| 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 1.10 2003-04-05 02:56:27 gezelter Exp $, $Date: 2003-04-05 02:56:27 $, $Name: not supported by cvs2svn $, $Revision: 1.10 $ |
| 7 |
> |
!! @version $Id: do_Forces.F90,v 1.14 2003-04-10 16:22:00 mmeineke Exp $, $Date: 2003-04-10 16:22:00 $, $Name: not supported by cvs2svn $, $Revision: 1.14 $ |
| 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 |
< |
|
| 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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|
| 153 |
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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, & |
| 491 |
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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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|
| 594 |
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real ( kind = dp ), intent(out) :: r_sq |
| 595 |
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real( kind = dp ) :: d(3) |
| 596 |
|
real( kind = dp ) :: d_old(3) |
| 597 |
< |
d(1:3) = q_i(1:3) - q_j(1:3) |
| 597 |
> |
d(1:3) = q_j(1:3) - q_i(1:3) |
| 598 |
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d_old = d |
| 599 |
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! Wrap back into periodic box if necessary |
| 600 |
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if ( SimUsesPBC() ) then |
| 663 |
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rf = 0.0_dp |
| 664 |
|
tau_Temp = 0.0_dp |
| 665 |
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virial_Temp = 0.0_dp |
| 658 |
– |
|
| 666 |
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end subroutine zero_work_arrays |
| 667 |
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|
| 668 |
|
function skipThisPair(atom1, atom2) result(skip_it) |
