| 1 |
!! Fortran interface to C entry plug. |
| 2 |
|
| 3 |
module simulation |
| 4 |
use definitions |
| 5 |
use neighborLists |
| 6 |
use force_globals |
| 7 |
use vector_class |
| 8 |
use atype_module |
| 9 |
use switcheroo |
| 10 |
#ifdef IS_MPI |
| 11 |
use mpiSimulation |
| 12 |
#endif |
| 13 |
|
| 14 |
implicit none |
| 15 |
PRIVATE |
| 16 |
|
| 17 |
#define __FORTRAN90 |
| 18 |
#include "fSimulation.h" |
| 19 |
#include "fSwitchingFunction.h" |
| 20 |
|
| 21 |
type (simtype), public, save :: thisSim |
| 22 |
|
| 23 |
logical, save :: simulation_setup_complete = .false. |
| 24 |
|
| 25 |
integer, public, save :: nLocal, nGlobal |
| 26 |
integer, public, save :: nGroups, nGroupGlobal |
| 27 |
integer, public, save :: nExcludes_Global = 0 |
| 28 |
integer, public, save :: nExcludes_Local = 0 |
| 29 |
integer, allocatable, dimension(:,:), public :: excludesLocal |
| 30 |
integer, allocatable, dimension(:), public :: excludesGlobal |
| 31 |
integer, allocatable, dimension(:), public :: molMembershipList |
| 32 |
integer, allocatable, dimension(:), public :: groupListRow |
| 33 |
integer, allocatable, dimension(:), public :: groupStartRow |
| 34 |
integer, allocatable, dimension(:), public :: groupListCol |
| 35 |
integer, allocatable, dimension(:), public :: groupStartCol |
| 36 |
integer, allocatable, dimension(:), public :: groupListLocal |
| 37 |
integer, allocatable, dimension(:), public :: groupStartLocal |
| 38 |
integer, allocatable, dimension(:), public :: nSkipsForAtom |
| 39 |
integer, allocatable, dimension(:,:), public :: skipsForAtom |
| 40 |
real(kind=dp), allocatable, dimension(:), public :: mfactRow |
| 41 |
real(kind=dp), allocatable, dimension(:), public :: mfactCol |
| 42 |
real(kind=dp), allocatable, dimension(:), public :: mfactLocal |
| 43 |
|
| 44 |
real(kind=dp), public, dimension(3,3), save :: Hmat, HmatInv |
| 45 |
logical, public, save :: boxIsOrthorhombic |
| 46 |
|
| 47 |
public :: SimulationSetup |
| 48 |
public :: getNlocal |
| 49 |
public :: setBox |
| 50 |
public :: getDielect |
| 51 |
public :: SimUsesPBC |
| 52 |
public :: SimUsesLJ |
| 53 |
public :: SimUsesCharges |
| 54 |
public :: SimUsesDipoles |
| 55 |
public :: SimUsesSticky |
| 56 |
public :: SimUsesRF |
| 57 |
public :: SimUsesGB |
| 58 |
public :: SimUsesEAM |
| 59 |
public :: SimRequiresPrepairCalc |
| 60 |
public :: SimRequiresPostpairCalc |
| 61 |
public :: SimUsesDirectionalAtoms |
| 62 |
|
| 63 |
contains |
| 64 |
|
| 65 |
subroutine SimulationSetup(setThisSim, CnGlobal, CnLocal, c_idents, & |
| 66 |
CnLocalExcludes, CexcludesLocal, CnGlobalExcludes, CexcludesGlobal, & |
| 67 |
CmolMembership, Cmfact, CnGroups, CgroupList, CgroupStart, & |
| 68 |
status) |
| 69 |
|
| 70 |
type (simtype) :: setThisSim |
| 71 |
integer, intent(inout) :: CnGlobal, CnLocal |
| 72 |
integer, dimension(CnLocal),intent(inout) :: c_idents |
