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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 |
5 |
< |
!! @version $Id: lj_FF.F90,v 1.12 2003-01-28 22:16:55 chuckv Exp $, $Date: 2003-01-28 22:16:55 $, $Name: not supported by cvs2svn $, $Revision: 1.12 $ |
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!! @version $Id: lj_FF.F90,v 1.18 2003-02-04 20:16:08 chuckv Exp $, $Date: 2003-02-04 20:16:08 $, $Name: not supported by cvs2svn $, $Revision: 1.18 $ |
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36 |
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integer :: nListAllocs = 0 |
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integer, parameter :: maxListAllocs = 5 |
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+ |
logical, save :: firstTime = .True. |
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41 |
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!! Atype identity pointer lists |
42 |
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#ifdef IS_MPI |
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!! Row lj_atype pointer list |
44 |
< |
type (lj_atypePtr), dimension(:), pointer :: identPtrListRow => null() |
44 |
> |
type (lj_identPtrList), dimension(:), pointer :: identPtrListRow => null() |
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!! Column lj_atype pointer list |
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< |
type (lj_atypePtr), dimension(:), pointer :: identPtrListColumn => null() |
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> |
type (lj_identPtrList), dimension(:), pointer :: identPtrListColumn => null() |
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#else |
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type( lj_identPtrList ), dimension(:), pointer :: identPtrList => null() |
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#endif |
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125 |
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integer :: thisStat |
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integer :: i |
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|
128 |
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integer :: myNode |
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#ifdef IS_MPI |
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integer, allocatable, dimension(:) :: identRow |
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integer, allocatable, dimension(:) :: identCol |
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integer :: nrow |
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integer :: ncol |
131 |
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integer :: alloc_stat |
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#endif |
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status = 0 |
136 |
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137 |
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138 |
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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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|
164 |
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! We can only set up forces if mpiSimulation has been setup. |
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if (.not. isMPISimSet()) then |
166 |
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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() |
171 |
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ncol = getNcol() |
170 |
> |
nrow = getNrow(plan_row) |
171 |
> |
ncol = getNcol(plan_col) |
172 |
> |
mynode = getMyNode() |
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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 |
187 |
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|
188 |
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call gather(ident,identRow,plan_row) |
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call gather(ident,identCol,plan_col) |
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191 |
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!! Create row and col pointer lists |
193 |
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call create_IdentPtrlst(identRow,ljListTail,identPtrListRow,thisStat) |
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|
194 |
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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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200 |
< |
call create_IdentPtrlst(identCol,ljListTail,identPtrListCol,thisStat) |
199 |
> |
|
200 |
> |
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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!! free temporary ident arrays |
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deallocate(identCol) |
208 |
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deallocate(identRow) |
209 |
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207 |
> |
if (allocated(identCol)) then |
208 |
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deallocate(identCol) |
209 |
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end if |
210 |
> |
if (allocated(identCol)) then |
211 |
> |
deallocate(identRow) |
212 |
> |
endif |
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!! Allocate neighbor lists for mpi simulations. |
215 |
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if (.not. allocated(point)) then |
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endif |
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isljFFinit = .true. |
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end subroutine init_ljFF |
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type(lj_atype), pointer :: ljAtype_i |
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type(lj_atype), pointer :: ljAtype_j |
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362 |
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#ifdef MPI |
363 |
< |
real( kind = DP ), dimension(3,getNcol()) :: efr |
362 |
> |
#ifdef IS_MPI |
363 |
> |
real( kind = DP ), dimension(3,getNcol(plan_col)) :: efr |
364 |
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real( kind = DP ) :: pot_local |
365 |
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#else |
366 |
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real( kind = DP ), dimension(3,getNlocal()) :: efr |
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!! Local arrays needed for MPI |
370 |
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#ifdef IS_MPI |
371 |
< |
real(kind = dp), dimension(3:getNrow()) :: qRow |
372 |
< |
real(kind = dp), dimension(3:getNcol()) :: qCol |
