| 1 |
!! do_Forces.F90 |
| 2 |
!! module do_Forces |
| 3 |
!! Calculates Long Range forces. |
| 4 |
|
| 5 |
!! @author Charles F. Vardeman II |
| 6 |
!! @author Matthew Meineke |
| 7 |
!! @version $Id: do_Forces.F90,v 1.58 2004-05-12 19:44:49 gezelter Exp $, $Date: 2004-05-12 19:44:49 $, $Name: not supported by cvs2svn $, $Revision: 1.58 $ |
| 8 |
|
| 9 |
module do_Forces |
| 10 |
use force_globals |
| 11 |
use simulation |
| 12 |
use definitions |
| 13 |
use atype_module |
| 14 |
use switcheroo |
| 15 |
use neighborLists |
| 16 |
use lj |
| 17 |
use sticky_pair |
| 18 |
use dipole_dipole |
| 19 |
use charge_charge |
| 20 |
use reaction_field |
| 21 |
use gb_pair |
| 22 |
use vector_class |
| 23 |
use eam |
| 24 |
use status |
| 25 |
#ifdef IS_MPI |
| 26 |
use mpiSimulation |
| 27 |
#endif |
| 28 |
|
| 29 |
implicit none |
| 30 |
PRIVATE |
| 31 |
|
| 32 |
#define __FORTRAN90 |
| 33 |
#include "fForceField.h" |
| 34 |
#include "fSwitchingFunction.h" |
| 35 |
|
| 36 |
logical, save :: haveRlist = .false. |
| 37 |
logical, save :: haveNeighborList = .false. |
| 38 |
logical, save :: havePolicies = .false. |
| 39 |
logical, save :: haveSIMvariables = .false. |
| 40 |
logical, save :: havePropertyMap = .false. |
| 41 |
logical, save :: haveSaneForceField = .false. |
| 42 |
logical, save :: FF_uses_LJ |
| 43 |
logical, save :: FF_uses_sticky |
| 44 |
logical, save :: FF_uses_charges |
| 45 |
logical, save :: FF_uses_dipoles |
| 46 |
logical, save :: FF_uses_RF |
| 47 |
logical, save :: FF_uses_GB |
| 48 |
logical, save :: FF_uses_EAM |
| 49 |
logical, save :: SIM_uses_LJ |
| 50 |
logical, save :: SIM_uses_sticky |
| 51 |
logical, save :: SIM_uses_charges |
| 52 |
logical, save :: SIM_uses_dipoles |
| 53 |
logical, save :: SIM_uses_RF |
| 54 |
logical, save :: SIM_uses_GB |
| 55 |
logical, save :: SIM_uses_EAM |
| 56 |
logical, save :: SIM_requires_postpair_calc |
| 57 |
logical, save :: SIM_requires_prepair_calc |
| 58 |
logical, save :: SIM_uses_directional_atoms |
| 59 |
logical, save :: SIM_uses_PBC |
| 60 |
logical, save :: SIM_uses_molecular_cutoffs |
| 61 |
|
| 62 |
real(kind=dp), save :: rlist, rlistsq |
| 63 |
|
| 64 |
public :: init_FF |
| 65 |
public :: do_force_loop |
| 66 |
public :: setRlistDF |
| 67 |
|
| 68 |
#ifdef PROFILE |
| 69 |
public :: getforcetime |
| 70 |
real, save :: forceTime = 0 |
| 71 |
real :: forceTimeInitial, forceTimeFinal |
| 72 |
integer :: nLoops |
| 73 |
#endif |
| 74 |
|
| 75 |
type :: Properties |
| 76 |
logical :: is_lj = .false. |
| 77 |
logical :: is_sticky = .false. |
| 78 |
logical :: is_dp = .false. |
| 79 |
logical :: is_gb = .false. |
| 80 |
logical :: is_eam = .false. |
| 81 |
logical :: is_charge = .false. |
| 82 |
real(kind=DP) :: charge = 0.0_DP |
| 83 |
real(kind=DP) :: dipole_moment = 0.0_DP |
| 84 |
end type Properties |
| 85 |
|
| 86 |
type(Properties), dimension(:),allocatable :: PropertyMap |
| 87 |
|
| 88 |
contains |
| 89 |
|
| 90 |
subroutine setRlistDF( this_rlist ) |
| 91 |
|
| 92 |
real(kind=dp) :: this_rlist |
| 93 |
|
| 94 |
rlist = this_rlist |
| 95 |
rlistsq = rlist * rlist |
| 96 |
|
| 97 |
haveRlist = .true. |
| 98 |
|
| 99 |
end subroutine setRlistDF |
| 100 |
|
| 101 |
subroutine createPropertyMap(status) |
| 102 |
integer :: nAtypes |
| 103 |
integer :: status |
| 104 |
integer :: i |
| 105 |
logical :: thisProperty |
| 106 |
real (kind=DP) :: thisDPproperty |
| 107 |
|
| 108 |
status = 0 |
| 109 |
|
| 110 |
nAtypes = getSize(atypes) |
| 111 |
|
| 112 |
if (nAtypes == 0) then |
| 113 |
status = -1 |
| 114 |
return |
| 115 |
end if |
| 116 |
|
| 117 |
if (.not. allocated(PropertyMap)) then |
| 118 |
allocate(PropertyMap(nAtypes)) |
| 119 |
endif |
| 120 |
|
| 121 |
do i = 1, nAtypes |
| 122 |
call getElementProperty(atypes, i, "is_LJ", thisProperty) |
| 123 |
PropertyMap(i)%is_LJ = thisProperty |
| 124 |
|
| 125 |
call getElementProperty(atypes, i, "is_Charge", thisProperty) |
| 126 |
PropertyMap(i)%is_Charge = thisProperty |
| 127 |
|
| 128 |
if (thisProperty) then |
| 129 |
call getElementProperty(atypes, i, "charge", thisDPproperty) |
| 130 |
PropertyMap(i)%charge = thisDPproperty |
| 131 |
endif |
| 132 |
|
| 133 |
call getElementProperty(atypes, i, "is_DP", thisProperty) |
| 134 |
PropertyMap(i)%is_DP = thisProperty |
| 135 |
|
| 136 |
if (thisProperty) then |
| 137 |
call getElementProperty(atypes, i, "dipole_moment", thisDPproperty) |
| 138 |
PropertyMap(i)%dipole_moment = thisDPproperty |
| 139 |
endif |
| 140 |
|
| 141 |
call getElementProperty(atypes, i, "is_Sticky", thisProperty) |
| 142 |
PropertyMap(i)%is_Sticky = thisProperty |
| 143 |
call getElementProperty(atypes, i, "is_GB", thisProperty) |
| 144 |
PropertyMap(i)%is_GB = thisProperty |
| 145 |
call getElementProperty(atypes, i, "is_EAM", thisProperty) |
| 146 |
PropertyMap(i)%is_EAM = thisProperty |
| 147 |
end do |
| 148 |
|
| 149 |
havePropertyMap = .true. |
| 150 |
|
| 151 |
end subroutine createPropertyMap |
| 152 |
|
| 153 |
subroutine setSimVariables() |
| 154 |
SIM_uses_LJ = SimUsesLJ() |
| 155 |
SIM_uses_sticky = SimUsesSticky() |
| 156 |
SIM_uses_charges = SimUsesCharges() |
| 157 |
SIM_uses_dipoles = SimUsesDipoles() |
| 158 |
SIM_uses_RF = SimUsesRF() |
| 159 |
SIM_uses_GB = SimUsesGB() |
| 160 |
SIM_uses_EAM = SimUsesEAM() |
| 161 |
SIM_requires_postpair_calc = SimRequiresPostpairCalc() |
| 162 |
SIM_requires_prepair_calc = SimRequiresPrepairCalc() |
| 163 |
SIM_uses_directional_atoms = SimUsesDirectionalAtoms() |
| 164 |
SIM_uses_PBC = SimUsesPBC() |
| 165 |
!SIM_uses_molecular_cutoffs = SimUsesMolecularCutoffs() |
| 166 |
|
| 167 |
haveSIMvariables = .true. |
| 168 |
|
| 169 |
return |
| 170 |
end subroutine setSimVariables |
| 171 |
|
| 172 |
subroutine doReadyCheck(error) |
| 173 |
integer, intent(out) :: error |
| 174 |
|
| 175 |
integer :: myStatus |
| 176 |
|
| 177 |
error = 0 |
| 178 |
|
| 179 |
if (.not. havePropertyMap) then |
| 180 |
|
| 181 |
