| 1 |
!! Fortran interface to C entry plug. |
| 2 |
|
| 3 |
module simulation |
| 4 |
use definitions |
| 5 |
use neighborLists |
| 6 |
use vector_class |
| 7 |
use atype_module |
| 8 |
#ifdef IS_MPI |
| 9 |
use mpiSimulation |
| 10 |
#endif |
| 11 |
|
| 12 |
implicit none |
| 13 |
PRIVATE |
| 14 |
|
| 15 |
#define __FORTRAN90 |
| 16 |
#include "fSimulation.h" |
| 17 |
|
| 18 |
type (simtype), public :: thisSim |
| 19 |
|
| 20 |
logical, save :: simulation_setup_complete = .false. |
| 21 |
|
| 22 |
integer :: natoms |
| 23 |
integer, public, save :: nExcludes_Global = 0 |
| 24 |
integer, public, save :: nExcludes_Local = 0 |
| 25 |
|
| 26 |
real(kind=dp), save :: rcut2 = 0.0_DP |
| 27 |
real(kind=dp), save :: rcut6 = 0.0_DP |
| 28 |
real(kind=dp), save :: rlist2 = 0.0_DP |
| 29 |
real(kind=dp), public, dimension(3), save :: box |
| 30 |
|
| 31 |
#ifdef IS_MPI |
| 32 |
real( kind = dp ), allocatable, dimension(:,:), public :: q_Row |
| 33 |
real( kind = dp ), allocatable, dimension(:,:), public :: q_Col |
| 34 |
real( kind = dp ), allocatable, dimension(:,:), public :: u_l_Row |
| 35 |
real( kind = dp ), allocatable, dimension(:,:), public :: u_l_Col |
| 36 |
real( kind = dp ), allocatable, dimension(:,:), public :: A_Row |
| 37 |
real( kind = dp ), allocatable, dimension(:,:), public :: A_Col |
| 38 |
|
| 39 |
real( kind = dp ), allocatable, dimension(:), public :: pot_Row |
| 40 |
real( kind = dp ), allocatable, dimension(:), public :: pot_Col |
| 41 |
real( kind = dp ), allocatable, dimension(:), public :: pot_Temp |
| 42 |
real( kind = dp ), allocatable, dimension(:,:), public :: f_Row |
| 43 |
real( kind = dp ), allocatable, dimension(:,:), public :: f_Col |
| 44 |
real( kind = dp ), allocatable, dimension(:,:), public :: f_Temp |
| 45 |
real( kind = dp ), allocatable, dimension(:,:), public :: t_Row |
| 46 |
real( kind = dp ), allocatable, dimension(:,:), public :: t_Col |
| 47 |
real( kind = dp ), allocatable, dimension(:,:), public :: t_Temp |
| 48 |
real( kind = dp ), allocatable, dimension(:,:), public :: rf_Row |
| 49 |
real( kind = dp ), allocatable, dimension(:,:), public :: rf_Col |
| 50 |
real( kind = dp ), allocatable, dimension(:,:), public :: rf_Temp |
| 51 |
|
| 52 |
integer, allocatable, dimension(:), public :: atid_Row |
| 53 |
integer, allocatable, dimension(:), public :: atid_Col |
| 54 |
#else |
| 55 |
integer, allocatable, dimension(:), public :: atid |
| 56 |
#endif |
| 57 |
real( kind = dp ), allocatable, dimension(:,:), public :: rf |
| 58 |
integer, allocatable, dimension(:,:), public :: excludesLocal |
| 59 |
integer, allocatable, dimension(:), public :: excludesGlobal |
| 60 |
real(kind = dp), dimension(9), public :: tau_Temp = 0.0_dp |
| 61 |
real(kind = dp), public :: virial_Temp = 0.0_dp |
| 62 |
|
| 63 |
public :: SimulationSetup |
| 64 |
public :: getBox |
| 65 |
public :: getRcut |
| 66 |
