51 |
|
do_pot, do_stress) |
52 |
|
|
53 |
|
integer, intent(in) :: atom1, atom2 |
54 |
+ |
integer :: id1, id2 |
55 |
|
real (kind=dp), intent(inout) :: r, r2 |
56 |
|
real (kind=dp), dimension(3), intent(in) :: d |
57 |
|
real (kind=dp) :: pot |
353 |
|
#endif |
354 |
|
|
355 |
|
if (do_stress) then |
356 |
< |
if (molMembershipList(atom1) .ne. molMembershipList(atom2)) then |
356 |
> |
|
357 |
> |
#ifdef IS_MPI |
358 |
> |
id1 = tagRow(atom1) |
359 |
> |
id2 = tagColumn(atom2) |
360 |
> |
#else |
361 |
> |
id1 = atom1 |
362 |
> |
id2 = atom2 |
363 |
> |
#endif |
364 |
|
|
365 |
+ |
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
366 |
+ |
|
367 |
|
! because the d vector is the rj - ri vector, and |
368 |
|
! because dUdx, dUdy, dUdz are the force on atom i, we need a |
369 |
|
! negative sign here: |