| 190 |
|
real (kind = dp), dimension(3) :: ul2 |
| 191 |
|
real (kind = dp) :: dtdr |
| 192 |
|
real (kind = dp) :: dudx, dudy, dudz, u1dotu2 |
| 193 |
< |
integer :: me1, me2 |
| 193 |
> |
integer :: me1, me2, id1, id2 |
| 194 |
|
real (kind = dp) :: mu1, mu2 |
| 195 |
|
|
| 196 |
|
if (.not.rf_initialized) then |
| 257 |
|
#endif |
| 258 |
|
|
| 259 |
|
if (do_stress) then |
| 260 |
– |
if (molMembershipList(atom1) .ne. molMembershipList(atom2)) then |
| 260 |
|
|
| 261 |
+ |
#ifdef IS_MPI |
| 262 |
+ |
id1 = tagRow(atom1) |
| 263 |
+ |
id2 = tagColumn(atom2) |
| 264 |
+ |
#else |
| 265 |
+ |
id1 = atom1 |
| 266 |
+ |
id2 = atom2 |
| 267 |
+ |
#endif |
| 268 |
+ |
|
| 269 |
+ |
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
| 270 |
+ |
|
| 271 |
|
! because the d vector is the rj - ri vector, and |
| 272 |
|
! because dudx, dudy, and dudz are the |
| 273 |
|
! (positive) force on atom i (negative on atom j) we need |
