1 |
mmeineke |
377 |
!! Fortran interface to C entry plug. |
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module simulation |
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use definitions |
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use neighborLists |
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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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gezelter |
1150 |
use switcheroo |
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mmeineke |
377 |
#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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#define __FORTRAN90 |
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#include "fSimulation.h" |
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gezelter |
1150 |
#include "fSwitchingFunction.h" |
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mmeineke |
377 |
|
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gezelter |
747 |
type (simtype), public, save :: thisSim |
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mmeineke |
377 |
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logical, save :: simulation_setup_complete = .false. |
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mmeineke |
491 |
integer, public, save :: nLocal, nGlobal |
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gezelter |
1150 |
integer, public, save :: nGroup, nGroupGlobal |
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mmeineke |
377 |
integer, public, save :: nExcludes_Global = 0 |
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integer, public, save :: nExcludes_Local = 0 |
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integer, allocatable, dimension(:,:), public :: excludesLocal |
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gezelter |
1183 |
integer, allocatable, dimension(:), public :: excludesGlobal |
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integer, allocatable, dimension(:), public :: molMembershipList |
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integer, allocatable, dimension(:), public :: groupList |
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integer, allocatable, dimension(:), public :: groupStart |
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integer, allocatable, dimension(:), public :: nSkipsForAtom |
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integer, allocatable, dimension(:,:), public :: skipsForAtom |
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gezelter |
1150 |
real(kind=dp), allocatable, dimension(:), public :: mfact |
37 |
mmeineke |
377 |
|
38 |
mmeineke |
569 |
real(kind=dp), public, dimension(3,3), save :: Hmat, HmatInv |
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gezelter |
570 |
logical, public, save :: boxIsOrthorhombic |
40 |
mmeineke |
377 |
|
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public :: SimulationSetup |
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public :: getNlocal |
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public :: setBox |
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public :: getDielect |
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public :: SimUsesPBC |
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public :: SimUsesLJ |
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gezelter |
941 |
public :: SimUsesCharges |
48 |
mmeineke |
377 |
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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public :: SimUsesDirectionalAtoms |
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contains |
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59 |
mmeineke |
491 |
subroutine SimulationSetup(setThisSim, CnGlobal, CnLocal, c_idents, & |
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gezelter |
483 |
CnLocalExcludes, CexcludesLocal, CnGlobalExcludes, CexcludesGlobal, & |
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gezelter |
1150 |
CmolMembership, Cmfact, CnGroup, CgroupList, CgroupStart, & |
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mmeineke |
377 |
status) |
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type (simtype) :: setThisSim |
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mmeineke |
491 |
integer, intent(inout) :: CnGlobal, CnLocal |
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integer, dimension(CnLocal),intent(inout) :: c_idents |
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mmeineke |
377 |
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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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mmeineke |
491 |
integer, dimension(CnGlobal),intent(in) :: CmolMembership |
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mmeineke |
377 |
!! Result status, success = 0, status = -1 |
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integer, intent(out) :: status |
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gezelter |
1183 |
integer :: i, j, me, thisStat, alloc_stat, myNode, id1, id2 |
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gezelter |
1150 |
integer :: gStart, gEnd, groupSize, biggestGroupSize, ia |
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tim |
1144 |
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!! mass factors used for molecular cutoffs |
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gezelter |
1150 |
real ( kind = dp ), dimension(CnLocal) :: Cmfact |
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integer, intent(in):: CnGroup |
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integer, dimension(CnLocal),intent(in) :: CgroupList |
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integer, dimension(CnGroup),intent(in) :: CgroupStart |
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gezelter |
1183 |
integer :: maxSkipsForAtom |
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tim |
1144 |
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mmeineke |
377 |
#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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simulation_setup_complete = .false. |
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status = 0 |
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! copy C struct into fortran type |
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mmeineke |
