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chuckv |
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!======================================================================= |
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! Parameter module |
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!======================================================================= |
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! Handles reading and distribution of parameters read from param file |
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! . 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 |
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! . mpi_dist_params distrubutes parameters to all nodes |
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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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public :: handle_args |
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public :: read_params |
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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 |
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character(len=80),public :: eam_pot_dir |
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real( kind = DP ),public :: dt |
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real( kind = DP ),public :: rcut |
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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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! 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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! 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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! for MPI |
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logical, public :: newtons_thrd |
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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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! vacancy parameter |
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logical,public :: print_vac |
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pconfort |
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! parameters for Nose-Hoover |
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chuckv |
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! real ( kind = DP ),public :: Q_mass |
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pconfort |
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chuckv |
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contains |
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subroutine handle_args(this_error) |
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integer, intent(out) :: this_error |
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this_error = 0 |
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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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return |
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end subroutine handle_args |
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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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! . 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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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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!! 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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if (present(this_error)) this_error = -1 |
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return |
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end if |
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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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chuckv |
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checktemp = .false. |
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chuckv |
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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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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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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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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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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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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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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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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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check_temp_steps = & |
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idint(checktemptime/dt) |
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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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239 |
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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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246 |
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write_config_steps = & |
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idint(time_between_configs/dt) |
248 |
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249 |
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read(unit=param_unit,fmt=*,iostat=read_error) iseed |
250 |
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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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256 |
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! read cluster params |
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read(unit=param_unit,fmt=*,iostat=read_error) core_model |
258 |
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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 |
261 |
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return |
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end if |
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264 |
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read(unit=param_unit,fmt=*,iostat=read_error) shell_model |
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if (read_error /= 0) then |
266 |
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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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271 |
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read(unit=param_unit,fmt=*,iostat=read_error) r_core |
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if (read_error /= 0) then |
273 |
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write(error_unit,*) "Error reading paramfile core radius line 14: " |
274 |
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if (present(this_error)) this_error = -1 |
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return |
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end if |
277 |
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278 |
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read(unit=param_unit,fmt=*,iostat=read_error) r_shell |
279 |
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if (read_error /= 0) then |
280 |
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write(error_unit,*) "Error reading paramfile shell radius line 15: " |
281 |
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if (present(this_error)) this_error = -1 |
282 |
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return |
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end if |
284 |
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285 |
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read(unit=param_unit,fmt=*,iostat=read_error) cell |
286 |
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if (read_error /= 0) then |
287 |
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write(error_unit,*) "Error reading paramfile cell length line 16: " |
288 |
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if (present(this_error)) this_error = -1 |
289 |
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return |
290 |
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end if |
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292 |
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read(unit=param_unit,fmt=*,iostat=read_error) vacancy_radius |
293 |
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if (read_error /= 0) then |
294 |
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write(error_unit,*) "Error reading paramfile vacancy radius line 17: " |
295 |
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if (present(this_error)) this_error = -1 |
296 |
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return |
297 |
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end if |
298 |
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299 |
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read(unit=param_unit,fmt=*,iostat=read_error) vacancy_fraction |
300 |
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if (read_error /= 0) then |
301 |
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write(error_unit,*) "Error reading paramfile vacancy fraction line 18: " |
302 |
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if (present(this_error)) this_error = -1 |
303 |
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return |
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end if |
305 |
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306 |
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! read liquid params |
307 |
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read(unit=param_unit,fmt=*,iostat=read_error) solute_model |
308 |
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if (read_error /= 0) then |
309 |
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write(error_unit,*) "Error reading paramfile solute Model line 19: " |
310 |
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if (present(this_error)) this_error = -1 |
311 |
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return |
312 |
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end if |
313 |
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314 |
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read(unit=param_unit,fmt=*,iostat=read_error) solvent_model |
315 |
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if (read_error /= 0) then |
316 |
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write(error_unit,*) "Error reading paramfile solvent model line 20: " |
317 |
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if (present(this_error)) this_error = -1 |
318 |
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return |
319 |
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end if |
320 |
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321 |
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read(unit=param_unit,fmt=*,iostat=read_error) solute_x |
322 |
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if (read_error /= 0) then |
323 |
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write(error_unit,*) "Error reading mol fraction line 21: " |
324 |
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if (present(this_error)) this_error = -1 |
325 |
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return |
326 |
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end if |
327 |
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328 |
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read(unit=param_unit,fmt=*,iostat=read_error) density |
329 |
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if (read_error /= 0) then |
330 |
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write(error_unit,*) "Error reading paramfile density line 22: " |
331 |
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if (present(this_error)) this_error = -1 |
332 |
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return |
333 |
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end if |
334 |
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335 |
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read(unit=param_unit,fmt=*,iostat=read_error) ncells |
336 |
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if (read_error /= 0) then |
337 |
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write(error_unit,*) "Error reading paramfile Number of cells line 23: " |
338 |
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if (present(this_error)) this_error = -1 |
339 |
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return |
340 |
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end if |
341 |
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342 |
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! read MPI |
343 |
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344 |
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read(unit=param_unit,fmt=*,iostat=read_error) newtons_thrd |
345 |
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if (read_error /= 0) then |
346 |
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write(error_unit,*) "Error reading paramfile Newtons third law line 24: " |
347 |
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if (present(this_error)) this_error = -1 |
348 |
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return |
349 |
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end if |
350 |
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351 |
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! . gamma for langevin dynamics |
352 |
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read(unit=param_unit,fmt=*,iostat=read_error) eta |
353 |
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if (read_error /= 0) then |
354 |
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write(error_unit,*) "Error reading paramfile eta line 25: " |
355 |
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if (present(this_error)) this_error = -1 |
356 |
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return |
357 |
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end if |
358 |
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359 |
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! . bath temperature for langevin dynamics |
360 |
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read(unit=param_unit,fmt=*,iostat=read_error) bath_temp |
361 |
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if (read_error /= 0) then |
362 |
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write(error_unit,*) "Error reading paramfile bath_temp line 26: " |
363 |
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if (present(this_error)) this_error = -1 |
364 |
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return |
365 |
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end if |
366 |
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read(unit=param_unit,fmt=*,iostat=read_error) use_target_temp |
367 |
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if (read_error /= 0) then |
368 |
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write(error_unit,*) "Error reading paramfile use_target_temp line 27: " |
369 |
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if (present(this_error)) this_error = -1 |
370 |
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return |
371 |
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end if |
372 |
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373 |
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! . skin radius for langevin dynamics |
374 |
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read(unit=param_unit,fmt=*,iostat=read_error) langevin_skin_delta |
375 |
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if (read_error /= 0) then |
376 |
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write(error_unit,*) "Error reading paramfile langevin skin delta line 27: " |
377 |
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if (present(this_error)) this_error = -1 |
378 |
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return |
379 |
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end if |
380 |
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381 |
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! . logical to use skin radius |
382 |
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read(unit=param_unit,fmt=*,iostat=read_error) use_langevin_skin |
383 |
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if (read_error /= 0) then |
384 |
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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 |
pconfort |
8 |
write(error_unit,*) "Error reading paramfile print_vac line 30: " |
393 |
chuckv |
4 |
if (present(this_error)) this_error = -1 |
394 |
|
|
return |
395 |
|
|
end if |
396 |
|
|
|
397 |
pconfort |
8 |
! . Nose hoover param |
398 |
chuckv |
9 |
! 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 |
pconfort |
8 |
|
405 |
chuckv |
4 |
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 |