       44887 :                shell_particles, print_key, root_section, simpar, virial, &
     300       44887 :                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       44887 :                       para_env=para_env, averages=averages, thermal_regions=thermal_regions)
     306             : 
     307       44887 :       root_section => force_env%root_section
     308       44887 :       motion_section => section_vals_get_subs_vals(root_section, "MOTION")
     309             : 
     310       44887 :       CALL force_env_get(force_env, cell=cell, subsys=subsys, qmmm_env=qmmm_env)
     311             : 
     312       44887 :       qmmm = calc_nfree_qm(md_env, md_ener) > 0
     313       44887 :       is_mixed = (force_env%in_use == use_mixed_force)
     314             : 
     315       44887 :       CALL cp_subsys_get(subsys, particles=particles, virial=virial)
     316       44887 :       nat = particles%n_els
     317       44887 :       dt = simpar%dt*simpar%dt_fact
     318             : 
     319             :       ! Computing the scalar pressure
     320       44887 :       IF (virial%pv_availability) THEN
     321        4744 :          pv_scalar = 0._dp
     322       18976 :          DO i = 1, 3
     323       18976 :             pv_scalar = pv_scalar + virial%pv_total(i, i)
     324             :          END DO
     325        4744 :          pv_scalar = pv_scalar/3._dp/cell%deth
     326        4744 :          pv_scalar = cp_unit_from_cp2k(pv_scalar, "bar")
     327        4744 :          pv_xx_nc = virial%pv_total(1, 1)/cell%deth
     328        4744 :          pv_xx = cp_unit_from_cp2k(virial%pv_total(1, 1)/cell%deth, "bar")
     329             :       END IF
     330             : 
     331       44887 :       CALL cp_subsys_get(subsys, atomic_kinds=atomic_kinds)
     332       44887 :       atomic_kind_set => atomic_kinds%els
     333             :       CALL get_atomic_kind_set(atomic_kind_set=atomic_kind_set, &
     334             :                                shell_present=shell_present, &
     335       44887 :                                shell_adiabatic=shell_adiabatic)
     336             : 
     337       44887 :       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       44887 :       my_pos = "APPEND"
     341       44887 :       my_act = "WRITE"
     342       44887 :       IF (init .AND. (itimes == 0)) THEN
     343        1514 :          my_pos = "REWIND"
     344        1514 :          my_act = "WRITE"
     345             :       END IF
     346             : 
     347             :       ! In case of REFTRAJ ensemble the POS is determined differently..
     348             :       ! according the REFTRAJ counter
     349       44887 :       IF (simpar%ensemble == reftraj_ensemble) THEN
     350         288 :          IF ((reftraj%isnap == reftraj%info%first_snapshot)) THEN
     351          32 :             my_pos = "REWIND"
     352             :          END IF
     353             :       END IF
     354             : 
     355             :       ! Performing protocol relevant to the first step of an MD run
     356       44887 :       IF (init) THEN
     357             :          ! Computing the Hugoniot for NPH calculations
     358        1794 :          IF (simpar%ensemble == nph_uniaxial_ensemble .OR. &
     359             :              simpar%ensemble == nph_uniaxial_damped_ensemble) THEN
     360           6 :             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           6 :                        (simpar%v0 - cell%deth)
     363             :          END IF
     364             : 
     365        1794 :          IF (simpar%ensemble == reftraj_ensemble) reftraj%init = init
     366             :       ELSE
     367             :          ! Performing protocol for anything beyond the first step of MD
     368       43093 :          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          60 :                        (simpar%v0 - cell%deth)
     371             :          END IF
     372             : 
     373       43093 :          IF (simpar%ensemble == reftraj_ensemble) THEN
     374         250 :             time = reftraj%time
     375         250 :             econs = md_ener%delta_epot
     376         250 :             itimes = reftraj%itimes
     377             :          ELSE
     378       42843 :             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       43093 :                                my_act)
     385             :       END IF
     386             : 
     387             :       ! Sample memory, if requested
     388       44887 :       CALL section_vals_val_get(motion_section, "PRINT%MEMORY_INFO", l_val=print_memory)
     389       44887 :       max_memory = 0
     390       44887 :       IF (print_memory) THEN
     391       44887 :          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       44887 :                              hugoniot, nat, init, logger, motion_section, my_pos, my_act, max_memory)
     398             : 
     399             :       ! Real Output driven by the PRINT sections
     400       44887 :       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       44645 :                                     extension=".ener", file_position=my_pos, file_action=my_act, is_new_file=new_file)
     404       44645 :          IF (ene > 0) THEN
     405       18019 :             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         741 :                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        1482 :                   "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       18019 :                itimes, time*femtoseconds, md_ener%ekin, md_ener%temp_part, md_ener%epot, md_ener%constant, used_time
