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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 1.11 2003-04-07 20:50:46 chuckv Exp $, $Date: 2003-04-07 20:50:46 $, $Name: not supported by cvs2svn $, $Revision: 1.11 $ |
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> |
!! @version $Id: do_Forces.F90,v 1.18 2003-07-14 21:28:54 mmeineke Exp $, $Date: 2003-07-14 21:28:54 $, $Name: not supported by cvs2svn $, $Revision: 1.18 $ |
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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 |
| 143 |
< |
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> |
if (.not. do_forces_initialized) then |
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> |
!! Create neighbor lists |
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> |
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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do_forces_initialized = .true. |
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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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endif |
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if (do_stress) then |
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< |
call mpi_allreduce(tau_Temp, tau,9,mpi_double_precision,mpi_sum, & |
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> |
call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, & |
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mpi_comm_world,mpi_err) |
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call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, & |
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mpi_comm_world,mpi_err) |
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#endif |
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+ |
write(*,*) 'T(1) = ' |
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+ |
write(*,'(3es12.3)') t(1,1), t(1,2), t(1,3) |
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+ |
write(*,*) |
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+ |
|
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+ |
write(*,*) 'T(2) = ' |
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+ |
write(*,'(3es12.3)') t(2,1), t(2,2), t(2,3) |
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+ |
write(*,*) |
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+ |
|
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end subroutine do_force_loop |
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subroutine do_pair(i, j, rijsq, d, do_pot, do_stress, u_l, A, f, t, pot) |
| 533 |
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r = sqrt(rijsq) |
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+ |
write(*,*) 'ul(1) = ' |
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+ |
write(*,'(3es12.3)') u_l(1,1), u_l(1,2), u_l(1,3) |
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+ |
write(*,*) |
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+ |
|
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+ |
write(*,*) 'ul(2) = ' |
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+ |
write(*,'(3es12.3)') u_l(2,1), u_l(2,2), u_l(2,3) |
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+ |
write(*,*) |
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+ |
|
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+ |
|
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+ |
write(*,*) 'A(1) = ' |
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+ |
write(*,'(3es12.3)') A(1,1), A(2,1), A(3,1) |
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+ |
write(*,'(3es12.3)') A(4,1), A(5,1), A(6,1) |
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+ |
write(*,'(3es12.3)') A(7,1), A(8,1), A(9,1) |
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+ |
write(*,*) |
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+ |
write(*,*) 'A(2) = ' |
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+ |
write(*,'(3es12.3)') A(1,2), A(2,2), A(3,2) |
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+ |
write(*,'(3es12.3)') A(4,2), A(5,2), A(6,2) |
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+ |
write(*,'(3es12.3)') A(7,2), A(8,2), A(9,2) |
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+ |
write(*,*) |
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+ |
|
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+ |
|
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#ifdef IS_MPI |
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+ |
if (tagRow(i) .eq. tagColumn(j)) then |
| 559 |
+ |
write(0,*) 'do_pair is doing', i , j, tagRow(i), tagColumn(j) |
| 560 |
+ |
endif |
| 561 |
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|
| 562 |
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me_i = atid_row(i) |
| 563 |
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me_j = atid_col(j) |
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endif |
| 617 |
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endif |
| 618 |
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| 619 |
+ |
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| 620 |
+ |
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| 621 |
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end subroutine do_pair |
| 622 |
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| 623 |
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real (kind = dp), dimension(3) :: q_i |
| 627 |
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real (kind = dp), dimension(3) :: q_j |
| 628 |
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real ( kind = dp ), intent(out) :: r_sq |
| 629 |
< |
real( kind = dp ) :: d(3) |
| 630 |
< |
real( kind = dp ) :: d_old(3) |
| 631 |
< |
d(1:3) = q_i(1:3) - q_j(1:3) |
| 632 |
< |
d_old = d |
| 629 |
> |
real( kind = dp ) :: d(3), scaled(3) |
| 630 |
> |
integer i |
| 631 |
> |
|
| 632 |
> |
d(1:3) = q_j(1:3) - q_i(1:3) |
| 633 |
> |
|
| 634 |
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! Wrap back into periodic box if necessary |
| 635 |
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if ( SimUsesPBC() ) then |
| 636 |
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|
| 637 |
< |
d(1:3) = d(1:3) - box(1:3) * sign(1.0_dp,d(1:3)) * & |
| 638 |
< |
int(abs(d(1:3)/box(1:3)) + 0.5_dp) |
| 637 |
> |
if( .not.boxIsOrthorhombic ) then |
| 638 |
> |
! calc the scaled coordinates. |
| 639 |
> |
|
| 640 |
> |
scaled = matmul(HmatInv, d) |
| 641 |
> |
|
| 642 |
> |
! wrap the scaled coordinates |
| 643 |
> |
|
| 644 |
> |
scaled = scaled - anint(scaled) |
| 645 |
> |
|
| 646 |
> |
|
| 647 |
> |
! calc the wrapped real coordinates from the wrapped scaled |
| 648 |
> |
! coordinates |
| 649 |
> |
|
| 650 |
> |
d = matmul(Hmat,scaled) |
| 651 |
> |
|
| 652 |
> |
else |
| 653 |
> |
! calc the scaled coordinates. |
| 654 |
> |
|
| 655 |
> |
do i = 1, 3 |
| 656 |
> |
scaled(i) = d(i) * HmatInv(i,i) |
| 657 |
> |
|
| 658 |
> |
! wrap the scaled coordinates |
| 659 |
> |
|
| 660 |
> |
scaled(i) = scaled(i) - anint(scaled(i)) |
| 661 |
> |
|
| 662 |
> |
! calc the wrapped real coordinates from the wrapped scaled |
| 663 |
> |
! coordinates |
| 664 |
> |
|
| 665 |
> |
d(i) = scaled(i)*Hmat(i,i) |
| 666 |
> |
enddo |
| 667 |
> |
endif |
| 668 |
|
|
| 669 |
|
endif |
| 670 |
+ |
|
| 671 |
|
r_sq = dot_product(d,d) |
| 672 |
< |
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| 672 |
> |
|
| 673 |
|
end subroutine get_interatomic_vector |
| 674 |
< |
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| 674 |
> |
|
| 675 |
|
subroutine check_initialization(error) |
| 676 |
|
integer, intent(out) :: error |
| 677 |
|
|
