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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 1.62 2004-05-26 16:41:23 gezelter Exp $, $Date: 2004-05-26 16:41:23 $, $Name: not supported by cvs2svn $, $Revision: 1.62 $ |
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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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module do_Forces |
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use force_globals |
| 375 |
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!! Position array provided by C, dimensioned by getNlocal |
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real ( kind = dp ), dimension(3, nLocal) :: q |
| 377 |
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!! molecular center-of-mass position array |
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< |
real ( kind = dp ), dimension(3, nGroup) :: q_group |
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> |
real ( kind = dp ), dimension(3, nGroups) :: q_group |
| 379 |
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!! Rotation Matrix for each long range particle in simulation. |
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real( kind = dp), dimension(9, nLocal) :: A |
| 381 |
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!! Unit vectors for dipoles (lab frame) |
| 394 |
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logical :: in_switching_region |
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#ifdef IS_MPI |
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real( kind = DP ) :: pot_local |
| 397 |
< |
integer :: nrow |
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< |
integer :: ncol |
| 397 |
> |
integer :: nAtomsInRow |
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> |
integer :: nAtomsInCol |
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integer :: nprocs |
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< |
integer :: nrow_group |
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< |
integer :: ncol_group |
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> |
integer :: nGroupsInRow |
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> |
integer :: nGroupsInCol |
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#endif |
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integer :: natoms |
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logical :: update_nlist |
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|
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#ifdef IS_MPI |
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pot_local = 0.0_dp |
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< |
nrow = getNrow(plan_row) |
| 428 |
< |
ncol = getNcol(plan_col) |
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< |
nrow_group = getNrowGroup(plan_row) |
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< |
ncol_group = getNcolGroup(plan_col) |
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> |
nAtomsInRow = getNatomsInRow(plan_atom_row) |
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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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#else |
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natoms = nlocal |
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#endif |
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|
| 448 |
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#ifdef IS_MPI |
| 449 |
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|
| 450 |
< |
call gather(q, q_Row, plan_row3d) |
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< |
call gather(q, q_Col, plan_col3d) |
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> |
call gather(q, q_Row, plan_atom_row_3d) |
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> |
call gather(q, q_Col, plan_atom_col_3d) |
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|
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< |
call gather(q_group, q_group_Row, plan_row_Group_3d) |
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< |
call gather(q_group, q_group_Col, plan_col_Group_3d) |
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> |
call gather(q_group, q_group_Row, plan_group_row_3d) |
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> |
call gather(q_group, q_group_Col, plan_group_col_3d) |
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|
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if (FF_UsesDirectionalAtoms() .and. SIM_uses_directional_atoms) then |
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< |
call gather(u_l,u_l_Row,plan_row3d) |
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< |
call gather(u_l,u_l_Col,plan_col3d) |
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> |
call gather(u_l, u_l_Row, plan_atom_row_3d) |
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> |
call gather(u_l, u_l_Col, plan_atom_col_3d) |
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|
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< |
call gather(A,A_Row,plan_row_rotation) |
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< |
call gather(A,A_Col,plan_col_rotation) |
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> |
call gather(A, A_Row, plan_atom_row_rotation) |
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> |
call gather(A, A_Col, plan_atom_col_rotation) |
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endif |
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|
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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(nGroup, q_group, listSkin, update_nlist) |
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> |
call checkNeighborList(nGroups, q_group, listSkin, update_nlist) |
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endif |
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|
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if (update_nlist) then |
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!! save current configuration and construct neighbor list |
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< |
call saveNeighborList(nGroup, q_group) |
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> |
#ifdef IS_MPI |
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> |
call saveNeighborList(nGroupsInRow, q_group) |
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> |
#else |
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> |
call saveNeighborList(nGroups, q_group) |
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> |
#endif |
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neighborListSize = size(list) |
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nlist = 0 |
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endif |
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|
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istart = 1 |
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#ifdef IS_MPI |
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< |
iend = nrow_group |
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> |
iend = nGroupsInRow |