public :: getRlist |
| 67 |
public :: getRrf |
| 68 |
public :: getRt |
| 69 |
public :: getDielect |
| 70 |
public :: getNlocal |
| 71 |
public :: SimUsesPBC |
| 72 |
public :: SimUsesLJ |
| 73 |
public :: SimUsesDipoles |
| 74 |
public :: SimUsesSticky |
| 75 |
public :: SimUsesRF |
| 76 |
public :: SimUsesGB |
| 77 |
public :: SimUsesEAM |
| 78 |
public :: SimRequiresPrepairCalc |
| 79 |
public :: SimRequiresPostpairCalc |
| 80 |
public :: SimUsesDirectionalAtoms |
| 81 |
|
| 82 |
interface getBox |
| 83 |
module procedure getBox_3d |
| 84 |
module procedure getBox_dim |
| 85 |
end interface |
| 86 |
|
| 87 |
contains |
| 88 |
|
| 89 |
subroutine SimulationSetup(setThisSim, nComponents, c_idents, & |
| 90 |
CnLocalExcludes, CexcludesLocal, CnGlobalExcludes, CexcludesGlobal, & |
| 91 |
status) |
| 92 |
type (simtype) :: setThisSim |
| 93 |
integer, intent(inout) :: nComponents |
| 94 |
integer, dimension(nComponents),intent(inout) :: c_idents |
| 95 |
|
| 96 |
integer :: CnLocalExcludes |
| 97 |
integer, dimension(2,CnLocalExcludes), intent(in) :: CexcludesLocal |
| 98 |
integer :: CnGlobalExcludes |
| 99 |
integer, dimension(CnGlobalExcludes), intent(in) :: CexcludesGlobal |
| 100 |
!! Result status, success = 0, status = -1 |
| 101 |
integer, intent(out) :: status |
| 102 |
integer :: i, me, thisStat, alloc_stat, myNode |
| 103 |
#ifdef IS_MPI |
| 104 |
integer, allocatable, dimension(:) :: c_idents_Row |
| 105 |
integer, allocatable, dimension(:) :: c_idents_Col |
| 106 |
integer :: nrow |
| 107 |
integer :: ncol |
| 108 |
#endif |
| 109 |
|
| 110 |
simulation_setup_complete = .false. |
| 111 |
status = 0 |
| 112 |
|
| 113 |
! copy C struct into fortran type |
| 114 |
thisSim = setThisSim |
| 115 |
natoms = nComponents |
| 116 |
rcut2 = thisSim%rcut * thisSim%rcut |
| 117 |
rcut6 = rcut2 * rcut2 * rcut2 |
| 118 |
rlist2 = thisSim%rlist * thisSim%rlist |
| 119 |
box = thisSim%box |
| 120 |
nExcludes_Global = CnGlobalExcludes |
| 121 |
nExcludes_Local = CnLocalExcludes |
| 122 |
|
| 123 |
call setupGlobals(thisStat) |
| 124 |
if (thisStat /= 0) then |
| 125 |
status = -1 |
| 126 |
return |
| 127 |
endif |
| 128 |
|
| 129 |
#ifdef IS_MPI |
| 130 |
! We can only set up forces if mpiSimulation has been setup. |
| 131 |
if (.not. isMPISimSet()) then |
| 132 |
write(default_error,*) "MPI is not set" |
| 133 |
status = -1 |
| 134 |
return |
| 135 |
endif |
| 136 |
nrow = getNrow(plan_row) |
| 137 |
ncol = getNcol(plan_col) |
| 138 |
mynode = getMyNode() |
| 139 |
|
| 140 |
allocate(c_idents_Row(nrow),stat=alloc_stat) |
| 141 |
if (alloc_stat /= 0 ) then |
| 142 |
status = -1 |
| 143 |
return |
| 144 |
endif |
| 145 |
|
| 146 |
allocate(c_idents_Col(ncol),stat=alloc_stat) |
| 147 |
if (alloc_stat /= 0 ) then |
| 148 |
status = -1 |
| 149 |
return |
| 150 |
endif |
| 151 |
|
| 152 |
call gather(c_idents, c_idents_Row, plan_row) |
