| 1 |
!! Fortran interface to C entry plug. |
| 2 |
|
| 3 |
module simulation |
| 4 |
use definitions |
| 5 |
use neighborLists |
| 6 |
use atype_module |
| 7 |
#ifdef IS_MPI |
| 8 |
use mpiSimulation |
| 9 |
#endif |
| 10 |
|
| 11 |
implicit none |
| 12 |
PRIVATE |
| 13 |
|
| 14 |
#define __FORTRAN90 |
| 15 |
#include "fSimulation.h" |
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|
| 17 |
type (simtype), public :: thisSim |
| 18 |
|
| 19 |
logical, save :: simulation_setup_complete = .false. |
| 20 |
|
| 21 |
integer :: natoms |
| 22 |
real(kind=dp), save :: rcut2 = 0.0_DP |
| 23 |
real(kind=dp), save :: rcut6 = 0.0_DP |
| 24 |
real(kind=dp), save :: rlist2 = 0.0_DP |
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|
| 26 |
#ifdef IS_MPI |
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real( kind = dp ), allocatable, dimension(:,:), public :: q_Row |
| 28 |
real( kind = dp ), allocatable, dimension(:,:), public :: q_Col |
| 29 |
real( kind = dp ), allocatable, dimension(:,:), public :: u_l_Row |
| 30 |
real( kind = dp ), allocatable, dimension(:,:), public :: u_l_Col |
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real( kind = dp ), allocatable, dimension(:,:), public :: A_Row |
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real( kind = dp ), allocatable, dimension(:,:), public :: A_Col |
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|
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real( kind = dp ), allocatable, dimension(:), public :: pot_Row |
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real( kind = dp ), allocatable, dimension(:), public :: pot_Col |
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real( kind = dp ), allocatable, dimension(:), public :: pot_Temp |
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real( kind = dp ), allocatable, dimension(:,:), public :: f_Row |
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real( kind = dp ), allocatable, dimension(:,:), public :: f_Col |
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real( kind = dp ), allocatable, dimension(:,:), public :: f_Temp |
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real( kind = dp ), allocatable, dimension(:,:), public :: t_Row |
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real( kind = dp ), allocatable, dimension(:,:), public :: t_Col |
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real( kind = dp ), allocatable, dimension(:,:), public :: t_Temp |
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integer, allocatable, dimension(:), public :: atid_Row |
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integer, allocatable, dimension(:), public :: atid_Col |
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#else |
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integer, allocatable, dimension(:), public :: atid |
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#endif |
| 48 |
|
| 49 |
public :: SimulationSetup |
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public :: getBox |
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public :: getRcut |
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public :: getRlist |
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public :: getRrf |
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public :: getRt |
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public :: getNlocal |
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public :: SimUsesPBC |
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public :: SimUsesLJ |
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public :: SimUsesDipoles |
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public :: SimUsesSticky |
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public :: SimUsesRF |
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public :: SimUsesGB |
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public :: SimUsesEAM |
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public :: SimRequiresPrepairCalc |
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public :: SimRequiresPostpairCalc |
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|
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interface getBox |
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module procedure getBox_3d |
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module procedure getBox_dim |
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end interface |
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|
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contains |
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|
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subroutine SimulationSetup(setThisSim, nComponents, c_idents, & |
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nExcludes_local, excludesLocal, nExcludes_global, excludesGlobal, & |
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status) |
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|
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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 :: nExcludes_local |
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integer, dimension(nExcludes_local),intent(inout) :: excludesLocal |
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integer :: nExcludes_global |
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integer, dimension(nExcludes_global),intent(inout) :: excludesGlobal |
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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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|
| 88 |
#ifdef IS_MPI |
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integer, allocatable, dimension(:) :: c_idents_Row |
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integer, allocatable, dimension(:) :: c_idents_Col |
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integer :: nrow |
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integer :: ncol |
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#endif |
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|
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simulation_setup_complete = .false. |
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status = 0 |
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|
