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!======================================================================= |
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! Parameter module |
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!======================================================================= |
| 4 |
! Handles reading and distribution of parameters read from param file |
| 5 |
! . Contains: |
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! |
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! . Subroutines: |
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! . handle_args Interpets command line arguments |
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! . 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 |
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use io_units, ONLY : output_unit,error_unit |
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implicit none |
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|
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public :: handle_args |
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public :: read_params |
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|
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character(len=80),public :: paramfile |
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character(len=80),public :: file_prefix |
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character(len=80),public :: command |
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character(len=80),public :: sim_type |
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character(len=80),public :: ensemble |
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character(len=80),public :: force_field |
| 26 |
character(len=80),public :: eam_pot_dir |
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real( kind = DP ),public :: dt |
| 28 |
real( kind = DP ),public :: rcut |
| 29 |
real( kind = DP ),public :: skin_thickness |
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real( kind = DP ),public :: therm_variance |
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real( kind = DP ),public :: run_time |
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real( kind = DP ),public :: target_temp |
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integer,public :: iseed |
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integer,public :: check_temp_steps |
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integer,public :: write_config_steps |
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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 |
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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 |
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real( kind = DP ),public :: vacancy_fraction |
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|
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! used only in liquid sims: |
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character(len=10),public :: solute_model |
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character(len=10),public :: solvent_model |
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real( kind = DP ),public :: solute_x |
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real( kind = DP ),public :: density |
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integer,public :: ncells |
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|
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! 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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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 |
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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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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 |
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|
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! read cluster params |
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read(unit=param_unit,fmt=*,iostat=read_error) core_model |
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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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|
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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 |
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end if |
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|
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read(unit=param_unit,fmt=*,iostat=read_error) r_core |
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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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|
| 274 |
read(unit=param_unit,fmt=*,iostat=read_error) r_shell |
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if (read_error /= 0) then |
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write(error_unit,*) "Error reading paramfile shell radius line 15: " |
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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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|
| 281 |
read(unit=param_unit,fmt=*,iostat=read_error) cell |
| 282 |
if (read_error /= 0) then |
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write(error_unit,*) "Error reading paramfile cell length line 16: " |
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if (present(this_error)) this_error = -1 |
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return |
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end if |
| 287 |
|
| 288 |
read(unit=param_unit,fmt=*,iostat=read_error) vacancy_radius |
| 289 |
if (read_error /= 0) then |
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write(error_unit,*) "Error reading paramfile vacancy radius line 17: " |
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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) vacancy_fraction |
| 296 |
if (read_error /= 0) then |
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write(error_unit,*) "Error reading paramfile vacancy fraction line 18: " |
| 298 |
if (present(this_error)) this_error = -1 |
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return |
| 300 |
end if |
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|
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! read liquid params |
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read(unit=param_unit,fmt=*,iostat=read_error) solute_model |
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if (read_error /= 0) then |
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write(error_unit,*) "Error reading paramfile solute Model line 19: " |
| 306 |
if (present(this_error)) this_error = -1 |
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return |
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end if |
| 309 |
|
| 310 |
read(unit=param_unit,fmt=*,iostat=read_error) solvent_model |
| 311 |
if (read_error /= 0) then |
| 312 |
write(error_unit,*) "Error reading paramfile solvent model line 20: " |
| 313 |
if (present(this_error)) this_error = -1 |
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return |
| 315 |
end if |
| 316 |
|
| 317 |
read(unit=param_unit,fmt=*,iostat=read_error) solute_x |
| 318 |
if (read_error /= 0) then |
| 319 |
write(error_unit,*) "Error reading mol fraction line 21: " |
| 320 |
if (present(this_error)) this_error = -1 |
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return |
| 322 |
end if |
| 323 |
|
| 324 |
read(unit=param_unit,fmt=*,iostat=read_error) density |
| 325 |
if (read_error /= 0) then |
| 326 |
write(error_unit,*) "Error reading paramfile density line 22: " |
| 327 |
if (present(this_error)) this_error = -1 |
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return |
| 329 |
end if |
| 330 |
|
| 331 |
read(unit=param_unit,fmt=*,iostat=read_error) ncells |
| 332 |
if (read_error /= 0) then |
| 333 |
write(error_unit,*) "Error reading paramfile Number of cells line 23: " |
| 334 |
if (present(this_error)) this_error = -1 |
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return |
| 336 |
end if |
| 337 |
|
| 338 |
! read MPI |
| 339 |
|
| 340 |
read(unit=param_unit,fmt=*,iostat=read_error) newtons_thrd |
| 341 |
if (read_error /= 0) then |
| 342 |
write(error_unit,*) "Error reading paramfile Newtons third law line 24: " |
| 343 |
if (present(this_error)) this_error = -1 |
| 344 |
return |
| 345 |
end if |
| 346 |
|
| 347 |
! . gamma for langevin dynamics |
| 348 |
read(unit=param_unit,fmt=*,iostat=read_error) eta |
| 349 |
if (read_error /= 0) then |
| 350 |
write(error_unit,*) "Error reading paramfile eta line 25: " |
| 351 |
if (present(this_error)) this_error = -1 |
| 352 |
return |
| 353 |
end if |
| 354 |
|
| 355 |
! . bath temperature for langevin dynamics |
| 356 |
read(unit=param_unit,fmt=*,iostat=read_error) bath_temp |
| 357 |
if (read_error /= 0) then |
| 358 |
write(error_unit,*) "Error reading paramfile bath_temp line 26: " |
| 359 |
if (present(this_error)) this_error = -1 |
| 360 |
return |
| 361 |
end if |
| 362 |
read(unit=param_unit,fmt=*,iostat=read_error) use_target_temp |
| 363 |
if (read_error /= 0) then |
| 364 |
write(error_unit,*) "Error reading paramfile use_target_temp line 27: " |
| 365 |
if (present(this_error)) this_error = -1 |
| 366 |
return |
| 367 |
end if |
| 368 |
|
| 369 |
! . skin radius for langevin dynamics |
| 370 |
read(unit=param_unit,fmt=*,iostat=read_error) langevin_skin_delta |
| 371 |
if (read_error /= 0) then |
| 372 |
write(error_unit,*) "Error reading paramfile langevin skin delta line 27: " |
| 373 |
if (present(this_error)) this_error = -1 |
| 374 |
return |
| 375 |
end if |
| 376 |
|
| 377 |
! . logical to use skin radius |
| 378 |
read(unit=param_unit,fmt=*,iostat=read_error) use_langevin_skin |
| 379 |
if (read_error /= 0) then |
| 380 |
write(error_unit,*) "Error reading paramfile langevin skin delta line 27: " |
| 381 |
if (present(this_error)) this_error = -1 |
| 382 |
return |
| 383 |
end if |
| 384 |
|
| 385 |
! . vacancy param |
| 386 |
read(unit=param_unit,fmt=*,iostat=read_error) print_vac |
| 387 |
if (read_error /= 0) then |
| 388 |
write(error_unit,*) "Error reading paramfile print_vac line 29: " |
| 389 |
if (present(this_error)) this_error = -1 |
| 390 |
return |
| 391 |
end if |
| 392 |
|
| 393 |
close(param_unit) |
| 394 |
|
| 395 |
if (use_target_temp) then |
| 396 |
bath_temp = target_temp |
| 397 |
end if |
| 398 |
|
| 399 |
|
| 400 |
|
| 401 |
end subroutine read_params |
| 402 |
|
| 403 |
|
| 404 |
|
| 405 |
end module parameter |
