[ViewVC] Diff of: group/trunk/OOPSE/libmdtools/do

Comparing trunk/OOPSE/libmdtools/do_Forces.F90 (file contents):
Revision 626 by mmeineke, Wed Jul 16 21:30:56 2003 UTC vs.
Revision 650 by chuckv, Thu Jul 24 19:57:35 2003 UTC

+!! @author Charles F. Vardeman II
+!! @author Matthew Meineke
-<
+!! @version $Id: do_Forces.F90,v 1.21 2003-07-16 21:30:55 mmeineke Exp $, $Date: 2003-07-16 21:30:55 $, $Name: not supported by cvs2svn $, $Revision: 1.21 $
->
+!! @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 $
+module do_Forces
+  use force_globals
+  use reaction_field
+  use gb_pair
+  use vector_class
-+
+  use eam
+#ifdef IS_MPI
+  use mpiSimulation
+#endif
+       !! do_prepair_loop_if_needed
+       !! if_mpi_scatter_stuff_from_prepair
+       !! if_mpi_gather_stuff_from_prepair_to_main_loop
-+
-+
+!--------------------PREFORCE LOOP----------->>>>>>>>>>>>>>>>>>>>>>>>>>>
-+
+#ifdef IS_MPI
-+
-+
+    if (update_nlist) then
-+
-+
+       !! save current configuration, construct neighbor list,
-+
+       !! and calculate forces
-+
+       call saveNeighborList(nlocal, q)
-+
-+
+       neighborListSize = size(list)
-+
+       nlist = 0
-+
-+
+       do i = 1, nrow
-+
+          point(i) = nlist + 1
-+
-+
+          prepair_inner: do j = 1, ncol
-+
-+
+             if (skipThisPair(i,j)) cycle prepair_inner
-+
-+
+             call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq)
-+
-+
+             if (rijsq < rlistsq) then
-+
-+
+                nlist = nlist + 1
-+
-+
+                if (nlist > neighborListSize) then
-+
+                   call expandNeighborList(nlocal, listerror)
-+
+                   if (listerror /= 0) then
-+
+                      error = -1
-+
+                      write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded."
-+
+                      return
-+
+                   end if
-+
+                   neighborListSize = size(list)
-+
+                endif
-+
-+
+                list(nlist) = j
-+
+                call do_prepair(i, j, rijsq, d, do_pot, do_stress, u_l, A, f, t, pot_local)
-+
+             endif
-+
+          enddo prepair_inner
-+
+       enddo
-+
-+
+       point(nrow + 1) = nlist + 1
-+
-+
+    else  !! (of update_check)
-+
-+
+       ! use the list to find the neighbors
-+
+       do i = 1, nrow
-+
+          JBEG = POINT(i)
-+
+          JEND = POINT(i+1) - 1
-+
+          ! check thiat molecule i has neighbors
-+
+          if (jbeg .le. jend) then
-+
-+
+             do jnab = jbeg, jend
-+
+                j = list(jnab)
-+
-+
+                call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq)
-+
+                call do_prepair(i, j, rijsq, d, do_pot, do_stress, &
-+
+                     u_l, A, f, t, pot_local)
-+
-+
+             enddo
-+
+          endif
-+
+       enddo
-+
+    endif
-+
-+
+#else
-+
-+
+    if (update_nlist) then
-+
-+
+       ! save current configuration, contruct neighbor list,
-+
+       ! and calculate forces
-+
+       call saveNeighborList(natoms, q)
-+
-+
+       neighborListSize = size(list)
-+
-+
+       nlist = 0
-+
-+
+       do i = 1, natoms-1
-+
+          point(i) = nlist + 1
-+
-+
+          prepair_inner: do j = i+1, natoms
-+
-+
+             if (skipThisPair(i,j))  cycle prepair_inner
-+
-+
+             call get_interatomic_vector(q(:,i), q(:,j), d, rijsq)
-+
-+
-+
+             if (rijsq < rlistsq) then
-+
-+
+                nlist = nlist + 1
-+
-+
+                if (nlist > neighborListSize) then
-+
+                   call expandNeighborList(natoms, listerror)
-+
+                   if (listerror /= 0) then
-+
+                      error = -1
-+
+                      write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded."
-+
+                      return
-+
+                   end if
-+
+                   neighborListSize = size(list)
-+
+                endif
-+
-+
+                list(nlist) = j
-+
-+
+                call do_prepair(i, j, rijsq, d, do_pot, do_stress, &