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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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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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|
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#ifdef IS_MPI |
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! We can only set up forces if mpiSimulation has been setup. |
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if (.not. isMPISimSet()) then |
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write(default_error,*) "MPI is not set" |
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status = -1 |
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return |
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endif |
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nrow = getNrow(plan_row) |
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ncol = getNcol(plan_col) |
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mynode = getMyNode() |
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|
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allocate(c_idents_Row(nrow),stat=alloc_stat) |
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if (alloc_stat /= 0 ) then |
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status = -1 |
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return |
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endif |
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|
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allocate(c_idents_Col(ncol),stat=alloc_stat) |
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if (alloc_stat /= 0 ) then |
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status = -1 |
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return |
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endif |
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|
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call gather(c_idents, c_idents_Row, plan_row) |
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call gather(c_idents, c_idents_Col, plan_col) |
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|
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allocate(atid_Row(nrow),stat=alloc_stat) |
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if (alloc_stat /= 0 ) then |
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status = -1 |
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return |
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endif |
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|
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allocate(atid_Col(ncol),stat=alloc_stat) |
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if (alloc_stat /= 0 ) then |
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status = -1 |
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return |
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endif |
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|
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do i = 1, nrow |
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me = getFirstMatchingElement(atypes, "c_ident", c_idents_Row(i)) |
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atid_Row(i) = me |
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enddo |
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|
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do i = 1, ncol |
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me = getFirstMatchingElement(atypes, "c_ident", c_idents_Col(i)) |
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atid_Col(i) = me |
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enddo |
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|
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!! free temporary ident arrays |
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if (allocated(c_idents_Col)) then |
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deallocate(c_idents_Col) |
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end if |
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if (allocated(c_idents_Row)) then |
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deallocate(c_idents_Row) |
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endif |
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|
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#else |
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do i = 1, nComponents |
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|
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me = getFirstMatchingElement(atypes, "c_ident", c_idents(i)) |
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atid(i) = me |
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|
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enddo |
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#endif |
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|
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call setupGlobals(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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|
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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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|
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if (status == 0) simulation_setup_complete = .true. |
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|
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end subroutine SimulationSetup |
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|
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subroutine change_box_size(new_box_size) |
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real(kind=dp), dimension(3) :: new_box_size |
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thisSim%box = new_box_size |
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end subroutine change_box_size |
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|
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function getBox_3d() result(thisBox) |
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real( kind = dp ), dimension(3) :: thisBox |
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thisBox = thisSim%box |
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end function getBox_3d |
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|
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function getBox_dim(dim) result(thisBox) |
