| 1 |
!======================================================================= |
| 2 |
! Parameter module |
| 3 |
!======================================================================= |
| 4 |
! Handles reading and distribution of parameters read from param file |
| 5 |
! . Contains: |
| 6 |
! |
| 7 |
! . Subroutines: |
| 8 |
! . handle_args Interpets command line arguments |
| 9 |
! . read_params reads in parameter file |
| 10 |
! . mpi_dist_params distrubutes parameters to all nodes |
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|
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module parameter |
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use definitions, ONLY: DP |
| 14 |
use io_units, ONLY : output_unit,error_unit |
| 15 |
implicit none |
| 16 |
|
| 17 |
public :: handle_args |
| 18 |
public :: read_params |
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|
| 20 |
character(len=80),public :: paramfile |
| 21 |
character(len=80),public :: file_prefix |
| 22 |
character(len=80),public :: command |
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character(len=80),public :: sim_type |
| 24 |
character(len=80),public :: ensemble |
| 25 |
character(len=80),public :: force_field |
| 26 |
character(len=80),public :: eam_pot_dir |
| 27 |
real( kind = DP ),public :: dt |
| 28 |
real( kind = DP ),public :: rcut |
| 29 |
real( kind = DP ),public :: skin_thickness |
| 30 |
real( kind = DP ),public :: therm_variance |
| 31 |
real( kind = DP ),public :: run_time |
| 32 |
real( kind = DP ),public :: target_temp |
| 33 |
integer,public :: iseed |
| 34 |
integer,public :: check_temp_steps |
| 35 |
integer,public :: write_config_steps |
| 36 |
logical,public :: checktemp |
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|
| 38 |
! used only in cluster sims: |
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character(len=10),public :: core_model |
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character(len=10),public :: shell_model |
| 41 |
real( kind = DP ),public :: r_core |
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real( kind = DP ),public :: r_shell |
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real( kind = DP ),public :: cell |
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real( kind = DP ),public :: vacancy_radius |
| 45 |
real( kind = DP ),public :: vacancy_fraction |
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|
| 47 |
! used only in liquid sims: |
| 48 |
character(len=10),public :: solute_model |
| 49 |
character(len=10),public :: solvent_model |
| 50 |
real( kind = DP ),public :: solute_x |
| 51 |
real( kind = DP ),public :: density |
| 52 |
integer,public :: ncells |
| 53 |
|
| 54 |
! for MPI |
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|
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logical, public :: newtons_thrd |
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|
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! langevin variables |
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real ( kind = DP ) :: eta !. viscosity in poise |
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real ( kind = DP ) :: bath_temp |
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real ( kind = DP ) :: langevin_skin_delta |
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logical :: use_langevin_skin |
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logical :: use_target_temp |
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|
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! vacancy parameter |
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logical,public :: print_vac |
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|
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! parameters for Nose-Hoover |
| 69 |
! real ( kind = DP ),public :: Q_mass |
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|
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contains |
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|
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|
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subroutine handle_args(this_error) |
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|
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integer, intent(out) :: this_error |
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|
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this_error = 0 |
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|
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select case (command) |
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case ('input') |
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checktemp = .false. |
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case ('resample') |
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if ((ensemble.eq.'NVT') .or. & |
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(ensemble.eq.'langevin')) & |
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then |
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checktemp = .false. |
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else |
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checktemp = .true. |
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endif |
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case ('setup') |
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if ((ensemble.eq.'NVT') .or. & |
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(ensemble.eq.'langevin')) & |
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then |
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checktemp = .false. |
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else |
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checktemp = .true. |
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endif |
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case default |
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this_error = -1 |
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end select |
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|
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return |
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end subroutine handle_args |
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|
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subroutine read_params(this_error) |
