| 4 |
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|
| 5 |
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!! @author Charles F. Vardeman II |
| 6 |
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!! @author Matthew Meineke |
| 7 |
< |
!! @version $Id: do_Forces.F90,v 1.1.1.1 2003-03-21 17:42:12 mmeineke Exp $, $Date: 2003-03-21 17:42:12 $, $Name: not supported by cvs2svn $, $Revision: 1.1.1.1 $ |
| 7 |
> |
!! @version $Id: do_Forces.F90,v 1.14 2003-04-10 16:22:00 mmeineke Exp $, $Date: 2003-04-10 16:22:00 $, $Name: not supported by cvs2svn $, $Revision: 1.14 $ |
| 8 |
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| 9 |
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module do_Forces |
| 10 |
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use force_globals |
| 140 |
|
|
| 141 |
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if (FF_uses_GB .and. FF_uses_LJ) then |
| 142 |
|
endif |
| 143 |
+ |
if (.not. do_forces_initialized) then |
| 144 |
+ |
!! Create neighbor lists |
| 145 |
+ |
call expandNeighborList(getNlocal(), my_status) |
| 146 |
+ |
if (my_Status /= 0) then |
| 147 |
+ |
write(default_error,*) "SimSetup: ExpandNeighborList returned error." |
| 148 |
+ |
thisStat = -1 |
| 149 |
+ |
return |
| 150 |
+ |
endif |
| 151 |
+ |
endif |
| 152 |
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|
| 144 |
– |
|
| 153 |
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do_forces_initialized = .true. |
| 154 |
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|
| 155 |
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end subroutine init_FF |
| 175 |
|
logical ( kind = 2) :: do_pot_c, do_stress_c |
| 176 |
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logical :: do_pot |
| 177 |
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logical :: do_stress |
| 178 |
< |
#ifdef IS_MPI |
| 178 |
> |
#ifdef IS_MPI |
| 179 |
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real( kind = DP ) :: pot_local |
| 180 |
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integer :: nrow |
| 181 |
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integer :: ncol |
| 197 |
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!! initialize local variables |
| 198 |
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|
| 199 |
|
#ifdef IS_MPI |
| 200 |
+ |
pot_local = 0.0_dp |
| 201 |
|
nlocal = getNlocal() |
| 202 |
|
nrow = getNrow(plan_row) |
| 203 |
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ncol = getNcol(plan_col) |
| 205 |
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nlocal = getNlocal() |
| 206 |
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natoms = nlocal |
| 207 |
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#endif |
| 208 |
< |
|
| 208 |
> |
|
| 209 |
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call getRcut(rcut,rc2=rcutsq) |
| 210 |
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call getRlist(rlist,rlistsq) |
| 211 |
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|
| 254 |
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|
| 255 |