| 153 |
call gather(c_idents, c_idents_Col, plan_col) |
| 154 |
|
| 155 |
do i = 1, nrow |
| 156 |
me = getFirstMatchingElement(atypes, "c_ident", c_idents_Row(i)) |
| 157 |
atid_Row(i) = me |
| 158 |
enddo |
| 159 |
|
| 160 |
do i = 1, ncol |
| 161 |
me = getFirstMatchingElement(atypes, "c_ident", c_idents_Col(i)) |
| 162 |
atid_Col(i) = me |
| 163 |
enddo |
| 164 |
|
| 165 |
!! free temporary ident arrays |
| 166 |
if (allocated(c_idents_Col)) then |
| 167 |
deallocate(c_idents_Col) |
| 168 |
end if |
| 169 |
if (allocated(c_idents_Row)) then |
| 170 |
deallocate(c_idents_Row) |
| 171 |
endif |
| 172 |
|
| 173 |
#else |
| 174 |
do i = 1, nComponents |
| 175 |
|
| 176 |
me = getFirstMatchingElement(atypes, "c_ident", c_idents(i)) |
| 177 |
atid(i) = me |
| 178 |
|
| 179 |
enddo |
| 180 |
#endif |
| 181 |
|
| 182 |
!! Create neighbor lists |
| 183 |
call expandNeighborList(nComponents, thisStat) |
| 184 |
if (thisStat /= 0) then |
| 185 |
status = -1 |
| 186 |
return |
| 187 |
endif |
| 188 |
|
| 189 |
do i = 1, nExcludes_Local |
| 190 |
excludesLocal(1,i) = CexcludesLocal(1,i) |
| 191 |
excludesLocal(2,i) = CexcludesLocal(2,i) |
| 192 |
enddo |
| 193 |
|
| 194 |
do i = 1, nExcludes_Global |
| 195 |
excludesGlobal(i) = CexcludesGlobal(i) |
| 196 |
enddo |
| 197 |
|
| 198 |
if (status == 0) simulation_setup_complete = .true. |
| 199 |
|
| 200 |
end subroutine SimulationSetup |
| 201 |
|
| 202 |
subroutine change_box_size(new_box_size) |
| 203 |
real(kind=dp), dimension(3) :: new_box_size |
| 204 |
thisSim%box = new_box_size |
| 205 |
box = thisSim%box |
| 206 |
end subroutine change_box_size |
| 207 |
|
| 208 |
function getBox_3d() result(thisBox) |
| 209 |
real( kind = dp ), dimension(3) :: thisBox |
| 210 |
thisBox = thisSim%box |
| 211 |
end function getBox_3d |
| 212 |
|
| 213 |
function getBox_dim(dim) result(thisBox) |
| 214 |
integer, intent(in) :: dim |
| 215 |
real( kind = dp ) :: thisBox |
| 216 |
|
| 217 |
thisBox = thisSim%box(dim) |
| 218 |
end function getBox_dim |
| 219 |
|
| 220 |
subroutine getRcut(thisrcut,rc2,rc6,status) |
| 221 |
real( kind = dp ), intent(out) :: thisrcut |
| 222 |
real( kind = dp ), intent(out), optional :: rc2 |
| 223 |
real( kind = dp ), intent(out), optional :: rc6 |
| 224 |
integer, optional :: status |
| 225 |
|
| 226 |
if (present(status)) status = 0 |
| 227 |
|
| 228 |
if (.not.simulation_setup_complete ) then |
| 229 |
if (present(status)) status = -1 |
| 230 |
return |
| 231 |
end if |
| 232 |
|
| 233 |
thisrcut = thisSim%rcut |
| 234 |
if(present(rc2)) rc2 = rcut2 |
| 235 |
if(present(rc6)) rc6 = rcut6 |
| 236 |
end subroutine getRcut |
| 237 |
|
| 238 |
subroutine getRlist(thisrlist,rl2,status) |
| 239 |
real( kind = dp ), intent(out) :: thisrlist |
| 240 |
real( kind = dp ), intent(out), optional :: rl2 |
| 241 |
|
| 242 |
integer, optional :: status |
| 243 |
|
| 244 |
