| 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 1.7 2003-04-01 16:50:14 chuckv Exp $, $Date: 2003-04-01 16:50:14 $, $Name: not supported by cvs2svn $, $Revision: 1.7 $ |
| 7 |
> |
!! @version $Id: do_Forces.F90,v 1.17 2003-07-02 21:26:55 mmeineke Exp $, $Date: 2003-07-02 21:26:55 $, $Name: not supported by cvs2svn $, $Revision: 1.17 $ |
| 8 |
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| 9 |
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module do_Forces |
| 10 |
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use force_globals |
| 140 |
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|
| 141 |
|
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 |
| 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 |
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|
| 259 |
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neighborListSize = size(list) |
| 260 |
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nlist = 0 |
| 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 |
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|
| 487 |
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endif |
| 488 |
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|
| 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 |
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|
| 507 |
|
subroutine do_pair(i, j, rijsq, d, do_pot, do_stress, u_l, A, f, t, pot) |
| 508 |
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|
| 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 |
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|
| 515 |
|
logical, intent(inout) :: do_pot, do_stress |
| 516 |
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integer, intent(in) :: i, j |
| 525 |
|
|
| 526 |
|
r = sqrt(rijsq) |
| 527 |
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|
| 528 |
+ |
|
| 529 |
+ |
|
| 530 |
|
#ifdef IS_MPI |
| 531 |
+ |
if (tagRow(i) .eq. tagColumn(j)) then |
| 532 |
+ |
write(0,*) 'do_pair is doing', i , j, tagRow(i), tagColumn(j) |
| 533 |
+ |
endif |
| 534 |
|
|
| 535 |
|
me_i = atid_row(i) |
| 536 |
|
me_j = atid_col(j) |
| 597 |
|
real (kind = dp), dimension(3) :: q_i |
| 598 |
|
real (kind = dp), dimension(3) :: q_j |
| 599 |
|
real ( kind = dp ), intent(out) :: r_sq |
| 600 |
< |
real( kind = dp ) :: d(3) |
| 601 |
< |
real( kind = dp ) :: d_old(3) |
| 602 |
< |
d(1:3) = q_i(1:3) - q_j(1:3) |
| 603 |
< |
d_old = d |
| 600 |
> |
real( kind = dp ) :: d(3), scaled(3) |
| 601 |
> |
integer i |
| 602 |
> |
|
| 603 |
> |
d(1:3) = q_j(1:3) - q_i(1:3) |
| 604 |
> |
|
| 605 |
|
! Wrap back into periodic box if necessary |
| 606 |
|
if ( SimUsesPBC() ) then |
| 607 |
|
|
| 608 |
< |
d(1:3) = d(1:3) - box(1:3) * sign(1.0_dp,d(1:3)) * & |
| 609 |
< |
int(abs(d(1:3)/box(1:3)) + 0.5_dp) |
| 608 |
> |
if( .not.boxIsOrthorhombic ) then |
| 609 |
> |
! calc the scaled coordinates. |
| 610 |
> |
|
| 611 |
> |
scaled = matmul(HmatInv, d) |
| 612 |
> |
|
| 613 |
> |
! 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 |
> |
|
| 623 |
> |
else |
| 624 |
> |
! calc the scaled coordinates. |
| 625 |
> |
|
| 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 |
|
|
| 640 |
|
endif |
| 641 |
+ |
|
| 642 |
|
r_sq = dot_product(d,d) |
| 643 |
< |
|
| 643 |
> |
|
| 644 |
|
end subroutine get_interatomic_vector |
| 645 |
< |
|
| 645 |
> |
|
| 646 |
|
subroutine check_initialization(error) |
| 647 |
|
integer, intent(out) :: error |
| 648 |
|
|
| 699 |
|
rf = 0.0_dp |
| 700 |
|
tau_Temp = 0.0_dp |
| 701 |
|
virial_Temp = 0.0_dp |
| 658 |
– |
|
| 702 |
|
end subroutine zero_work_arrays |
| 703 |
|
|
| 704 |
|
function skipThisPair(atom1, atom2) result(skip_it) |
