| 1 |
chuckv |
4 |
!======================================================================= |
| 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 |
| 11 |
|
|
|
| 12 |
|
|
module parameter |
| 13 |
|
|
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 |
| 19 |
|
|
|
| 20 |
|
|
character(len=80),public :: paramfile |
| 21 |
|
|
character(len=80),public :: file_prefix |
| 22 |
|
|
character(len=80),public :: command |
| 23 |
|
|
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 |
| 37 |
|
|
|
| 38 |
|
|
! used only in cluster sims: |
| 39 |
|
|
character(len=10),public :: core_model |
| 40 |
|
|
character(len=10),public :: shell_model |
| 41 |
|
|
real( kind = DP ),public :: r_core |
| 42 |
|
|
real( kind = DP ),public :: r_shell |
| 43 |
|
|
real( kind = DP ),public :: cell |
| 44 |
|
|
real( kind = DP ),public :: vacancy_radius |
| 45 |
|
|
real( kind = DP ),public :: vacancy_fraction |
| 46 |
|
|
|
| 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 |
| 55 |
|
|
|
| 56 |
|
|
logical, public :: newtons_thrd |
| 57 |
|
|
|
| 58 |
|
|
! langevin variables |
| 59 |
|
|
real ( kind = DP ) :: eta !. viscosity in poise |
| 60 |
|
|
real ( kind = DP ) :: bath_temp |
| 61 |
|
|
real ( kind = DP ) :: langevin_skin_delta |
| 62 |
|
|
logical :: use_langevin_skin |
| 63 |
|
|
logical :: use_target_temp |
| 64 |
|
|
|
| 65 |
|
|
! vacancy parameter |
| 66 |
|
|
logical,public :: print_vac |
| 67 |
|
|
|
| 68 |
pconfort |
8 |
! parameters for Nose-Hoover |
| 69 |
|
|
real ( kind = DP ),public :: omega |
| 70 |
|
|
real ( kind = DP ),public :: zeta |
| 71 |
|
|
|
| 72 |
chuckv |
4 |
contains |
| 73 |
|
|
|
| 74 |
|
|
|
| 75 |
|
|
subroutine handle_args(this_error) |
| 76 |
|
|
|
| 77 |
|
|
integer, intent(out) :: this_error |
| 78 |
|
|
|
| 79 |
|
|
this_error = 0 |
| 80 |
|
|
|
| 81 |
|
|
select case (command) |
| 82 |
|
|
case ('input') |
| 83 |
|
|
checktemp = .false. |
| 84 |
|
|
case ('resample') |
| 85 |
|
|
if ((ensemble.eq.'NVT') .or. & |
| 86 |
|
|
(ensemble.eq.'langevin')) & |
| 87 |
|
|
then |
| 88 |
|
|
checktemp = .false. |
| 89 |
|
|
else |
| 90 |
|
|
checktemp = .true. |
| 91 |
|
|
endif |
| 92 |
|
|
case ('setup') |
| 93 |
|
|
if ((ensemble.eq.'NVT') .or. & |
| 94 |
|
|
(ensemble.eq.'langevin')) & |
| 95 |
|
|
then |
| 96 |
|
|
checktemp = .false. |
| 97 |
|
|
else |
| 98 |
|
|
checktemp = .true. |
| 99 |
|
|
endif |
| 100 |
|
|
case default |
| 101 |
|
|
this_error = -1 |
| 102 |
|
|
end select |
| 103 |
|
|
|
| 104 |
|
|
return |
| 105 |
|
|
end subroutine handle_args |
| 106 |
|
|
|
| 107 |
|
|
subroutine read_params(this_error) |
| 108 |
|
|
use file_units, ONLY : next_unit |
| 109 |
|
|
integer, optional :: this_error |
| 110 |
|
|
integer :: read_error |
| 111 |
|
|
character(len=120) :: msg |
| 112 |
|
|
real( kind = DP ) :: time_between_configs, checktemptime |
| 113 |
|
|
integer :: param_unit |
| 114 |
|
|
integer :: file_open_error |
| 115 |
|
|
|
| 116 |
|
|
! . Get next available stream unit |
| 117 |
|
|
param_unit = next_unit() |
| 118 |
|
|
! . Init file subroutine error reporting |
| 119 |
|
|
if (present(this_error)) this_error = 0 |
| 120 |
|
|
|
| 121 |
|
|
open(unit=param_unit, file=paramfile, status='old', iostat=file_open_error, & |
| 122 |
|
|
action='read') |
| 123 |
|
|
if (file_open_error /= 0) then |
| 124 |
|
|
write(msg,*) 'Error in opening paramfile ', paramfile |
| 125 |
|
|
if (present(this_error)) this_error = -1 |
| 126 |
|
|
return |
