| 1 |
chuckv |
290 |
!! Fortran interface to C entry plug. |
| 2 |
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| 3 |
mmeineke |
270 |
module simulation |
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gezelter |
325 |
use definitions |
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use neighborLists |
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gezelter |
360 |
use force_globals |
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gezelter |
358 |
use vector_class |
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gezelter |
328 |
use atype_module |
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gezelter |
360 |
use lj |
| 10 |
mmeineke |
270 |
#ifdef IS_MPI |
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use mpiSimulation |
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#endif |
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implicit none |
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PRIVATE |
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mmeineke |
285 |
#define __FORTRAN90 |
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gezelter |
309 |
#include "fSimulation.h" |
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mmeineke |
270 |
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| 20 |
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type (simtype), public :: thisSim |
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gezelter |
325 |
logical, save :: simulation_setup_complete = .false. |
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mmeineke |
270 |
|
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gezelter |
361 |
integer, public, save :: natoms |
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gezelter |
330 |
integer, public, save :: nExcludes_Global = 0 |
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integer, public, save :: nExcludes_Local = 0 |
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gezelter |
360 |
integer, allocatable, dimension(:,:), public :: excludesLocal |
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integer, allocatable, dimension(:), public :: excludesGlobal |
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gezelter |
332 |
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gezelter |
325 |
real(kind=dp), save :: rcut2 = 0.0_DP |
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real(kind=dp), save :: rcut6 = 0.0_DP |
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real(kind=dp), save :: rlist2 = 0.0_DP |
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gezelter |
330 |
real(kind=dp), public, dimension(3), save :: box |
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mmeineke |
270 |
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gezelter |
325 |
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public :: SimulationSetup |
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gezelter |
361 |
public :: getNlocal |
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gezelter |
360 |
public :: setBox |
| 39 |
mmeineke |
367 |
public :: setBox_3d |
| 40 |
mmeineke |
270 |
public :: getBox |
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gezelter |
360 |
public :: setRcut |
| 42 |
mmeineke |
270 |
public :: getRcut |
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public :: getRlist |
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gezelter |
312 |
public :: getRrf |
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public :: getRt |
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gezelter |
329 |
public :: getDielect |
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gezelter |
325 |
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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gezelter |
332 |
public :: SimUsesDirectionalAtoms |
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mmeineke |
285 |
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| 58 |
mmeineke |
270 |
interface getBox |
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module procedure getBox_3d |
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gezelter |
360 |
module procedure getBox_1d |
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mmeineke |
270 |
end interface |
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gezelter |
325 |
|
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gezelter |
360 |
interface setBox |
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module procedure setBox_3d |
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module procedure setBox_1d |
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end interface |
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mmeineke |
270 |
contains |
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gezelter |
325 |
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subroutine SimulationSetup(setThisSim, nComponents, c_idents, & |
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gezelter |
332 |
CnLocalExcludes, CexcludesLocal, CnGlobalExcludes, CexcludesGlobal, & |
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status) |
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chuckv |
290 |
type (simtype) :: setThisSim |
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gezelter |
325 |
integer, intent(inout) :: nComponents |
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integer, dimension(nComponents),intent(inout) :: c_idents |
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gezelter |
332 |
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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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gezelter |
325 |
!! 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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#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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gezelter |
332 |
#endif |
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gezelter |
325 |
|
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simulation_setup_complete = .false. |
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status = 0 |
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gezelter |
312 |
! copy C struct into fortran type |
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chuckv |
290 |
thisSim = setThisSim |
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gezelter |
325 |
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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gezelter |
330 |
box = thisSim%box |
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gezelter |
332 |
nExcludes_Global = CnGlobalExcludes |
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nExcludes_Local = CnLocalExcludes |
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mmeineke |
270 |
|
| 104 |
gezelter |
360 |
call InitializeForceGlobals(natoms, thisStat) |
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gezelter |
332 |
if (thisStat /= 0) then |
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status = -1 |
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return |
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endif |
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gezelter |
360 |
call InitializeSimGlobals(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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gezelter |
325 |
#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 |
| 122 |
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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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| 127 |