     413       18019 :             CALL m_flush(ene)
     414             :          END IF
     415       44645 :          CALL cp_print_key_finished_output(ene, logger, motion_section, "MD%PRINT%ENERGY")
     416             : 
     417             :          ! Possibly Print MIXED Energy
     418       44645 :          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         342 :                                             middle_name="mix")
     422         342 :             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         545 :                   itimes, time*femtoseconds, md_ener%epot, force_env%mixed_env%energies, md_ener%constant
     425         171 :                CALL m_flush(ener_mix)
     426             :             END IF
     427         342 :             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       44645 :          IF (qmmm) THEN
     432             :             trsl = cp_print_key_unit_nr(logger, motion_section, "PRINT%TRANSLATION_VECTOR", &
     433        1430 :                                         extension=".translation", middle_name="qmmm")
     434        1430 :             IF (trsl > 0) THEN
     435           0 :                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        1430 :                                               "PRINT%TRANSLATION_VECTOR")
     439             :          END IF
     440             : 
     441             :          ! Write Structure data
     442       44645 :          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       44645 :                                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       44645 :                                "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       44645 :                                "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       44645 :                                "FORCE_MIXING_LABELS", my_pos, my_act, middle_name="fmlabels", extended_xmol_title=.TRUE.)
     459             : 
     460             :          ! Print Simulation Cell
     461       44645 :          CALL write_simulation_cell(cell, motion_section, itimes, time*femtoseconds, my_pos, my_act)
     462             : 
     463             :          ! Print Thermostats status
     464       44645 :          CALL print_thermostats_status(thermostats, para_env, my_pos, my_act, itimes, time)
     465             : 
     466             :          ! Print Barostat status
     467       44645 :          CALL print_barostat_status(barostat, simpar, my_pos, my_act, cell, itimes, time)
     468             : 
     469             :          ! Print Stress Tensor
     470       44645 :          CALL write_stress_tensor(virial, cell, motion_section, itimes, time*femtoseconds, my_pos, my_act)
     471             : 
     472             :          ! Print Polarisability Tensor
     473       44645 :          IF (ASSOCIATED(force_env%qs_env)) THEN
     474        3632 :             CALL write_polarisability_tensor(force_env, motion_section, itimes, time*femtoseconds, my_pos, my_act)
     475             :          END IF
     476             : 
     477             :          ! Temperature per Kinds
     478       44645 :          IF (simpar%temperature_per_kind) THEN
     479             :             tempkind = cp_print_key_unit_nr(logger, motion_section, "MD%PRINT%TEMP_KIND", &
     480         900 :                                             extension=".temp", file_position=my_pos, file_action=my_act)
     481         900 :             IF (tempkind > 0) THEN
     482         266 :                nkind = SIZE(md_ener%temp_kind)
     483         266 :                fmd = "(I10,F20.3,"//TRIM(ADJUSTL(cp_to_string(nkind)))//"F20.9)"
     484             :                fmd = TRIM(fmd)
     485         266 :                WRITE (tempkind, fmd) itimes, time*femtoseconds, md_ener%temp_kind(1:nkind)
     486         266 :                CALL m_flush(tempkind)
     487             :             END IF
     488         900 :             CALL cp_print_key_finished_output(tempkind, logger, motion_section, "MD%PRINT%TEMP_KIND")
     489             :          ELSE
     490       43745 :             print_key => section_vals_get_subs_vals(motion_section, "MD%PRINT%TEMP_KIND")
     491       43745 :             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         302 :                             "Please switch on the keyword MD%TEMP_KIND.")
     496             :          END IF
     497             :          !Thermal Region
     498       44645 :          CALL print_thermal_regions_temperature(thermal_regions, itimes, time*femtoseconds, my_pos, my_act)
     499             : 
     500             :          ! Core/Shell Model
     501       44645 :          IF (shell_present) THEN
     502        2386 :             CALL force_env_get(force_env, harmonic_shell=harm_shell)
     503        2386 :             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        2386 :                                          file_form="FORMATTED", is_new_file=new_file)
     509        2386 :             IF (shene > 0) THEN
     510        1106 :                IF (new_file) THEN
     511          45 :                   WRITE (shene, '("#",3X,A,3X,A,3X,3(5X,A,5X))') "Step Nr.", "Time[fs]", "Kin.[a.u.]", &
     512          90 :                      "Temp.[K]", "Pot.[a.u.]"