myStatus = 0 |
| 182 |
|
| 183 |
call createPropertyMap(myStatus) |
| 184 |
|
| 185 |
if (myStatus .ne. 0) then |
| 186 |
write(default_error, *) 'createPropertyMap failed in do_Forces!' |
| 187 |
error = -1 |
| 188 |
return |
| 189 |
endif |
| 190 |
endif |
| 191 |
|
| 192 |
if (.not. haveSIMvariables) then |
| 193 |
call setSimVariables() |
| 194 |
endif |
| 195 |
|
| 196 |
if (.not. haveRlist) then |
| 197 |
write(default_error, *) 'rList has not been set in do_Forces!' |
| 198 |
error = -1 |
| 199 |
return |
| 200 |
endif |
| 201 |
|
| 202 |
if (SIM_uses_LJ .and. FF_uses_LJ) then |
| 203 |
if (.not. havePolicies) then |
| 204 |
write(default_error, *) 'LJ mixing Policies have not been set in do_Forces!' |
| 205 |
error = -1 |
| 206 |
return |
| 207 |
endif |
| 208 |
endif |
| 209 |
|
| 210 |
if (.not. haveNeighborList) then |
| 211 |
write(default_error, *) 'neighbor list has not been initialized in do_Forces!' |
| 212 |
error = -1 |
| 213 |
return |
| 214 |
end if |
| 215 |
|
| 216 |
if (.not. haveSaneForceField) then |
| 217 |
write(default_error, *) 'Force Field is not sane in do_Forces!' |
| 218 |
error = -1 |
| 219 |
return |
| 220 |
end if |
| 221 |
|
| 222 |
#ifdef IS_MPI |
| 223 |
if (.not. isMPISimSet()) then |
| 224 |
write(default_error,*) "ERROR: mpiSimulation has not been initialized!" |
| 225 |
error = -1 |
| 226 |
return |
| 227 |
endif |
| 228 |
#endif |
| 229 |
return |
| 230 |
end subroutine doReadyCheck |
| 231 |
|
| 232 |
|
| 233 |
subroutine init_FF(LJMIXPOLICY, use_RF_c, thisStat) |
| 234 |
|
| 235 |
integer, intent(in) :: LJMIXPOLICY |
| 236 |
logical, intent(in) :: use_RF_c |
| 237 |
|
| 238 |
integer, intent(out) :: thisStat |
| 239 |
integer :: my_status, nMatches |
| 240 |
integer, pointer :: MatchList(:) => null() |
| 241 |
real(kind=dp) :: rcut, rrf, rt, dielect |
| 242 |
|
| 243 |
!! assume things are copacetic, unless they aren't |
| 244 |
thisStat = 0 |
| 245 |
|
| 246 |
!! Fortran's version of a cast: |
| 247 |
FF_uses_RF = use_RF_c |
| 248 |
|
| 249 |
!! init_FF is called *after* all of the atom types have been |
| 250 |
!! defined in atype_module using the new_atype subroutine. |
| 251 |
!! |
| 252 |
!! this will scan through the known atypes and figure out what |
| 253 |
!! interactions are used by the force field. |
| 254 |
|
| 255 |
FF_uses_LJ = .false. |
| 256 |
FF_uses_sticky = .false. |
| 257 |
FF_uses_charges = .false. |
| 258 |
FF_uses_dipoles = .false. |
| 259 |
FF_uses_GB = .false. |
| 260 |
FF_uses_EAM = .false. |
| 261 |
|
| 262 |
call getMatchingElementList(atypes, "is_LJ", .true., nMatches, MatchList) |
| 263 |
if (nMatches .gt. 0) FF_uses_LJ = .true. |
| 264 |
|
| 265 |
call getMatchingElementList(atypes, "is_Charge", .true., nMatches, MatchList) |
| 266 |
if (nMatches .gt. 0) FF_uses_charges = .true. |
| 267 |
|
| 268 |
call getMatchingElementList(atypes, "is_DP", .true., nMatches, MatchList) |
| 269 |
if (nMatches .gt. 0) FF_uses_dipoles = .true. |
| 270 |
|
| 271 |
call getMatchingElementList(atypes, "is_Sticky", .true., nMatches, & |
| 272 |
MatchList) |
| 273 |
if (nMatches .gt. 0) FF_uses_Sticky = .true. |
| 274 |
|
| 275 |
call getMatchingElementList(atypes, "is_GB", .true., nMatches, MatchList) |
| 276 |
if (nMatches .gt. 0) FF_uses_GB = .true. |
| 277 |
|
| 278 |
call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList) |
| 279 |
if (nMatches .gt. 0) FF_uses_EAM = .true. |
| 280 |
|
| 281 |
!! Assume sanity (for the sake of argument) |
| 282 |
haveSaneForceField = .true. |
| 283 |
|
| 284 |
!! check to make sure the FF_uses_RF setting makes sense |
| 285 |
|
| 286 |
if (FF_uses_dipoles) then |
| 287 |
if (FF_uses_RF) then |
| 288 |
dielect = getDielect() |
| 289 |
call initialize_rf(dielect) |
| 290 |
endif |
| 291 |
else |
| 292 |
if (FF_uses_RF) then |
| 293 |
write(default_error,*) 'Using Reaction Field with no dipoles? Huh?' |
| 294 |
thisStat = -1 |
| 295 |
haveSaneForceField = .false. |
| 296 |
return |
| 297 |
endif |
| 298 |
endif |
| 299 |
|
| 300 |
if (FF_uses_LJ) then |
| 301 |
|
| 302 |
select case (LJMIXPOLICY) |
| 303 |
case (LB_MIXING_RULE) |
| 304 |
call init_lj_FF(LB_MIXING_RULE, my_status) |
| 305 |
case (EXPLICIT_MIXING_RULE) |
| 306 |
call init_lj_FF(EXPLICIT_MIXING_RULE, my_status) |
| 307 |
case default |
| 308 |
write(default_error,*) 'unknown LJ Mixing Policy!' |
| 309 |
thisStat = -1 |
| 310 |
haveSaneForceField = .false. |
| 311 |
return |
| 312 |
end select |
| 313 |
if (my_status /= 0) then |
| 314 |
thisStat = -1 |
| 315 |
haveSaneForceField = .false. |
| 316 |
return |
| 317 |
end if |
| 318 |
havePolicies = .true. |
| 319 |
endif |
| 320 |
|
| 321 |
if (FF_uses_sticky) then |
| 322 |
call check_sticky_FF(my_status) |
| 323 |
if (my_status /= 0) then |
| 324 |
thisStat = -1 |
| 325 |
haveSaneForceField = .false. |
| 326 |
return |
| 327 |
end if |
| 328 |
endif |
| 329 |
|
| 330 |
|
| 331 |
if (FF_uses_EAM) then |
| 332 |
call init_EAM_FF(my_status) |
| 333 |
if (my_status /= 0) then |
| 334 |
write(default_error, *) "init_EAM_FF returned a bad status" |
| 335 |
thisStat = -1 |
| 336 |
haveSaneForceField = .false. |
| 337 |
return |
| 338 |
end if |
| 339 |
endif |
| 340 |
|
| 341 |
if (FF_uses_GB) then |
| 342 |
call check_gb_pair_FF(my_status) |
| 343 |
if (my_status .ne. 0) then |
| 344 |
thisStat = -1 |
| 345 |
haveSaneForceField = .false. |
| 346 |
return |
| 347 |
endif |
| 348 |
endif |
| 349 |
|
| 350 |
if (FF_uses_GB .and. FF_uses_LJ) then |
| 351 |
endif |
| 352 |
if (.not. haveNeighborList) then |
| 353 |
!! Create neighbor lists |
| 354 |
call expandNeighborList(nLocal, my_status) |
| 355 |
if (my_Status /= 0) then |
| 356 |
write(default_error,*) "SimSetup: ExpandNeighborList returned error." |
| 357 |
thisStat = -1 |
| 358 |
return |
| 359 |
endif |
| 360 |
haveNeighborList = .true. |
| 361 |
endif |
| 362 |
|
| 363 |
|
| 364 |
|
| 365 |
end subroutine init_FF |
| 366 |
|
| 367 |
|
| 368 |