| 73 |
|
| 74 |
integer :: CnLocalExcludes |
| 75 |
integer, dimension(2,CnLocalExcludes), intent(in) :: CexcludesLocal |
| 76 |
integer :: CnGlobalExcludes |
| 77 |
integer, dimension(CnGlobalExcludes), intent(in) :: CexcludesGlobal |
| 78 |
integer, dimension(CnGlobal),intent(in) :: CmolMembership |
| 79 |
!! Result status, success = 0, status = -1 |
| 80 |
integer, intent(out) :: status |
| 81 |
integer :: i, j, me, thisStat, alloc_stat, myNode, id1, id2 |
| 82 |
integer :: ia |
| 83 |
|
| 84 |
!! mass factors used for molecular cutoffs |
| 85 |
real ( kind = dp ), dimension(CnLocal) :: Cmfact |
| 86 |
integer, intent(in):: CnGroups |
| 87 |
integer, dimension(CnLocal),intent(in) :: CgroupList |
| 88 |
integer, dimension(CnGroups),intent(in) :: CgroupStart |
| 89 |
integer :: maxSkipsForAtom |
| 90 |
|
| 91 |
#ifdef IS_MPI |
| 92 |
integer, allocatable, dimension(:) :: c_idents_Row |
| 93 |
integer, allocatable, dimension(:) :: c_idents_Col |
| 94 |
integer :: nAtomsInRow, nGroupsInRow |
| 95 |
integer :: nAtomsInCol, nGroupsInCol |
| 96 |
#endif |
| 97 |
|
| 98 |
simulation_setup_complete = .false. |
| 99 |
status = 0 |
| 100 |
|
| 101 |
! copy C struct into fortran type |
| 102 |
|
| 103 |
nLocal = CnLocal |
| 104 |
nGlobal = CnGlobal |
| 105 |
nGroups = CnGroups |
| 106 |
|
| 107 |
thisSim = setThisSim |
| 108 |
|
| 109 |
nExcludes_Global = CnGlobalExcludes |
| 110 |
nExcludes_Local = CnLocalExcludes |
| 111 |
|
| 112 |
call InitializeForceGlobals(nLocal, thisStat) |
| 113 |
if (thisStat /= 0) then |
| 114 |
write(default_error,*) "SimSetup: InitializeForceGlobals error" |
| 115 |
status = -1 |
| 116 |
return |
| 117 |
endif |
| 118 |
|
| 119 |
call InitializeSimGlobals(thisStat) |
| 120 |
if (thisStat /= 0) then |
| 121 |
write(default_error,*) "SimSetup: InitializeSimGlobals error" |
| 122 |
status = -1 |
| 123 |
return |
| 124 |
endif |
| 125 |
|
| 126 |
#ifdef IS_MPI |
| 127 |
! We can only set up forces if mpiSimulation has been setup. |
| 128 |
if (.not. isMPISimSet()) then |
| 129 |
write(default_error,*) "MPI is not set" |
| 130 |
status = -1 |
| 131 |
return |
| 132 |
endif |
| 133 |
nAtomsInRow = getNatomsInRow(plan_atom_row) |
| 134 |
nAtomsInCol = getNatomsInCol(plan_atom_col) |
| 135 |
nGroupsInRow = getNgroupsInRow(plan_group_row) |
| 136 |
nGroupsInCol = getNgroupsInCol(plan_group_col) |
| 137 |
mynode = getMyNode() |
| 138 |
|
| 139 |
allocate(c_idents_Row(nAtomsInRow),stat=alloc_stat) |
| 140 |
if (alloc_stat /= 0 ) then |
| 141 |
status = -1 |
| 142 |
return |
| 143 |
endif |
| 144 |
|
| 145 |
allocate(c_idents_Col(nAtomsInCol),stat=alloc_stat) |
| 146 |
if (alloc_stat /= 0 ) then |
| 147 |
status = -1 |
| 148 |
return |
| 149 |
endif |
| 150 |
|
| 151 |
call gather(c_idents, c_idents_Row, plan_atom_row) |
| 152 |
call gather(c_idents, c_idents_Col, plan_atom_col) |