-+
+                        u_l, A, f, t, pot)
-+
-+
+             endif
-+
+          enddo prepair_inner
-+
+       enddo
-+
-+
+       point(natoms) = nlist + 1
-+
-+
+    else !! (update)
-+
-+
+       ! use the list to find the neighbors
-+
+       do i = 1, natoms-1
-+
+          JBEG = POINT(i)
-+
+          JEND = POINT(i+1) - 1
-+
+          ! check thiat molecule i has neighbors
-+
+          if (jbeg .le. jend) then
-+
-+
+             do jnab = jbeg, jend
-+
+                j = list(jnab)
-+
-+
+                call get_interatomic_vector(q(:,i), q(:,j), d, rijsq)
-+
+                call do_prepair(i, j, rijsq, d, do_pot, do_stress, &
-+
+                     u_l, A, f, t, pot)
-+
-+
+             enddo
-+
+          endif
-+
+       enddo
-+
+    endif
-+
+#endif
-+
+    !! Do rest of preforce calculations
-+
+   call do_preforce(nlocal,pot)
+    else
-<
+       !! See if we need to update neighbor lists
->
+       !! See if we need to update neighbor lists for non pre-pair
+       call checkNeighborList(nlocal, q, listSkin, update_nlist)
+    endif
-<
->
->
->
->
->
->
+!---------------------------------MAIN Pair LOOP->>>>>>>>>>>>>>>>>>>>>>>>>>>>
->
->
->
->
->
+#ifdef IS_MPI
+    if (update_nlist) then
+    logical :: is_LJ_i, is_LJ_j
+    logical :: is_DP_i, is_DP_j
+    logical :: is_GB_i, is_GB_j
-+
+    logical :: is_EAM_i,is_EAM_j
+    logical :: is_Sticky_i, is_Sticky_j
+    integer :: me_i, me_j
+    endif
-+
-+
+   if (FF_uses_EAM .and. SimUsesEAM()) then
-+
+      call getElementProperty(atypes, me_i, "is_EAM", is_EAM_i)
-+
+      call getElementProperty(atypes, me_j, "is_EAM", is_EAM_j)
-+
-+
+      if ( is_EAM_i .and. is_EAM_j ) &
-+
+           call do_eam_pair(i, j, d, r, rijsq, pot, f, do_pot, do_stress)
-+
+   endif
-+
-+
-+
+  end subroutine do_pair
-+
-+
+  subroutine do_prepair(i, j, rijsq, d, do_pot, do_stress, u_l, A, f, t, pot)
-+
+   real( kind = dp ) :: pot
-+
+   real( kind = dp ), dimension(3,getNlocal()) :: u_l
-+
+   real (kind=dp), dimension(9,getNlocal()) :: A
-+
+   real (kind=dp), dimension(3,getNlocal()) :: f
-+
+   real (kind=dp), dimension(3,getNlocal()) :: t
-+
-+
+   logical, intent(inout) :: do_pot, do_stress
-+
+   integer, intent(in) :: i, j
-+
+   real ( kind = dp ), intent(inout)    :: rijsq
-+
+   real ( kind = dp )                :: r
-+
+   real ( kind = dp ), intent(inout) :: d(3)
-+
-+
+   logical :: is_EAM_i, is_EAM_j
-+
-+
+   integer :: me_i, me_j
-+
-+
+   r = sqrt(rijsq)
-+
-+
+#ifdef IS_MPI
-+
+   if (tagRow(i) .eq. tagColumn(j)) then
-+
+      write(0,*) 'do_pair is doing', i , j, tagRow(i), tagColumn(j)
-+
+   endif
-+
-+
+   me_i = atid_row(i)
-+
+   me_j = atid_col(j)
-+
-+
+#else
-+
-+
+   me_i = atid(i)
-+
+   me_j = atid(j)
-+
-+
+#endif
-+
-+
+   if (FF_uses_EAM .and. SimUsesEAM()) then
-+
+      call getElementProperty(atypes, me_i, "is_EAM", is_EAM_i)
-+
+      call getElementProperty(atypes, me_j, "is_EAM", is_EAM_j)
-+
-+
+      if ( is_EAM_i .and. is_EAM_j ) &
-+
+           call calc_EAM_prepair_rho(i, j, d, r, rijsq )
-+
+   endif
-+
+  end subroutine do_prepair
-+
-+
-+
-+
-+
+  subroutine do_preforce(nlocal,pot)
-+
+    integer :: nlocal
-+
+    real( kind = dp ) :: pot
-+
-+
+   if (FF_uses_EAM .and. SimUsesEAM()) then
-+
+      call calc_EAM_preforce_Frho(nlocal,pot)
-+
+   endif
-+
-+
-+
+  end subroutine do_preforce
-+
-+
+  subroutine get_interatomic_vector(q_i, q_j, d, r_sq)
+    real (kind = dp), dimension(3) :: q_i

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+Removed lines
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Comparing trunk/OOPSE/libmdtools/do_Forces.F90 (file contents): Revision 626 by mmeineke, Wed Jul 16 21:30:56 2003 UTC vs. Revision 650 by chuckv, Thu Jul 24 19:57:35 2003 UTC

Diff Legend

Comparing trunk/OOPSE/libmdtools/do_Forces.F90 (file contents):
Revision 626 by mmeineke, Wed Jul 16 21:30:56 2003 UTC vs.
Revision 650 by chuckv, Thu Jul 24 19:57:35 2003 UTC