| 4 |
|
|
| 5 |
|
!! @author Charles F. Vardeman II |
| 6 |
|
!! @author Matthew Meineke |
| 7 |
< |
!! @version $Id: do_Forces.F90,v 1.3 2003-03-24 18:33:51 mmeineke Exp $, $Date: 2003-03-24 18:33:51 $, $Name: not supported by cvs2svn $, $Revision: 1.3 $ |
| 7 |
> |
!! @version $Id: do_Forces.F90,v 1.6 2003-03-31 22:09:39 chuckv Exp $, $Date: 2003-03-31 22:09:39 $, $Name: not supported by cvs2svn $, $Revision: 1.6 $ |
| 8 |
|
|
| 9 |
|
module do_Forces |
| 10 |
|
use force_globals |
| 167 |
|
logical ( kind = 2) :: do_pot_c, do_stress_c |
| 168 |
|
logical :: do_pot |
| 169 |
|
logical :: do_stress |
| 170 |
< |
#ifdef IS_MPI |
| 171 |
< |
real( kind = DP ) :: pot_local |
| 170 |
> |
#ifdef IS_MPI |
| 171 |
> |
real( kind = DP ) :: pot_local = 0.0_dp |
| 172 |
|
integer :: nrow |
| 173 |
|
integer :: ncol |
| 174 |
|
#endif |
| 196 |
|
nlocal = getNlocal() |
| 197 |
|
natoms = nlocal |
| 198 |
|
#endif |
| 199 |
– |
|
| 200 |
– |
write(*,*) 'u_l', u_l(1,1), u_l(2,1), u_l(3,1) |
| 201 |
– |
|
| 199 |
|
|
| 200 |
|
call getRcut(rcut,rc2=rcutsq) |
| 201 |
|
call getRlist(rlist,rlistsq) |
| 381 |
|
|
| 382 |
|
#ifdef IS_MPI |
| 383 |
|
!!distribute forces |
| 384 |
< |
|
| 385 |
< |
call scatter(f_Row,f,plan_row3d) |
| 384 |
> |
|
| 385 |
> |
f_temp = 0.0_dp |
| 386 |
> |
call scatter(f_Row,f_temp,plan_row3d) |
| 387 |
> |
do i = 1,nlocal |
| 388 |
> |
f(1:3,i) = f(1:3,i) + f_temp(1:3,i) |
| 389 |
> |
end do |
| 390 |
> |
|
| 391 |
> |
f_temp = 0.0_dp |
| 392 |
|
call scatter(f_Col,f_temp,plan_col3d) |
| 393 |
|
do i = 1,nlocal |
| 394 |
|
f(1:3,i) = f(1:3,i) + f_temp(1:3,i) |
| 395 |
|
end do |
| 396 |
|
|
| 397 |
|
if (FF_UsesDirectionalAtoms() .and. SimUsesDirectionalAtoms()) then |
| 398 |
< |
call scatter(t_Row,t,plan_row3d) |
| 398 |
> |
t_temp = 0.0_dp |
| 399 |
> |
call scatter(t_Row,t_temp,plan_row3d) |
| 400 |
> |
do i = 1,nlocal |
| 401 |
> |
t(1:3,i) = t(1:3,i) + t_temp(1:3,i) |
| 402 |
> |
end do |
| 403 |
> |
t_temp = 0.0_dp |
| 404 |
|
call scatter(t_Col,t_temp,plan_col3d) |
| 405 |
|
|
| 406 |
|
do i = 1,nlocal |
| 411 |
|
if (do_pot) then |
| 412 |
|
! scatter/gather pot_row into the members of my column |
| 413 |
|
call scatter(pot_Row, pot_Temp, plan_row) |
| 414 |
< |
|
| 414 |
> |
|
| 415 |
|
! scatter/gather pot_local into all other procs |
| 416 |
|
! add resultant to get total pot |
| 417 |
|
do i = 1, nlocal |
| 418 |
|
pot_local = pot_local + pot_Temp(i) |
| 419 |
|
enddo |
| 420 |
< |
|
| 421 |
< |
pot_Temp = 0.0_DP |
| 420 |
> |
|
| 421 |
> |
pot_Temp = 0.0_DP |
| 422 |
|
|
| 423 |
|
call scatter(pot_Col, pot_Temp, plan_col) |
| 424 |
|
do i = 1, nlocal |
| 425 |
|
pot_local = pot_local + pot_Temp(i) |
| 426 |
|
enddo |
| 427 |
< |
|
| 427 |
> |
|
| 428 |
|
endif |
| 429 |
|
#endif |
| 430 |
|
|
| 592 |
|
|
| 593 |
|
d(1:3) = d(1:3) - box(1:3) * sign(1.0_dp,d(1:3)) * & |
| 594 |
|
int(abs(d(1:3)/box(1:3)) + 0.5_dp) |
| 587 |
– |
|
| 588 |
– |
! write(*,'(a11,3es12.3)') 'wrapped to ', d(1), d(2), d(3) |
| 595 |
|
|
| 596 |
|
endif |
| 597 |
|
r_sq = dot_product(d,d) |