!! Does force loop over i,j pairs. Calls do_pair to calculates forces. |
| 369 |
!-------------------------------------------------------------> |
| 370 |
subroutine do_force_loop(q, q_group, A, u_l, f, t, tau, pot, & |
| 371 |
do_pot_c, do_stress_c, error) |
| 372 |
!! Position array provided by C, dimensioned by getNlocal |
| 373 |
real ( kind = dp ), dimension(3, nLocal) :: q |
| 374 |
!! molecular center-of-mass position array |
| 375 |
real ( kind = dp ), dimension(3, nGroup) :: q_group |
| 376 |
!! Rotation Matrix for each long range particle in simulation. |
| 377 |
real( kind = dp), dimension(9, nLocal) :: A |
| 378 |
!! Unit vectors for dipoles (lab frame) |
| 379 |
real( kind = dp ), dimension(3,nLocal) :: u_l |
| 380 |
!! Force array provided by C, dimensioned by getNlocal |
| 381 |
real ( kind = dp ), dimension(3,nLocal) :: f |
| 382 |
!! Torsion array provided by C, dimensioned by getNlocal |
| 383 |
real( kind = dp ), dimension(3,nLocal) :: t |
| 384 |
|
| 385 |
!! Stress Tensor |
| 386 |
real( kind = dp), dimension(9) :: tau |
| 387 |
real ( kind = dp ) :: pot |
| 388 |
logical ( kind = 2) :: do_pot_c, do_stress_c |
| 389 |
logical :: do_pot |
| 390 |
logical :: do_stress |
| 391 |
logical :: in_switching_region |
| 392 |
#ifdef IS_MPI |
| 393 |
real( kind = DP ) :: pot_local |
| 394 |
integer :: nrow |
| 395 |
integer :: ncol |
| 396 |
integer :: nprocs |
| 397 |
integer :: nrow_group |
| 398 |
integer :: ncol_group |
| 399 |
#endif |
| 400 |
integer :: natoms |
| 401 |
logical :: update_nlist |
| 402 |
integer :: i, j, jbeg, jend, jnab |
| 403 |
integer :: ia, jb, atom1, atom2 |
| 404 |
integer :: nlist |
| 405 |
real( kind = DP ) :: ratmsq, rgrpsq, rgrp, vpair, vij |
| 406 |
real( kind = DP ) :: sw, dswdr, swderiv, mf |
| 407 |
real(kind=dp),dimension(3) :: d_atm, d_grp |
| 408 |
real(kind=dp) :: rfpot, mu_i, virial |
| 409 |
integer :: me_i, me_j, n_in_i, n_in_j |
| 410 |
logical :: is_dp_i |
| 411 |
integer :: neighborListSize |
| 412 |
integer :: listerror, error |
| 413 |
integer :: localError |
| 414 |
integer :: propPack_i, propPack_j |
| 415 |
|
| 416 |
real(kind=dp) :: listSkin = 1.0 |
| 417 |
|
| 418 |
!! initialize local variables |
| 419 |
|
| 420 |
#ifdef IS_MPI |
| 421 |
pot_local = 0.0_dp |
| 422 |
nrow = getNrow(plan_row) |
| 423 |
ncol = getNcol(plan_col) |
| 424 |
nrow_group = getNrowGroup(plan_row) |
| 425 |
ncol_group = getNcolGroup(plan_col) |
| 426 |
#else |
| 427 |
natoms = nlocal |
| 428 |
#endif |
| 429 |
|
| 430 |
call doReadyCheck(localError) |
| 431 |
if ( localError .ne. 0 ) then |
| 432 |
call handleError("do_force_loop", "Not Initialized") |
| 433 |
error = -1 |
| 434 |
return |
| 435 |
end if |
| 436 |
call zero_work_arrays() |
| 437 |
|
| 438 |
do_pot = do_pot_c |
| 439 |
do_stress = do_stress_c |
| 440 |
|
| 441 |
! Gather all information needed by all force loops: |
| 442 |
|
| 443 |
#ifdef IS_MPI |
| 444 |
|
| 445 |
call gather(q, q_Row, plan_row3d) |
| 446 |
call gather(q, q_Col, plan_col3d) |
| 447 |
|
| 448 |
call gather(q_group, q_group_Row, plan_row_Group_3d) |
| 449 |
call gather(q_group, q_group_Col, plan_col_Group_3d) |
| 450 |
|
| 451 |
if (FF_UsesDirectionalAtoms() .and. SIM_uses_directional_atoms) then |
| 452 |
call gather(u_l,u_l_Row,plan_row3d) |
| 453 |
call gather(u_l,u_l_Col,plan_col3d) |
| 454 |
|
| 455 |
call gather(A,A_Row,plan_row_rotation) |
| 456 |
call gather(A,A_Col,plan_col_rotation) |
| 457 |
endif |
| 458 |
|
| 459 |
#endif |
| 460 |
|
| 461 |
!! Begin force loop timing: |
| 462 |
#ifdef PROFILE |
| 463 |
call cpu_time(forceTimeInitial) |
| 464 |
nloops = nloops + 1 |
| 465 |
#endif |
| 466 |
|
| 467 |
if (FF_RequiresPrepairCalc() .and. SIM_requires_prepair_calc) then |
| 468 |
!! See if we need to update neighbor lists |
| 469 |
|
| 470 |
call checkNeighborList(nGroup, q_group, listSkin, update_nlist) |
| 471 |
|
| 472 |
!! if_mpi_gather_stuff_for_prepair |
| 473 |
!! do_prepair_loop_if_needed |
| 474 |
!! if_mpi_scatter_stuff_from_prepair |
| 475 |
!! if_mpi_gather_stuff_from_prepair_to_main_loop |
| 476 |
|
| 477 |
!--------------------PREFORCE LOOP----------->>>>>>>>>>>>>>>>>>>>>>>>>>> |
| 478 |
#ifdef IS_MPI |
| 479 |
|
| 480 |
if (update_nlist) then |
| 481 |
|
| 482 |
!! save current configuration, construct neighbor list, |
| 483 |
!! and calculate forces |
| 484 |
|
| 485 |
call saveNeighborList(nGroup, q_group) |
| 486 |
|
| 487 |
neighborListSize = size(list) |
| 488 |
nlist = 0 |
| 489 |
|
| 490 |
do i = 1, nrow_group |
| 491 |
point(i) = nlist + 1 |
| 492 |
|
| 493 |
do j = 1, ncol_group |
| 494 |
|
| 495 |
call get_interatomic_vector(q_group_Row(:,i), & |
| 496 |
q_group_Col(:,j), d_grp, rgrpsq) |
| 497 |
|
| 498 |
if (rgrpsq < rlistsq) then |
| 499 |
nlist = nlist + 1 |
| 500 |
|
| 501 |
if (nlist > neighborListSize) then |
| 502 |
call expandNeighborList(nGroup, listerror) |
| 503 |
if (listerror /= 0) then |
| 504 |
error = -1 |
| 505 |
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
| 506 |
return |
| 507 |
end if |
| 508 |
neighborListSize = size(list) |
| 509 |
endif |
| 510 |
|
| 511 |
list(nlist) = j |
| 512 |
|
| 513 |
do ia = groupStart(i), groupStart(i+1)-1 |
| 514 |
atom1 = groupList(ia) |
| 515 |
|
| 516 |
prepair_inner: do jb = groupStart(j), groupStart(j+1)-1 |
| 517 |
atom2 = groupList(jb) |
| 518 |
|
| 519 |
if (skipThisPair(atom1, atom2)) cycle prepair_inner |
| 520 |
|
| 521 |
call get_interatomic_vector(q_Row(:,atom1), & |
| 522 |
q_Col(:,atom2), d_atm, ratmsq) |
| 523 |
|
| 524 |
call do_prepair(atom1, atom2, ratmsq, d_atm, & |
| 525 |
rgrpsq, d_grp, do_pot, do_stress, & |
| 526 |
u_l, A, f, t, pot_local) |
| 527 |
|
| 528 |
enddo prepair_inner |
| 529 |
enddo |
| 530 |
end if |
| 531 |
enddo |
| 532 |
enddo |
| 533 |
point(nrow_group + 1) = nlist + 1 |
| 534 |
|
| 535 |
else !! (of update_check) |
| 536 |
|
| 537 |
! use the list to find the neighbors |
| 538 |
do i = 1, nrow_group |
