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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 1.27 2003-08-07 00:47:33 chuckv Exp $, $Date: 2003-08-07 00:47:33 $, $Name: not supported by cvs2svn $, $Revision: 1.27 $ |
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!! @version $Id: do_Forces.F90,v 1.28 2003-08-08 21:22:37 chuckv Exp $, $Date: 2003-08-08 21:22:37 $, $Name: not supported by cvs2svn $, $Revision: 1.28 $ |
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module do_Forces |
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use force_globals |
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!! do_prepair_loop_if_needed |
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!! if_mpi_scatter_stuff_from_prepair |
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!! if_mpi_gather_stuff_from_prepair_to_main_loop |
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!--------------------PREFORCE LOOP----------->>>>>>>>>>>>>>>>>>>>>>>>>>> |
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#ifdef IS_MPI |
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neighborListSize = size(list) |
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nlist = 0 |
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do i = 1, natoms-1 |
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point(i) = nlist + 1 |
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if (rijsq < rlistsq) then |
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nlist = nlist + 1 |
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if (nlist > neighborListSize) then |
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point(natoms) = nlist + 1 |
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else !! (update) |
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! use the list to find the neighbors |
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do i = 1, natoms-1 |
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JBEG = POINT(i) |
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endif |
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#endif |
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!! Do rest of preforce calculations |
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call do_preforce(nlocal,pot) |
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!! do necessary preforce calculations |
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call do_preforce(nlocal,pot) |
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! we have already updated the neighbor list set it to false... |
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update_nlist = .false. |
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else |
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!! See if we need to update neighbor lists for non pre-pair |
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call checkNeighborList(nlocal, q, listSkin, update_nlist) |
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me_j = atid(j) |
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#endif |
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if (FF_uses_EAM .and. SimUsesEAM()) then |
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call getElementProperty(atypes, me_i, "is_EAM", is_EAM_i) |
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call getElementProperty(atypes, me_j, "is_EAM", is_EAM_j) |
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if ( is_EAM_i .and. is_EAM_j ) & |
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call calc_EAM_prepair_rho(i, j, d, r, rijsq ) |
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endif |
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end subroutine do_prepair |
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end subroutine do_prepair |
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subroutine do_preforce(nlocal,pot) |
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integer :: nlocal |
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real( kind = dp ) :: pot |
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#endif |
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if (FF_uses_EAM .and. SimUsesEAM()) then |
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call clean_EAM() |
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endif |
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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 |
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doesit = FF_uses_RF |
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end function FF_RequiresPostpairCalc |
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!! This cleans componets of force arrays belonging only to fortran |
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end module do_Forces |