491 |
|
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nLocal = CnLocal |
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nGlobal = CnGlobal |
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gezelter |
1150 |
nGroup = CnGroup |
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mmeineke |
491 |
|
101 |
mmeineke |
377 |
thisSim = setThisSim |
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mmeineke |
620 |
|
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mmeineke |
377 |
nExcludes_Global = CnGlobalExcludes |
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nExcludes_Local = CnLocalExcludes |
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mmeineke |
491 |
call InitializeForceGlobals(nLocal, thisStat) |
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mmeineke |
377 |
if (thisStat /= 0) then |
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chuckv |
480 |
write(default_error,*) "SimSetup: InitializeForceGlobals error" |
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mmeineke |
377 |
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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chuckv |
480 |
write(default_error,*) "SimSetup: InitializeSimGlobals error" |
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mmeineke |
377 |
status = -1 |
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return |
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endif |
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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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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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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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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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164 |
chuckv |
648 |
#endif |
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! We build the local atid's for both mpi and nonmpi |
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gezelter |
490 |
do i = 1, nLocal |
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mmeineke |
377 |
|
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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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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 |
178 |
gezelter |
1183 |
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maxSkipsForAtom = 0 |
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do j = 1, nLocal |
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nSkipsForAtom(j) = 0 |
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#ifdef IS_MPI |
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id1 = tagRow(j) |
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#else |
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id1 = j |
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#endif |
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do i = 1, nExcludes_Local |
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if (excludesLocal(1,i) .eq. id1 ) then |
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nSkipsForAtom(j) = nSkipsForAtom(j) + 1 |
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if (nSkipsForAtom(j) .gt. maxSkipsForAtom) then |
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maxSkipsForAtom = nSkipsForAtom(j) |
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endif |
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endif |
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if (excludesLocal(2,i) .eq. id1 ) then |
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nSkipsForAtom(j) = nSkipsForAtom(j) + 1 |
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if (nSkipsForAtom(j) .gt. maxSkipsForAtom) then |
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maxSkipsForAtom = nSkipsForAtom(j) |
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endif |
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endif |
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end do |
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enddo |
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allocate(skipsForAtom(nLocal, maxSkipsForAtom), stat=alloc_stat) |
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if (alloc_stat /= 0 ) then |
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write(*,*) 'Could not allocate skipsForAtom array' |
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return |
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endif |
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do j = 1, nLocal |
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nSkipsForAtom(j) = 0 |
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#ifdef IS_MPI |
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id1 = tagRow(j) |
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#else |
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id1 = j |
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#endif |
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do i = 1, nExcludes_Local |
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if (excludesLocal(1,i) .eq. id1 ) then |
220 |
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nSkipsForAtom(j) = nSkipsForAtom(j) + 1 |
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#ifdef IS_MPI |
222 |
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id2 = tagColumn(excludesLocal(2,i)) |
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#else |
224 |
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id2 = excludesLocal(2,i) |
225 |
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#endif |
226 |
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skipsForAtom(j, nSkipsForAtom(j)) = id2 |
227 |
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endif |
228 |
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if (excludesLocal(2, i) .eq. id2 ) then |
229 |
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nSkipsForAtom(j) = nSkipsForAtom(j) + 1 |
230 |
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#ifdef IS_MPI |
231 |
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id2 = tagColumn(excludesLocal(1,i)) |
232 |
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#else |
