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use force_globals |
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use vector_class |
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use atype_module |
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use lj |
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#ifdef IS_MPI |
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use mpiSimulation |
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#endif |
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integer, public, save :: nExcludes_Local = 0 |
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integer, allocatable, dimension(:,:), public :: excludesLocal |
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integer, allocatable, dimension(:), public :: excludesGlobal |
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integer, allocatable, dimension(:), public :: molMembershipList |
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real(kind=dp), save :: rcut2 = 0.0_DP |
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real(kind=dp), save :: rcut6 = 0.0_DP |
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contains |
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< |
subroutine SimulationSetup(setThisSim, nComponents, c_idents, & |
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> |
subroutine SimulationSetup(setThisSim, nGlobal, nLocal, c_idents, & |
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CnLocalExcludes, CexcludesLocal, CnGlobalExcludes, CexcludesGlobal, & |
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CmolMembership, & |
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status) |
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type (simtype) :: setThisSim |
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integer, intent(inout) :: nComponents |
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integer, dimension(nComponents),intent(inout) :: c_idents |
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integer, intent(inout) :: nGlobal, nLocal |
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integer, dimension(nLocal),intent(inout) :: c_idents |
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integer :: CnLocalExcludes |
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integer, dimension(2,CnLocalExcludes), intent(in) :: CexcludesLocal |
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integer :: CnGlobalExcludes |
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integer, dimension(CnGlobalExcludes), intent(in) :: CexcludesGlobal |
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integer, dimension(nGlobal),intent(in) :: CmolMembership |
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!! Result status, success = 0, status = -1 |
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integer, intent(out) :: status |
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integer :: i, me, thisStat, alloc_stat, myNode |
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! copy C struct into fortran type |
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thisSim = setThisSim |
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natoms = nComponents |
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natoms = nLocal |
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rcut2 = thisSim%rcut * thisSim%rcut |
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rcut6 = rcut2 * rcut2 * rcut2 |
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rlist2 = thisSim%rlist * thisSim%rlist |
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call InitializeForceGlobals(natoms, thisStat) |
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if (thisStat /= 0) then |
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write(default_error,*) "SimSetup: InitializeForceGlobals error" |
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status = -1 |
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return |
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endif |
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call InitializeSimGlobals(thisStat) |
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if (thisStat /= 0) then |
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write(default_error,*) "SimSetup: InitializeSimGlobals error" |
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status = -1 |
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return |
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endif |
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endif |
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#else |
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do i = 1, nComponents |
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do i = 1, nLocal |
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me = getFirstMatchingElement(atypes, "c_ident", c_idents(i)) |
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atid(i) = me |
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enddo |
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#endif |
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!! Create neighbor lists |
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call expandNeighborList(nComponents, thisStat) |
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if (thisStat /= 0) then |
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status = -1 |
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return |
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endif |
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do i = 1, nExcludes_Local |
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do i = 1, nExcludes_Global |
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excludesGlobal(i) = CexcludesGlobal(i) |
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enddo |
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< |
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> |
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> |
do i = 1, nGlobal |
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> |
molMemberShipList(i) = CmolMembership(i) |
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> |
! write(0,*) 'molMembershipList(',i,') = ', molMemberShipList(i) |
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> |
enddo |
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> |
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if (status == 0) simulation_setup_complete = .true. |
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end subroutine SimulationSetup |
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thisSim%box = new_box_size |
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box = thisSim%box |
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smallest = 1 |
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do i = 2, 3 |
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if (new_box_size(i) .lt. new_box_size(smallest)) smallest = i |
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end do |
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if (thisSim%rcut .gt. 0.5_dp * new_box_size(smallest)) & |
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call setRcut(0.5_dp * new_box_size(smallest), status) |
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return |
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end subroutine setBox_3d |
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real(kind=dp) :: new_box_size |
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thisSim%box(dim) = new_box_size |
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box(dim) = thisSim%box(dim) |
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if (thisSim%rcut .gt. 0.5_dp * new_box_size) & |
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call setRcut(0.5_dp * new_box_size, status) |
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end subroutine setBox_1d |
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subroutine setRcut(new_rcut, status) |
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thisSim%rcut = new_rcut |
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rcut2 = thisSim%rcut * thisSim%rcut |
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rcut6 = rcut2 * rcut2 * rcut2 |
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myStatus = 0 |
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call LJ_new_rcut(new_rcut, myStatus) |
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if (myStatus .ne. 0) then |
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write(default_error, *) 'LJ module refused our rcut!' |
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status = -1 |
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return |
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endif |
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status = 0 |
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return |
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end subroutine setRcut |
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function getRrf() result(rrf) |
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real( kind = dp ) :: rrf |
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rrf = thisSim%rrf |
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+ |
write(*,*) 'getRrf = ', rrf, thisSim%rrf |
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end function getRrf |
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function getRt() result(rt) |
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thisStat = -1 |
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return |
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endif |
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+ |
|
| 356 |
+ |
allocate(molMembershipList(getNlocal()), stat=alloc_stat) |
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+ |
if (alloc_stat /= 0 ) then |
| 358 |
+ |
thisStat = -1 |
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+ |
return |
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+ |
endif |
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| 362 |
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end subroutine InitializeSimGlobals |
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subroutine FreeSimGlobals() |
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!We free in the opposite order in which we allocate in. |
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< |
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> |
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| 368 |
> |
if (allocated(molMembershipList)) deallocate(molMembershipList) |
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if (allocated(excludesGlobal)) deallocate(excludesGlobal) |
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if (allocated(excludesLocal)) deallocate(excludesLocal) |
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