371 |
> |
real(kind = dp), dimension(3,getNrow(plan_row)) :: qRow |
372 |
> |
real(kind = dp), dimension(3,getNcol(plan_col)) :: qCol |
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374 |
< |
real(kind = dp), dimension(3:getNrow()) :: fRow |
375 |
< |
real(kind = dp), dimension(3:getNcol()) :: fCol |
374 |
> |
real(kind = dp), dimension(3,getNrow(plan_row)) :: fRow |
375 |
> |
real(kind = dp), dimension(3,getNcol(plan_col)) :: fCol |
376 |
> |
real(kind = dp), dimension(3,getNlocal()) :: fMPITemp |
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|
378 |
< |
real(kind = dp), dimension(getNrow()) :: eRow |
379 |
< |
real(kind = dp), dimension(getNcol()) :: eCol |
378 |
> |
real(kind = dp), dimension(getNrow(plan_row)) :: eRow |
379 |
> |
real(kind = dp), dimension(getNcol(plan_col)) :: eCol |
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real(kind = dp), dimension(getNlocal()) :: eTemp |
382 |
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#endif |
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integer :: ncol |
406 |
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integer :: natoms |
407 |
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408 |
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409 |
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! Make sure we are properly initialized. |
412 |
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if (.not. isljFFInit) then |
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write(default_error,*) "ERROR: lj_FF has not been properly initialized" |
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natoms = getNlocal() |
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call getRcut(rcut,rcut2=rcutsq) |
426 |
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call getRlist(rlist,rlistsq) |
427 |
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|
428 |
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#ifndef IS_MPI |
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nrow = natoms - 1 |
430 |
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ncol = natoms |
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439 |
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!! See if we need to update neighbor lists |
440 |
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call check(q,update_nlist) |
441 |
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if (firstTime) then |
442 |
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update_nlist = .true. |
443 |
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firstTime = .false. |
444 |
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endif |
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!--------------WARNING........................... |
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! Zero variables, NOTE:::: Forces are zeroed in C |
453 |
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pe = 0.0E0_DP |
454 |
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#else |
456 |
< |
f_row = 0.0E0_DP |
457 |
< |
f_col = 0.0E0_DP |
456 |
> |
fRow = 0.0E0_DP |
457 |
> |
fCol = 0.0E0_DP |
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459 |
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pe_local = 0.0E0_DP |
460 |
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efr = 0.0E0_DP |
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467 |
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! communicate MPI positions |
468 |
< |
#ifdef MPI |
469 |
< |
call gather(q,qRow,plan_row3) |
470 |
< |
call gather(q,qCol,plan_col3) |
468 |
> |
#ifdef IS_MPI |
469 |
> |
call gather(q,qRow,plan_row3d) |
470 |
> |
call gather(q,qCol,plan_col3d) |
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#endif |
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nlist = 0 |
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482 |
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482 |
> |
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484 |
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do i = 1, nrow |
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point(i) = nlist + 1 |
486 |
< |
#ifdef MPI |
486 |
> |
#ifdef IS_MPI |
487 |
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ljAtype_i => identPtrListRow(i)%this |
488 |
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tag_i = tagRow(i) |
489 |
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rxi = qRow(1,i) |
498 |
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#endif |
499 |
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500 |
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inner: do j = j_start, ncol |
501 |
< |
#ifdef MPI |
501 |
> |
#ifdef IS_MPI |
502 |
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! Assign identity pointers and tags |
503 |
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ljAtype_j => identPtrListColumn(j)%this |
504 |
< |
tag_j = tagCol(j) |
504 |
> |
tag_j = tagColumn(j) |
505 |
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if (newtons_thrd) then |
506 |
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if (tag_i <= tag_j) then |
507 |
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if (mod(tag_i + tag_j,2) == 0) cycle inner |
522 |
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#endif |
523 |
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rijsq = rxij*rxij + ryij*ryij + rzij*rzij |
524 |
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525 |
< |
#ifdef MPI |
525 |
> |
#ifdef IS_MPI |
526 |
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if (rijsq <= rlistsq .AND. & |
527 |
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tag_j /= tag_i) then |
528 |
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#else |
529 |
+ |
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530 |
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if (rijsq < rlistsq) then |
531 |
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#endif |
532 |
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537 |
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endif |
538 |
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list(nlist) = j |
539 |
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540 |
< |
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540 |
> |
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541 |
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if (rijsq < rcutsq) then |
542 |
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543 |
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r = dsqrt(rijsq) |
544 |
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545 |
