| 58 |
|
#define __FORTRAN90 |
| 59 |
|
#include "brains/fSimulation.h" |
| 60 |
|
#include "UseTheForce/fSwitchingFunction.h" |
| 61 |
+ |
#include "UseTheForce/DarkSide/fElectrostaticSummationMethod.h" |
| 62 |
|
|
| 63 |
|
type (simtype), public, save :: thisSim |
| 64 |
|
|
| 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 |
|
|
| 564 |
|
logical :: doesit |
| 565 |
|
doesit = thisSim%SIM_uses_EAM |
| 566 |
|
end function SimRequiresPrepairCalc |
| 567 |
< |
|
| 567 |
> |
|
| 568 |
|
function SimRequiresPostpairCalc() result(doesit) |
| 569 |
|
logical :: doesit |
| 570 |
|
doesit = thisSim%SIM_uses_RF |
| 571 |
|
end function SimRequiresPostpairCalc |
| 572 |
|
|
| 573 |
< |
! Function returns true if the simulation has this atype |
| 573 |
> |
! Function returns true if the simulation has this atype |
| 574 |
|
function SimHasAtype(thisAtype) result(doesit) |
| 575 |
|
logical :: doesit |
| 576 |
|
integer :: thisAtype |
| 599 |
|
end if |
| 600 |
|
SimHasAtypeMap = .false. |
| 601 |
|
end if |
| 602 |
< |
! Loop through the local atoms and grab the atypes present |
| 602 |
> |
|
| 603 |
> |
! Loop through the local atoms and grab the atypes present |
| 604 |
|
do me_i = 1,nLocal |
| 605 |
|
SimHasAtypeMap(atid(me_i)) = .true. |
| 606 |
|
end do |
| 607 |
< |
! For MPI, we need to know all possible atypes present in simulation on all |
| 608 |
< |
! processors. Use LOR operation to set map. |
| 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, mpi_logical, & |
| 611 |
< |
MPI_LOR, mpi_comm_world, mpiErrors) |
| 612 |
< |
#endif |
| 613 |
< |
|
| 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 |
< |
|
| 623 |
> |
|
| 624 |
|
subroutine InitializeSimGlobals(thisStat) |
| 625 |
|
integer, intent(out) :: thisStat |
| 626 |
|
integer :: alloc_stat |