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integer, intent(in) :: dim |
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real( kind = dp ) :: thisBox |
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|
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thisBox = thisSim%box(dim) |
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end function getBox_dim |
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|
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subroutine getRcut(thisrcut,rc2,rc6,status) |
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real( kind = dp ), intent(out) :: thisrcut |
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real( kind = dp ), intent(out), optional :: rc2 |
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real( kind = dp ), intent(out), optional :: rc6 |
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integer, optional :: status |
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|
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if (present(status)) status = 0 |
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|
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if (.not.simulation_setup_complete ) then |
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if (present(status)) status = -1 |
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return |
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end if |
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|
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thisrcut = thisSim%rcut |
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if(present(rc2)) rc2 = rcut2 |
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if(present(rc6)) rc6 = rcut6 |
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end subroutine getRcut |
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|
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subroutine getRlist(thisrlist,rl2,status) |
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real( kind = dp ), intent(out) :: thisrlist |
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real( kind = dp ), intent(out), optional :: rl2 |
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|
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integer, optional :: status |
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|
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if (present(status)) status = 0 |
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|
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if (.not.simulation_setup_complete ) then |
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if (present(status)) status = -1 |
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return |
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end if |
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|
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thisrlist = thisSim%rlist |
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if(present(rl2)) rl2 = rlist2 |
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end subroutine getRlist |
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|
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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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end function getRrf |
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|
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function getRt() result(rt) |
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real( kind = dp ) :: rt |
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rt = thisSim%rt |
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end function getRt |
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|
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pure function getNlocal() result(nlocal) |
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integer :: nlocal |
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nlocal = natoms |
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end function getNlocal |
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|
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function SimUsesPBC() result(doesit) |
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logical :: doesit |
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doesit = thisSim%SIM_uses_PBC |
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end function SimUsesPBC |
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|
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function SimUsesLJ() result(doesit) |
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logical :: doesit |
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doesit = thisSim%SIM_uses_LJ |
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end function SimUsesLJ |
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|
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function SimUsesSticky() result(doesit) |
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logical :: doesit |
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doesit = thisSim%SIM_uses_sticky |
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end function SimUsesSticky |
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|
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function SimUsesDipoles() result(doesit) |
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logical :: doesit |
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doesit = thisSim%SIM_uses_dipoles |
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end function SimUsesDipoles |
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|
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function SimUsesRF() result(doesit) |
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logical :: doesit |
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doesit = thisSim%SIM_uses_RF |
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end function SimUsesRF |
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|
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function SimUsesGB() result(doesit) |
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logical :: doesit |
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doesit = thisSim%SIM_uses_GB |
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end function SimUsesGB |
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|