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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 |
| 132 |
mmeineke |
270 |
|
| 133 |
gezelter |
325 |
allocate(c_idents_Col(ncol),stat=alloc_stat) |
| 134 |
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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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| 139 |
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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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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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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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!! 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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#else |
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do i = 1, nComponents |
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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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gezelter |
332 |
|
| 176 |
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do i = 1, nExcludes_Local |
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excludesLocal(1,i) = CexcludesLocal(1,i) |
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excludesLocal(2,i) = CexcludesLocal(2,i) |
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enddo |
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gezelter |
325 |
|
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gezelter |
332 |
do i = 1, nExcludes_Global |
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excludesGlobal(i) = CexcludesGlobal(i) |
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enddo |
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gezelter |
325 |
if (status == 0) simulation_setup_complete = .true. |
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gezelter |
332 |
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gezelter |
325 |
end subroutine SimulationSetup |
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gezelter |
360 |
subroutine setBox_3d(new_box_size) |
| 190 |
mmeineke |
270 |
real(kind=dp), dimension(3) :: new_box_size |
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gezelter |
360 |
integer :: smallest, status, i |
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| 193 |
mmeineke |
270 |
thisSim%box = new_box_size |
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gezelter |
330 |
box = thisSim%box |
| 195 |
mmeineke |
270 |
|
| 196 |
gezelter |
360 |
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)) & |
| 201 |
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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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subroutine setBox_1d(dim, new_box_size) |
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integer :: dim, status |
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real(kind=dp) :: new_box_size |
| 208 |
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thisSim%box(dim) = new_box_size |
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box(dim) = thisSim%box(dim) |
| 210 |
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if (thisSim%rcut .gt. 0.5_dp * new_box_size) & |
| 211 |
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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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real(kind = dp) :: new_rcut |
| 216 |
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integer :: myStatus, status |
| 217 |
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thisSim%rcut = new_rcut |
| 218 |
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rcut2 = thisSim%rcut * thisSim%rcut |
| 219 |
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rcut6 = rcut2 * rcut2 * rcut2 |
| 220 |
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myStatus = 0 |
| 221 |
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call LJ_new_rcut(new_rcut, myStatus) |
| 222 |
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if (myStatus .ne. 0) then |
| 223 |
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write(default_error, *) 'LJ module refused our rcut!' |
| 224 |
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status = -1 |
| 225 |
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return |
| 226 |
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endif |
| 227 |
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status = 0 |
| 228 |
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return |
| 229 |
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end subroutine setRcut |
| 230 |
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| 231 |
mmeineke |
270 |
function getBox_3d() result(thisBox) |
| 232 |
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real( kind = dp ), dimension(3) :: thisBox |
| 233 |
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thisBox = thisSim%box |
| 234 |
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end function getBox_3d |
| 235 |
gezelter |
360 |
|
| 236 |
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function getBox_1d(dim) result(thisBox) |
| 237 |
mmeineke |
270 |
integer, intent(in) :: dim |
| 238 |
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real( kind = dp ) :: thisBox |
| 239 |
gezelter |
312 |
|
| 240 |
mmeineke |
270 |
thisBox = thisSim%box(dim) |
| 241 |
gezelter |
360 |
end function getBox_1d |
| 242 |
gezelter |
312 |
|
| 243 |
gezelter |
325 |
subroutine getRcut(thisrcut,rc2,rc6,status) |
| 244 |
mmeineke |
270 |
real( kind = dp ), intent(out) :: thisrcut |
| 245 |
gezelter |
325 |
real( kind = dp ), intent(out), optional :: rc2 |
| 246 |
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real( kind = dp ), intent(out), optional :: rc6 |
| 247 |
mmeineke |
270 |
integer, optional :: status |
| 248 |
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| 249 |
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if (present(status)) status = 0 |
| 250 |
gezelter |
325 |
|
| 251 |
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if (.not.simulation_setup_complete ) then |
| 252 |
mmeineke |
270 |
if (present(status)) status = -1 |
| 253 |
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return |
| 254 |
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end if |
| 255 |
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| 256 |
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thisrcut = thisSim%rcut |
| 257 |
gezelter |
325 |
if(present(rc2)) rc2 = rcut2 |
| 258 |
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if(present(rc6)) rc6 = rcut6 |
| 259 |
mmeineke |
270 |
end subroutine getRcut |
| 260 |
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| 261 |
gezelter |
325 |
subroutine getRlist(thisrlist,rl2,status) |
| 262 |
mmeineke |
270 |
real( kind = dp ), intent(out) :: thisrlist |
| 263 |
gezelter |
325 |
real( kind = dp ), intent(out), optional :: rl2 |
| 264 |
mmeineke |
270 |
|
| 265 |
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integer, optional :: status |
| 266 |
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| 267 |
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if (present(status)) status = 0 |
| 268 |
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| 269 |
gezelter |
325 |
if (.not.simulation_setup_complete ) then |
| 270 |
mmeineke |
270 |
if (present(status)) status = -1 |
| 271 |
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return |
