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 |