9 |
|
!! @author Matthew Meineke |
10 |
|
!! @author Christopher Fennel |
11 |
|
!! @author J. Daniel Gezelter |
12 |
< |
!! @version $Id: calc_sticky_pair.F90,v 1.12 2003-07-17 20:38:11 gezelter Exp $, $Date: 2003-07-17 20:38:11 $, $Name: not supported by cvs2svn $, $Revision: 1.12 $ |
12 |
> |
!! @version $Id: calc_sticky_pair.F90,v 1.14 2003-08-27 16:25:11 gezelter Exp $, $Date: 2003-08-27 16:25:11 $, $Name: not supported by cvs2svn $, $Revision: 1.14 $ |
13 |
|
|
14 |
|
module sticky_pair |
15 |
|
|
111 |
|
real (kind=dp) :: rijtest, rjitest |
112 |
|
real (kind=dp) :: radcomxi, radcomyi, radcomzi |
113 |
|
real (kind=dp) :: radcomxj, radcomyj, radcomzj |
114 |
< |
|
114 |
> |
integer :: id1, id2 |
115 |
|
|
116 |
|
if (.not.sticky_initialized) then |
117 |
|
write(*,*) 'Sticky forces not initialized!' |
346 |
|
#endif |
347 |
|
|
348 |
|
if (do_stress) then |
349 |
– |
if (molMembershipList(atom1) .ne. molMembershipList(atom2)) then |
349 |
|
|
350 |
+ |
#ifdef IS_MPI |
351 |
+ |
id1 = tagRow(atom1) |
352 |
+ |
id2 = tagColumn(atom2) |
353 |
+ |
#else |
354 |
+ |
id1 = atom1 |
355 |
+ |
id2 = atom2 |
356 |
+ |
#endif |
357 |
+ |
|
358 |
+ |
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
359 |
+ |
|
360 |
|
! because the d vector is the rj - ri vector, and |
361 |
|
! because fxradial, fyradial, and fzradial are the |
362 |
|
! (positive) force on atom i (negative on atom j) we need |