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#else |
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< |
iend = nGroup - 1 |
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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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if (update_nlist) point(i) = nlist + 1 |
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|
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< |
n_in_i = groupStart(i+1) - groupStart(i) |
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> |
n_in_i = groupStartRow(i+1) - groupStartRow(i) |
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|
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if (update_nlist) then |
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#ifdef IS_MPI |
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jstart = 1 |
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< |
jend = ncol_group |
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> |
jend = nGroupsInCol |
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#else |
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jstart = i+1 |
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< |
jend = nGroup |
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> |
jend = nGroups |
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#endif |
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else |
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jstart = point(i) |
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else |
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j = list(jnab) |
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endif |
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+ |
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#ifdef IS_MPI |
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call get_interatomic_vector(q_group_Row(:,i), & |
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q_group_Col(:,j), d_grp, rgrpsq) |
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call get_interatomic_vector(q_group(:,i), & |
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q_group(:,j), d_grp, rgrpsq) |
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#endif |
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+ |
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if (rgrpsq < rlistsq) then |
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if (update_nlist) then |
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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(nGroup, listerror) |
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> |
#ifdef IS_MPI |
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> |
call expandNeighborList(nGroupsInRow, listerror) |
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> |
#else |
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> |
call expandNeighborList(nGroups, listerror) |
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> |
#endif |
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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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call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, & |
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in_switching_region) |
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|
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< |
n_in_j = groupStart(j+1) - groupStart(j) |
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> |
n_in_j = groupStartCol(j+1) - groupStartCol(j) |
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|
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< |
do ia = groupStart(i), groupStart(i+1)-1 |
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> |
do ia = groupStartRow(i), groupStartRow(i+1)-1 |
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|
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< |
atom1 = groupList(ia) |
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> |
atom1 = groupListRow(ia) |
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|
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< |
inner: do jb = groupStart(j), groupStart(j+1)-1 |
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> |
inner: do jb = groupStartCol(j), groupStartCol(j+1)-1 |
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|
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< |
atom2 = groupList(jb) |
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> |
atom2 = groupListCol(jb) |
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|
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if (skipThisPair(atom1, atom2)) cycle inner |
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|
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fij(2) = fij(2) + swderiv*d_grp(2) |
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fij(3) = fij(3) + swderiv*d_grp(3) |
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|
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< |
do ia=groupStart(i), groupStart(i+1)-1 |
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< |
atom1=groupList(ia) |
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< |
mf = mfact(atom1) |
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> |
do ia=groupStartRow(i), groupStartRow(i+1)-1 |
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> |
atom1=groupListRow(ia) |
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> |
mf = mfactRow(atom1) |
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#ifdef IS_MPI |
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f_Row(1,atom1) = f_Row(1,atom1) + swderiv*d_grp(1)*mf |
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f_Row(2,atom1) = f_Row(2,atom1) + swderiv*d_grp(2)*mf |
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#endif |
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enddo |
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|
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< |
do jb=groupStart(j), groupStart(j+1)-1 |
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< |
atom2=groupList(jb) |
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< |
mf = mfact(atom2) |
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> |
do jb=groupStartCol(j), groupStartCol(j+1)-1 |
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> |
atom2=groupListCol(jb) |
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> |
mf = mfactCol(atom2) |
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#ifdef IS_MPI |
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f_Col(1,atom2) = f_Col(1,atom2) - swderiv*d_grp(1)*mf |
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f_Col(2,atom2) = f_Col(2,atom2) - swderiv*d_grp(2)*mf |
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|
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if (update_nlist) then |
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#ifdef IS_MPI |
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< |
point(nrow_group + 1) = nlist + 1 |
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> |
point(nGroupsInRow + 1) = nlist + 1 |
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#else |