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!! save current configuration, construct neighbor list, |
| 256 |
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!! and calculate forces |
| 257 |
< |
call saveNeighborList(q) |
| 257 |
> |
call saveNeighborList(nlocal, q) |
| 258 |
|
|
| 259 |
|
neighborListSize = size(list) |
| 260 |
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nlist = 0 |
| 286 |
|
|
| 287 |
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if (rijsq < rcutsq) then |
| 288 |
|
call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
| 289 |
< |
u_l, A, f, t,pot) |
| 289 |
> |
u_l, A, f, t, pot_local) |
| 290 |
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endif |
| 291 |
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endif |
| 292 |
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enddo inner |
| 308 |
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|
| 309 |
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call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) |
| 310 |
|
call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
| 311 |
< |
u_l, A, f, t,pot) |
| 311 |
> |
u_l, A, f, t, pot_local) |
| 312 |
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|
| 313 |
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enddo |
| 314 |
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endif |
| 321 |
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|
| 322 |
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! save current configuration, contruct neighbor list, |
| 323 |
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! and calculate forces |
| 324 |
< |
call saveNeighborList(q) |
| 324 |
> |
call saveNeighborList(natoms, q) |
| 325 |
|
|
| 326 |
|
neighborListSize = size(list) |
| 327 |
|
|
| 332 |
|
|
| 333 |
|
inner: do j = i+1, natoms |
| 334 |
|
|
| 335 |
< |
if (skipThisPair(i,j)) cycle inner |
| 336 |
< |
|
| 335 |
> |
if (skipThisPair(i,j)) cycle inner |
| 336 |
> |
|
| 337 |
|
call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
| 338 |
|
|
| 339 |
+ |
|
| 340 |
|
if (rijsq < rlistsq) then |
| 341 |
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|
| 342 |
|
nlist = nlist + 1 |
| 355 |
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|
| 356 |
|
if (rijsq < rcutsq) then |
| 357 |
|
call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
| 358 |
< |
u_l, A, f, t,pot) |
| 358 |
> |
u_l, A, f, t, pot) |
| 359 |
|
endif |
| 360 |
|
endif |
| 361 |
|
enddo inner |
| 377 |
|
|
| 378 |
|
call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
| 379 |
|
call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
| 380 |
< |
u_l, A, f, t,pot) |
| 380 |
> |
u_l, A, f, t, pot) |
| 381 |
|
|
| 382 |
|
enddo |
| 383 |
|
endif |
| 390 |
|
|
| 391 |
|
#ifdef IS_MPI |
| 392 |
|
!!distribute forces |
| 393 |
< |
|
| 394 |
< |
call scatter(f_Row,f,plan_row3d) |
| 393 |
> |
|
| 394 |
> |
f_temp = 0.0_dp |
| 395 |
> |
call scatter(f_Row,f_temp,plan_row3d) |
| 396 |
> |
do i = 1,nlocal |
| 397 |
> |
f(1:3,i) = f(1:3,i) + f_temp(1:3,i) |
| 398 |
> |
end do |
| 399 |
> |
|
| 400 |
> |
f_temp = 0.0_dp |
| 401 |
|