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function SimUsesEAM() result(doesit) |
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logical :: doesit |
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doesit = thisSim%SIM_uses_EAM |
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end function SimUsesEAM |
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|
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function SimRequiresPrepairCalc() result(doesit) |
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logical :: doesit |
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doesit = thisSim%SIM_uses_EAM |
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end function SimRequiresPrepairCalc |
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|
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function SimRequiresPostpairCalc() result(doesit) |
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logical :: doesit |
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doesit = thisSim%SIM_uses_RF |
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end function SimRequiresPostpairCalc |
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|
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subroutine setupGlobals(thisStat) |
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integer, intent(out) :: thisStat |
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integer :: nrow |
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integer :: ncol |
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integer :: nlocal |
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integer :: ndim = 3 |
| 305 |
integer :: alloc_stat |
| 306 |
|
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thisStat = 0 |
| 308 |
|
| 309 |
#ifdef IS_MPI |
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nrow = getNrow(plan_row) |
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ncol = getNcol(plan_col) |
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#endif |
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nlocal = getNlocal() |
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|
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call freeGlobals() |
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|
| 317 |
#ifdef IS_MPI |
| 318 |
|
| 319 |
allocate(q_Row(ndim,nrow),stat=alloc_stat) |
| 320 |
if (alloc_stat /= 0 ) then |
| 321 |
thisStat = 0 |
| 322 |
return |
| 323 |
endif |
| 324 |
|
| 325 |
allocate(q_Col(ndim,ncol),stat=alloc_stat) |
| 326 |
if (alloc_stat /= 0 ) then |
| 327 |
thisStat = 0 |
| 328 |
return |
| 329 |
endif |
| 330 |
|
| 331 |
allocate(u_l_Row(ndim,nrow),stat=alloc_stat) |
| 332 |
if (alloc_stat /= 0 ) then |
| 333 |
thisStat = 0 |
| 334 |
return |
| 335 |
endif |
| 336 |
|
| 337 |
allocate(u_l_Col(ndim,ncol),stat=alloc_stat) |
| 338 |
if (alloc_stat /= 0 ) then |
| 339 |
thisStat = 0 |
| 340 |
return |
| 341 |
endif |
| 342 |
|
| 343 |
allocate(A_row(9,nrow),stat=alloc_stat) |
| 344 |
if (alloc_stat /= 0 ) then |
| 345 |
thisStat = 0 |
| 346 |
return |
| 347 |
endif |
| 348 |
|
| 349 |
allocate(A_Col(9,ncol),stat=alloc_stat) |
| 350 |
if (alloc_stat /= 0 ) then |
| 351 |
thisStat = 0 |
| 352 |
return |
| 353 |
endif |
| 354 |
|
| 355 |
allocate(pot_row(nrow),stat=alloc_stat) |
| 356 |
if (alloc_stat /= 0 ) then |
| 357 |
thisStat = 0 |
| 358 |
return |
| 359 |
endif |
| 360 |
|
| 361 |
allocate(pot_Col(ncol),stat=alloc_stat) |
| 362 |
if (alloc_stat /= 0 ) then |
| 363 |
thisStat = 0 |
| 364 |
return |
| 365 |
endif |
| 366 |
|
| 367 |
allocate(pot_Temp(nlocal),stat=alloc_stat) |
| 368 |
if (alloc_stat /= 0 ) then |
| 369 |
thisStat = 0 |
| 370 |
return |
| 371 |
endif |
| 372 |
|
| 373 |
allocate(f_Row(ndim,nrow),stat=alloc_stat) |
| 374 |
if (alloc_stat /= 0 ) then |
| 375 |
thisStat = 0 |
| 376 |
return |
| 377 |
endif |
| 378 |
|
| 379 |
allocate(f_Col(ndim,ncol),stat=alloc_stat) |
| 380 |
if (alloc_stat /= 0 ) then |
| 381 |
thisStat = 0 |
| 382 |
return |
| 383 |
endif |
| 384 |
|
| 385 |
allocate(f_Temp(ndim,nlocal),stat=alloc_stat) |
| 386 |
if (alloc_stat /= 0 ) then |
| 387 |
thisStat = 0 |
| 388 |
return |
| 389 |
endif |
| 390 |
|
| 391 |
allocate(t_Row(ndim,nrow),stat=alloc_stat) |
| 392 |
if (alloc_stat /= 0 ) then |
| 393 |
thisStat = 0 |
| 394 |
return |
| 395 |
endif |
| 396 |
|
| 397 |
allocate(t_Col(ndim,ncol),stat=alloc_stat) |
| 398 |
if (alloc_stat /= 0 ) then |
| 399 |
thisStat = 0 |
| 400 |
return |
| 401 |
endif |
| 402 |
|
| 403 |
allocate(t_temp(ndim,nlocal),stat=alloc_stat) |
| 404 |
if (alloc_stat /= 0 ) then |
| 405 |
thisStat = 0 |
| 406 |
return |
| 407 |
endif |
| 408 |
|
| 409 |
allocate(atid_Row(nrow),stat=alloc_stat) |
| 410 |
if (alloc_stat /= 0 ) then |
| 411 |
thisStat = 0 |
| 412 |
return |
| 413 |
endif |
| 414 |
|
| 415 |
allocate(atid_Col(ncol),stat=alloc_stat) |
| 416 |
if (alloc_stat /= 0 ) then |
| 417 |
thisStat = 0 |
| 418 |
return |
| 419 |
endif |
| 420 |
|
| 421 |
#else |
| 422 |
|
| 423 |
allocate(atid(nlocal),stat=alloc_stat) |
| 424 |
if (alloc_stat /= 0 ) then |
| 425 |
thisStat = 0 |
| 426 |
return |
| 427 |
end if |
| 428 |
|
| 429 |
#endif |
| 430 |
|
| 431 |
end subroutine setupGlobals |
| 432 |
|
| 433 |
subroutine freeGlobals() |
| 434 |
|
| 435 |
!We free in the opposite order in which we allocate in. |
| 436 |
#ifdef IS_MPI |
| 437 |
|
| 438 |
if (allocated(atid_Col)) deallocate(atid_Col) |
| 439 |
if (allocated(atid_Row)) deallocate(atid_Row) |
| 440 |
if (allocated(t_Temp)) deallocate(t_Temp) |
| 441 |
if (allocated(t_Col)) deallocate(t_Col) |
| 442 |
if (allocated(t_Row)) deallocate(t_Row) |
| 443 |
if (allocated(f_Temp)) deallocate(f_Temp) |
| 444 |
if (allocated(f_Col)) deallocate(f_Col) |
| 445 |
if (allocated(f_Row)) deallocate(f_Row) |
| 446 |
if (allocated(pot_Temp)) deallocate(pot_Temp) |
| 447 |
if (allocated(pot_Col)) deallocate(pot_Col) |
| 448 |
if (allocated(pot_Row)) deallocate(pot_Row) |
| 449 |
if (allocated(A_Col)) deallocate(A_Col) |
| 450 |
if (allocated(A_Row)) deallocate(A_Row) |
| 451 |
if (allocated(u_l_Col)) deallocate(u_l_Col) |
| 452 |
if (allocated(u_l_Row)) deallocate(u_l_Row) |
| 453 |
if (allocated(q_Col)) deallocate(q_Col) |
| 454 |
if (allocated(q_Row)) deallocate(q_Row) |
| 455 |
|
| 456 |
#else |
| 457 |
|
| 458 |
if (allocated(atid)) deallocate(atid) |
| 459 |
|
| 460 |
#endif |
| 461 |
|
| 462 |
end subroutine freeGlobals |
| 463 |
|
| 464 |
end module simulation |