     513             :                END IF
     514             : 
     515             :                WRITE (shene, "(I8,F12.3,F20.9,F20.9,F20.9,F20.9 )") &
     516        1106 :                   itimes, time*femtoseconds, md_ener%ekin_shell, md_ener%temp_shell, harm_shell
     517        1106 :                CALL m_flush(shene)
     518             :             END IF
     519        2386 :             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        2386 :                                   "SHELL_TRAJECTORY", my_pos, my_act, "shpos", shell_particles, extended_xmol_title=.TRUE.)
     524             : 
     525        2386 :             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        2386 :                                      "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        2386 :                                      "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        2386 :                                      "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        2386 :                                      "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        2386 :                                      "CORE_FORCES", my_pos, my_act, "cofrc", core_particles, extended_xmol_title=.TRUE.)
     545             : 
     546             :                ! Temperature per Kinds
     547        2386 :                IF (simpar%temperature_per_kind) THEN
     548             :                   tempkind = cp_print_key_unit_nr(logger, motion_section, "MD%PRINT%TEMP_SHELL_KIND", &
     549         376 :                                                   extension=".shtemp", file_position=my_pos, file_action=my_act)
     550         376 :                   IF (tempkind > 0) THEN
     551          21 :                      nkind = SIZE(md_ener%temp_shell_kind)
     552          21 :                      fmd = "(I10,F20.3,"//TRIM(ADJUSTL(cp_to_string(nkind)))//"F20.9)"
     553             :                      fmd = TRIM(fmd)
     554          21 :                      WRITE (tempkind, fmd) itimes, time*femtoseconds, md_ener%temp_shell_kind(1:nkind)
     555          21 :                      CALL m_flush(tempkind)
     556             :                   END IF
     557             :                   CALL cp_print_key_finished_output(tempkind, logger, motion_section, &
     558         376 :                                                     "MD%PRINT%TEMP_SHELL_KIND")
     559             :                ELSE
     560        2010 :                   print_key => section_vals_get_subs_vals(motion_section, "MD%PRINT%TEMP_SHELL_KIND")
     561        2010 :                   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          80 :                                   "Please switch on the keyword MD%TEMP_KIND.")
     566             :                END IF
     567             :             END IF
     568             :          END IF
     569             :       END IF
     570       44887 :       init = .FALSE.
     571       44887 :       CALL set_md_env(md_env, init=init)
     572       44887 :       CALL timestop(handle)
     573       44887 :    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       44887 :    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       44887 :       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       44887 :                                 extension=".mdLog", file_position=my_pos, file_action=my_act)
     640             : 
     641             :       ! Performing protocol relevant to the first step of an MD run
     642       44887 :       IF (iw > 0) THEN
     643       18347 :          CALL create_md_section(section)
     644       18347 :          keyword => section_get_keyword(section, "ENSEMBLE")
     645       18347 :          CALL keyword_get(keyword, enum=enum)
     646       18347 :          IF (init) THEN
     647             :             ! Write initial values of quantities of interest
     648         809 :             WRITE (iw, '(/,T2,A)') 'MD_INI| MD initialization'
     649             :             WRITE (iw, '(T2,A,T61,E20.12)') &
     650         809 :                'MD_INI| Potential energy [hartree]', md_ener%epot
     651         809 :             IF (simpar%ensemble /= reftraj_ensemble) THEN
     652         790 :                IF (.NOT. qmmm) THEN
     653             :                   ! NO QM/MM info
     654             :                   WRITE (iw, '(T2,A,T61,E20.12)') &
     655         734 :                      'MD_INI| Kinetic energy [hartree]', md_ener%ekin
     656             :                   WRITE (iw, '(T2,A,T61,F20.6)') &
     657         734 :                      'MD_INI| Temperature [K]', md_ener%temp_part
     658             :                ELSE
     659             :                   WRITE (iw, '(T2,A,T61,E20.12)') &
     660          56 :                      'MD_INI| Total kinetic energy [hartree]', md_ener%ekin, &