| 153 |
|
| 154 |
do i = 1, nAtomsInRow |
| 155 |
me = getFirstMatchingElement(atypes, "c_ident", c_idents_Row(i)) |
| 156 |
atid_Row(i) = me |
| 157 |
enddo |
| 158 |
|
| 159 |
do i = 1, nAtomsInCol |
| 160 |
me = getFirstMatchingElement(atypes, "c_ident", c_idents_Col(i)) |
| 161 |
atid_Col(i) = me |
| 162 |
enddo |
| 163 |
|
| 164 |
!! free temporary ident arrays |
| 165 |
if (allocated(c_idents_Col)) then |
| 166 |
deallocate(c_idents_Col) |
| 167 |
end if |
| 168 |
if (allocated(c_idents_Row)) then |
| 169 |
deallocate(c_idents_Row) |
| 170 |
endif |
| 171 |
|
| 172 |
#endif |
| 173 |
|
| 174 |
#ifdef IS_MPI |
| 175 |
allocate(groupStartRow(nGroupsInRow+1),stat=alloc_stat) |
| 176 |
if (alloc_stat /= 0 ) then |
| 177 |
status = -1 |
| 178 |
return |
| 179 |
endif |
| 180 |
allocate(groupStartCol(nGroupsInCol+1),stat=alloc_stat) |
| 181 |
if (alloc_stat /= 0 ) then |
| 182 |
status = -1 |
| 183 |
return |
| 184 |
endif |
| 185 |
allocate(groupListRow(nAtomsInRow),stat=alloc_stat) |
| 186 |
if (alloc_stat /= 0 ) then |
| 187 |
status = -1 |
| 188 |
return |
| 189 |
endif |
| 190 |
allocate(groupListCol(nAtomsInCol),stat=alloc_stat) |
| 191 |
if (alloc_stat /= 0 ) then |
| 192 |
status = -1 |
| 193 |
return |
| 194 |
endif |
| 195 |
allocate(mfactRow(nAtomsInRow),stat=alloc_stat) |
| 196 |
if (alloc_stat /= 0 ) then |
| 197 |
status = -1 |
| 198 |
return |
| 199 |
endif |
| 200 |
allocate(mfactCol(nAtomsInCol),stat=alloc_stat) |
| 201 |
if (alloc_stat /= 0 ) then |
| 202 |
status = -1 |
| 203 |
return |
| 204 |
endif |
| 205 |
allocate(groupStartLocal(nGroups), stat=alloc_stat) |
| 206 |
if (alloc_stat /= 0 ) then |
| 207 |
status = -1 |
| 208 |
return |
| 209 |
endif |
| 210 |
allocate(groupListLocal(nLocal), stat=alloc_stat) |
| 211 |
if (alloc_stat /= 0 ) then |
| 212 |
status = -1 |
| 213 |
return |
| 214 |
endif |
| 215 |
allocate(mfactLocal(nLocal), stat=alloc_stat) |
| 216 |
if (alloc_stat /= 0 ) then |
| 217 |
status = -1 |
| 218 |
return |
| 219 |
endif |
| 220 |
|
| 221 |
groupStartLocal = CgroupStart |
| 222 |
groupListLocal = CgroupList |
| 223 |
mfactLocal = Cmfact |
| 224 |
|
| 225 |
call gather(groupStartLocal, groupStartRow, plan_group_row) |
| 226 |
call gather(groupStartLocal, groupStartCol, plan_group_col) |
| 227 |
groupStartRow(nGroupsInRow+1) = nAtomsInRow |
| 228 |
groupStartCol(nGroupsInCol+1) = nAtomsInCol |
| 229 |
call gather(groupListLocal, groupListRow, plan_atom_row) |
| 230 |
call gather(groupListLocal, groupListCol, plan_atom_col) |
| 231 |
call gather(mfactLocal, mfactRow, plan_atom_row) |
| 232 |
call gather(mfactLocal, mfactCol, plan_atom_col) |
| 233 |
|
| 234 |
if (allocated(mfactLocal)) then |
| 235 |
deallocate(mfactLocal) |
| 236 |
end if |
| 237 |
if (allocated(groupListLocal)) then |
| 238 |
deallocate(groupListLocal) |
| 239 |
endif |
| 240 |
if (allocated(groupStartLocal)) then |
