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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 1.9 2003-04-04 22:22:30 chuckv Exp $, $Date: 2003-04-04 22:22:30 $, $Name: not supported by cvs2svn $, $Revision: 1.9 $ |
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!! @version $Id: do_Forces.F90,v 1.19 2003-07-14 23:06:09 gezelter Exp $, $Date: 2003-07-14 23:06:09 $, $Name: not supported by cvs2svn $, $Revision: 1.19 $ |
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module do_Forces |
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use force_globals |
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if (FF_uses_GB .and. FF_uses_LJ) then |
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endif |
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< |
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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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endif |
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if (do_stress) then |
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< |
call mpi_allreduce(tau, tau_Temp,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, virial_Temp,1,mpi_double_precision,mpi_sum, & |
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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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r = sqrt(rijsq) |
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#ifdef IS_MPI |
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+ |
if (tagRow(i) .eq. tagColumn(j)) then |
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+ |
write(0,*) 'do_pair is doing', i , j, tagRow(i), tagColumn(j) |
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+ |
endif |
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me_i = atid_row(i) |
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me_j = atid_col(j) |
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if ( is_DP_i .and. is_DP_j ) then |
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< |
call do_dipole_pair(natoms,i, j, d, r, rijsq, pot, u_l, f, t, & |
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> |
call do_dipole_pair(i, j, d, r, rijsq, pot, u_l, f, t, & |
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do_pot, do_stress) |
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if (FF_uses_RF .and. SimUsesRF()) then |
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call accumulate_rf(i, j, r, u_l) |
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endif |
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endif |
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+ |
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+ |
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end subroutine do_pair |
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real (kind = dp), dimension(3) :: q_i |
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real (kind = dp), dimension(3) :: q_j |
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real ( kind = dp ), intent(out) :: r_sq |
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< |
real( kind = dp ) :: d(3) |
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< |
real( kind = dp ) :: d_old(3) |
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< |
d(1:3) = q_i(1:3) - q_j(1:3) |
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d_old = d |
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> |
real( kind = dp ) :: d(3), scaled(3) |
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> |
integer i |
| 602 |
> |
|
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> |
d(1:3) = q_j(1:3) - q_i(1:3) |
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> |
|
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! Wrap back into periodic box if necessary |
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if ( SimUsesPBC() ) then |
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|
| 608 |
< |
d(1:3) = d(1:3) - box(1:3) * sign(1.0_dp,d(1:3)) * & |
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< |
int(abs(d(1:3)/box(1:3)) + 0.5_dp) |
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> |
if( .not.boxIsOrthorhombic ) then |
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> |
! calc the scaled coordinates. |
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> |
|
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> |
scaled = matmul(HmatInv, d) |
| 612 |
> |
|
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> |
! wrap the scaled coordinates |
| 614 |
> |
|
| 615 |
> |
scaled = scaled - anint(scaled) |
| 616 |
> |
|
| 617 |
> |
|
| 618 |
> |
! calc the wrapped real coordinates from the wrapped scaled |
| 619 |
> |
! coordinates |
| 620 |
> |
|
| 621 |
> |
d = matmul(Hmat,scaled) |
| 622 |
> |
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else |
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> |
! calc the scaled coordinates. |
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> |
|
| 626 |
> |
do i = 1, 3 |
| 627 |
> |
scaled(i) = d(i) * HmatInv(i,i) |
| 628 |
> |
|
| 629 |
> |
! wrap the scaled coordinates |
| 630 |
> |
|
| 631 |
> |
scaled(i) = scaled(i) - anint(scaled(i)) |
| 632 |
> |
|
| 633 |
> |
! calc the wrapped real coordinates from the wrapped scaled |
| 634 |
> |
! coordinates |
| 635 |
> |
|
| 636 |
> |
d(i) = scaled(i)*Hmat(i,i) |
| 637 |
> |
enddo |
| 638 |
> |
endif |
| 639 |
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| 640 |
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endif |
| 641 |
+ |
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| 642 |
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r_sq = dot_product(d,d) |
| 643 |
< |
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| 643 |
> |
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| 644 |
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end subroutine get_interatomic_vector |
| 645 |
< |
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| 645 |
> |
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| 646 |
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subroutine check_initialization(error) |
| 647 |
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integer, intent(out) :: error |
| 648 |
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| 699 |
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rf = 0.0_dp |
| 700 |
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tau_Temp = 0.0_dp |
| 701 |
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virial_Temp = 0.0_dp |
| 658 |
– |
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| 702 |
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end subroutine zero_work_arrays |
| 703 |
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| 704 |
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function skipThisPair(atom1, atom2) result(skip_it) |