| 272 |
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end if |
| 273 |
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| 274 |
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thisrlist = thisSim%rlist |
| 275 |
gezelter |
325 |
if(present(rl2)) rl2 = rlist2 |
| 276 |
gezelter |
312 |
end subroutine getRlist |
| 277 |
mmeineke |
270 |
|
| 278 |
gezelter |
312 |
function getRrf() result(rrf) |
| 279 |
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real( kind = dp ) :: rrf |
| 280 |
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rrf = thisSim%rrf |
| 281 |
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end function getRrf |
| 282 |
mmeineke |
270 |
|
| 283 |
gezelter |
312 |
function getRt() result(rt) |
| 284 |
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real( kind = dp ) :: rt |
| 285 |
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rt = thisSim%rt |
| 286 |
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end function getRt |
| 287 |
gezelter |
329 |
|
| 288 |
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function getDielect() result(dielect) |
| 289 |
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real( kind = dp ) :: dielect |
| 290 |
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dielect = thisSim%dielect |
| 291 |
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end function getDielect |
| 292 |
gezelter |
360 |
|
| 293 |
gezelter |
325 |
function SimUsesPBC() result(doesit) |
| 294 |
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logical :: doesit |
| 295 |
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doesit = thisSim%SIM_uses_PBC |
| 296 |
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end function SimUsesPBC |
| 297 |
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| 298 |
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function SimUsesLJ() result(doesit) |
| 299 |
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logical :: doesit |
| 300 |
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doesit = thisSim%SIM_uses_LJ |
| 301 |
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end function SimUsesLJ |
| 302 |
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| 303 |
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function SimUsesSticky() result(doesit) |
| 304 |
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logical :: doesit |
| 305 |
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doesit = thisSim%SIM_uses_sticky |
| 306 |
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end function SimUsesSticky |
| 307 |
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| 308 |
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function SimUsesDipoles() result(doesit) |
| 309 |
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logical :: doesit |
| 310 |
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doesit = thisSim%SIM_uses_dipoles |
| 311 |
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end function SimUsesDipoles |
| 312 |
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| 313 |
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function SimUsesRF() result(doesit) |
| 314 |
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logical :: doesit |
| 315 |
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doesit = thisSim%SIM_uses_RF |
| 316 |
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end function SimUsesRF |
| 317 |
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| 318 |
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function SimUsesGB() result(doesit) |
| 319 |
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logical :: doesit |
| 320 |
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doesit = thisSim%SIM_uses_GB |
| 321 |
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end function SimUsesGB |
| 322 |
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| 323 |
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function SimUsesEAM() result(doesit) |
| 324 |
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logical :: doesit |
| 325 |
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doesit = thisSim%SIM_uses_EAM |
| 326 |
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end function SimUsesEAM |
| 327 |
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| 328 |
gezelter |
329 |
function SimUsesDirectionalAtoms() result(doesit) |
| 329 |
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logical :: doesit |
| 330 |
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doesit = thisSim%SIM_uses_dipoles .or. thisSim%SIM_uses_sticky .or. & |
| 331 |
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thisSim%SIM_uses_GB .or. thisSim%SIM_uses_RF |
| 332 |
gezelter |
330 |
end function SimUsesDirectionalAtoms |
| 333 |
gezelter |
329 |
|
| 334 |
gezelter |
325 |
function SimRequiresPrepairCalc() result(doesit) |
| 335 |
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logical :: doesit |
| 336 |
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doesit = thisSim%SIM_uses_EAM |
| 337 |
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end function SimRequiresPrepairCalc |
| 338 |
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| 339 |
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function SimRequiresPostpairCalc() result(doesit) |
| 340 |
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logical :: doesit |
| 341 |
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doesit = thisSim%SIM_uses_RF |
| 342 |
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end function SimRequiresPostpairCalc |
| 343 |
gezelter |
312 |
|
| 344 |
gezelter |
360 |
subroutine InitializeSimGlobals(thisStat) |
| 345 |
gezelter |
325 |
integer, intent(out) :: thisStat |
| 346 |
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integer :: alloc_stat |
| 347 |
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| 348 |
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thisStat = 0 |
| 349 |
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| 350 |
gezelter |
360 |
call FreeSimGlobals() |
| 351 |
gezelter |
325 |
|
| 352 |
gezelter |
360 |
allocate(excludesLocal(2,nExcludes_Local), stat=alloc_stat) |
| 353 |
gezelter |
325 |
if (alloc_stat /= 0 ) then |
| 354 |
gezelter |
332 |
thisStat = -1 |
| 355 |
gezelter |
325 |
return |
| 356 |
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endif |
| 357 |
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| 358 |
gezelter |
360 |
allocate(excludesGlobal(nExcludes_Global), stat=alloc_stat) |
| 359 |
gezelter |
325 |
if (alloc_stat /= 0 ) then |
| 360 |
gezelter |
332 |
thisStat = -1 |
| 361 |
gezelter |
325 |
return |
| 362 |
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endif |
| 363 |
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| 364 |
gezelter |
360 |
end subroutine InitializeSimGlobals |
| 365 |
gezelter |
312 |
|
| 366 |
gezelter |
360 |
subroutine FreeSimGlobals() |
| 367 |
gezelter |
325 |
|
| 368 |
|
|
!We free in the opposite order in which we allocate in. |
| 369 |
gezelter |
332 |
|
| 370 |
|
|
if (allocated(excludesGlobal)) deallocate(excludesGlobal) |
| 371 |
|
|
if (allocated(excludesLocal)) deallocate(excludesLocal) |
| 372 |
gezelter |
360 |
|
| 373 |
|
|
end subroutine FreeSimGlobals |
| 374 |
gezelter |
361 |
|
| 375 |
|
|
pure function getNlocal() result(nlocal) |
| 376 |
|
|
integer :: nlocal |
| 377 |
|
|
nlocal = natoms |
| 378 |
|
|
end function getNlocal |
| 379 |
|
|
|
| 380 |
gezelter |
309 |
|
| 381 |
mmeineke |
270 |
end module simulation |