call scatter(f_Col,f_temp,plan_col3d) |
| 402 |
|
do i = 1,nlocal |
| 403 |
|
f(1:3,i) = f(1:3,i) + f_temp(1:3,i) |
| 404 |
|
end do |
| 405 |
|
|
| 406 |
|
if (FF_UsesDirectionalAtoms() .and. SimUsesDirectionalAtoms()) then |
| 407 |
< |
call scatter(t_Row,t,plan_row3d) |
| 407 |
> |
t_temp = 0.0_dp |
| 408 |
> |
call scatter(t_Row,t_temp,plan_row3d) |
| 409 |
> |
do i = 1,nlocal |
| 410 |
> |
t(1:3,i) = t(1:3,i) + t_temp(1:3,i) |
| 411 |
> |
end do |
| 412 |
> |
t_temp = 0.0_dp |
| 413 |
|
call scatter(t_Col,t_temp,plan_col3d) |
| 414 |
|
|
| 415 |
|
do i = 1,nlocal |
| 420 |
|
if (do_pot) then |
| 421 |
|
! scatter/gather pot_row into the members of my column |
| 422 |
|
call scatter(pot_Row, pot_Temp, plan_row) |
| 423 |
< |
|
| 423 |
> |
|
| 424 |
|
! scatter/gather pot_local into all other procs |
| 425 |
|
! add resultant to get total pot |
| 426 |
|
do i = 1, nlocal |
| 427 |
|
pot_local = pot_local + pot_Temp(i) |
| 428 |
|
enddo |
| 429 |
+ |
|
| 430 |
+ |
pot_Temp = 0.0_DP |
| 431 |
|
|
| 409 |
– |
pot_Temp = 0.0_DP |
| 410 |
– |
|
| 432 |
|
call scatter(pot_Col, pot_Temp, plan_col) |
| 433 |
|
do i = 1, nlocal |
| 434 |
|
pot_local = pot_local + pot_Temp(i) |
| 435 |
|
enddo |
| 436 |
< |
|
| 436 |
> |
|
| 437 |
|
endif |
| 438 |
|
#endif |
| 439 |
|
|
| 481 |
|
#ifdef IS_MPI |
| 482 |
|
|
| 483 |
|
if (do_pot) then |
| 484 |
< |
pot = pot_local |
| 484 |
> |
pot = pot + pot_local |
| 485 |
|
!! we assume the c code will do the allreduce to get the total potential |
| 486 |
|
!! we could do it right here if we needed to... |
| 487 |
|
endif |
| 488 |
|
|
| 489 |
|
if (do_stress) then |
| 490 |
< |
call mpi_allreduce(tau, tau_Temp,9,mpi_double_precision,mpi_sum, & |
| 490 |
> |
call mpi_allreduce(tau_Temp, tau,9,mpi_double_precision,mpi_sum, & |
| 491 |
|
mpi_comm_world,mpi_err) |
| 492 |
< |
call mpi_allreduce(virial, virial_Temp,1,mpi_double_precision,mpi_sum, & |
| 492 |
> |
call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, & |
| 493 |
|
mpi_comm_world,mpi_err) |
| 494 |
|
endif |
| 495 |
|
|
| 504 |
|
|
| 505 |
|
end subroutine do_force_loop |
| 506 |
|
|
| 507 |
< |
subroutine do_pair(i, j, rijsq, d, do_pot, do_stress, u_l, A, f, t,pot) |
| 507 |
> |
subroutine do_pair(i, j, rijsq, d, do_pot, do_stress, u_l, A, f, t, pot) |
| 508 |
|
|
| 509 |
|
real( kind = dp ) :: pot |
| 510 |
< |
real( kind = dp ), dimension(:,:) :: u_l |
| 511 |
< |
real (kind=dp), dimension(:,:) :: A |
| 512 |
< |
real (kind=dp), dimension(:,:) :: f |
| 513 |
< |
real (kind=dp), dimension(:,:) :: t |
| 510 |
> |
real( kind = dp ), dimension(3,getNlocal()) :: u_l |
| 511 |
> |
real (kind=dp), dimension(9,getNlocal()) :: A |
| 512 |
> |
real (kind=dp), dimension(3,getNlocal()) :: f |
| 513 |
> |
real (kind=dp), dimension(3,getNlocal()) :: t |
| 514 |
|
|
| 515 |
|
logical, intent(inout) :: do_pot, do_stress |
| 516 |
|
integer, intent(in) :: i, j |
| 553 |
|
|
| 554 |
|
call do_dipole_pair(i, j, d, r, rijsq, pot, u_l, f, t, & |
| 555 |
|
do_pot, do_stress) |
| 535 |
– |
|
| 556 |
|
if (FF_uses_RF .and. SimUsesRF()) then |
| 537 |
– |
|
| 557 |
|
call accumulate_rf(i, j, r, u_l) |
| 558 |
|