| 539 |
JBEG = POINT(i) |
| 540 |
JEND = POINT(i+1) - 1 |
| 541 |
! check that group i has neighbors |
| 542 |
if (jbeg .le. jend) then |
| 543 |
|
| 544 |
do jnab = jbeg, jend |
| 545 |
j = list(jnab) |
| 546 |
|
| 547 |
do ia = groupStart(i), groupStart(i+1)-1 |
| 548 |
atom1 = groupList(ia) |
| 549 |
|
| 550 |
do jb = groupStart(j), groupStart(j+1)-1 |
| 551 |
atom2 = groupList(jb) |
| 552 |
|
| 553 |
call get_interatomic_vector(q_Row(:,atom1), & |
| 554 |
q_Col(:,atom2), d_atm, ratmsq) |
| 555 |
|
| 556 |
call do_prepair(atom1, atom2, ratmsq, d_atm, & |
| 557 |
rgrpsq, d_grp, do_pot, do_stress, & |
| 558 |
u_l, A, f, t, pot_local) |
| 559 |
|
| 560 |
enddo |
| 561 |
enddo |
| 562 |
enddo |
| 563 |
endif |
| 564 |
enddo |
| 565 |
endif |
| 566 |
|
| 567 |
#else |
| 568 |
|
| 569 |
if (update_nlist) then |
| 570 |
|
| 571 |
!! save current configuration, construct neighbor list, |
| 572 |
!! and calculate forces |
| 573 |
|
| 574 |
call saveNeighborList(nGroup, q_group) |
| 575 |
|
| 576 |
neighborListSize = size(list) |
| 577 |
nlist = 0 |
| 578 |
|
| 579 |
do i = 1, nGroup-1 |
| 580 |
point(i) = nlist + 1 |
| 581 |
|
| 582 |
do j = i+1, nGroup |
| 583 |
|
| 584 |
call get_interatomic_vector(q_group(:,i), & |
| 585 |
q_group(:,j), d_grp, rgrpsq) |
| 586 |
|
| 587 |
if (rgrpsq < rlistsq) then |
| 588 |
nlist = nlist + 1 |
| 589 |
|
| 590 |
if (nlist > neighborListSize) then |
| 591 |
call expandNeighborList(nGroup, listerror) |
| 592 |
if (listerror /= 0) then |
| 593 |
error = -1 |
| 594 |
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
| 595 |
return |
| 596 |
end if |
| 597 |
neighborListSize = size(list) |
| 598 |
endif |
| 599 |
|
| 600 |
list(nlist) = j |
| 601 |
|
| 602 |
do ia = groupStart(i), groupStart(i+1)-1 |
| 603 |
atom1 = groupList(ia) |
| 604 |
|
| 605 |
prepair_inner: do jb = groupStart(j), groupStart(j+1)-1 |
| 606 |
atom2 = groupList(jb) |
| 607 |
|
| 608 |
if (skipThisPair(atom1, atom2)) cycle prepair_inner |
| 609 |
|
| 610 |
call get_interatomic_vector(q(:,atom1), & |
| 611 |
q(:,atom2), d_atm, ratmsq) |
| 612 |
|
| 613 |
call do_prepair(atom1, atom2, ratmsq, d_atm, & |
| 614 |
rgrpsq, d_grp, do_pot, do_stress, & |
| 615 |
u_l, A, f, t, pot) |
| 616 |
|
| 617 |
enddo prepair_inner |
| 618 |
enddo |
| 619 |
end if |
| 620 |
enddo |
| 621 |
enddo |
| 622 |
point(nGroup) = nlist + 1 |
| 623 |
|
| 624 |
else !! (of update_check) |
| 625 |
|
| 626 |
! use the list to find the neighbors |
| 627 |
do i = 1, nGroup-1 |
| 628 |
JBEG = POINT(i) |
| 629 |
JEND = POINT(i+1) - 1 |
| 630 |
! check that group i has neighbors |
| 631 |
if (jbeg .le. jend) then |
| 632 |
|
| 633 |
do jnab = jbeg, jend |
| 634 |
j = list(jnab) |
| 635 |
|
| 636 |
do ia = groupStart(i), groupStart(i+1)-1 |
| 637 |
atom1 = groupList(ia) |
| 638 |
|
| 639 |
do jb = groupStart(j), groupStart(j+1)-1 |
| 640 |
atom2 = groupList(jb) |
| 641 |
|
| 642 |
call get_interatomic_vector(q(:,atom1), & |
| 643 |
q(:,atom2), d_atm, ratmsq) |
| 644 |
|
| 645 |
call do_prepair(atom1, atom2, ratmsq, d_atm, & |
| 646 |
rgrpsq, d_grp, do_pot, do_stress, & |
| 647 |
u_l, A, f, t, pot) |
| 648 |
|
| 649 |
enddo |
| 650 |
enddo |
| 651 |
enddo |
| 652 |
endif |
| 653 |
enddo |
| 654 |
endif |
| 655 |
|
| 656 |
#endif |
| 657 |
|
| 658 |
!! Do rest of preforce calculations |
| 659 |
!! do necessary preforce calculations |
| 660 |
call do_preforce(nlocal,pot) |
| 661 |
! we have already updated the neighbor list set it to false... |
| 662 |
update_nlist = .false. |
| 663 |
else |
| 664 |
!! See if we need to update neighbor lists for non pre-pair |
| 665 |
call checkNeighborList(nGroup, q_group, listSkin, update_nlist) |
| 666 |
endif |
| 667 |
|
| 668 |
!---------------------------------MAIN Pair LOOP->>>>>>>>>>>>> |
| 669 |
|
| 670 |
#ifdef IS_MPI |
| 671 |
|
| 672 |
if (update_nlist) then |
| 673 |
|
| 674 |
!! save current configuration, construct neighbor list, |
| 675 |
!! and calculate forces |
| 676 |
|
| 677 |
call saveNeighborList(nGroup, q_group) |
| 678 |
|
| 679 |
neighborListSize = size(list) |
| 680 |
nlist = 0 |
| 681 |
|
| 682 |
do i = 1, nrow_group |
| 683 |
|
| 684 |
point(i) = nlist + 1 |
| 685 |
|
| 686 |
n_in_i = groupStart(i+1) - groupStart(i) |
| 687 |
|
| 688 |
do j = 1, ncol_group |
| 689 |
|
| 690 |
call get_interatomic_vector(q_group_Row(:,i), & |
| 691 |
q_group_Col(:,j), d_grp, rgrpsq) |
| 692 |
|
| 693 |
if (rgrpsq < rlistsq) then |
| 694 |
nlist = nlist + 1 |
| 695 |
|
| 696 |
if (nlist > neighborListSize) then |
| 697 |
call expandNeighborList(nGroup, listerror) |
| 698 |
if (listerror /= 0) then |
| 699 |
error = -1 |
| 700 |
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
| 701 |
return |
| 702 |
end if |
| 703 |
neighborListSize = size(list) |
| 704 |
endif |
| 705 |
|
| 706 |
list(nlist) = j |
| 707 |
|
| 708 |
vij = 0.0d0 |
| 709 |
|
| 710 |
call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, & |
| 711 |
in_switching_region) |
| 712 |
|
| 713 |
n_in_j = groupStart(j+1) - groupStart(j) |
| 714 |
|
| 715 |
do ia = groupStart(i), groupStart(i+1)-1 |
| 716 |
atom1 = groupList(ia) |
| 717 |
|
| 718 |
inner: do jb = groupStart(j), groupStart(j+1)-1 |
| 719 |
atom2 = groupList(jb) |
| 720 |
|
| 721 |
if (skipThisPair(atom1, atom2)) cycle inner |
| 722 |
|
| 723 |
if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then |
| 724 |
d_atm(1:3) = d_grp(1:3) |
| 725 |
ratmsq = rgrpsq |
| 726 |
else |
| 727 |
call get_interatomic_vector(q_Row(:,atom1), & |
| 728 |
q_Col(:,atom2), d_atm, ratmsq) |
| 729 |
endif |
| 730 |
|
| 731 |
call do_pair(atom1, atom2, ratmsq, d_atm, sw, & |
| 732 |
do_pot, do_stress, & |
| 733 |
u_l, A, f, t, pot_local, vpair) |
| 734 |
|
| 735 |
vij = vij + vpair |
| 736 |
enddo inner |
| 737 |
enddo |
| 738 |
|
| 739 |
if (in_switching_region) then |
| 740 |
swderiv = vij*dswdr/rgrp |
| 741 |
|
| 742 |
do ia=groupStart(i), groupStart(i+1)-1 |
| 743 |
