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 |