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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 1.64 2004-05-27 15:21:20 gezelter Exp $, $Date: 2004-05-27 15:21:20 $, $Name: not supported by cvs2svn $, $Revision: 1.64 $ |
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!! @version $Id: do_Forces.F90,v 1.67 2004-06-01 18:42:58 gezelter Exp $, $Date: 2004-06-01 18:42:58 $, $Name: not supported by cvs2svn $, $Revision: 1.67 $ |
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module do_Forces |
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use force_globals |
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nAtomsInCol = getNatomsInCol(plan_atom_col) |
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nGroupsInRow = getNgroupsInRow(plan_group_row) |
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nGroupsInCol = getNgroupsInCol(plan_group_col) |
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write(*,*) nAtomsInRow, nAtomsInCol, nGroupsInRow, nGroupsInCol |
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write(*,*) pot_local |
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#else |
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natoms = nlocal |
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#endif |
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! See if we need to update neighbor lists |
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! (but only on the first time through): |
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if (loop .eq. loopStart) then |
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call checkNeighborList(nGroups, q_group, listSkin, update_nlist) |
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#ifdef IS_MPI |
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call checkNeighborList(nGroupsInRow, q_group_row, listSkin, & |
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update_nlist) |
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#else |
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call checkNeighborList(nGroups, q_group, listSkin, & |
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update_nlist) |
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#endif |
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endif |
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if (update_nlist) then |
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!! save current configuration and construct neighbor list |
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#ifdef IS_MPI |
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call saveNeighborList(nGroupsInRow, q_group) |
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call saveNeighborList(nGroupsInRow, q_group_row) |
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#else |
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call saveNeighborList(nGroups, q_group) |
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#endif |
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iend = nGroups - 1 |
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#endif |
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outer: do i = istart, iend |
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if (update_nlist) point(i) = nlist + 1 |
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n_in_i = groupStartRow(i+1) - groupStartRow(i) |
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atom2 = groupListCol(jb) |
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if (skipThisPair(atom1, atom2)) cycle inner |
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if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then |
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d_atm(1:3) = d_grp(1:3) |
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ratmsq = rgrpsq |
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q(:,atom2), d_atm, ratmsq) |
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#endif |
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endif |
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#ifdef IS_MPI |
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write(*,'(a20,2i8,es12.3,2i8)') 'atom1, atom2, pot = ', atom1, atom2, ratmsq, AtomRowToGlobal(atom1), AtomColToGlobal(atom2) |
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#endif |
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if (loop .eq. PREPAIR_LOOP) then |
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#ifdef IS_MPI |
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call do_prepair(atom1, atom2, ratmsq, d_atm, sw, & |
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call do_pair(atom1, atom2, ratmsq, d_atm, sw, & |
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do_pot, & |
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u_l, A, f, t, pot_local, vpair, fpair) |
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write(*,'(a20,2i11,2es12.3)') 'atom1, atom2, pot = ', atom1, atom2, pot_local, vpair |
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#else |
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call do_pair(atom1, atom2, ratmsq, d_atm, sw, & |
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do_pot, & |
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u_l, A, f, t, pot, vpair, fpair) |
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#endif |
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vij = vij + vpair |
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fij(1:3) = fij(1:3) + fpair(1:3) |
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endif |
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endif |
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enddo |
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do i = 1, nSkipsForAtom(unique_id_1) |
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if (skipsForAtom(unique_id_1, i) .eq. unique_id_2) then |
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do i = 1, nSkipsForAtom(atom1) |
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if (skipsForAtom(atom1, i) .eq. unique_id_2) then |
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skip_it = .true. |
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return |
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endif |