atom1=groupList(ia) |
| 744 |
mf = mfact(atom1) |
| 745 |
f_Row(1,atom1) = f_Row(1,atom1) + swderiv*d_grp(1)*mf |
| 746 |
f_Row(2,atom1) = f_Row(2,atom1) + swderiv*d_grp(2)*mf |
| 747 |
f_Row(3,atom1) = f_Row(3,atom1) + swderiv*d_grp(3)*mf |
| 748 |
enddo |
| 749 |
|
| 750 |
do jb=groupStart(j), groupStart(j+1)-1 |
| 751 |
atom2=groupList(jb) |
| 752 |
mf = mfact(atom2) |
| 753 |
f_Col(1,atom2) = f_Col(1,atom2) - swderiv*d_grp(1)*mf |
| 754 |
f_Col(2,atom2) = f_Col(2,atom2) - swderiv*d_grp(2)*mf |
| 755 |
f_Col(3,atom2) = f_Col(3,atom2) - swderiv*d_grp(3)*mf |
| 756 |
enddo |
| 757 |
endif |
| 758 |
|
| 759 |
end if |
| 760 |
enddo |
| 761 |
enddo |
| 762 |
|
| 763 |
point(nrow_group + 1) = nlist + 1 |
| 764 |
|
| 765 |
else !! (of update_check) |
| 766 |
|
| 767 |
! use the list to find the neighbors |
| 768 |
do i = 1, nrow_group |
| 769 |
|
| 770 |
n_in_i = groupStart(i+1) - groupStart(i) |
| 771 |
|
| 772 |
JBEG = POINT(i) |
| 773 |
JEND = POINT(i+1) - 1 |
| 774 |
! check that group i has neighbors |
| 775 |
if (jbeg .le. jend) then |
| 776 |
|
| 777 |
do jnab = jbeg, jend |
| 778 |
j = list(jnab) |
| 779 |
|
| 780 |
call get_interatomic_vector(q_group_Row(:,i), & |
| 781 |
q_group_Col(:,j), d_grp, rgrpsq) |
| 782 |
|
| 783 |
vij = 0.0d0 |
| 784 |
call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, & |
| 785 |
in_switching_region) |
| 786 |
|
| 787 |
n_in_j = groupStart(j+1) - groupStart(j) |
| 788 |
|
| 789 |
do ia = groupStart(i), groupStart(i+1)-1 |
| 790 |
atom1 = groupList(ia) |
| 791 |
|
| 792 |
do jb = groupStart(j), groupStart(j+1)-1 |
| 793 |
atom2 = groupList(jb) |
| 794 |
|
| 795 |
if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then |
| 796 |
d_atm(1:3) = d_grp(1:3) |
| 797 |
ratmsq = rgrpsq |
| 798 |
else |
| 799 |
call get_interatomic_vector(q_Row(:,atom1), & |
| 800 |
q_Col(:,atom2), d_atm, ratmsq) |
| 801 |
endif |
| 802 |
|
| 803 |
call do_pair(atom1, atom2, ratmsq, d_atm, sw, & |
| 804 |
do_pot, do_stress, & |
| 805 |
u_l, A, f, t, pot_local, vpair) |
| 806 |
|
| 807 |
vij = vij + vpair |
| 808 |
|
| 809 |
enddo |
| 810 |
enddo |
| 811 |
|
| 812 |
if (in_switching_region) then |
| 813 |
swderiv = vij*dswdr/rgrp |
| 814 |
|
| 815 |
do ia=groupStart(i), groupStart(i+1)-1 |
| 816 |
atom1=groupList(ia) |
| 817 |
mf = mfact(atom1) |
| 818 |
f_Row(1,atom1) = f_Row(1,atom1) + swderiv*d_grp(1)*mf |
| 819 |
f_Row(2,atom1) = f_Row(2,atom1) + swderiv*d_grp(2)*mf |
| 820 |
f_Row(3,atom1) = f_Row(3,atom1) + swderiv*d_grp(3)*mf |
| 821 |
enddo |
| 822 |
|
| 823 |
do jb=groupStart(j), groupStart(j+1)-1 |
| 824 |
atom2=groupList(jb) |
| 825 |
mf = mfact(atom2) |
| 826 |
f_Col(1,atom2) = f_Col(1,atom2) - swderiv*d_grp(1)*mf |
| 827 |
f_Col(2,atom2) = f_Col(2,atom2) - swderiv*d_grp(2)*mf |
| 828 |
f_Col(3,atom2) = f_Col(3,atom2) - swderiv*d_grp(3)*mf |
| 829 |
enddo |
| 830 |
endif |
| 831 |
|
| 832 |
enddo |
| 833 |
endif |
| 834 |
enddo |
| 835 |
endif |
| 836 |
|
| 837 |
#else |
| 838 |
|
| 839 |
if (update_nlist) then |
| 840 |
|
| 841 |
!! save current configuration, construct neighbor list, |
| 842 |
!! and calculate forces |
| 843 |
|
| 844 |
call saveNeighborList(nGroup, q_group) |
| 845 |
|
| 846 |
neighborListSize = size(list) |
| 847 |
nlist = 0 |
| 848 |
|
| 849 |
do i = 1, nGroup-1 |
| 850 |
|
| 851 |
point(i) = nlist + 1 |
| 852 |
n_in_i = groupStart(i+1) - groupStart(i) |
| 853 |
|
| 854 |
do j = i+1, nGroup |
| 855 |
|
| 856 |
call get_interatomic_vector(q_group(:,i), & |
| 857 |
q_group(:,j), d_grp, rgrpsq) |
| 858 |
|
| 859 |
if (rgrpsq < rlistsq) then |
| 860 |
nlist = nlist + 1 |
| 861 |
|
| 862 |
if (nlist > neighborListSize) then |
| 863 |
call expandNeighborList(nGroup, listerror) |
| 864 |
if (listerror /= 0) then |
| 865 |
error = -1 |
| 866 |
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
| 867 |
return |
| 868 |
end if |
| 869 |
neighborListSize = size(list) |
| 870 |
endif |
| 871 |
|
| 872 |
list(nlist) = j |
| 873 |
|
| 874 |
vij = 0.0d0 |
| 875 |
|
| 876 |
call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, & |
| 877 |
in_switching_region) |
| 878 |
|
| 879 |
n_in_j = groupStart(j+1) - groupStart(j) |
| 880 |
|
| 881 |
do ia = groupStart(i), groupStart(i+1)-1 |
| 882 |
atom1 = groupList(ia) |
| 883 |
|
| 884 |
inner: do jb = groupStart(j), groupStart(j+1)-1 |
| 885 |
atom2 = groupList(jb) |
| 886 |
|
| 887 |
if (skipThisPair(atom1, atom2)) cycle inner |
| 888 |
|
| 889 |
if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then |
| 890 |
d_atm(1:3) = d_grp(1:3) |
| 891 |
ratmsq = rgrpsq |
| 892 |
else |
| 893 |
call get_interatomic_vector(q(:,atom1), & |
| 894 |
q(:,atom2), d_atm, ratmsq) |
| 895 |
endif |
| 896 |
|
| 897 |
call do_pair(atom1, atom2, ratmsq, d_atm, sw, & |
| 898 |
do_pot, do_stress, & |
| 899 |
u_l, A, f, t, pot, vpair) |
| 900 |
|
| 901 |
vij = vij + vpair |
| 902 |
|
| 903 |
enddo inner |
| 904 |
enddo |
| 905 |
|
| 906 |
if (in_switching_region) then |
| 907 |
swderiv = vij*dswdr/rgrp |
| 908 |
do ia=groupStart(i), groupStart(i+1)-1 |
| 909 |
atom1=groupList(ia) |
| 910 |
mf = mfact(atom1) |
| 911 |
f(1,atom1) = f(1,atom1) + swderiv*d_grp(1)*mf |
| 912 |
f(2,atom1) = f(2,atom1) + swderiv*d_grp(2)*mf |
| 913 |
f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf |
| 914 |
enddo |
| 915 |
|
| 916 |
do jb=groupStart(j), groupStart(j+1)-1 |
| 917 |
atom2=groupList(jb) |
| 918 |
mf = mfact(atom2) |
| 919 |
f(1,atom2) = f(1,atom2) - swderiv*d_grp(1)*mf |
| 920 |
f(2,atom2) = f(2,atom2) - swderiv*d_grp(2)*mf |
| 921 |
f(3,atom2) = f(3,atom2) - swderiv*d_grp(3)*mf |
| 922 |
enddo |
| 923 |
endif |
| 924 |
|
| 925 |
end if |
| 926 |
enddo |
| 927 |
enddo |
| 928 |
point(nGroup) = nlist + 1 |
| 929 |
|
| 930 |
else !! (of update_check) |
| 931 |
|
| 932 |
! use the list to find the neighbors |
| 933 |
do i = 1, nGroup-1 |
| 934 |
|
| 935 |
n_in_i = groupStart(i+1) - groupStart(i) |
| 936 |
|
| 937 |
JBEG = POINT(i) |
| 938 |