     661         112 :                      'MD_INI| QM kinetic energy [hartree]', md_ener%ekin_qm
     662             :                   WRITE (iw, '(T2,A,T61,F20.6)') &
     663          56 :                      'MD_INI| Total temperature [K]', md_ener%temp_part, &
     664         112 :                      '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         809 :                 (simpar%ensemble == npe_i_ensemble) .OR. &
     673             :                 (simpar%ensemble == npe_f_ensemble)) THEN
     674             :                WRITE (iw, '(T2,A,T61,F20.6)') &
     675          85 :                   'MD_INI| Barostat temperature [K]', md_ener%temp_baro
     676             :             END IF
     677         809 :             IF (virial%pv_availability) THEN
     678             :                WRITE (iw, '(T2,A,T61,ES20.12)') &
     679         149 :                   'MD_INI| Pressure [bar]', pv_scalar
     680             :             END IF
     681         809 :             IF ((simpar%ensemble == nph_uniaxial_ensemble) .OR. &
     682             :                 (simpar%ensemble == nph_uniaxial_damped_ensemble)) THEN
     683             :                WRITE (iw, '(T2,A,T61,ES20.12)') &
     684           3 :                   'MD_INI| Hugoniot constraint [K]', hugoniot
     685             :             END IF
     686         809 :             IF ((simpar%ensemble == nph_uniaxial_ensemble) .OR. &
     687             :                 (simpar%ensemble == nph_uniaxial_damped_ensemble)) THEN
     688             :                WRITE (iw, '(T2,A,T61,E20.12)') &
     689           3 :                   'MD_INI| Total energy [hartree]', simpar%e0
     690             :             END IF
     691             :             WRITE (iw, '(T2,A,T61,ES20.12)') &
     692         809 :                'MD_INI| Cell volume [bohr^3]', cell%deth
     693             :             WRITE (iw, '(T2,A,T61,ES20.12)') &
     694         809 :                'MD_INI| Cell volume [ang^3]', cell%deth*angstrom**3
     695             :             WRITE (iw, '(T2,A,T33,3(1X,ES15.8))') &
     696         809 :                'MD_INI| Cell lengths [bohr]', abc(1:3)
     697             :             WRITE (iw, '(T2,A,T33,3(1X,ES15.8))') &
     698        3236 :                'MD_INI| Cell lengths [ang]', abc(1:3)*angstrom
     699             :             WRITE (iw, '(T2,A,T33,3(1X,ES15.8))') &
     700         809 :                '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       17538 :             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       17538 :                'MD| Step number', itimes
     708       17538 :             IF (simpar%variable_dt) THEN
     709             :                WRITE (iw, '(T2,A,T61,F20.6)') &
     710         240 :                   'MD| Time step [fs]', dt*femtoseconds
     711             :             END IF
     712             :             WRITE (iw, '(T2,A,T61,F20.6)') &
     713       17538 :                'MD| Time [fs]', time*femtoseconds
     714             :             WRITE (iw, '(T2,A,T61,E20.12)') &
     715       17538 :                'MD| Conserved quantity [hartree]', md_ener%constant
     716       17538 :             WRITE (iw, '(T2,A)') 'MD| '//REPEAT('-', 75)
     717       17538 :             WRITE (iw, '(T2,A,T47,A,T73,A)') 'MD|', 'Instantaneous', 'Averages'
     718             :             WRITE (iw, '(T2,A,T39,2(1X,F20.6))') &
     719       17538 :                'MD| CPU time per MD step [s]', used_time, averages%avecpu
     720             :             WRITE (iw, '(T2,A,T39,2(1X,E20.12))') &
     721       17538 :                'MD| Energy drift per atom [K] ', econs, averages%econs
     722             :             WRITE (iw, '(T2,A,T39,2(1X,E20.12))') &
     723       17538 :                'MD| Potential energy [hartree]', md_ener%epot, averages%avepot
     724       17538 :             IF (simpar%ensemble /= reftraj_ensemble) THEN
     725       17413 :                IF (.NOT. qmmm) THEN
     726             :                   ! No QM/MM info
     727             :                   WRITE (iw, '(T2,A,T39,2(1X,E20.12))') &
     728       16774 :                      'MD| Kinetic energy [hartree]', md_ener%ekin, averages%avekin
     729             :                   WRITE (iw, '(T2,A,T39,2(1X,F20.6))') &
     730       16774 :                      'MD| Temperature [K]', md_ener%temp_part, averages%avetemp
     731             :                ELSE
     732             :                   WRITE (iw, '(T2,A,T39,2(1X,E20.12))') &
     733         639 :                      'MD| Total kinetic energy [hartree]', md_ener%ekin, averages%avekin
     734             :                   WRITE (iw, '(T2,A,T39,2(1X,E20.12))') &
     735         639 :                      'MD| QM kinetic energy [hartree]', md_ener%ekin_qm, averages%avekin_qm