| 127 |
|
|
end if |
| 128 |
|
|
|
| 129 |
|
|
!! Read each of the parameters in and check for correctness |
| 130 |
|
|
read(unit=param_unit,fmt=*,iostat=read_error) sim_type !Simulation type |
| 131 |
|
|
if (read_error == 0) then |
| 132 |
|
|
select case (sim_type) |
| 133 |
|
|
case ('liquid') |
| 134 |
|
|
case ('cluster') |
| 135 |
|
|
case default |
| 136 |
|
|
write(error_unit,*) "Error in paramfile line 1: " |
| 137 |
|
|
write(error_unit,*) "Simulation must be liquid or cluster" |
| 138 |
|
|
if (present(this_error)) this_error = -1 |
| 139 |
|
|
return |
| 140 |
|
|
end select |
| 141 |
|
|
else |
| 142 |
|
|
write(error_unit,*) "Error reading paramfile sim_type line 1: " |
| 143 |
|
|
|
| 144 |
|
|
if (present(this_error)) this_error = -1 |
| 145 |
|
|
return |
| 146 |
|
|
end if |
| 147 |
|
|
|
| 148 |
|
|
|
| 149 |
|
|
read(unit=param_unit,fmt=*,iostat=read_error) ensemble ! ensemble for simulation |
| 150 |
|
|
if (read_error == 0) then |
| 151 |
|
|
select case (ensemble) |
| 152 |
|
|
case ('NVE') |
| 153 |
|
|
case ('NVT') |
| 154 |
|
|
case ('langevin') |
| 155 |
|
|
case default |
| 156 |
|
|
write(error_unit,*) "Error in paramfile line 2: " |
| 157 |
|
|
write(error_unit,*) "Ensemble must be NVE or NVT or langevin" |
| 158 |
|
|
|
| 159 |
|
|
if (present(this_error)) this_error = -1 |
| 160 |
|
|
return |
| 161 |
|
|
end select |
| 162 |
|
|
else |
| 163 |
|
|
write(error_unit,*) "Error reading paramfile ensemble line 2: " |
| 164 |
|
|
if (present(this_error)) this_error = -1 |
| 165 |
|
|
return |
| 166 |
|
|
end if |
| 167 |
|
|
|
| 168 |
|
|
|
| 169 |
|
|
read(unit=param_unit,fmt=*,iostat=read_error) force_field !Force field model used in simulation |
| 170 |
|
|
if (read_error == 0) then |
| 171 |
|
|
select case (force_field) |
| 172 |
|
|
case ('lj') |
| 173 |
|
|
case ('eam') |
| 174 |
|
|
case ('glue') |
| 175 |
|
|
case ('goddard') |
| 176 |
|
|
case default |
| 177 |
|
|
write(error_unit,*) "Error in paramfile line 3: " |
| 178 |
|
|
write(error_unit,*) "Valid forcefieds are: " |
| 179 |
|
|
write(error_unit,*) "lj" |
| 180 |
|
|
write(error_unit,*) "eam" |
| 181 |
|
|
write(error_unit,*) "goddard" |
| 182 |
|
|
write(error_unit,*) "glue" |
| 183 |
|
|
if (present(this_error)) this_error = -1 |
| 184 |
|
|
return |
| 185 |
|
|
end select |
| 186 |
|
|
else |
| 187 |
|
|
write(error_unit,*) "Error reading paramfile force_field line 3: " |
| 188 |
|
|
if (present(this_error)) this_error = -1 |
| 189 |
|
|
return |
| 190 |
|
|
end if |
| 191 |
|
|
|
| 192 |
|
|
|
| 193 |
|
|
read(unit=param_unit,fmt=*,iostat=read_error) eam_pot_dir |
| 194 |
|
|
if (read_error /= 0) then |
| 195 |
|
|
write(error_unit,*) "Error reading paramfile eam pot dir line 4: " |
| 196 |
|
|
if (present(this_error)) this_error = -1 |
| 197 |
|
|
return |
| 198 |
|
|
end if |
| 199 |
|
|
|
| 200 |
|
|
|
| 201 |
|
|
read(unit=param_unit,fmt=*,iostat=read_error) dt |
| 202 |
|
|
if (read_error /= 0) then |
| 203 |
|
|
write(error_unit,*) "Error reading paramfile time step line 5: " |
| 204 |
|
|
if (present(this_error)) this_error = -1 |
| 205 |
|
|
return |
| 206 |
|
|
end if |
| 207 |
|
|
|
| 208 |
|
|
read(unit=param_unit,fmt=*,iostat=read_error) rcut ! OK if zero, will be set by forcefield if possible |
| 209 |
|
|
if (read_error /= 0) then |
| 210 |
|
|
write(error_unit,*) "Error reading paramfile rcut line 6: " |
| 211 |
|
|
if (present(this_error)) this_error = -1 |
| 212 |
|
|
return |
