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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 1.22 2003-07-17 19:25:51 chuckv Exp $, $Date: 2003-07-17 19:25:51 $, $Name: not supported by cvs2svn $, $Revision: 1.22 $ |
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!! @version $Id: do_Forces.F90,v 1.25 2003-07-24 19:57:35 chuckv Exp $, $Date: 2003-07-24 19:57:35 $, $Name: not supported by cvs2svn $, $Revision: 1.25 $ |
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module do_Forces |
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use force_globals |
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use reaction_field |
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use gb_pair |
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use vector_class |
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use eam |
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#ifdef IS_MPI |
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use mpiSimulation |
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#endif |
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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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|
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!--------------------PREFORCE LOOP----------->>>>>>>>>>>>>>>>>>>>>>>>>>> |
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#ifdef IS_MPI |
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|
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if (update_nlist) then |
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|
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!! save current configuration, construct neighbor list, |
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!! and calculate forces |
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call saveNeighborList(nlocal, q) |
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|
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neighborListSize = size(list) |
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nlist = 0 |
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|
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do i = 1, nrow |
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point(i) = nlist + 1 |
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|
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prepair_inner: do j = 1, ncol |
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|
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if (skipThisPair(i,j)) cycle prepair_inner |
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|
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call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) |
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|
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if (rijsq < rlistsq) then |
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|
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nlist = nlist + 1 |
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|
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if (nlist > neighborListSize) then |
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call expandNeighborList(nlocal, listerror) |
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if (listerror /= 0) then |
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error = -1 |
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write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
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return |
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end if |
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neighborListSize = size(list) |
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endif |
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|
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list(nlist) = j |
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call do_prepair(i, j, rijsq, d, do_pot, do_stress, u_l, A, f, t, pot_local) |
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endif |
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enddo prepair_inner |
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enddo |
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|
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point(nrow + 1) = nlist + 1 |
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|
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else !! (of update_check) |
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|
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! use the list to find the neighbors |
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do i = 1, nrow |
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JBEG = POINT(i) |
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JEND = POINT(i+1) - 1 |
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! check thiat molecule i has neighbors |
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if (jbeg .le. jend) then |
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|
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do jnab = jbeg, jend |
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j = list(jnab) |
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|
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call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) |
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call do_prepair(i, j, rijsq, d, do_pot, do_stress, & |
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u_l, A, f, t, pot_local) |
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|
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enddo |
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endif |
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enddo |
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endif |
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|
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#else |
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|
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if (update_nlist) then |
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|
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! save current configuration, contruct neighbor list, |
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! and calculate forces |
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call saveNeighborList(natoms, q) |
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|
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neighborListSize = size(list) |
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|
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nlist = 0 |
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|
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do i = 1, natoms-1 |
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point(i) = nlist + 1 |
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|
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prepair_inner: do j = i+1, natoms |
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|
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if (skipThisPair(i,j)) cycle prepair_inner |
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|
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call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
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|
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|
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if (rijsq < rlistsq) then |
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|
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nlist = nlist + 1 |
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|
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if (nlist > neighborListSize) then |
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call expandNeighborList(natoms, listerror) |
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if (listerror /= 0) then |
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error = -1 |
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write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
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return |
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end if |
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neighborListSize = size(list) |
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endif |
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|
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list(nlist) = j |
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|
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call do_prepair(i, j, rijsq, d, do_pot, do_stress, & |
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u_l, A, f, t, pot) |
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|
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endif |
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enddo prepair_inner |
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enddo |
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|
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point(natoms) = nlist + 1 |
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|
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else !! (update) |
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|
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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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JEND = POINT(i+1) - 1 |
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! check thiat molecule i has neighbors |
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if (jbeg .le. jend) then |
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|
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do jnab = jbeg, jend |
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j = list(jnab) |
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|
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call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
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call do_prepair(i, j, rijsq, d, do_pot, do_stress, & |
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u_l, A, f, t, pot) |
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|
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enddo |
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endif |
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enddo |
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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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else |
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!! See if we need to update neighbor lists |
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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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endif |
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|
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!---------------------------------MAIN Pair LOOP->>>>>>>>>>>>>>>>>>>>>>>>>>>> |
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#ifdef IS_MPI |
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if (update_nlist) then |
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logical :: is_LJ_i, is_LJ_j |
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logical :: is_DP_i, is_DP_j |
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logical :: is_GB_i, is_GB_j |
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logical :: is_EAM_i,is_EAM_j |
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logical :: is_Sticky_i, is_Sticky_j |
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integer :: me_i, me_j |
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endif |
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|
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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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|
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if ( is_EAM_i .and. is_EAM_j ) & |
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call do_eam_pair(i, j, d, r, rijsq, pot, f, do_pot, do_stress) |
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endif |
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|
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|
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|
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end subroutine do_pair |
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subroutine do_preforce(i, j, rijsq, d, do_pot, do_stress, u_l, A, f, t, pot) |
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subroutine do_prepair(i, j, rijsq, d, do_pot, do_stress, u_l, A, f, t, pot) |
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real( kind = dp ) :: pot |
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real( kind = dp ), dimension(3,getNlocal()) :: u_l |
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real (kind=dp), dimension(9,getNlocal()) :: A |
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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(i, j, d, r, rijsq ) |
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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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|
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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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|
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if (FF_uses_EAM .and. SimUsesEAM()) then |
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call calc_EAM_preforce_Frho(nlocal,pot) |
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endif |
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|
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|
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end subroutine do_preforce |
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