| 363 |
|
endif |
| 364 |
|
|
| 365 |
|
vpair = vpair + 4.0*eps*R126 |
| 366 |
< |
fpair(1) = fpair(1) + dUdx |
| 367 |
< |
fpair(2) = fpair(2) + dUdy |
| 368 |
< |
fpair(3) = fpair(3) + dUdz |
| 366 |
> |
#ifdef IS_MPI |
| 367 |
> |
id1 = tagRow(atom1) |
| 368 |
> |
id2 = tagColumn(atom2) |
| 369 |
> |
#else |
| 370 |
> |
id1 = atom1 |
| 371 |
> |
id2 = atom2 |
| 372 |
> |
#endif |
| 373 |
|
|
| 374 |
+ |
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
| 375 |
+ |
|
| 376 |
+ |
fpair(1) = fpair(1) + dUdx |
| 377 |
+ |
fpair(2) = fpair(2) + dUdy |
| 378 |
+ |
fpair(3) = fpair(3) + dUdz |
| 379 |
+ |
|
| 380 |
+ |
endif |
| 381 |
+ |
|
| 382 |
|
return |
| 383 |
|
end subroutine do_gb_pair |
| 384 |
|
|