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use file_units, ONLY : next_unit |
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integer, optional :: this_error |
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integer :: read_error |
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character(len=120) :: msg |
| 111 |
real( kind = DP ) :: time_between_configs, checktemptime |
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integer :: param_unit |
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integer :: file_open_error |
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|
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! . Get next available stream unit |
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param_unit = next_unit() |
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! . Init file subroutine error reporting |
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if (present(this_error)) this_error = 0 |
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|
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open(unit=param_unit, file=paramfile, status='old', iostat=file_open_error, & |
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action='read') |
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if (file_open_error /= 0) then |
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write(msg,*) 'Error in opening paramfile ', paramfile |
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if (present(this_error)) this_error = -1 |
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return |
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end if |
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|
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!! Read each of the parameters in and check for correctness |
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read(unit=param_unit,fmt=*,iostat=read_error) sim_type !Simulation type |
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if (read_error == 0) then |
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select case (sim_type) |
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case ('liquid') |
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case ('cluster') |
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case default |
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write(error_unit,*) "Error in paramfile line 1: " |
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write(error_unit,*) "Simulation must be liquid or cluster" |
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if (present(this_error)) this_error = -1 |
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return |
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end select |
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else |
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write(error_unit,*) "Error reading paramfile sim_type line 1: " |
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|
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if (present(this_error)) this_error = -1 |
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return |
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end if |
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|
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|
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read(unit=param_unit,fmt=*,iostat=read_error) ensemble ! ensemble for simulation |
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if (read_error == 0) then |
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select case (ensemble) |
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case ('NVE') |
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case ('NVT') |
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checktemp = .false. |
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case ('langevin') |
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case default |
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write(error_unit,*) "Error in paramfile line 2: " |
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write(error_unit,*) "Ensemble must be NVE or NVT or langevin" |
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|
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if (present(this_error)) this_error = -1 |
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return |
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end select |
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else |
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write(error_unit,*) "Error reading paramfile ensemble line 2: " |
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if (present(this_error)) this_error = -1 |
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return |
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end if |
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|
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|
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read(unit=param_unit,fmt=*,iostat=read_error) force_field !Force field model used in simulation |
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if (read_error == 0) then |
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select case (force_field) |
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case ('lj') |
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case ('eam') |
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case ('glue') |
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case ('goddard') |
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case default |
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write(error_unit,*) "Error in paramfile line 3: " |
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write(error_unit,*) "Valid forcefieds are: " |
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write(error_unit,*) "lj" |
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write(error_unit,*) "eam" |
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write(error_unit,*) "goddard" |
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write(error_unit,*) "glue" |
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if (present(this_error)) this_error = -1 |
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return |
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end select |
