| 84 |
|
real(kind=dp), allocatable, dimension(:), public :: mfactLocal |
| 85 |
|
|
| 86 |
|
logical, allocatable, dimension(:) :: simHasAtypeMap |
| 87 |
+ |
#ifdef IS_MPI |
| 88 |
+ |
logical, allocatable, dimension(:) :: simHasAtypeMapTemp |
| 89 |
+ |
#endif |
| 90 |
+ |
|
| 91 |
|
real(kind=dp), public, dimension(3,3), save :: Hmat, HmatInv |
| 92 |
|
logical, public, save :: boxIsOrthorhombic |
| 93 |
|
|
| 599 |
|
end if |
| 600 |
|
SimHasAtypeMap = .false. |
| 601 |
|
end if |
| 602 |
+ |
|
| 603 |
|
! Loop through the local atoms and grab the atypes present |
| 604 |
|
do me_i = 1,nLocal |
| 605 |
|
SimHasAtypeMap(atid(me_i)) = .true. |
| 607 |
|
! For MPI, we need to know all possible atypes present in |
| 608 |
|
! simulation on all processors. Use LOR operation to set map. |
| 609 |
|
#ifdef IS_MPI |
| 610 |
< |
call mpi_allreduce(SimHasAtypeMap, SimHasAtypeMap, nAtypes, & |
| 610 |
> |
if (.not.allocated(SimHasAtypeMapTemp)) then |
| 611 |
> |
allocate(SimHasAtypeMapTemp(nAtypes),stat=alloc_stat) |
| 612 |
> |
if (alloc_stat /= 0 ) then |
| 613 |
> |
status = -1 |
| 614 |
> |
return |
| 615 |
> |
end if |
| 616 |
> |
end if |
| 617 |
> |
call mpi_allreduce(SimHasAtypeMap, SimHasAtypeMaptemp, nAtypes, & |
| 618 |
|
mpi_logical, MPI_LOR, mpi_comm_world, mpiErrors) |
| 619 |
+ |
simHasAtypeMap = simHasAtypeMapTemp |
| 620 |
+ |
deallocate(simHasAtypeMapTemp) |
| 621 |
|
#endif |
| 622 |
|
end subroutine createSimHasAtype |
| 623 |
|
|