JEND = POINT(i+1) - 1 |
| 939 |
! check that group i has neighbors |
| 940 |
if (jbeg .le. jend) then |
| 941 |
|
| 942 |
do jnab = jbeg, jend |
| 943 |
j = list(jnab) |
| 944 |
|
| 945 |
call get_interatomic_vector(q_group(:,i), & |
| 946 |
q_group(:,j), d_grp, rgrpsq) |
| 947 |
|
| 948 |
vij = 0.0d0 |
| 949 |
|
| 950 |
call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, & |
| 951 |
in_switching_region) |
| 952 |
|
| 953 |
n_in_j = groupStart(j+1) - groupStart(j) |
| 954 |
|
| 955 |
do ia = groupStart(i), groupStart(i+1)-1 |
| 956 |
atom1 = groupList(ia) |
| 957 |
|
| 958 |
do jb = groupStart(j), groupStart(j+1)-1 |
| 959 |
atom2 = groupList(jb) |
| 960 |
|
| 961 |
if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then |
| 962 |
d_atm(1:3) = d_grp(1:3) |
| 963 |
ratmsq = rgrpsq |
| 964 |
else |
| 965 |
call get_interatomic_vector(q(:,atom1), & |
| 966 |
q(:,atom2), d_atm, ratmsq) |
| 967 |
endif |
| 968 |
|
| 969 |
call do_pair(atom1, atom2, ratmsq, d_atm, sw, & |
| 970 |
do_pot, do_stress, & |
| 971 |
u_l, A, f, t, pot, vpair) |
| 972 |
|
| 973 |
vij = vij + vpair |
| 974 |
|
| 975 |
enddo |
| 976 |
enddo |
| 977 |
|
| 978 |
if (in_switching_region) then |
| 979 |
swderiv = vij*dswdr/rgrp |
| 980 |
|
| 981 |
do ia=groupStart(i), groupStart(i+1)-1 |
| 982 |
atom1=groupList(ia) |
| 983 |
mf = mfact(atom1) |
| 984 |
f(1,atom1) = f(1,atom1) + swderiv*d_grp(1)*mf |
| 985 |
f(2,atom1) = f(2,atom1) + swderiv*d_grp(2)*mf |
| 986 |
f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf |
| 987 |
enddo |
| 988 |
|
| 989 |
do jb=groupStart(j), groupStart(j+1)-1 |
| 990 |
atom2=groupList(jb) |
| 991 |
mf = mfact(atom2) |
| 992 |
f(1,atom2) = f(1,atom2) - swderiv*d_grp(1)*mf |
| 993 |
f(2,atom2) = f(2,atom2) - swderiv*d_grp(2)*mf |
| 994 |
f(3,atom2) = f(3,atom2) - swderiv*d_grp(3)*mf |
| 995 |
enddo |
| 996 |
endif |
| 997 |
enddo |
| 998 |
endif |
| 999 |
enddo |
| 1000 |
endif |
| 1001 |
|
| 1002 |
#endif |
| 1003 |
|
| 1004 |
! phew, done with main loop. |
| 1005 |
|
| 1006 |
!! Do timing |
| 1007 |
#ifdef PROFILE |
| 1008 |
call cpu_time(forceTimeFinal) |
| 1009 |
forceTime = forceTime + forceTimeFinal - forceTimeInitial |
| 1010 |
#endif |
| 1011 |
|
| 1012 |
#ifdef IS_MPI |
| 1013 |
!!distribute forces |
| 1014 |
|
| 1015 |
f_temp = 0.0_dp |
| 1016 |
call scatter(f_Row,f_temp,plan_row3d) |
| 1017 |
do i = 1,nlocal |
| 1018 |
f(1:3,i) = f(1:3,i) + f_temp(1:3,i) |
| 1019 |
end do |
| 1020 |
|
| 1021 |
f_temp = 0.0_dp |
| 1022 |
call scatter(f_Col,f_temp,plan_col3d) |
| 1023 |
do i = 1,nlocal |
| 1024 |
f(1:3,i) = f(1:3,i) + f_temp(1:3,i) |
| 1025 |
end do |
| 1026 |
|
| 1027 |
if (FF_UsesDirectionalAtoms() .and. SIM_uses_directional_atoms) then |
| 1028 |
t_temp = 0.0_dp |
| 1029 |
call scatter(t_Row,t_temp,plan_row3d) |
| 1030 |
do i = 1,nlocal |
| 1031 |
t(1:3,i) = t(1:3,i) + t_temp(1:3,i) |
| 1032 |
end do |
| 1033 |
t_temp = 0.0_dp |
| 1034 |
call scatter(t_Col,t_temp,plan_col3d) |
| 1035 |
|
| 1036 |
do i = 1,nlocal |
| 1037 |
t(1:3,i) = t(1:3,i) + t_temp(1:3,i) |
| 1038 |
end do |
| 1039 |
endif |
| 1040 |
|
| 1041 |
if (do_pot) then |
| 1042 |
! scatter/gather pot_row into the members of my column |
| 1043 |
call scatter(pot_Row, pot_Temp, plan_row) |
| 1044 |
|
| 1045 |
! scatter/gather pot_local into all other procs |
| 1046 |
! add resultant to get total pot |
| 1047 |
do i = 1, nlocal |
| 1048 |
pot_local = pot_local + pot_Temp(i) |
| 1049 |
enddo |
| 1050 |
|
| 1051 |
pot_Temp = 0.0_DP |
| 1052 |
|
| 1053 |
call scatter(pot_Col, pot_Temp, plan_col) |
| 1054 |
do i = 1, nlocal |
| 1055 |
pot_local = pot_local + pot_Temp(i) |
| 1056 |
enddo |
| 1057 |
|
| 1058 |
endif |
| 1059 |
#endif |
| 1060 |
|
| 1061 |
if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then |
| 1062 |
|
| 1063 |
if (FF_uses_RF .and. SIM_uses_RF) then |
| 1064 |
|
| 1065 |
#ifdef IS_MPI |
| 1066 |
call scatter(rf_Row,rf,plan_row3d) |
| 1067 |
call scatter(rf_Col,rf_Temp,plan_col3d) |
| 1068 |
do i = 1,nlocal |
| 1069 |
rf(1:3,i) = rf(1:3,i) + rf_Temp(1:3,i) |
| 1070 |
end do |
| 1071 |
#endif |
| 1072 |
|
| 1073 |
do i = 1, nLocal |
| 1074 |
|
| 1075 |
rfpot = 0.0_DP |
| 1076 |
#ifdef IS_MPI |
| 1077 |
me_i = atid_row(i) |
| 1078 |
#else |
| 1079 |
me_i = atid(i) |
| 1080 |
#endif |
| 1081 |
|
| 1082 |
if (PropertyMap(me_i)%is_DP) then |
| 1083 |
|
| 1084 |
mu_i = PropertyMap(me_i)%dipole_moment |
| 1085 |
|
| 1086 |
!! The reaction field needs to include a self contribution |
| 1087 |
!! to the field: |
| 1088 |
call accumulate_self_rf(i, mu_i, u_l) |
| 1089 |
!! Get the reaction field contribution to the |
| 1090 |
!! potential and torques: |
| 1091 |
call reaction_field_final(i, mu_i, u_l, rfpot, t, do_pot) |
| 1092 |
#ifdef IS_MPI |
| 1093 |
pot_local = pot_local + rfpot |
| 1094 |
#else |
| 1095 |
pot = pot + rfpot |
| 1096 |
|
| 1097 |
#endif |
| 1098 |
endif |
| 1099 |
enddo |
| 1100 |
endif |
| 1101 |
endif |
| 1102 |
|
| 1103 |
|
| 1104 |
#ifdef IS_MPI |
| 1105 |
|
| 1106 |
if (do_pot) then |
| 1107 |
pot = pot + pot_local |
| 1108 |
!! we assume the c code will do the allreduce to get the total potential |
| 1109 |
!! we could do it right here if we needed to... |
| 1110 |
endif |
| 1111 |
|
| 1112 |
if (do_stress) then |
| 1113 |
call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, & |
| 1114 |
mpi_comm_world,mpi_err) |
| 1115 |
call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, & |
| 1116 |
mpi_comm_world,mpi_err) |
| 1117 |
endif |
| 1118 |
|
| 1119 |
#else |
| 1120 |
|
| 1121 |
if (do_stress) then |
| 1122 |
tau = tau_Temp |
| 1123 |
virial = virial_Temp |
| 1124 |
endif |
| 1125 |
|
| 1126 |
#endif |
| 1127 |
|
| 1128 |
|
| 1129 |
end subroutine do_force_loop |
| 1130 |
|
| 1131 |
|
| 1132 |
subroutine do_pair(i, j, rijsq, d, sw, do_pot, do_stress, & |
| 1133 |
u_l, A, f, t, pot, vpair) |
| 1134 |
|
| 1135 |
real( kind = dp ) :: pot, vpair, sw |
| 1136 |
real( kind = dp ), dimension(nLocal) :: mfact |
