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!! @author Charles F. Vardeman II |
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!! @author Matthew Meineke |
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< |
!! @version $Id: do_Forces.F90,v 1.5 2003-03-31 21:50:59 chuckv Exp $, $Date: 2003-03-31 21:50:59 $, $Name: not supported by cvs2svn $, $Revision: 1.5 $ |
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> |
!! @version $Id: do_Forces.F90,v 1.13 2003-04-08 22:38:43 chuckv Exp $, $Date: 2003-04-08 22:38:43 $, $Name: not supported by cvs2svn $, $Revision: 1.13 $ |
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module do_Forces |
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use force_globals |
| 140 |
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|
| 141 |
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if (FF_uses_GB .and. FF_uses_LJ) then |
| 142 |
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endif |
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+ |
if (.not. do_forces_initialized) then |
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+ |
!! Create neighbor lists |
| 145 |
+ |
call expandNeighborList(getNlocal(), my_status) |
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+ |
if (my_Status /= 0) then |
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+ |
write(default_error,*) "SimSetup: ExpandNeighborList returned error." |
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+ |
thisStat = -1 |
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+ |
return |
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+ |
endif |
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+ |
endif |
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|
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– |
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do_forces_initialized = .true. |
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end subroutine init_FF |
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logical ( kind = 2) :: do_pot_c, do_stress_c |
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logical :: do_pot |
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logical :: do_stress |
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< |
#ifdef IS_MPI |
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> |
#ifdef IS_MPI |
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real( kind = DP ) :: pot_local |
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integer :: nrow |
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integer :: ncol |
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!! initialize local variables |
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|
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#ifdef IS_MPI |
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+ |
pot_local = 0.0_dp |
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nlocal = getNlocal() |
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nrow = getNrow(plan_row) |
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ncol = getNcol(plan_col) |
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nlocal = getNlocal() |
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natoms = nlocal |
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#endif |
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< |
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> |
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call getRcut(rcut,rc2=rcutsq) |
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call getRlist(rlist,rlistsq) |
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do_pot = do_pot_c |
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do_stress = do_stress_c |
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+ |
|
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! Gather all information needed by all force loops: |
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!! save current configuration, construct neighbor list, |
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!! and calculate forces |
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< |
call saveNeighborList(q) |
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> |
call saveNeighborList(nlocal, q) |
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neighborListSize = size(list) |
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nlist = 0 |
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if (rijsq < rcutsq) then |
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call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
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< |
u_l, A, f, t,pot) |
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> |
u_l, A, f, t, pot_local) |
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endif |
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endif |
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enddo inner |
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call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) |
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call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
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< |
u_l, A, f, t,pot) |
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> |
u_l, A, f, t, pot_local) |
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|
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enddo |
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endif |
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|
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! save current configuration, contruct neighbor list, |
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! and calculate forces |
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< |
call saveNeighborList(q) |
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> |
call saveNeighborList(natoms, q) |
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|
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neighborListSize = size(list) |
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|
| 356 |
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|
| 357 |
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if (rijsq < rcutsq) then |
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call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
| 359 |
< |
u_l, A, f, t,pot) |
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> |