if (present(status)) status = 0 |
| 245 |
|
| 246 |
if (.not.simulation_setup_complete ) then |
| 247 |
if (present(status)) status = -1 |
| 248 |
return |
| 249 |
end if |
| 250 |
|
| 251 |
thisrlist = thisSim%rlist |
| 252 |
if(present(rl2)) rl2 = rlist2 |
| 253 |
end subroutine getRlist |
| 254 |
|
| 255 |
function getRrf() result(rrf) |
| 256 |
real( kind = dp ) :: rrf |
| 257 |
rrf = thisSim%rrf |
| 258 |
end function getRrf |
| 259 |
|
| 260 |
function getRt() result(rt) |
| 261 |
real( kind = dp ) :: rt |
| 262 |
rt = thisSim%rt |
| 263 |
end function getRt |
| 264 |
|
| 265 |
function getDielect() result(dielect) |
| 266 |
real( kind = dp ) :: dielect |
| 267 |
dielect = thisSim%dielect |
| 268 |
end function getDielect |
| 269 |
|
| 270 |
pure function getNlocal() result(nlocal) |
| 271 |
integer :: nlocal |
| 272 |
nlocal = natoms |
| 273 |
end function getNlocal |
| 274 |
|
| 275 |
function SimUsesPBC() result(doesit) |
| 276 |
logical :: doesit |
| 277 |
doesit = thisSim%SIM_uses_PBC |
| 278 |
end function SimUsesPBC |
| 279 |
|
| 280 |
function SimUsesLJ() result(doesit) |
| 281 |
logical :: doesit |
| 282 |
doesit = thisSim%SIM_uses_LJ |
| 283 |
end function SimUsesLJ |
| 284 |
|
| 285 |
function SimUsesSticky() result(doesit) |
| 286 |
logical :: doesit |
| 287 |
doesit = thisSim%SIM_uses_sticky |
| 288 |
end function SimUsesSticky |
| 289 |
|
| 290 |
function SimUsesDipoles() result(doesit) |
| 291 |
logical :: doesit |
| 292 |
doesit = thisSim%SIM_uses_dipoles |
| 293 |
end function SimUsesDipoles |
| 294 |
|
| 295 |
function SimUsesRF() result(doesit) |
| 296 |
logical :: doesit |
| 297 |
doesit = thisSim%SIM_uses_RF |
| 298 |
end function SimUsesRF |
| 299 |
|
| 300 |
function SimUsesGB() result(doesit) |
| 301 |
logical :: doesit |
| 302 |
doesit = thisSim%SIM_uses_GB |
| 303 |
end function SimUsesGB |
| 304 |
|
| 305 |
function SimUsesEAM() result(doesit) |
| 306 |
logical :: doesit |
| 307 |
doesit = thisSim%SIM_uses_EAM |
| 308 |
end function SimUsesEAM |
| 309 |
|
| 310 |
function SimUsesDirectionalAtoms() result(doesit) |
| 311 |
logical :: doesit |
| 312 |
doesit = thisSim%SIM_uses_dipoles .or. thisSim%SIM_uses_sticky .or. & |
| 313 |
thisSim%SIM_uses_GB .or. thisSim%SIM_uses_RF |
| 314 |
end function SimUsesDirectionalAtoms |
| 315 |
|
| 316 |
function SimRequiresPrepairCalc() result(doesit) |
| 317 |
logical :: doesit |
| 318 |
doesit = thisSim%SIM_uses_EAM |
| 319 |
end function SimRequiresPrepairCalc |
| 320 |
|
| 321 |
function SimRequiresPostpairCalc() result(doesit) |
| 322 |
logical :: doesit |
| 323 |
doesit = thisSim%SIM_uses_RF |
| 324 |
end function SimRequiresPostpairCalc |
| 325 |
|
| 326 |
subroutine setupGlobals(thisStat) |
| 327 |
integer, intent(out) :: thisStat |
| 328 |
integer :: nrow |
| 329 |
integer :: ncol |
| 330 |
integer :: nlocal |
| 331 |
integer :: ndim = 3 |
| 332 |