call rf_correct_forces(i, j, d, r, u_l, f, do_stress) |
| 540 |
– |
|
| 559 |
|
endif |
| 560 |
|
|
| 561 |
|
endif |
| 565 |
|
|
| 566 |
|
call getElementProperty(atypes, me_i, "is_Sticky", is_Sticky_i) |
| 567 |
|
call getElementProperty(atypes, me_j, "is_Sticky", is_Sticky_j) |
| 568 |
< |
|
| 568 |
> |
|
| 569 |
|
if ( is_Sticky_i .and. is_Sticky_j ) then |
| 570 |
|
call do_sticky_pair(i, j, d, r, rijsq, A, pot, f, t, & |
| 571 |
|
do_pot, do_stress) |
| 594 |
|
real ( kind = dp ), intent(out) :: r_sq |
| 595 |
|
real( kind = dp ) :: d(3) |
| 596 |
|
real( kind = dp ) :: d_old(3) |
| 597 |
< |
d(1:3) = q_i(1:3) - q_j(1:3) |
| 597 |
> |
d(1:3) = q_j(1:3) - q_i(1:3) |
| 598 |
|
d_old = d |
| 599 |
|
! Wrap back into periodic box if necessary |
| 600 |
|
if ( SimUsesPBC() ) then |
| 601 |
< |
|
| 601 |
> |
|
| 602 |
|
d(1:3) = d(1:3) - box(1:3) * sign(1.0_dp,d(1:3)) * & |
| 603 |
|
int(abs(d(1:3)/box(1:3)) + 0.5_dp) |
| 604 |
< |
|
| 604 |
> |
|
| 605 |
|
endif |
| 606 |
|
r_sq = dot_product(d,d) |
| 607 |
|
|
| 663 |
|
rf = 0.0_dp |
| 664 |
|
tau_Temp = 0.0_dp |
| 665 |
|
virial_Temp = 0.0_dp |
| 648 |
– |
|
| 666 |
|
end subroutine zero_work_arrays |
| 667 |
|
|
| 668 |
|
function skipThisPair(atom1, atom2) result(skip_it) |
| 652 |
– |
|
| 669 |
|
integer, intent(in) :: atom1 |
| 670 |
|
integer, intent(in), optional :: atom2 |
| 671 |
|
logical :: skip_it |
| 672 |
|
integer :: unique_id_1, unique_id_2 |
| 673 |
+ |
integer :: me_i,me_j |
| 674 |
|
integer :: i |
| 675 |
|
|
| 676 |
|
skip_it = .false. |
| 688 |
|
!! in the normal loop, the atom numbers are unique |
| 689 |
|
unique_id_1 = atom1 |
| 690 |
|
#endif |
| 691 |
< |
|
| 691 |
> |
|
| 692 |
|
!! We were called with only one atom, so just check the global exclude |
| 693 |
|
!! list for this atom |
| 694 |
|
if (.not. present(atom2)) then |
| 706 |
|
#else |
| 707 |
|
unique_id_2 = atom2 |
| 708 |
|
#endif |
| 709 |
< |
|
| 709 |
> |
|
| 710 |
|
#ifdef IS_MPI |
| 711 |
|
!! this situation should only arise in MPI simulations |
| 712 |
|
if (unique_id_1 == unique_id_2) then |
| 716 |
|
|
| 717 |
|
!! this prevents us from doing the pair on multiple processors |
| 718 |
|
if (unique_id_1 < unique_id_2) then |
| 719 |
< |
if (mod(unique_id_1 + unique_id_2,2) == 0) skip_it = .true. |
| 720 |
< |
return |
| 719 |
> |
if (mod(unique_id_1 + unique_id_2,2) == 0) then |
| 720 |
> |
skip_it = .true. |
| 721 |
> |
return |
| 722 |
> |
endif |
| 723 |
|
else |
| 724 |
< |
if (mod(unique_id_1 + unique_id_2,2) == 1) skip_it = .true. |
| 725 |
< |
return |
| 724 |
> |
if (mod(unique_id_1 + unique_id_2,2) == 1) then |
| 725 |
> |
skip_it = .true. |
| 726 |
> |
return |
| 727 |
> |
endif |
| 728 |
|
endif |
| 729 |
|
#endif |
| 730 |
< |
|
| 730 |
> |
|
| 731 |
|
!! the rest of these situations can happen in all simulations: |
| 732 |
|
do i = 1, nExcludes_global |
| 733 |
|
if ((excludesGlobal(i) == unique_id_1) .or. & |
| 736 |
|
return |
| 737 |
|
endif |
| 738 |
|
enddo |
| 739 |
< |
|
| 739 |
> |
|
| 740 |
|
do i = 1, nExcludes_local |
| 741 |
|
if (excludesLocal(1,i) == unique_id_1) then |
| 742 |
|
if (excludesLocal(2,i) == unique_id_2) then |
