| 4 |
|
|
| 5 |
|
!! @author Charles F. Vardeman II |
| 6 |
|
!! @author Matthew Meineke |
| 7 |
< |
!! @version $Id: do_Forces.F90,v 1.10 2003-04-05 02:56:27 gezelter Exp $, $Date: 2003-04-05 02:56:27 $, $Name: not supported by cvs2svn $, $Revision: 1.10 $ |
| 7 |
> |
!! @version $Id: do_Forces.F90,v 1.11 2003-04-07 20:50:46 chuckv Exp $, $Date: 2003-04-07 20:50:46 $, $Name: not supported by cvs2svn $, $Revision: 1.11 $ |
| 8 |
|
|
| 9 |
|
module do_Forces |
| 10 |
|
use force_globals |
| 210 |
|
|
| 211 |
|
do_pot = do_pot_c |
| 212 |
|
do_stress = do_stress_c |
| 213 |
+ |
|
| 214 |
|
|
| 215 |
|
! Gather all information needed by all force loops: |
| 216 |
|
|
| 480 |
|
endif |
| 481 |
|
|
| 482 |
|
if (do_stress) then |
| 483 |
< |
call mpi_allreduce(tau, tau_Temp,9,mpi_double_precision,mpi_sum, & |
| 483 |
> |
call mpi_allreduce(tau_Temp, tau,9,mpi_double_precision,mpi_sum, & |
| 484 |
|
mpi_comm_world,mpi_err) |
| 485 |
< |
call mpi_allreduce(virial, virial_Temp,1,mpi_double_precision,mpi_sum, & |
| 485 |
> |
call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, & |
| 486 |
|
mpi_comm_world,mpi_err) |
| 487 |
|
endif |
| 488 |
|
|
| 656 |
|
rf = 0.0_dp |
| 657 |
|
tau_Temp = 0.0_dp |
| 658 |
|
virial_Temp = 0.0_dp |
| 658 |
– |
|
| 659 |
|
end subroutine zero_work_arrays |
| 660 |
|
|
| 661 |
|
function skipThisPair(atom1, atom2) result(skip_it) |