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else |
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write(error_unit,*) "Error reading paramfile force_field line 3: " |
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if (present(this_error)) this_error = -1 |
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return |
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end if |
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|
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|
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read(unit=param_unit,fmt=*,iostat=read_error) eam_pot_dir |
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if (read_error /= 0) then |
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write(error_unit,*) "Error reading paramfile eam pot dir line 4: " |
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if (present(this_error)) this_error = -1 |
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return |
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end if |
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|
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|
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read(unit=param_unit,fmt=*,iostat=read_error) dt |
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if (read_error /= 0) then |
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write(error_unit,*) "Error reading paramfile time step line 5: " |
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if (present(this_error)) this_error = -1 |
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return |
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end if |
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|
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read(unit=param_unit,fmt=*,iostat=read_error) rcut ! OK if zero, will be set by forcefield if possible |
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if (read_error /= 0) then |
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write(error_unit,*) "Error reading paramfile rcut line 6: " |
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if (present(this_error)) this_error = -1 |
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return |
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end if |
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|
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read(unit=param_unit,fmt=*,iostat=read_error) skin_thickness |
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if (read_error /= 0) then |
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write(error_unit,*) "Error reading paramfile skin_thinkness line 7: " |
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if (present(this_error)) this_error = -1 |
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return |
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end if |
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|
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read(unit=param_unit,fmt=*,iostat=read_error) checktemptime |
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if (read_error /= 0) then |
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write(error_unit,*) "Error reading paramfile checktemptime line 8: " |
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if (present(this_error)) this_error = -1 |
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return |
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end if |
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|
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check_temp_steps = & |
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idint(checktemptime/dt) |
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|
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read(unit=param_unit,fmt=*,iostat=read_error) therm_variance |
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if (read_error /= 0) then |
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write(error_unit,*) "Error reading paramfile therm_variance line 9: " |
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if (present(this_error)) this_error = -1 |
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return |
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end if |
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|
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read(unit=param_unit,fmt=*,iostat=read_error) time_between_configs |
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if (read_error /= 0) then |
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write(error_unit,*) "Error reading paramfile dump config time line 10: " |
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if (present(this_error)) this_error = -1 |
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return |
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end if |
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|
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write_config_steps = & |
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idint(time_between_configs/dt) |
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|
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read(unit=param_unit,fmt=*,iostat=read_error) iseed |
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if (read_error /= 0) then |
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write(error_unit,*) "Error reading paramfile iseed line 11: " |
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if (present(this_error)) this_error = -1 |
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return |
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end if |
| 255 |
|
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! read cluster params |
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read(unit=param_unit,fmt=*,iostat=read_error) core_model |
| 258 |
if (read_error /= 0) then |
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write(error_unit,*) "Error reading paramfile core model line 12: " |
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if (present(this_error)) this_error = -1 |
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return |
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end if |
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|
| 264 |
read(unit=param_unit,fmt=*,iostat=read_error) shell_model |
