| 58 |
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#define __FORTRAN90 |
| 59 |
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#include "brains/fSimulation.h" |
| 60 |
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#include "UseTheForce/fSwitchingFunction.h" |
| 61 |
+ |
#include "UseTheForce/DarkSide/fElectrostaticSummationMethod.h" |
| 62 |
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|
| 63 |
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type (simtype), public, save :: thisSim |
| 64 |
|
|
| 84 |
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real(kind=dp), allocatable, dimension(:), public :: mfactLocal |
| 85 |
|
|
| 86 |
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logical, allocatable, dimension(:) :: simHasAtypeMap |
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+ |
#ifdef IS_MPI |
| 88 |
+ |
logical, allocatable, dimension(:) :: simHasAtypeMapTemp |
| 89 |
+ |
#endif |
| 90 |
+ |
|
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real(kind=dp), public, dimension(3,3), save :: Hmat, HmatInv |
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logical, public, save :: boxIsOrthorhombic |
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|
| 599 |
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end if |
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SimHasAtypeMap = .false. |
| 601 |
|
end if |
| 602 |
+ |
|
| 603 |
|
! Loop through the local atoms and grab the atypes present |
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do me_i = 1,nLocal |
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SimHasAtypeMap(atid(me_i)) = .true. |
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! For MPI, we need to know all possible atypes present in |
| 608 |
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! simulation on all processors. Use LOR operation to set map. |
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#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 |
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mpi_logical, MPI_LOR, mpi_comm_world, mpiErrors) |
| 619 |
+ |
simHasAtypeMap = simHasAtypeMapTemp |
| 620 |
+ |
deallocate(simHasAtypeMapTemp) |
| 621 |
|
#endif |
| 622 |
|
end subroutine createSimHasAtype |
| 623 |
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|