integer :: alloc_stat |
| 333 |
|
| 334 |
thisStat = 0 |
| 335 |
|
| 336 |
#ifdef IS_MPI |
| 337 |
nrow = getNrow(plan_row) |
| 338 |
ncol = getNcol(plan_col) |
| 339 |
#endif |
| 340 |
nlocal = getNlocal() |
| 341 |
|
| 342 |
call freeGlobals() |
| 343 |
|
| 344 |
#ifdef IS_MPI |
| 345 |
|
| 346 |
allocate(q_Row(ndim,nrow),stat=alloc_stat) |
| 347 |
if (alloc_stat /= 0 ) then |
| 348 |
thisStat = -1 |
| 349 |
return |
| 350 |
endif |
| 351 |
|
| 352 |
allocate(q_Col(ndim,ncol),stat=alloc_stat) |
| 353 |
if (alloc_stat /= 0 ) then |
| 354 |
thisStat = -1 |
| 355 |
return |
| 356 |
endif |
| 357 |
|
| 358 |
allocate(u_l_Row(ndim,nrow),stat=alloc_stat) |
| 359 |
if (alloc_stat /= 0 ) then |
| 360 |
thisStat = -1 |
| 361 |
return |
| 362 |
endif |
| 363 |
|
| 364 |
allocate(u_l_Col(ndim,ncol),stat=alloc_stat) |
| 365 |
if (alloc_stat /= 0 ) then |
| 366 |
thisStat = -1 |
| 367 |
return |
| 368 |
endif |
| 369 |
|
| 370 |
allocate(A_row(9,nrow),stat=alloc_stat) |
| 371 |
if (alloc_stat /= 0 ) then |
| 372 |
thisStat = -1 |
| 373 |
return |
| 374 |
endif |
| 375 |
|
| 376 |
allocate(A_Col(9,ncol),stat=alloc_stat) |
| 377 |
if (alloc_stat /= 0 ) then |
| 378 |
thisStat = -1 |
| 379 |
return |
| 380 |
endif |
| 381 |
|
| 382 |
allocate(pot_row(nrow),stat=alloc_stat) |
| 383 |
if (alloc_stat /= 0 ) then |
| 384 |
thisStat = -1 |
| 385 |
return |
| 386 |
endif |
| 387 |
|
| 388 |
allocate(pot_Col(ncol),stat=alloc_stat) |
| 389 |
if (alloc_stat /= 0 ) then |
| 390 |
thisStat = -1 |
| 391 |
return |
| 392 |
endif |
| 393 |
|
| 394 |
allocate(pot_Temp(nlocal),stat=alloc_stat) |
| 395 |
if (alloc_stat /= 0 ) then |
| 396 |
thisStat = -1 |
| 397 |
return |
| 398 |
endif |
| 399 |
|
| 400 |
allocate(f_Row(ndim,nrow),stat=alloc_stat) |
| 401 |
if (alloc_stat /= 0 ) then |
| 402 |
thisStat = -1 |
| 403 |
return |
| 404 |
endif |
| 405 |
|
| 406 |
allocate(f_Col(ndim,ncol),stat=alloc_stat) |
| 407 |
if (alloc_stat /= 0 ) then |
| 408 |
thisStat = -1 |
| 409 |
return |
| 410 |
endif |
| 411 |
|
| 412 |
allocate(f_Temp(ndim,nlocal),stat=alloc_stat) |
| 413 |
if (alloc_stat /= 0 ) then |
| 414 |
thisStat = -1 |
| 415 |
return |
| 416 |
endif |
| 417 |
|
| 418 |
allocate(t_Row(ndim,nrow),stat=alloc_stat) |
| 419 |
if (alloc_stat /= 0 ) then |
| 420 |
thisStat = -1 |
| 421 |
return |
| 422 |
endif |
| 423 |
|
| 424 |
allocate(t_Col(ndim,ncol),stat=alloc_stat) |
| 425 |
if (alloc_stat /= 0 ) then |
| 426 |
thisStat = -1 |
| 427 |
return |
| 428 |
endif |
| 429 |
|
| 430 |
allocate(t_temp(ndim,nlocal),stat=alloc_stat) |
| 431 |
if (alloc_stat /= 0 ) then |
| 432 |
thisStat = -1 |
| 433 |
return |
| 434 |
endif |
| 435 |
|
| 436 |
allocate(atid_Row(nrow),stat=alloc_stat) |
| 437 |
if (alloc_stat /= 0 ) then |
| 438 |
thisStat = -1 |
| 439 |
return |
| 440 |
endif |
| 441 |
|
| 442 |
allocate(atid_Col(ncol),stat=alloc_stat) |
| 443 |
if (alloc_stat /= 0 ) then |