| 1137 |
real( kind = dp ), dimension(3,nLocal) :: u_l |
| 1138 |
real( kind = dp ), dimension(9,nLocal) :: A |
| 1139 |
real( kind = dp ), dimension(3,nLocal) :: f |
| 1140 |
real( kind = dp ), dimension(3,nLocal) :: t |
| 1141 |
|
| 1142 |
logical, intent(inout) :: do_pot, do_stress |
| 1143 |
integer, intent(in) :: i, j |
| 1144 |
real ( kind = dp ), intent(inout) :: rijsq |
| 1145 |
real ( kind = dp ) :: r |
| 1146 |
real ( kind = dp ), intent(inout) :: d(3) |
| 1147 |
integer :: me_i, me_j |
| 1148 |
|
| 1149 |
r = sqrt(rijsq) |
| 1150 |
vpair = 0.0d0 |
| 1151 |
|
| 1152 |
#ifdef IS_MPI |
| 1153 |
if (tagRow(i) .eq. tagColumn(j)) then |
| 1154 |
write(0,*) 'do_pair is doing', i , j, tagRow(i), tagColumn(j) |
| 1155 |
endif |
| 1156 |
me_i = atid_row(i) |
| 1157 |
me_j = atid_col(j) |
| 1158 |
#else |
| 1159 |
me_i = atid(i) |
| 1160 |
me_j = atid(j) |
| 1161 |
#endif |
| 1162 |
|
| 1163 |
if (FF_uses_LJ .and. SIM_uses_LJ) then |
| 1164 |
|
| 1165 |
if ( PropertyMap(me_i)%is_LJ .and. PropertyMap(me_j)%is_LJ ) then |
| 1166 |
!write(*,*) 'calling lj with' |
| 1167 |
!write(*,*) i, j, r, rijsq |
| 1168 |
!write(*,'(3es12.3)') d(1), d(2), d(3) |
| 1169 |
!write(*,'(3es12.3)') sw, vpair, pot |
| 1170 |
!write(*,*) |
| 1171 |
|
| 1172 |
call do_lj_pair(i, j, d, r, rijsq, sw, vpair, pot, f, do_pot, & |
| 1173 |
do_stress) |
| 1174 |
endif |
| 1175 |
|
| 1176 |
endif |
| 1177 |
|
| 1178 |
if (FF_uses_charges .and. SIM_uses_charges) then |
| 1179 |
|
| 1180 |
if (PropertyMap(me_i)%is_Charge .and. PropertyMap(me_j)%is_Charge) then |
| 1181 |
call do_charge_pair(i, j, d, r, rijsq, sw, vpair, pot, f, do_pot, & |
| 1182 |
do_stress) |
| 1183 |
endif |
| 1184 |
|
| 1185 |
endif |
| 1186 |
|
| 1187 |
if (FF_uses_dipoles .and. SIM_uses_dipoles) then |
| 1188 |
|
| 1189 |
if ( PropertyMap(me_i)%is_DP .and. PropertyMap(me_j)%is_DP) then |
| 1190 |
call do_dipole_pair(i, j, d, r, rijsq, sw, vpair, pot, u_l, f, t, & |
| 1191 |
do_pot, do_stress) |
| 1192 |
if (FF_uses_RF .and. SIM_uses_RF) then |
| 1193 |
call accumulate_rf(i, j, r, u_l, sw) |
| 1194 |
call rf_correct_forces(i, j, d, r, u_l, sw, f, do_stress) |
| 1195 |
endif |
| 1196 |
endif |
| 1197 |
|
| 1198 |
endif |
| 1199 |
|
| 1200 |
if (FF_uses_Sticky .and. SIM_uses_sticky) then |
| 1201 |
|
| 1202 |
if ( PropertyMap(me_i)%is_Sticky .and. PropertyMap(me_j)%is_Sticky) then |
| 1203 |
call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, pot, A, f, t, & |
| 1204 |
do_pot, do_stress) |
| 1205 |
endif |
| 1206 |
|
| 1207 |
endif |
| 1208 |
|
| 1209 |
|
| 1210 |
if (FF_uses_GB .and. SIM_uses_GB) then |
| 1211 |
|
| 1212 |
if ( PropertyMap(me_i)%is_GB .and. PropertyMap(me_j)%is_GB) then |
| 1213 |
call do_gb_pair(i, j, d, r, rijsq, sw, vpair, pot, u_l, f, t, & |
| 1214 |
do_pot, do_stress) |
| 1215 |
endif |
| 1216 |
|
| 1217 |
endif |
| 1218 |
|
| 1219 |
if (FF_uses_EAM .and. SIM_uses_EAM) then |
| 1220 |
|
| 1221 |
if ( PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) then |
| 1222 |
call do_eam_pair(i, j, d, r, rijsq, sw, vpair, pot, f, & |
| 1223 |
do_pot, do_stress) |
| 1224 |
endif |
| 1225 |
|
| 1226 |
endif |
| 1227 |
|
| 1228 |
end subroutine do_pair |
| 1229 |
|
| 1230 |
subroutine do_prepair(i, j, rijsq, d, rcijsq, dc, & |
| 1231 |
do_pot, do_stress, u_l, A, f, t, pot) |
| 1232 |
real( kind = dp ) :: pot |
| 1233 |
real( kind = dp ), dimension(3,nLocal) :: u_l |
| 1234 |
real (kind=dp), dimension(9,nLocal) :: A |
| 1235 |
real (kind=dp), dimension(3,nLocal) :: f |
| 1236 |
real (kind=dp), dimension(3,nLocal) :: t |
| 1237 |
|
| 1238 |
logical, intent(inout) :: do_pot, do_stress |
| 1239 |
integer, intent(in) :: i, j |
| 1240 |
real ( kind = dp ), intent(inout) :: rijsq, rcijsq |
| 1241 |
real ( kind = dp ) :: r, rc |
| 1242 |
real ( kind = dp ), intent(inout) :: d(3), dc(3) |
| 1243 |
|
| 1244 |
logical :: is_EAM_i, is_EAM_j |
| 1245 |
|
| 1246 |
integer :: me_i, me_j |
| 1247 |
|
| 1248 |
|
| 1249 |
r = sqrt(rijsq) |
| 1250 |
if (SIM_uses_molecular_cutoffs) then |
| 1251 |
rc = sqrt(rcijsq) |
| 1252 |
else |
| 1253 |
rc = r |
| 1254 |
endif |
| 1255 |
|
| 1256 |
|
| 1257 |
#ifdef IS_MPI |
| 1258 |
if (tagRow(i) .eq. tagColumn(j)) then |
| 1259 |
write(0,*) 'do_pair is doing', i , j, tagRow(i), tagColumn(j) |
| 1260 |
endif |
| 1261 |
|
| 1262 |
me_i = atid_row(i) |
| 1263 |
me_j = atid_col(j) |
| 1264 |
|
| 1265 |
#else |
| 1266 |
|
| 1267 |
me_i = atid(i) |
| 1268 |
me_j = atid(j) |
| 1269 |
|
| 1270 |
#endif |
| 1271 |
|
| 1272 |
if (FF_uses_EAM .and. SIM_uses_EAM) then |
| 1273 |
|
| 1274 |
if (PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) & |
| 1275 |
call calc_EAM_prepair_rho(i, j, d, r, rijsq ) |
| 1276 |
|
| 1277 |
endif |
| 1278 |
|
| 1279 |
end subroutine do_prepair |
| 1280 |
|
| 1281 |
|
| 1282 |
|
| 1283 |
|
| 1284 |
subroutine do_preforce(nlocal,pot) |
| 1285 |
integer :: nlocal |
| 1286 |
real( kind = dp ) :: pot |
| 1287 |
|
| 1288 |
if (FF_uses_EAM .and. SIM_uses_EAM) then |
| 1289 |
call calc_EAM_preforce_Frho(nlocal,pot) |
| 1290 |
endif |
| 1291 |
|
| 1292 |
|
| 1293 |
end subroutine do_preforce |
| 1294 |
|
| 1295 |
|
| 1296 |
subroutine get_interatomic_vector(q_i, q_j, d, r_sq) |
| 1297 |
|
| 1298 |
real (kind = dp), dimension(3) :: q_i |
| 1299 |
real (kind = dp), dimension(3) :: q_j |
| 1300 |
real ( kind = dp ), intent(out) :: r_sq |
| 1301 |
real( kind = dp ) :: d(3), scaled(3) |
| 1302 |
integer i |
| 1303 |
|
| 1304 |
d(1:3) = q_j(1:3) - q_i(1:3) |
| 1305 |
|
| 1306 |
! Wrap back into periodic box if necessary |
| 1307 |
if ( SIM_uses_PBC ) then |
| 1308 |
|
| 1309 |
if( .not.boxIsOrthorhombic ) then |
| 1310 |
! calc the scaled coordinates. |
| 1311 |
|
| 1312 |
scaled = matmul(HmatInv, d) |
| 1313 |
|
| 1314 |
! wrap the scaled coordinates |
| 1315 |
|
| 1316 |
scaled = scaled - anint(scaled) |
| 1317 |
|
| 1318 |
|
| 1319 |
! calc the wrapped real coordinates from the wrapped scaled |