| 241 |
deallocate(groupStartLocal) |
| 242 |
endif |
| 243 |
#else |
| 244 |
allocate(groupStartRow(nGroups+1),stat=alloc_stat) |
| 245 |
if (alloc_stat /= 0 ) then |
| 246 |
status = -1 |
| 247 |
return |
| 248 |
endif |
| 249 |
allocate(groupStartCol(nGroups+1),stat=alloc_stat) |
| 250 |
if (alloc_stat /= 0 ) then |
| 251 |
status = -1 |
| 252 |
return |
| 253 |
endif |
| 254 |
allocate(groupListRow(nLocal),stat=alloc_stat) |
| 255 |
if (alloc_stat /= 0 ) then |
| 256 |
status = -1 |
| 257 |
return |
| 258 |
endif |
| 259 |
allocate(groupListCol(nLocal),stat=alloc_stat) |
| 260 |
if (alloc_stat /= 0 ) then |
| 261 |
status = -1 |
| 262 |
return |
| 263 |
endif |
| 264 |
allocate(mfactRow(nLocal),stat=alloc_stat) |
| 265 |
if (alloc_stat /= 0 ) then |
| 266 |
status = -1 |
| 267 |
return |
| 268 |
endif |
| 269 |
allocate(mfactCol(nLocal),stat=alloc_stat) |
| 270 |
if (alloc_stat /= 0 ) then |
| 271 |
status = -1 |
| 272 |
return |
| 273 |
endif |
| 274 |
do i = 1, nGroups |
| 275 |
groupStartRow(i) = CgroupStart(i) |
| 276 |
groupStartCol(i) = CgroupStart(i) |
| 277 |
end do |
| 278 |
groupStartRow(nGroups+1) = nLocal |
| 279 |
groupStartCol(nGroups+1) = nLocal |
| 280 |
do i = 1, nLocal |
| 281 |
groupListRow(i) = CgroupList(i) |
| 282 |
groupListCol(i) = CgroupList(i) |
| 283 |
mfactRow(i) = Cmfact(i) |
| 284 |
mfactCol(i) = Cmfact(i) |
| 285 |
end do |
| 286 |
|
| 287 |
#endif |
| 288 |
|
| 289 |
|
| 290 |
! We build the local atid's for both mpi and nonmpi |
| 291 |
do i = 1, nLocal |
| 292 |
|
| 293 |
me = getFirstMatchingElement(atypes, "c_ident", c_idents(i)) |
| 294 |
atid(i) = me |
| 295 |
|
| 296 |
enddo |
| 297 |
|
| 298 |
do i = 1, nExcludes_Local |
| 299 |
excludesLocal(1,i) = CexcludesLocal(1,i) |
| 300 |
excludesLocal(2,i) = CexcludesLocal(2,i) |
| 301 |
enddo |
| 302 |
|
| 303 |
maxSkipsForAtom = 0 |
| 304 |
do j = 1, nLocal |
| 305 |
nSkipsForAtom(j) = 0 |
| 306 |
#ifdef IS_MPI |
| 307 |
id1 = AtomRowToGlobal(j) |
| 308 |
#else |
| 309 |
id1 = j |
| 310 |
#endif |
| 311 |
do i = 1, nExcludes_Local |
| 312 |
if (excludesLocal(1,i) .eq. id1 ) then |
| 313 |
nSkipsForAtom(j) = nSkipsForAtom(j) + 1 |
| 314 |
|
| 315 |
if (nSkipsForAtom(j) .gt. maxSkipsForAtom) then |
| 316 |
maxSkipsForAtom = nSkipsForAtom(j) |
| 317 |
endif |
| 318 |
endif |
| 319 |
if (excludesLocal(2,i) .eq. id1 ) then |
| 320 |
nSkipsForAtom(j) = nSkipsForAtom(j) + 1 |
| 321 |
|
| 322 |
if (nSkipsForAtom(j) .gt. maxSkipsForAtom) then |
| 323 |
maxSkipsForAtom = nSkipsForAtom(j) |
| 324 |
endif |
| 325 |
endif |
| 326 |
end do |
| 327 |
enddo |
| 328 |
|
| 329 |
allocate(skipsForAtom(nLocal, maxSkipsForAtom), stat=alloc_stat) |
| 330 |
if (alloc_stat /= 0 ) then |
| 331 |
write(*,*) 'Could not allocate skipsForAtom array' |
| 332 |
return |
| 333 |
endif |
| 334 |
|
| 335 |
do j = 1, nLocal |
| 336 |
