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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 1.65 2004-05-27 19:51:18 tim Exp $, $Date: 2004-05-27 19:51:18 $, $Name: not supported by cvs2svn $, $Revision: 1.65 $ |
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> |
!! @version $Id: do_Forces.F90,v 1.66 2004-05-28 15:21:37 gezelter Exp $, $Date: 2004-05-28 15:21:37 $, $Name: not supported by cvs2svn $, $Revision: 1.66 $ |
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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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endif |
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do loop = loopStart, loopEnd |
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+ |
write(*,*) 'doign loop ', loop |
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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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+ |
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write(*,*) 'doing ', i |
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if (update_nlist) point(i) = nlist + 1 |
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