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 1.13 2003-08-27 16:16:01 tim Exp $, $Date: 2003-08-27 16:16:01 $, $Name: not supported by cvs2svn $, $Revision: 1.13 $ |
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 |
+ |
integer :: id1, id2 |
115 |
|
|
115 |
– |
|
116 |
|
if (.not.sticky_initialized) then |
117 |
|
write(*,*) 'Sticky forces not initialized!' |
118 |
|
return |
343 |
|
f(1,atom2) = f(1,atom2) - fxradial |
344 |
|
f(2,atom2) = f(2,atom2) - fyradial |
345 |
|
f(3,atom2) = f(3,atom2) - fzradial |
346 |
+ |
#endif |
347 |
+ |
|
348 |
+ |
#ifdef IS_MPI |
349 |
+ |
id1 = tagRow(atom1) |
350 |
+ |
id2 = tagColumn(atom2) |
351 |
+ |
#else |
352 |
+ |
id1 = atom1 |
353 |
+ |
id2 = atom2 |
354 |
|
#endif |
355 |
|
|
356 |
|
if (do_stress) then |
357 |
< |
if (molMembershipList(atom1) .ne. molMembershipList(atom2)) then |
357 |
> |
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
358 |
|
|
359 |
|
! because the d vector is the rj - ri vector, and |
360 |
|
! because fxradial, fyradial, and fzradial are the |