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!! Corresponds to the force field defined in lj_FF.cpp |
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!! @author Charles F. Vardeman II |
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!! @author Matthew Meineke |
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< |
!! @version $Id: lj_FF.F90,v 1.13 2003-01-30 15:20:21 chuckv Exp $, $Date: 2003-01-30 15:20:21 $, $Name: not supported by cvs2svn $, $Revision: 1.13 $ |
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> |
!! @version $Id: lj_FF.F90,v 1.15 2003-01-30 22:29:37 chuckv Exp $, $Date: 2003-01-30 22:29:37 $, $Name: not supported by cvs2svn $, $Revision: 1.15 $ |
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integer :: ncol |
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#endif |
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status = 0 |
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+ |
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+ |
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+ |
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+ |
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!! if were're not in MPI, we just update ljatypePtrList |
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#ifndef IS_MPI |
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call create_IdentPtrlst(ident,ljListHead,identPtrList,thisStat) |
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! if were're in MPI, we also have to worry about row and col lists |
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#else |
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+ |
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! We can only set up forces if mpiSimulation has been setup. |
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if (.not. isMPISimSet()) then |
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+ |
write(default_error,*) "MPI is not set" |
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status = -1 |
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return |
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endif |
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< |
nrow = getNrow() |
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< |
ncol = getNcol() |
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> |
nrow = getNrow(plan_row) |
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> |
ncol = getNcol(plan_col) |
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> |
|
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!! Allocate temperary arrays to hold gather information |
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allocate(identRow(nrow),stat=alloc_stat) |
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if (alloc_stat /= 0 ) then |
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status = -1 |
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return |
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endif |
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+ |
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!! Gather idents into row and column idents |
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+ |
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call gather(ident,identRow,plan_row) |
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call gather(ident,identCol,plan_col) |
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< |
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> |
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> |
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!! Create row and col pointer lists |
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< |
call create_IdentPtrlst(identRow,ljListTail,identPtrListRow,thisStat) |
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> |
|
| 192 |
> |
call create_IdentPtrlst(identRow,ljListHead,identPtrListRow,thisStat) |
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if (thisStat /= 0 ) then |
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status = -1 |
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return |
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endif |
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|
| 198 |
< |
call create_IdentPtrlst(identCol,ljListTail,identPtrListColumn,thisStat) |
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> |
call create_IdentPtrlst(identCol,ljListHead,identPtrListColumn,thisStat) |
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if (thisStat /= 0 ) then |
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status = -1 |
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return |
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endif |
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< |
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> |
write(*,*) "After createIdent row-col lists" |
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!! free temporary ident arrays |
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< |
deallocate(identCol) |
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< |
deallocate(identRow) |
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< |
|
| 205 |
> |
if (allocated(identCol)) then |
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> |
deallocate(identCol) |
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> |
end if |
| 208 |
> |
if (allocated(identCol)) then |
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> |
deallocate(identRow) |
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> |
endif |
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!! Allocate neighbor lists for mpi simulations. |
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if (.not. allocated(point)) then |
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type(lj_atype), pointer :: ljAtype_j |
| 358 |
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| 359 |
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#ifdef IS_MPI |
| 360 |
< |
real( kind = DP ), dimension(3,getNcol()) :: efr |
| 360 |
> |
real( kind = DP ), dimension(3,getNcol(plan_col)) :: efr |
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real( kind = DP ) :: pot_local |
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#else |
| 363 |
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real( kind = DP ), dimension(3,getNlocal()) :: efr |
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|
| 366 |
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!! Local arrays needed for MPI |
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#ifdef IS_MPI |
| 368 |
< |
real(kind = dp), dimension(3:getNrow()) :: qRow |
| 369 |
< |
real(kind = dp), dimension(3:getNcol()) :: qCol |
| 368 |
> |
real(kind = dp), dimension(3,getNrow(plan_row)) :: qRow |
| 369 |
> |
real(kind = dp), dimension(3,getNcol(plan_col)) :: qCol |
| 370 |
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|
| 371 |
< |
real(kind = dp), dimension(3:getNrow()) :: fRow |
| 372 |
< |
real(kind = dp), dimension(3:getNcol()) :: fCol |
| 373 |
< |
real(kind = dp), dimension(3:getNlocal()) :: fMPITemp |
| 371 |
> |
real(kind = dp), dimension(3,getNrow(plan_row)) :: fRow |
| 372 |
> |
real(kind = dp), dimension(3,getNcol(plan_col)) :: fCol |
| 373 |
> |
real(kind = dp), dimension(3,getNlocal()) :: fMPITemp |
| 374 |
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|
| 375 |
< |
real(kind = dp), dimension(getNrow()) :: eRow |
| 376 |
< |
real(kind = dp), dimension(getNcol()) :: eCol |
| 375 |
> |
real(kind = dp), dimension(getNrow(plan_row)) :: eRow |
| 376 |
> |
real(kind = dp), dimension(getNcol(plan_col)) :: eCol |
| 377 |
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|
| 378 |
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real(kind = dp), dimension(getNlocal()) :: eTemp |
| 379 |
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#endif |
| 498 |
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#ifdef IS_MPI |
| 499 |
|
! Assign identity pointers and tags |
| 500 |
|
ljAtype_j => identPtrListColumn(j)%this |
| 501 |
< |
tag_j = tagCol(j) |
| 501 |
> |
tag_j = tagColumn(j) |
| 502 |
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if (newtons_thrd) then |
| 503 |
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if (tag_i <= tag_j) then |
| 504 |
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if (mod(tag_i + tag_j,2) == 0) cycle inner |
| 603 |
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j = list(jnab) |
| 604 |
|
#ifdef IS_MPI |
| 605 |
|
ljAtype_j = identPtrListColumn(j)%this |
| 606 |
< |
rxij = wrap(rxi - q_col(1,j), 1) |
| 607 |
< |
ryij = wrap(ryi - q_col(2,j), 2) |
| 608 |
< |
rzij = wrap(rzi - q_col(3,j), 3) |
| 606 |
> |
rxij = wrap(rxi - qCol(1,j), 1) |
| 607 |
> |
ryij = wrap(ryi - qCol(2,j), 2) |
| 608 |
> |
rzij = wrap(rzi - qCol(3,j), 3) |
| 609 |
|
#else |
| 610 |
|
ljAtype_j = identPtrList(j)%this |
| 611 |
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rxij = wrap(rxi - q(1,j), 1) |
