| 565 |
|
doesit = thisSim%SIM_uses_RF |
| 566 |
|
end function SimRequiresPostpairCalc |
| 567 |
|
|
| 568 |
< |
! Function returns true if the simulation has this atype |
| 568 |
> |
! Function returns true if the simulation has this atype |
| 569 |
|
function SimHasAtype(thisAtype) result(doesit) |
| 570 |
|
logical :: doesit |
| 571 |
|
integer :: thisAtype |
| 594 |
|
end if |
| 595 |
|
SimHasAtypeMap = .false. |
| 596 |
|
end if |
| 597 |
< |
! Loop through the local atoms and grab the atypes present |
| 597 |
> |
! Loop through the local atoms and grab the atypes present |
| 598 |
|
do me_i = 1,nLocal |
| 599 |
|
SimHasAtypeMap(atid(me_i)) = .true. |
| 600 |
|
end do |
| 601 |
< |
! For MPI, we need to know all possible atypes present in simulation on all |
| 602 |
< |
! processors. Use LOR operation to set map. |
| 601 |
> |
! For MPI, we need to know all possible atypes present in |
| 602 |
> |
! simulation on all processors. Use LOR operation to set map. |
| 603 |
|
#ifdef IS_MPI |
| 604 |
< |
call mpi_allreduce(SimHasAtypeMap, SimHasAtypeMap, nAtypes, mpi_logical, & |
| 605 |
< |
MPI_LOR, mpi_comm_world, mpiErrors) |
| 606 |
< |
#endif |
| 607 |
< |
|
| 604 |
> |
call mpi_allreduce(SimHasAtypeMap, SimHasAtypeMap, nAtypes, & |
| 605 |
> |
mpi_logical, MPI_LOR, mpi_comm_world, mpiErrors) |
| 606 |
> |
#endif |
| 607 |
|
end subroutine createSimHasAtype |
| 608 |
< |
|
| 608 |
> |
|
| 609 |
|
subroutine InitializeSimGlobals(thisStat) |
| 610 |
|
integer, intent(out) :: thisStat |
| 611 |
|
integer :: alloc_stat |
