| 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 |
< |
tau_Temp(1) = tau_Temp(1) + dUdx * d(1) |
| 357 |
< |
tau_Temp(2) = tau_Temp(2) + dUdx * d(2) |
| 358 |
< |
tau_Temp(3) = tau_Temp(3) + dUdx * d(3) |
| 359 |
< |
tau_Temp(4) = tau_Temp(4) + dUdy * d(1) |
| 360 |
< |
tau_Temp(5) = tau_Temp(5) + dUdy * d(2) |
| 361 |
< |
tau_Temp(6) = tau_Temp(6) + dUdy * d(3) |
| 362 |
< |
tau_Temp(7) = tau_Temp(7) + dUdz * d(1) |
| 363 |
< |
tau_Temp(8) = tau_Temp(8) + dUdz * d(2) |
| 364 |
< |
tau_Temp(9) = tau_Temp(9) + dUdz * d(3) |
| 365 |
< |
virial_Temp = virial_Temp + (tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |
| 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: |
| 370 |
> |
|
| 371 |
> |
tau_Temp(1) = tau_Temp(1) - d(1) * dUdx |
| 372 |
> |
tau_Temp(2) = tau_Temp(2) - d(1) * dUdy |
| 373 |
> |
tau_Temp(3) = tau_Temp(3) - d(1) * dUdz |
| 374 |
> |
tau_Temp(4) = tau_Temp(4) - d(2) * dUdx |
| 375 |
> |
tau_Temp(5) = tau_Temp(5) - d(2) * dUdy |
| 376 |
> |
tau_Temp(6) = tau_Temp(6) - d(2) * dUdz |
| 377 |
> |
tau_Temp(7) = tau_Temp(7) - d(3) * dUdx |
| 378 |
> |
tau_Temp(8) = tau_Temp(8) - d(3) * dUdy |
| 379 |
> |
tau_Temp(9) = tau_Temp(9) - d(3) * dUdz |
| 380 |
> |
|
| 381 |
> |
virial_Temp = virial_Temp + (tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |
| 382 |
> |
endif |
| 383 |
|
endif |
| 384 |
|
|
| 385 |
|
if (do_pot) then |