| 1320 |
! coordinates |
| 1321 |
|
| 1322 |
d = matmul(Hmat,scaled) |
| 1323 |
|
| 1324 |
else |
| 1325 |
! calc the scaled coordinates. |
| 1326 |
|
| 1327 |
do i = 1, 3 |
| 1328 |
scaled(i) = d(i) * HmatInv(i,i) |
| 1329 |
|
| 1330 |
! wrap the scaled coordinates |
| 1331 |
|
| 1332 |
scaled(i) = scaled(i) - anint(scaled(i)) |
| 1333 |
|
| 1334 |
! calc the wrapped real coordinates from the wrapped scaled |
| 1335 |
! coordinates |
| 1336 |
|
| 1337 |
d(i) = scaled(i)*Hmat(i,i) |
| 1338 |
enddo |
| 1339 |
endif |
| 1340 |
|
| 1341 |
endif |
| 1342 |
|
| 1343 |
r_sq = dot_product(d,d) |
| 1344 |
|
| 1345 |
end subroutine get_interatomic_vector |
| 1346 |
|
| 1347 |
subroutine zero_work_arrays() |
| 1348 |
|
| 1349 |
#ifdef IS_MPI |
| 1350 |
|
| 1351 |
q_Row = 0.0_dp |
| 1352 |
q_Col = 0.0_dp |
| 1353 |
|
| 1354 |
q_group_Row = 0.0_dp |
| 1355 |
q_group_Col = 0.0_dp |
| 1356 |
|
| 1357 |
u_l_Row = 0.0_dp |
| 1358 |
u_l_Col = 0.0_dp |
| 1359 |
|
| 1360 |
A_Row = 0.0_dp |
| 1361 |
A_Col = 0.0_dp |
| 1362 |
|
| 1363 |
f_Row = 0.0_dp |
| 1364 |
f_Col = 0.0_dp |
| 1365 |
f_Temp = 0.0_dp |
| 1366 |
|
| 1367 |
t_Row = 0.0_dp |
| 1368 |
t_Col = 0.0_dp |
| 1369 |
t_Temp = 0.0_dp |
| 1370 |
|
| 1371 |
pot_Row = 0.0_dp |
| 1372 |
pot_Col = 0.0_dp |
| 1373 |
pot_Temp = 0.0_dp |
| 1374 |
|
| 1375 |
rf_Row = 0.0_dp |
| 1376 |
rf_Col = 0.0_dp |
| 1377 |
rf_Temp = 0.0_dp |
| 1378 |
|
| 1379 |
#endif |
| 1380 |
|
| 1381 |
if (FF_uses_EAM .and. SIM_uses_EAM) then |
| 1382 |
call clean_EAM() |
| 1383 |
endif |
| 1384 |
|
| 1385 |
rf = 0.0_dp |
| 1386 |
tau_Temp = 0.0_dp |
| 1387 |
virial_Temp = 0.0_dp |
| 1388 |
end subroutine zero_work_arrays |
| 1389 |
|
| 1390 |
function skipThisPair(atom1, atom2) result(skip_it) |
| 1391 |
integer, intent(in) :: atom1 |
| 1392 |
integer, intent(in), optional :: atom2 |
| 1393 |
logical :: skip_it |
| 1394 |
integer :: unique_id_1, unique_id_2 |
| 1395 |
integer :: me_i,me_j |
| 1396 |
integer :: i |
| 1397 |
|
| 1398 |
skip_it = .false. |
| 1399 |
|
| 1400 |
!! there are a number of reasons to skip a pair or a particle |
| 1401 |
!! mostly we do this to exclude atoms who are involved in short |
| 1402 |
!! range interactions (bonds, bends, torsions), but we also need |
| 1403 |
!! to exclude some overcounted interactions that result from |
| 1404 |
!! the parallel decomposition |
| 1405 |
|
| 1406 |
#ifdef IS_MPI |
| 1407 |
!! in MPI, we have to look up the unique IDs for each atom |
| 1408 |
unique_id_1 = tagRow(atom1) |
| 1409 |
#else |
| 1410 |
!! in the normal loop, the atom numbers are unique |
| 1411 |
unique_id_1 = atom1 |
| 1412 |
#endif |
| 1413 |
|
| 1414 |
!! We were called with only one atom, so just check the global exclude |
| 1415 |
!! list for this atom |
| 1416 |
if (.not. present(atom2)) then |
| 1417 |
do i = 1, nExcludes_global |
| 1418 |
if (excludesGlobal(i) == unique_id_1) then |
| 1419 |
skip_it = .true. |
| 1420 |
return |
| 1421 |
end if |
| 1422 |
end do |
| 1423 |
return |
| 1424 |
end if |
| 1425 |
|
| 1426 |
#ifdef IS_MPI |
| 1427 |
unique_id_2 = tagColumn(atom2) |
| 1428 |
#else |
| 1429 |
unique_id_2 = atom2 |
| 1430 |
#endif |
| 1431 |
|
| 1432 |
#ifdef IS_MPI |
| 1433 |
!! this situation should only arise in MPI simulations |
| 1434 |
if (unique_id_1 == unique_id_2) then |
| 1435 |
skip_it = .true. |
| 1436 |
return |
| 1437 |
end if |
| 1438 |
|
| 1439 |
!! this prevents us from doing the pair on multiple processors |
| 1440 |
if (unique_id_1 < unique_id_2) then |
| 1441 |
if (mod(unique_id_1 + unique_id_2,2) == 0) then |
| 1442 |
skip_it = .true. |
| 1443 |
return |
| 1444 |
endif |
| 1445 |
else |
| 1446 |
if (mod(unique_id_1 + unique_id_2,2) == 1) then |
| 1447 |
skip_it = .true. |
| 1448 |
return |
| 1449 |
endif |
| 1450 |
endif |
| 1451 |
#endif |
| 1452 |
|
| 1453 |
!! the rest of these situations can happen in all simulations: |
| 1454 |
do i = 1, nExcludes_global |
| 1455 |
if ((excludesGlobal(i) == unique_id_1) .or. & |
| 1456 |
(excludesGlobal(i) == unique_id_2)) then |
| 1457 |
skip_it = .true. |
| 1458 |
return |
| 1459 |
endif |
| 1460 |
enddo |
| 1461 |
|
| 1462 |
do i = 1, nExcludes_local |
| 1463 |
if (excludesLocal(1,i) == unique_id_1) then |
| 1464 |
if (excludesLocal(2,i) == unique_id_2) then |
| 1465 |
skip_it = .true. |
| 1466 |
return |
| 1467 |
endif |
| 1468 |
else |
| 1469 |
if (excludesLocal(1,i) == unique_id_2) then |
| 1470 |
if (excludesLocal(2,i) == unique_id_1) then |
| 1471 |
skip_it = .true. |
| 1472 |
return |
| 1473 |
endif |
| 1474 |
endif |
| 1475 |
endif |
| 1476 |
end do |
| 1477 |
|
| 1478 |
return |
| 1479 |
end function skipThisPair |
| 1480 |
|
| 1481 |
function FF_UsesDirectionalAtoms() result(doesit) |
| 1482 |
logical :: doesit |
| 1483 |
doesit = FF_uses_dipoles .or. FF_uses_sticky .or. & |
| 1484 |
FF_uses_GB .or. FF_uses_RF |
| 1485 |
end function FF_UsesDirectionalAtoms |
| 1486 |
|
| 1487 |
function FF_RequiresPrepairCalc() result(doesit) |
| 1488 |
logical :: doesit |
| 1489 |
doesit = FF_uses_EAM |
| 1490 |
end function FF_RequiresPrepairCalc |
| 1491 |
|
| 1492 |
function FF_RequiresPostpairCalc() result(doesit) |
| 1493 |
logical :: doesit |
| 1494 |
doesit = FF_uses_RF |
| 1495 |
end function FF_RequiresPostpairCalc |
| 1496 |
|
| 1497 |
#ifdef PROFILE |
| 1498 |
function getforcetime() result(totalforcetime) |
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real(kind=dp) :: totalforcetime |
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totalforcetime = forcetime |
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end function getforcetime |
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#endif |
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|
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!! This cleans componets of force arrays belonging only to fortran |
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|
| 1506 |
end module do_Forces |