233 |
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id2 = excludesLocal(1,i) |
234 |
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#endif |
235 |
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skipsForAtom(j, nSkipsForAtom(j)) = id2 |
236 |
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endif |
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end do |
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enddo |
239 |
mmeineke |
377 |
|
240 |
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do i = 1, nExcludes_Global |
241 |
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excludesGlobal(i) = CexcludesGlobal(i) |
242 |
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enddo |
243 |
mmeineke |
435 |
|
244 |
gezelter |
490 |
do i = 1, nGlobal |
245 |
gezelter |
483 |
molMemberShipList(i) = CmolMembership(i) |
246 |
gezelter |
1150 |
enddo |
247 |
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248 |
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biggestGroupSize = 0 |
249 |
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do i = 1, nGroup |
250 |
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groupStart(i) = CgroupStart(i) |
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groupSize = 0 |
252 |
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gStart = groupStart(i) |
253 |
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if (i .eq. nGroup) then |
254 |
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gEnd = nLocal |
255 |
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else |
256 |
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gEnd = CgroupStart(i+1) - 1 |
257 |
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endif |
258 |
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do ia = gStart, gEnd |
259 |
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groupList(ia) = CgroupList(ia) |
260 |
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groupSize = groupSize + 1 |
261 |
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enddo |
262 |
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if (groupSize .gt. biggestGroupSize) biggestGroupSize = groupSize |
263 |
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enddo |
264 |
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groupStart(nGroup+1) = nLocal+1 |
265 |
chuckv |
482 |
|
266 |
gezelter |
1150 |
do i = 1, nLocal |
267 |
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mfact(i) = Cmfact(i) |
268 |
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enddo |
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270 |
mmeineke |
377 |
if (status == 0) simulation_setup_complete = .true. |
271 |
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272 |
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end subroutine SimulationSetup |
273 |
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274 |
mmeineke |
569 |
subroutine setBox(cHmat, cHmatInv, cBoxIsOrthorhombic) |
275 |
gezelter |
570 |
real(kind=dp), dimension(3,3) :: cHmat, cHmatInv |
276 |
mmeineke |
569 |
integer :: cBoxIsOrthorhombic |
277 |
mmeineke |
377 |
integer :: smallest, status, i |
278 |
gezelter |
570 |
|
279 |
mmeineke |
569 |
Hmat = cHmat |
280 |
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HmatInv = cHmatInv |
281 |
gezelter |
570 |
if (cBoxIsOrthorhombic .eq. 0 ) then |
282 |
mmeineke |
569 |
boxIsOrthorhombic = .false. |
283 |
gezelter |
570 |
else |
284 |
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boxIsOrthorhombic = .true. |
285 |
mmeineke |
569 |
endif |
286 |
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287 |
mmeineke |
377 |
return |
288 |
mmeineke |
569 |
end subroutine setBox |
289 |
mmeineke |
377 |
|
290 |
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function getDielect() result(dielect) |
291 |
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real( kind = dp ) :: dielect |
292 |
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dielect = thisSim%dielect |
293 |
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end function getDielect |
294 |
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295 |
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function SimUsesPBC() result(doesit) |
296 |
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logical :: doesit |
297 |
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doesit = thisSim%SIM_uses_PBC |
298 |
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end function SimUsesPBC |
299 |
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300 |
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function SimUsesLJ() result(doesit) |
301 |
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logical :: doesit |
302 |
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doesit = thisSim%SIM_uses_LJ |
303 |
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end function SimUsesLJ |
304 |
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305 |
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function SimUsesSticky() result(doesit) |
306 |
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logical :: doesit |
307 |
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doesit = thisSim%SIM_uses_sticky |
308 |
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end function SimUsesSticky |
309 |
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310 |
gezelter |
941 |
function SimUsesCharges() result(doesit) |
311 |
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logical :: doesit |
312 |
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doesit = thisSim%SIM_uses_charges |
313 |
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end function SimUsesCharges |
314 |
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315 |
mmeineke |
377 |
function SimUsesDipoles() result(doesit) |
316 |
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logical :: doesit |
317 |
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doesit = thisSim%SIM_uses_dipoles |
318 |
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end function SimUsesDipoles |
319 |
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320 |
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function SimUsesRF() result(doesit) |
321 |
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logical :: doesit |
322 |