     736             :                   WRITE (iw, '(T2,A,T39,2(1X,F20.6))') &
     737         639 :                      'MD| Total temperature [K]', md_ener%temp_part, averages%avetemp
     738             :                   WRITE (iw, '(T2,A,T39,2(1X,F20.6))') &
     739         639 :                      'MD| QM temperature [K]', md_ener%temp_qm, averages%avetemp_qm
     740             :                END IF
     741             :             END IF
     742       17538 :             IF (virial%pv_availability) THEN
     743             :                WRITE (iw, '(T2,A,T39,2(1X,ES20.12))') &
     744        1942 :                   'MD| Pressure [bar]', pv_scalar, averages%avepress
     745             :             END IF
     746       17538 :             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          30 :                   'MD| P(xx) [bar]', pv_xx, averages%avepxx
     750             :                WRITE (iw, '(T2,A,T39,2(1X,ES20.12))') &
     751          30 :                   '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       17538 :                 (simpar%ensemble == npe_i_ensemble) .OR. &
     759             :                 (simpar%ensemble == npe_f_ensemble)) THEN
     760             :                WRITE (iw, '(T2,A,T39,2(1X,ES20.12))') &
     761         980 :                   'MD| Barostat temperature [K]', md_ener%temp_baro, averages%avetemp_baro
     762             :                WRITE (iw, '(T2,A,T39,2(1X,ES20.12))') &
     763         980 :                   'MD| Cell volume [bohr^3]', cell%deth, averages%avevol
     764             :                WRITE (iw, '(T2,A,T39,2(1X,ES20.12))') &
     765         980 :                   'MD| Cell volume [ang^3]', cell%deth*angstrom**3, averages%avevol*angstrom**3
     766         980 :                WRITE (iw, '(T2,A)') 'MD| '//REPEAT('-', 75)
     767             :                WRITE (iw, '(T2,A,T33,3(1X,ES15.8))') &
     768         980 :                   'MD| Cell lengths [bohr]', abc(1:3)
     769             :                WRITE (iw, '(T2,A,T33,3(1X,ES15.8))') &
     770        3920 :                   'MD| Cell lengths [ang]', abc(1:3)*angstrom
     771             :                WRITE (iw, '(T2,A,T33,3(1X,ES15.8))') &
     772         980 :                   'MD| Average cell lengths [bohr]', averages%aveca, averages%avecb, averages%avecc
     773             :                WRITE (iw, '(T2,A,T33,3(1X,ES15.8))') &
     774         980 :                   'MD| Average cell lengths [ang]', averages%aveca*angstrom, averages%avecb*angstrom, &
     775        1960 :                   averages%avecc*angstrom
     776             :             END IF
     777       17538 :             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         448 :                   'MD| Cell angles [deg]', cell_angle(3), cell_angle(2), cell_angle(1)
     781             :                WRITE (iw, '(T2,A,T33,3(1X,ES15.8))') &
     782         448 :                   'MD| Average cell angles [deg]', averages%aveal, averages%avebe, averages%avega
     783             :             END IF
     784       17538 :             IF (simpar%ensemble == reftraj_ensemble) THEN
     785         125 :                IF (reftraj%info%msd) THEN
     786           6 :                   IF (reftraj%msd%msd_kind) THEN
     787             :                      WRITE (iw, '(/,T2,A,T51,3F10.5)') &
     788           6 :                         'MD| COM displacement (dx,dy,dz) [bohr]', reftraj%msd%drcom(1:3)
     789             :                   END IF
     790             :                END IF
     791             :             END IF
     792       17538 :             WRITE (iw, '(T2,A)') 'MD| '//REPEAT('*', 75)
     793       17538 :             IF (max_memory .NE. 0) THEN
     794             :                WRITE (iw, '(T2,A,T73,I8)') &
     795       17538 :                   'MD| Estimated peak process memory after this step [MiB]', &
     796       35076 :                   (max_memory + (1024*1024) - 1)/(1024*1024)
     797             :             END IF
     798             :          END IF
     799             :       END IF
     800       44887 :       CALL section_release(section)
     801             :       CALL cp_print_key_finished_output(iw, logger, motion_section, &
     802       44887 :                                         "MD%PRINT%PROGRAM_RUN_INFO")
     803       44887 :    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       58866 :    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       58866 :       CALL m_memory()
     816       58866 :       max_memory = m_memory_max
     817       58866 :       CALL para_env%max(max_memory)
     818             : 
     819       58866 :    END FUNCTION sample_memory
     820             : 
     821             : END MODULE md_energies

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