nSkipsForAtom(j) = 0 |
| 337 |
#ifdef IS_MPI |
| 338 |
id1 = AtomRowToGlobal(j) |
| 339 |
#else |
| 340 |
id1 = j |
| 341 |
#endif |
| 342 |
do i = 1, nExcludes_Local |
| 343 |
if (excludesLocal(1,i) .eq. id1 ) then |
| 344 |
nSkipsForAtom(j) = nSkipsForAtom(j) + 1 |
| 345 |
#ifdef IS_MPI |
| 346 |
id2 = AtomColToGlobal(excludesLocal(2,i)) |
| 347 |
#else |
| 348 |
id2 = excludesLocal(2,i) |
| 349 |
#endif |
| 350 |
skipsForAtom(j, nSkipsForAtom(j)) = id2 |
| 351 |
endif |
| 352 |
if (excludesLocal(2, i) .eq. id2 ) then |
| 353 |
nSkipsForAtom(j) = nSkipsForAtom(j) + 1 |
| 354 |
#ifdef IS_MPI |
| 355 |
id2 = AtomColToGlobal(excludesLocal(1,i)) |
| 356 |
#else |
| 357 |
id2 = excludesLocal(1,i) |
| 358 |
#endif |
| 359 |
skipsForAtom(j, nSkipsForAtom(j)) = id2 |
| 360 |
endif |
| 361 |
end do |
| 362 |
enddo |
| 363 |
|
| 364 |
do i = 1, nExcludes_Global |
| 365 |
excludesGlobal(i) = CexcludesGlobal(i) |
| 366 |
enddo |
| 367 |
|
| 368 |
do i = 1, nGlobal |
| 369 |
molMemberShipList(i) = CmolMembership(i) |
| 370 |
enddo |
| 371 |
|
| 372 |
if (status == 0) simulation_setup_complete = .true. |
| 373 |
|
| 374 |
end subroutine SimulationSetup |
| 375 |
|
| 376 |
subroutine setBox(cHmat, cHmatInv, cBoxIsOrthorhombic) |
| 377 |
real(kind=dp), dimension(3,3) :: cHmat, cHmatInv |
| 378 |
integer :: cBoxIsOrthorhombic |
| 379 |
integer :: smallest, status, i |
| 380 |
|
| 381 |
Hmat = cHmat |
| 382 |
HmatInv = cHmatInv |
| 383 |
if (cBoxIsOrthorhombic .eq. 0 ) then |
| 384 |
boxIsOrthorhombic = .false. |
| 385 |
else |
| 386 |
boxIsOrthorhombic = .true. |
| 387 |
endif |
| 388 |
|
| 389 |
return |
| 390 |
end subroutine setBox |
| 391 |
|
| 392 |
function getDielect() result(dielect) |
| 393 |
real( kind = dp ) :: dielect |
| 394 |
dielect = thisSim%dielect |
| 395 |
end function getDielect |
| 396 |
|
| 397 |
function SimUsesPBC() result(doesit) |
| 398 |
logical :: doesit |
| 399 |
doesit = thisSim%SIM_uses_PBC |
| 400 |
end function SimUsesPBC |
| 401 |
|
| 402 |
function SimUsesLJ() result(doesit) |
| 403 |
logical :: doesit |
| 404 |
doesit = thisSim%SIM_uses_LJ |
| 405 |
end function SimUsesLJ |
| 406 |
|
| 407 |
function SimUsesSticky() result(doesit) |
| 408 |
logical :: doesit |
| 409 |
doesit = thisSim%SIM_uses_sticky |
| 410 |
end function SimUsesSticky |
| 411 |
|
| 412 |
function SimUsesCharges() result(doesit) |
| 413 |
logical :: doesit |
| 414 |
doesit = thisSim%SIM_uses_charges |
| 415 |
end function SimUsesCharges |
| 416 |
|
| 417 |
function SimUsesDipoles() result(doesit) |
| 418 |
logical :: doesit |
| 419 |
doesit = thisSim%SIM_uses_dipoles |
| 420 |
end function SimUsesDipoles |
| 421 |
|
| 422 |
function SimUsesRF() result(doesit) |
| 423 |
logical :: doesit |
| 424 |
doesit = thisSim%SIM_uses_RF |
| 425 |
end function SimUsesRF |
| 426 |
|
| 427 |
function SimUsesGB() result(doesit) |
| 428 |