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doesit = thisSim%SIM_uses_RF |
323 |
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end function SimUsesRF |
324 |
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325 |
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function SimUsesGB() result(doesit) |
326 |
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logical :: doesit |
327 |
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doesit = thisSim%SIM_uses_GB |
328 |
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end function SimUsesGB |
329 |
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330 |
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function SimUsesEAM() result(doesit) |
331 |
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logical :: doesit |
332 |
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doesit = thisSim%SIM_uses_EAM |
333 |
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end function SimUsesEAM |
334 |
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335 |
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function SimUsesDirectionalAtoms() result(doesit) |
336 |
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logical :: doesit |
337 |
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doesit = thisSim%SIM_uses_dipoles .or. thisSim%SIM_uses_sticky .or. & |
338 |
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thisSim%SIM_uses_GB .or. thisSim%SIM_uses_RF |
339 |
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end function SimUsesDirectionalAtoms |
340 |
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341 |
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function SimRequiresPrepairCalc() result(doesit) |
342 |
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logical :: doesit |
343 |
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doesit = thisSim%SIM_uses_EAM |
344 |
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end function SimRequiresPrepairCalc |
345 |
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346 |
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function SimRequiresPostpairCalc() result(doesit) |
347 |
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logical :: doesit |
348 |
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doesit = thisSim%SIM_uses_RF |
349 |
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end function SimRequiresPostpairCalc |
350 |
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351 |
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subroutine InitializeSimGlobals(thisStat) |
352 |
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integer, intent(out) :: thisStat |
353 |
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integer :: alloc_stat |
354 |
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355 |
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thisStat = 0 |
356 |
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357 |
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call FreeSimGlobals() |
358 |
gezelter |
1183 |
|
359 |
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allocate(nSkipsForAtom(nLocal), stat=alloc_stat) |
360 |
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if (alloc_stat /= 0 ) then |
361 |
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thisStat = -1 |
362 |
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return |
363 |
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endif |
364 |
mmeineke |
377 |
|
365 |
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allocate(excludesLocal(2,nExcludes_Local), stat=alloc_stat) |
366 |
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if (alloc_stat /= 0 ) then |
367 |
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thisStat = -1 |
368 |
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return |
369 |
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endif |
370 |
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371 |
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allocate(excludesGlobal(nExcludes_Global), stat=alloc_stat) |
372 |
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if (alloc_stat /= 0 ) then |
373 |
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thisStat = -1 |
374 |
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return |
375 |
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endif |
376 |
chuckv |
482 |
|
377 |
mmeineke |
491 |
allocate(molMembershipList(nGlobal), stat=alloc_stat) |
378 |
chuckv |
482 |
if (alloc_stat /= 0 ) then |
379 |
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thisStat = -1 |
380 |
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return |
381 |
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endif |
382 |
gezelter |
1150 |
|
383 |
|
|
allocate(groupStart(nGroup+1), stat=alloc_stat) |
384 |
|
|
if (alloc_stat /= 0 ) then |
385 |
|
|
thisStat = -1 |
386 |
|
|
return |
387 |
|
|
endif |
388 |
|
|
|
389 |
|
|
allocate(groupList(nLocal), stat=alloc_stat) |
390 |
|
|
if (alloc_stat /= 0 ) then |
391 |
|
|
thisStat = -1 |
392 |
|
|
return |
393 |
|
|
endif |
394 |
|
|
|
395 |
|
|
allocate(mfact(nLocal), stat=alloc_stat) |
396 |
|
|
if (alloc_stat /= 0 ) then |
397 |
|
|
thisStat = -1 |
398 |
|
|
return |
399 |
|
|
endif |
400 |
mmeineke |
377 |
|
401 |
|
|
end subroutine InitializeSimGlobals |
402 |
|
|
|
403 |
|
|
subroutine FreeSimGlobals() |
404 |
|
|
|
405 |
|
|
!We free in the opposite order in which we allocate in. |
406 |
gezelter |
483 |
|
407 |
gezelter |
1183 |
if (allocated(skipsForAtom)) deallocate(skipsForAtom) |
408 |
gezelter |
1150 |
if (allocated(mfact)) deallocate(mfact) |
409 |
|
|
if (allocated(groupList)) deallocate(groupList) |
410 |
|
|
if (allocated(groupStart)) deallocate(groupStart) |
411 |
gezelter |
483 |
if (allocated(molMembershipList)) deallocate(molMembershipList) |
412 |
mmeineke |
377 |
if (allocated(excludesGlobal)) deallocate(excludesGlobal) |
413 |
|
|
if (allocated(excludesLocal)) deallocate(excludesLocal) |
414 |
gezelter |
1150 |
|
415 |
mmeineke |
377 |
end subroutine FreeSimGlobals |
416 |
gezelter |
1150 |
|
417 |
mmeineke |
491 |
pure function getNlocal() result(n) |
418 |
|
|
integer :: n |
419 |
|
|
n = nLocal |
420 |
mmeineke |
377 |
end function getNlocal |
421 |
|
|
|
422 |
gezelter |
1150 |
|
423 |
mmeineke |
377 |
end module simulation |