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< |
point(nGroup) = nlist + 1 |
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> |
point(nGroups) = nlist + 1 |
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#endif |
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if (loop .eq. PREPAIR_LOOP) then |
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! we just did the neighbor list update on the first |
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!!distribute forces |
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|
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f_temp = 0.0_dp |
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< |
call scatter(f_Row,f_temp,plan_row3d) |
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> |
call scatter(f_Row,f_temp,plan_atom_row_3d) |
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do i = 1,nlocal |
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f(1:3,i) = f(1:3,i) + f_temp(1:3,i) |
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end do |
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|
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f_temp = 0.0_dp |
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< |
call scatter(f_Col,f_temp,plan_col3d) |
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> |
call scatter(f_Col,f_temp,plan_atom_col_3d) |
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do i = 1,nlocal |
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f(1:3,i) = f(1:3,i) + f_temp(1:3,i) |
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end do |
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|
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if (FF_UsesDirectionalAtoms() .and. SIM_uses_directional_atoms) then |
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t_temp = 0.0_dp |
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< |
call scatter(t_Row,t_temp,plan_row3d) |
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> |
call scatter(t_Row,t_temp,plan_atom_row_3d) |
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do i = 1,nlocal |
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t(1:3,i) = t(1:3,i) + t_temp(1:3,i) |
| 707 |
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end do |
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t_temp = 0.0_dp |
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< |
call scatter(t_Col,t_temp,plan_col3d) |
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> |
call scatter(t_Col,t_temp,plan_atom_col_3d) |
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|
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do i = 1,nlocal |
| 712 |
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t(1:3,i) = t(1:3,i) + t_temp(1:3,i) |
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|
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if (do_pot) then |
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! scatter/gather pot_row into the members of my column |
| 718 |
< |
call scatter(pot_Row, pot_Temp, plan_row) |
| 718 |
> |
call scatter(pot_Row, pot_Temp, plan_atom_row) |
| 719 |
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|
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! scatter/gather pot_local into all other procs |
| 721 |
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! add resultant to get total pot |
| 725 |
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|
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pot_Temp = 0.0_DP |
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|
| 728 |
< |
call scatter(pot_Col, pot_Temp, plan_col) |
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> |
call scatter(pot_Col, pot_Temp, plan_atom_col) |
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do i = 1, nlocal |
| 730 |
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pot_local = pot_local + pot_Temp(i) |
| 731 |
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enddo |
| 738 |
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if (FF_uses_RF .and. SIM_uses_RF) then |
| 739 |
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|
| 740 |
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#ifdef IS_MPI |
| 741 |
< |
call scatter(rf_Row,rf,plan_row3d) |
| 742 |
< |
call scatter(rf_Col,rf_Temp,plan_col3d) |
| 741 |
> |
call scatter(rf_Row,rf,plan_atom_row_3d) |
| 742 |
> |
call scatter(rf_Col,rf_Temp,plan_atom_col_3d) |
| 743 |
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do i = 1,nlocal |
| 744 |
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rf(1:3,i) = rf(1:3,i) + rf_Temp(1:3,i) |
| 745 |
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end do |
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fpair(1:3) = 0.0d0 |
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|
| 827 |
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#ifdef IS_MPI |
| 828 |
< |
if (tagRow(i) .eq. tagColumn(j)) then |
| 829 |
< |
write(0,*) 'do_pair is doing', i , j, tagRow(i), tagColumn(j) |
| 828 |
> |
if (AtomRowToGlobal(i) .eq. AtomColToGlobal(j)) then |
| 829 |
> |
write(0,*) 'do_pair is doing', i , j, AtomRowToGlobal(i), AtomColToGlobal(j) |
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endif |
| 831 |
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me_i = atid_row(i) |
| 832 |
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me_j = atid_col(j) |
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|
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|
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#ifdef IS_MPI |
| 932 |
< |
if (tagRow(i) .eq. tagColumn(j)) then |
| 933 |
< |
write(0,*) 'do_prepair is doing', i , j, tagRow(i), tagColumn(j) |
| 932 |
> |
if (AtomRowToGlobal(i) .eq. AtomColToGlobal(j)) then |
| 933 |
> |
write(0,*) 'do_prepair is doing', i , j, AtomRowToGlobal(i), AtomColToGlobal(j) |
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endif |
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|
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me_i = atid_row(i) |
| 1077 |
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|
| 1078 |
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#ifdef IS_MPI |
| 1079 |
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!! in MPI, we have to look up the unique IDs for each atom |
| 1080 |
< |
unique_id_1 = tagRow(atom1) |
| 1080 |
> |
unique_id_1 = AtomRowToGlobal(atom1) |
| 1081 |
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#else |
| 1082 |
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!! in the normal loop, the atom numbers are unique |
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unique_id_1 = atom1 |
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end if |
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|
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#ifdef IS_MPI |
| 1099 |
< |
unique_id_2 = tagColumn(atom2) |
| 1099 |
> |
unique_id_2 = AtomColToGlobal(atom2) |
| 1100 |
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#else |
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unique_id_2 = atom2 |
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#endif |