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if (read_error /= 0) then |
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write(error_unit,*) "Error reading paramfile shell model line 13: " |
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if (present(this_error)) this_error = -1 |
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return |
| 269 |
end if |
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|
| 271 |
read(unit=param_unit,fmt=*,iostat=read_error) r_core |
| 272 |
if (read_error /= 0) then |
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write(error_unit,*) "Error reading paramfile core radius line 14: " |
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if (present(this_error)) this_error = -1 |
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return |
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end if |
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|
| 278 |
read(unit=param_unit,fmt=*,iostat=read_error) r_shell |
| 279 |
if (read_error /= 0) then |
| 280 |
write(error_unit,*) "Error reading paramfile shell radius line 15: " |
| 281 |
if (present(this_error)) this_error = -1 |
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return |
| 283 |
end if |
| 284 |
|
| 285 |
read(unit=param_unit,fmt=*,iostat=read_error) cell |
| 286 |
if (read_error /= 0) then |
| 287 |
write(error_unit,*) "Error reading paramfile cell length line 16: " |
| 288 |
if (present(this_error)) this_error = -1 |
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return |
| 290 |
end if |
| 291 |
|
| 292 |
read(unit=param_unit,fmt=*,iostat=read_error) vacancy_radius |
| 293 |
if (read_error /= 0) then |
| 294 |
write(error_unit,*) "Error reading paramfile vacancy radius line 17: " |
| 295 |
if (present(this_error)) this_error = -1 |
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return |
| 297 |
end if |
| 298 |
|
| 299 |
read(unit=param_unit,fmt=*,iostat=read_error) vacancy_fraction |
| 300 |
if (read_error /= 0) then |
| 301 |
write(error_unit,*) "Error reading paramfile vacancy fraction line 18: " |
| 302 |
if (present(this_error)) this_error = -1 |
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return |
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end if |
| 305 |
|
| 306 |
! read liquid params |
| 307 |
read(unit=param_unit,fmt=*,iostat=read_error) solute_model |
| 308 |
if (read_error /= 0) then |
| 309 |
write(error_unit,*) "Error reading paramfile solute Model line 19: " |
| 310 |
if (present(this_error)) this_error = -1 |
| 311 |
return |
| 312 |
end if |
| 313 |
|
| 314 |
read(unit=param_unit,fmt=*,iostat=read_error) solvent_model |
| 315 |
if (read_error /= 0) then |
| 316 |
write(error_unit,*) "Error reading paramfile solvent model line 20: " |
| 317 |
if (present(this_error)) this_error = -1 |
| 318 |
return |
| 319 |
end if |
| 320 |
|
| 321 |
read(unit=param_unit,fmt=*,iostat=read_error) solute_x |
| 322 |
if (read_error /= 0) then |
| 323 |
write(error_unit,*) "Error reading mol fraction line 21: " |
| 324 |
if (present(this_error)) this_error = -1 |
| 325 |
return |
| 326 |
end if |
| 327 |
|
| 328 |
read(unit=param_unit,fmt=*,iostat=read_error) density |
| 329 |
if (read_error /= 0) then |
| 330 |
write(error_unit,*) "Error reading paramfile density line 22: " |
| 331 |
if (present(this_error)) this_error = -1 |
| 332 |
return |
| 333 |
end if |
| 334 |
|
| 335 |
read(unit=param_unit,fmt=*,iostat=read_error) ncells |
| 336 |
if (read_error /= 0) then |
| 337 |
write(error_unit,*) "Error reading paramfile Number of cells line 23: " |
| 338 |
if (present(this_error)) this_error = -1 |
| 339 |
return |
| 340 |
end if |
| 341 |
|
| 342 |
! read MPI |
| 343 |
|
| 344 |
read(unit=param_unit,fmt=*,iostat=read_error) newtons_thrd |
| 345 |
if (read_error /= 0) then |
| 346 |
write(error_unit,*) "Error reading paramfile Newtons third law line 24: " |
| 347 |
if (present(this_error)) this_error = -1 |
| 348 |
return |
| 349 |
end if |
| 350 |
|
| 351 |
! . gamma for langevin dynamics |
| 352 |
read(unit=param_unit,fmt=*,iostat=read_error) eta |
| 353 |
if (read_error /= 0) then |
| 354 |
write(error_unit,*) "Error reading paramfile eta line 25: " |
| 355 |
if (present(this_error)) this_error = -1 |
| 356 |
return |
| 357 |
end if |
| 358 |
|
| 359 |
! . bath temperature for langevin dynamics |
| 360 |
read(unit=param_unit,fmt=*,iostat=read_error) bath_temp |
| 361 |
if (read_error /= 0) then |
| 362 |
write(error_unit,*) "Error reading paramfile bath_temp line 26: " |
| 363 |
if (present(this_error)) this_error = -1 |
| 364 |
return |
| 365 |
end if |
| 366 |
read(unit=param_unit,fmt=*,iostat=read_error) use_target_temp |
| 367 |
if (read_error /= 0) then |
| 368 |
write(error_unit,*) "Error reading paramfile use_target_temp line 27: " |
| 369 |
if (present(this_error)) this_error = -1 |
| 370 |
return |
| 371 |
end if |
| 372 |
|
| 373 |
! . skin radius for langevin dynamics |
| 374 |
read(unit=param_unit,fmt=*,iostat=read_error) langevin_skin_delta |
| 375 |
if (read_error /= 0) then |
| 376 |
write(error_unit,*) "Error reading paramfile langevin skin delta line 27: " |
| 377 |
if (present(this_error)) this_error = -1 |
| 378 |
return |
| 379 |
end if |
| 380 |
|
| 381 |
! . logical to use skin radius |
| 382 |
read(unit=param_unit,fmt=*,iostat=read_error) use_langevin_skin |
| 383 |
if (read_error /= 0) then |
| 384 |
write(error_unit,*) "Error reading paramfile langevin skin delta line 27: " |
| 385 |
if (present(this_error)) this_error = -1 |
| 386 |
return |
| 387 |
end if |
| 388 |
|
| 389 |
! . vacancy param |
| 390 |
read(unit=param_unit,fmt=*,iostat=read_error) print_vac |
| 391 |
if (read_error /= 0) then |
| 392 |
write(error_unit,*) "Error reading paramfile print_vac line 30: " |
| 393 |
if (present(this_error)) this_error = -1 |
| 394 |
return |
| 395 |
end if |
| 396 |
|
| 397 |
! . Nose hoover param |
| 398 |
! read(unit=param_unit,fmt=*,iostat=read_error) Q_mass |
| 399 |
! if (read_error /= 0) then |
| 400 |
! write(error_unit,*) "Error reading paramfile Q_mass line 31: " |
| 401 |
! if (present(this_error)) this_error = -1 |
| 402 |
! return |
| 403 |
! end if |
| 404 |
|
| 405 |
close(param_unit) |
| 406 |
|
| 407 |
if (use_target_temp) then |
| 408 |
bath_temp = target_temp |
| 409 |
end if |
| 410 |
|
| 411 |
|
| 412 |
|
| 413 |
end subroutine read_params |
| 414 |
|
| 415 |
|
| 416 |
|
| 417 |
end module parameter |
