45 |
|
|
46 |
|
!! @author Charles F. Vardeman II |
47 |
|
!! @author Matthew Meineke |
48 |
< |
!! @version $Id: doForces.F90,v 1.39 2005-09-07 22:08:39 gezelter Exp $, $Date: 2005-09-07 22:08:39 $, $Name: not supported by cvs2svn $, $Revision: 1.39 $ |
48 |
> |
!! @version $Id: doForces.F90,v 1.41 2005-09-14 20:28:05 gezelter Exp $, $Date: 2005-09-14 20:28:05 $, $Name: not supported by cvs2svn $, $Revision: 1.41 $ |
49 |
|
|
50 |
|
|
51 |
|
module doForces |
260 |
|
|
261 |
|
integer :: myStatus, nAtypes, i, j, istart, iend, jstart, jend |
262 |
|
integer :: n_in_i, me_i, ia, g, atom1, nGroupTypes |
263 |
+ |
integer :: nGroupsInRow |
264 |
|
real(kind=dp):: thisSigma, bigSigma, thisRcut, tol, skin |
265 |
|
real(kind=dp) :: biggestAtypeCutoff |
266 |
|
|
273 |
|
return |
274 |
|
endif |
275 |
|
endif |
276 |
< |
|
276 |
> |
#ifdef IS_MPI |
277 |
> |
nGroupsInRow = getNgroupsInRow(plan_group_row) |
278 |
> |
#endif |
279 |
|
nAtypes = getSize(atypes) |
280 |
|
|
281 |
|
do i = 1, nAtypes |
1158 |
|
|
1159 |
|
integer :: me_i, me_j, iHash |
1160 |
|
|
1161 |
+ |
r = sqrt(rijsq) |
1162 |
+ |
|
1163 |
|
#ifdef IS_MPI |
1164 |
|
me_i = atid_row(i) |
1165 |
|
me_j = atid_col(j) |