u_l, A, f, t, pot) |
| 360 |
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endif |
| 361 |
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endif |
| 362 |
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enddo inner |
| 378 |
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|
| 379 |
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call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
| 380 |
|
call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
| 381 |
< |
u_l, A, f, t,pot) |
| 381 |
> |
u_l, A, f, t, pot) |
| 382 |
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|
| 383 |
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enddo |
| 384 |
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endif |
| 421 |
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if (do_pot) then |
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! scatter/gather pot_row into the members of my column |
| 423 |
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call scatter(pot_Row, pot_Temp, plan_row) |
| 424 |
< |
|
| 424 |
> |
|
| 425 |
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! scatter/gather pot_local into all other procs |
| 426 |
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! add resultant to get total pot |
| 427 |
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do i = 1, nlocal |
| 428 |
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pot_local = pot_local + pot_Temp(i) |
| 429 |
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enddo |
| 430 |
+ |
|
| 431 |
+ |
pot_Temp = 0.0_DP |
| 432 |
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|
| 421 |
– |
pot_Temp = 0.0_DP |
| 422 |
– |
|
| 433 |
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call scatter(pot_Col, pot_Temp, plan_col) |
| 434 |
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do i = 1, nlocal |
| 435 |
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pot_local = pot_local + pot_Temp(i) |
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enddo |
| 437 |
< |
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| 437 |
> |
|
| 438 |
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endif |
| 439 |
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#endif |
| 440 |
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|
| 482 |
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#ifdef IS_MPI |
| 483 |
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|
| 484 |
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if (do_pot) then |
| 485 |
< |
write(*,*) "Fortran is on pot:, pot, pot_local ", pot,pot_local |
| 476 |
< |
pot = pot_local |
| 485 |
> |
pot = pot + pot_local |
| 486 |
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!! we assume the c code will do the allreduce to get the total potential |
| 487 |
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!! we could do it right here if we needed to... |
| 488 |
|
endif |
| 489 |
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|
| 490 |
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if (do_stress) then |
| 491 |
< |
call mpi_allreduce(tau, tau_Temp,9,mpi_double_precision,mpi_sum, & |
| 491 |
> |
call mpi_allreduce(tau_Temp, tau,9,mpi_double_precision,mpi_sum, & |
| 492 |
|
mpi_comm_world,mpi_err) |
| 493 |
< |
call mpi_allreduce(virial, virial_Temp,1,mpi_double_precision,mpi_sum, & |
| 493 |
> |
call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, & |
| 494 |
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mpi_comm_world,mpi_err) |
| 495 |
|
endif |
| 496 |
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|
| 505 |
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|
| 506 |
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end subroutine do_force_loop |
| 507 |
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|
| 508 |
< |
subroutine do_pair(i, j, rijsq, d, do_pot, do_stress, u_l, A, f, t,pot) |
| 508 |
> |
subroutine do_pair(i, j, rijsq, d, do_pot, do_stress, u_l, A, f, t, pot) |
| 509 |
|
|
| 510 |
|
real( kind = dp ) :: pot |
| 511 |
< |
real( kind = dp ), dimension(:,:) :: u_l |
| 512 |
< |
real (kind=dp), dimension(:,:) :: A |
| 513 |
< |
real (kind=dp), dimension(:,:) :: f |
| 514 |
< |
real (kind=dp), dimension(:,:) :: t |
| 511 |
> |
real( kind = dp ), dimension(3,getNlocal()) :: u_l |
| 512 |
> |
real (kind=dp), dimension(9,getNlocal()) :: A |
| 513 |
> |
real (kind=dp), dimension(3,getNlocal()) :: f |
| 514 |
> |
real (kind=dp), dimension(3,getNlocal()) :: t |
| 515 |
|
|
| 516 |
|
logical, intent(inout) :: do_pot, do_stress |
| 517 |
|
integer, intent(in) :: i, j |
| 595 |
|
real ( kind = dp ), intent(out) :: r_sq |
| 596 |
|
real( kind = dp ) :: d(3) |
| 597 |
|
real( kind = dp ) :: d_old(3) |
| 598 |
< |
d(1:3) = q_i(1:3) - q_j(1:3) |
| 598 |
> |
d(1:3) = q_j(1:3) - q_i(1:3) |
| 599 |
|
d_old = d |
| 600 |
|
! Wrap back into periodic box if necessary |
| 601 |
|
if ( SimUsesPBC() ) then |
| 664 |
|
rf = 0.0_dp |
| 665 |
|
tau_Temp = 0.0_dp |
| 666 |
|
virial_Temp = 0.0_dp |
| 658 |
– |
|
| 667 |
|
end subroutine zero_work_arrays |
| 668 |
|
|
| 669 |
|
function skipThisPair(atom1, atom2) result(skip_it) |
| 707 |
|
#else |
| 708 |
|
unique_id_2 = atom2 |
| 709 |
|
#endif |
| 710 |
< |
|
| 710 |
> |
|
| 711 |
|
#ifdef IS_MPI |
| 712 |
|
!! this situation should only arise in MPI simulations |
| 713 |
|
if (unique_id_1 == unique_id_2) then |
| 717 |
|
|
| 718 |
|
!! this prevents us from doing the pair on multiple processors |
| 719 |
|
if (unique_id_1 < unique_id_2) then |
| 720 |
< |
if (mod(unique_id_1 + unique_id_2,2) == 0) skip_it = .true. |
| 721 |
< |
return |
| 720 |
> |
if (mod(unique_id_1 + unique_id_2,2) == 0) then |
| 721 |
> |
skip_it = .true. |
| 722 |
> |
return |
| 723 |
> |
endif |
| 724 |
|
else |
| 725 |
< |
if (mod(unique_id_1 + unique_id_2,2) == 1) skip_it = .true. |
| 726 |
< |
return |
| 725 |
> |
if (mod(unique_id_1 + unique_id_2,2) == 1) then |
| 726 |
> |
skip_it = .true. |
| 727 |
> |
return |
| 728 |
> |
endif |
| 729 |
|
endif |
| 730 |
|
#endif |
| 731 |
< |
|
| 731 |
> |
|
| 732 |
|
!! the rest of these situations can happen in all simulations: |
| 733 |
|
do i = 1, nExcludes_global |
| 734 |
|
if ((excludesGlobal(i) == unique_id_1) .or. & |
| 737 |
|
return |
| 738 |
|
endif |
| 739 |
|
enddo |
| 740 |
< |
|
| 740 |
> |
|
| 741 |
|
do i = 1, nExcludes_local |
| 742 |
|
if (excludesLocal(1,i) == unique_id_1) then |
| 743 |
|
if (excludesLocal(2,i) == unique_id_2) then |