| 213 |
|
|
end if |
| 214 |
|
|
|
| 215 |
|
|
read(unit=param_unit,fmt=*,iostat=read_error) skin_thickness |
| 216 |
|
|
if (read_error /= 0) then |
| 217 |
|
|
write(error_unit,*) "Error reading paramfile skin_thinkness line 7: " |
| 218 |
|
|
if (present(this_error)) this_error = -1 |
| 219 |
|
|
return |
| 220 |
|
|
end if |
| 221 |
|
|
|
| 222 |
|
|
read(unit=param_unit,fmt=*,iostat=read_error) checktemptime |
| 223 |
|
|
if (read_error /= 0) then |
| 224 |
|
|
write(error_unit,*) "Error reading paramfile checktemptime line 8: " |
| 225 |
|
|
if (present(this_error)) this_error = -1 |
| 226 |
|
|
return |
| 227 |
|
|
end if |
| 228 |
|
|
|
| 229 |
|
|
check_temp_steps = & |
| 230 |
|
|
idint(checktemptime/dt) |
| 231 |
|
|
|
| 232 |
|
|
read(unit=param_unit,fmt=*,iostat=read_error) therm_variance |
| 233 |
|
|
if (read_error /= 0) then |
| 234 |
|
|
write(error_unit,*) "Error reading paramfile therm_variance line 9: " |
| 235 |
|
|
if (present(this_error)) this_error = -1 |
| 236 |
|
|
return |
| 237 |
|
|
end if |
| 238 |
|
|
|
| 239 |
|
|
read(unit=param_unit,fmt=*,iostat=read_error) time_between_configs |
| 240 |
|
|
if (read_error /= 0) then |
| 241 |
|
|
write(error_unit,*) "Error reading paramfile dump config time line 10: " |
| 242 |
|
|
if (present(this_error)) this_error = -1 |
| 243 |
|
|
return |
| 244 |
|
|
end if |
| 245 |
|
|
|
| 246 |
|
|
write_config_steps = & |
| 247 |
|
|
idint(time_between_configs/dt) |
| 248 |
|
|
|
| 249 |
|
|
read(unit=param_unit,fmt=*,iostat=read_error) iseed |
| 250 |
|
|
if (read_error /= 0) then |
| 251 |
|
|
write(error_unit,*) "Error reading paramfile iseed line 11: " |
| 252 |
|
|
if (present(this_error)) this_error = -1 |
| 253 |
|
|
return |
| 254 |
|
|
end if |
| 255 |
|
|
|
| 256 |
|
|
! read cluster params |
| 257 |
|
|
read(unit=param_unit,fmt=*,iostat=read_error) core_model |
| 258 |
|
|
if (read_error /= 0) then |
| 259 |
|
|
write(error_unit,*) "Error reading paramfile core model line 12: " |
| 260 |
|
|
if (present(this_error)) this_error = -1 |
| 261 |
|
|
return |
| 262 |
|
|
end if |
| 263 |
|
|
|
| 264 |
|
|
read(unit=param_unit,fmt=*,iostat=read_error) shell_model |
| 265 |
|
|
if (read_error /= 0) then |
| 266 |
|
|
write(error_unit,*) "Error reading paramfile shell model line 13: " |
| 267 |
|
|
if (present(this_error)) this_error = -1 |
| 268 |
|
|
return |
| 269 |
|
|
end if |
| 270 |
|
|
|
| 271 |
|
|
read(unit=param_unit,fmt=*,iostat=read_error) r_core |
| 272 |
|
|
if (read_error /= 0) then |
| 273 |
|
|
write(error_unit,*) "Error reading paramfile core radius line 14: " |
| 274 |
|
|
if (present(this_error)) this_error = -1 |
| 275 |
|
|
return |
| 276 |
|
|
end if |
| 277 |
|
|
|
| 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 |
| 282 |
|
|
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 |
| 289 |
|
|
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 |
| 296 |
|
|
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 |
| 303 |
|
|
return |
| 304 |
|
|
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 |
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 |
|
|
read(unit=param_unit,fmt=*,iostat=read_error) omega |
| 399 |
|
|
if (read_error /= 0) then |
| 400 |
|
|
write(error_unit,*) "Error reading paramfile omega line 31: " |
| 401 |
|
|
if (present(this_error)) this_error = -1 |
| 402 |
|
|
return |
| 403 |
|
|
end if |
| 404 |
|
|
|
| 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 |