| 444 |
thisStat = -1 |
| 445 |
return |
| 446 |
endif |
| 447 |
|
| 448 |
allocate(rf_Row(ndim,nrow),stat=alloc_stat) |
| 449 |
if (alloc_stat /= 0 ) then |
| 450 |
thisStat = -1 |
| 451 |
return |
| 452 |
endif |
| 453 |
|
| 454 |
allocate(rf_Col(ndim,ncol),stat=alloc_stat) |
| 455 |
if (alloc_stat /= 0 ) then |
| 456 |
thisStat = -1 |
| 457 |
return |
| 458 |
endif |
| 459 |
|
| 460 |
allocate(rf_Temp(ndim,nlocal),stat=alloc_stat) |
| 461 |
if (alloc_stat /= 0 ) then |
| 462 |
thisStat = -1 |
| 463 |
return |
| 464 |
endif |
| 465 |
|
| 466 |
|
| 467 |
#else |
| 468 |
|
| 469 |
allocate(atid(nlocal),stat=alloc_stat) |
| 470 |
if (alloc_stat /= 0 ) then |
| 471 |
thisStat = -1 |
| 472 |
return |
| 473 |
end if |
| 474 |
|
| 475 |
#endif |
| 476 |
|
| 477 |
allocate(rf(ndim,nlocal),stat=alloc_stat) |
| 478 |
if (alloc_stat /= 0 ) then |
| 479 |
thisStat = -1 |
| 480 |
return |
| 481 |
endif |
| 482 |
|
| 483 |
|
| 484 |
allocate(excludesLocal(2,nExcludes_Local), stat=alloc_stat) |
| 485 |
if (alloc_stat /= 0 ) then |
| 486 |
thisStat = -1 |
| 487 |
return |
| 488 |
endif |
| 489 |
|
| 490 |
allocate(excludesGlobal(nExcludes_Global), stat=alloc_stat) |
| 491 |
if (alloc_stat /= 0 ) then |
| 492 |
thisStat = -1 |
| 493 |
return |
| 494 |
endif |
| 495 |
|
| 496 |
end subroutine setupGlobals |
| 497 |
|
| 498 |
subroutine freeGlobals() |
| 499 |
|
| 500 |
!We free in the opposite order in which we allocate in. |
| 501 |
|
| 502 |
if (allocated(excludesGlobal)) deallocate(excludesGlobal) |
| 503 |
if (allocated(excludesLocal)) deallocate(excludesLocal) |
| 504 |
if (allocated(rf)) deallocate(rf) |
| 505 |
#ifdef IS_MPI |
| 506 |
if (allocated(rf_Temp)) deallocate(rf_Temp) |
| 507 |
if (allocated(rf_Col)) deallocate(rf_Col) |
| 508 |
if (allocated(rf_Row)) deallocate(rf_Row) |
| 509 |
if (allocated(atid_Col)) deallocate(atid_Col) |
| 510 |
if (allocated(atid_Row)) deallocate(atid_Row) |
| 511 |
if (allocated(t_Temp)) deallocate(t_Temp) |
| 512 |
if (allocated(t_Col)) deallocate(t_Col) |
| 513 |
if (allocated(t_Row)) deallocate(t_Row) |
| 514 |
if (allocated(f_Temp)) deallocate(f_Temp) |
| 515 |
if (allocated(f_Col)) deallocate(f_Col) |
| 516 |
if (allocated(f_Row)) deallocate(f_Row) |
| 517 |
if (allocated(pot_Temp)) deallocate(pot_Temp) |
| 518 |
if (allocated(pot_Col)) deallocate(pot_Col) |
| 519 |
if (allocated(pot_Row)) deallocate(pot_Row) |
| 520 |
if (allocated(A_Col)) deallocate(A_Col) |
| 521 |
if (allocated(A_Row)) deallocate(A_Row) |
| 522 |
if (allocated(u_l_Col)) deallocate(u_l_Col) |
| 523 |
if (allocated(u_l_Row)) deallocate(u_l_Row) |
| 524 |
if (allocated(q_Col)) deallocate(q_Col) |
| 525 |
if (allocated(q_Row)) deallocate(q_Row) |
| 526 |
#else |
| 527 |
if (allocated(atid)) deallocate(atid) |
| 528 |
#endif |
| 529 |
|
| 530 |
end subroutine freeGlobals |
| 531 |
|
| 532 |
end module simulation |