logical :: doesit |
| 429 |
doesit = thisSim%SIM_uses_GB |
| 430 |
end function SimUsesGB |
| 431 |
|
| 432 |
function SimUsesEAM() result(doesit) |
| 433 |
logical :: doesit |
| 434 |
doesit = thisSim%SIM_uses_EAM |
| 435 |
end function SimUsesEAM |
| 436 |
|
| 437 |
function SimUsesDirectionalAtoms() result(doesit) |
| 438 |
logical :: doesit |
| 439 |
doesit = thisSim%SIM_uses_dipoles .or. thisSim%SIM_uses_sticky .or. & |
| 440 |
thisSim%SIM_uses_GB .or. thisSim%SIM_uses_RF |
| 441 |
end function SimUsesDirectionalAtoms |
| 442 |
|
| 443 |
function SimRequiresPrepairCalc() result(doesit) |
| 444 |
logical :: doesit |
| 445 |
doesit = thisSim%SIM_uses_EAM |
| 446 |
end function SimRequiresPrepairCalc |
| 447 |
|
| 448 |
function SimRequiresPostpairCalc() result(doesit) |
| 449 |
logical :: doesit |
| 450 |
doesit = thisSim%SIM_uses_RF |
| 451 |
end function SimRequiresPostpairCalc |
| 452 |
|
| 453 |
subroutine InitializeSimGlobals(thisStat) |
| 454 |
integer, intent(out) :: thisStat |
| 455 |
integer :: alloc_stat |
| 456 |
|
| 457 |
thisStat = 0 |
| 458 |
|
| 459 |
call FreeSimGlobals() |
| 460 |
|
| 461 |
allocate(nSkipsForAtom(nLocal), stat=alloc_stat) |
| 462 |
if (alloc_stat /= 0 ) then |
| 463 |
thisStat = -1 |
| 464 |
return |
| 465 |
endif |
| 466 |
|
| 467 |
allocate(excludesLocal(2,nExcludes_Local), stat=alloc_stat) |
| 468 |
if (alloc_stat /= 0 ) then |
| 469 |
thisStat = -1 |
| 470 |
return |
| 471 |
endif |
| 472 |
|
| 473 |
allocate(excludesGlobal(nExcludes_Global), stat=alloc_stat) |
| 474 |
if (alloc_stat /= 0 ) then |
| 475 |
thisStat = -1 |
| 476 |
return |
| 477 |
endif |
| 478 |
|
| 479 |
allocate(molMembershipList(nGlobal), stat=alloc_stat) |
| 480 |
if (alloc_stat /= 0 ) then |
| 481 |
thisStat = -1 |
| 482 |
return |
| 483 |
endif |
| 484 |
|
| 485 |
end subroutine InitializeSimGlobals |
| 486 |
|
| 487 |
subroutine FreeSimGlobals() |
| 488 |
|
| 489 |
!We free in the opposite order in which we allocate in. |
| 490 |
|
| 491 |
if (allocated(skipsForAtom)) deallocate(skipsForAtom) |
| 492 |
if (allocated(mfactCol)) deallocate(mfactCol) |
| 493 |
if (allocated(mfactRow)) deallocate(mfactRow) |
| 494 |
if (allocated(groupListCol)) deallocate(groupListCol) |
| 495 |
if (allocated(groupListRow)) deallocate(groupListRow) |
| 496 |
if (allocated(groupStartCol)) deallocate(groupStartCol) |
| 497 |
if (allocated(groupStartRow)) deallocate(groupStartRow) |
| 498 |
if (allocated(molMembershipList)) deallocate(molMembershipList) |
| 499 |
if (allocated(excludesGlobal)) deallocate(excludesGlobal) |
| 500 |
if (allocated(excludesLocal)) deallocate(excludesLocal) |
| 501 |
|
| 502 |
end subroutine FreeSimGlobals |
| 503 |
|
| 504 |
pure function getNlocal() result(n) |
| 505 |
integer :: n |
| 506 |
n = nLocal |
| 507 |
end function getNlocal |
| 508 |
|
| 509 |
|
| 510 |
end module simulation |
