| 4 |
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| 5 |
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!! @author Charles F. Vardeman II |
| 6 |
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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 1.15 2003-04-11 15:16:59 gezelter Exp $, $Date: 2003-04-11 15:16:59 $, $Name: not supported by cvs2svn $, $Revision: 1.15 $ |
| 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 |
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if (FF_uses_GB .and. FF_uses_LJ) then |
| 142 |
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endif |
| 143 |
< |
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| 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 |
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do_forces_initialized = .true. |
| 154 |
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| 487 |
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endif |
| 488 |
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| 489 |
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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, & |
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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 |
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mpi_comm_world,mpi_err) |
| 494 |
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endif |
| 495 |
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| 525 |
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| 526 |
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r = sqrt(rijsq) |
| 527 |
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|
| 528 |
+ |
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| 529 |
+ |
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| 530 |
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#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 |
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| 535 |
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me_i = atid_row(i) |
| 536 |
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me_j = atid_col(j) |
| 556 |
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|
| 557 |
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if ( is_DP_i .and. is_DP_j ) then |
| 558 |
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|
| 559 |
< |
call do_dipole_pair(natoms,i, j, d, r, rijsq, pot, u_l, f, t, & |
| 559 |
> |
call do_dipole_pair(i, j, d, r, rijsq, pot, u_l, f, t, & |
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do_pot, do_stress) |
| 561 |
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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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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) |
| 602 |
< |
d(1:3) = q_i(1:3) - q_j(1:3) |
| 602 |
> |
d(1:3) = q_j(1:3) - q_i(1:3) |
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d_old = d |
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! Wrap back into periodic box if necessary |
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if ( SimUsesPBC() ) then |
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rf = 0.0_dp |
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tau_Temp = 0.0_dp |
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virial_Temp = 0.0_dp |
| 658 |
– |
|
| 671 |
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end subroutine zero_work_arrays |
| 672 |
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|
| 673 |
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function skipThisPair(atom1, atom2) result(skip_it) |