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call getLJPot(r,pot,dudr,ljAtype_i,ljAtype_j) |
546 |
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547 |
< |
#ifdef MPI |
547 |
> |
#ifdef IS_MPI |
548 |
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eRow(i) = eRow(i) + pot*0.5 |
549 |
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eCol(i) = eCol(i) + pot*0.5 |
550 |
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#else |
551 |
< |
pe = pe + pot |
551 |
> |
pe = pe + pot |
552 |
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#endif |
553 |
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554 |
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efr(1,j) = -rxij |
562 |
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ftmp = dudr * drdx1 |
563 |
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564 |
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565 |
< |
#ifdef MPI |
565 |
> |
#ifdef IS_MPI |
566 |
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fCol(dim,j) = fCol(dim,j) - ftmp |
567 |
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fRow(dim,i) = fRow(dim,i) + ftmp |
568 |
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#else |
577 |
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enddo inner |
578 |
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enddo |
579 |
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580 |
< |
#ifdef MPI |
580 |
> |
#ifdef IS_MPI |
581 |
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point(nrow + 1) = nlist + 1 |
582 |
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#else |
583 |
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point(natoms) = nlist + 1 |
591 |
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JEND = POINT(i+1) - 1 |
592 |
|
! check thiat molecule i has neighbors |
593 |
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if (jbeg .le. jend) then |
594 |
< |
#ifdef MPI |
594 |
> |
#ifdef IS_MPI |
595 |
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ljAtype_i => identPtrListRow(i)%this |
596 |
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rxi = qRow(1,i) |
597 |
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ryi = qRow(2,i) |
604 |
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#endif |
605 |
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do jnab = jbeg, jend |
606 |
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j = list(jnab) |
607 |
< |
#ifdef MPI |
607 |
> |
#ifdef IS_MPI |
608 |
|
ljAtype_j = identPtrListColumn(j)%this |
609 |
< |
rxij = wrap(rxi - q_col(1,j), 1) |
610 |
< |
ryij = wrap(ryi - q_col(2,j), 2) |
611 |
< |
rzij = wrap(rzi - q_col(3,j), 3) |
609 |
> |
rxij = wrap(rxi - qCol(1,j), 1) |
610 |
> |
ryij = wrap(ryi - qCol(2,j), 2) |
611 |
> |
rzij = wrap(rzi - qCol(3,j), 3) |
612 |
|
#else |
613 |
|
ljAtype_j = identPtrList(j)%this |
614 |
|
rxij = wrap(rxi - q(1,j), 1) |
622 |
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r = dsqrt(rijsq) |
623 |
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|
624 |
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call getLJPot(r,pot,dudr,ljAtype_i,ljAtype_j) |
625 |
< |
#ifdef MPI |
625 |
> |
#ifdef IS_MPI |
626 |
|
eRow(i) = eRow(i) + pot*0.5 |
627 |
|
eCol(i) = eCol(i) + pot*0.5 |
628 |
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#else |
638 |
|
|
639 |
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drdx1 = efr(dim,j) / r |
640 |
|
ftmp = dudr * drdx1 |
641 |
< |
#ifdef MPI |
641 |
> |
#ifdef IS_MPI |
642 |
|
fCol(dim,j) = fCol(dim,j) - ftmp |
643 |
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fRow(dim,i) = fRow(dim,i) + ftmp |
644 |
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#else |
654 |
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655 |
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656 |
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|
657 |
< |
#ifdef MPI |
657 |
> |
#ifdef IS_MPI |
658 |
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!!distribute forces |
632 |
– |
call scatter(fRow,f,plan_row3) |
659 |
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|
660 |
< |
call scatter(fCol,f_tmp,plan_col3) |
660 |
> |
call scatter(fRow,f,plan_row3d) |
661 |
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|
662 |
+ |
call scatter(fCol,fMPITemp,plan_col3d) |
663 |
+ |
|
664 |
|
do i = 1,nlocal |
665 |
< |
f(1:3,i) = f(1:3,i) + f_tmp(1:3,i) |
665 |
> |
f(1:3,i) = f(1:3,i) + fMPITemp(1:3,i) |
666 |
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end do |
667 |
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668 |
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|
669 |
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670 |
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if (do_pot) then |
671 |
+ |
|
672 |
|
! scatter/gather pot_row into the members of my column |
673 |
< |
call scatter(e_row,e_tmp,plan_row) |
673 |
> |
call scatter(eRow,eTemp,plan_row) |
674 |
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|
675 |
|
! scatter/gather pot_local into all other procs |
676 |
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! add resultant to get total pot |
677 |
|
do i = 1, nlocal |
678 |
< |
pe_local = pe_local + e_tmp(i) |
678 |
> |
pe_local = pe_local + eTemp(i) |
679 |
|
enddo |
680 |
|
if (newtons_thrd) then |
681 |
< |
e_tmp = 0.0E0_DP |
682 |
< |
call scatter(e_col,e_tmp,plan_col) |
681 |
> |
eTemp = 0.0E0_DP |
682 |
> |
call scatter(eCol,eTemp,plan_col) |
683 |
|
do i = 1, nlocal |
684 |
< |
pe_local = pe_local + e_tmp(i) |
684 |
> |
pe_local = pe_local + eTemp(i) |
685 |
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enddo |
686 |
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endif |
687 |
+ |
|
688 |
+ |
pe = pe_local |
689 |
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endif |
659 |
– |
potE = pe_local |
690 |
|
#endif |
691 |
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|
692 |
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potE = pe |
693 |
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|
664 |
– |
|
694 |
|
end subroutine do_lj_ff |
695 |
|
|
696 |
|
!! Calculates the potential between two lj particles based on two lj_atype pointers, optionally returns second |
746 |
|
epsilon = ljMixed(atype1%atype_ident,atype2%atype_ident)%epsilon |
747 |
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|
748 |
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|
749 |
< |
|
749 |
> |
|
750 |
> |
|
751 |
|
call getRcut(rcut,rcut2=rcut2,rcut6=rcut6,status=errorStat) |
752 |
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|
753 |
|
r2 = r * r |