| 1 |
mmeineke |
377 |
!! Fortran interface to C entry plug. |
| 2 |
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| 3 |
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module simulation |
| 4 |
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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 |
| 10 |
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 |
|
| 21 |
gezelter |
747 |
type (simtype), public, save :: thisSim |
| 22 |
mmeineke |
377 |
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| 23 |
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logical, save :: simulation_setup_complete = .false. |
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| 25 |
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 |
| 31 |
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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 |
| 39 |
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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mmeineke |
491 |
subroutine SimulationSetup(setThisSim, CnGlobal, CnLocal, c_idents, & |
| 60 |
gezelter |
483 |
CnLocalExcludes, CexcludesLocal, CnGlobalExcludes, CexcludesGlobal, & |
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gezelter |
1150 |
CmolMembership, Cmfact, CnGroup, CgroupList, CgroupStart, & |
| 62 |
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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| 68 |
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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 |
| 72 |
mmeineke |
491 |
integer, dimension(CnGlobal),intent(in) :: CmolMembership |
| 73 |
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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| 78 |
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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 |
| 84 |
tim |
1144 |
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| 85 |
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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| 97 |
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nLocal = CnLocal |
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nGlobal = CnGlobal |
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gezelter |
1150 |
nGroup = CnGroup |
| 100 |
mmeineke |
491 |
|
| 101 |
mmeineke |
377 |
thisSim = setThisSim |
| 102 |
mmeineke |
620 |
|
| 103 |
mmeineke |
377 |
nExcludes_Global = CnGlobalExcludes |
| 104 |
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nExcludes_Local = CnLocalExcludes |
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| 106 |
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 |
| 111 |
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endif |
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| 113 |
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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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| 120 |
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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" |
| 124 |
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status = -1 |
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return |
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endif |
| 127 |
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nrow = getNrow(plan_row) |
| 128 |
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ncol = getNcol(plan_col) |
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mynode = getMyNode() |
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| 131 |
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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 |
| 136 |
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| 137 |
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allocate(c_idents_Col(ncol),stat=alloc_stat) |
| 138 |
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if (alloc_stat /= 0 ) then |
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status = -1 |
| 140 |
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return |
| 141 |
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endif |
| 142 |
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| 143 |
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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) |
| 145 |
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| 146 |
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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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| 156 |
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!! free temporary ident arrays |
| 157 |
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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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chuckv |
648 |
#endif |
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| 166 |
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! We build the local atid's for both mpi and nonmpi |
| 167 |
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 |
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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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| 191 |
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if (nSkipsForAtom(j) .gt. maxSkipsForAtom) then |
| 192 |
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maxSkipsForAtom = nSkipsForAtom(j) |
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endif |
| 194 |
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endif |
| 195 |
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if (excludesLocal(2,i) .eq. id1 ) then |
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nSkipsForAtom(j) = nSkipsForAtom(j) + 1 |
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| 198 |
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if (nSkipsForAtom(j) .gt. maxSkipsForAtom) then |
| 199 |
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maxSkipsForAtom = nSkipsForAtom(j) |
| 200 |
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endif |
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endif |
| 202 |
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end do |
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enddo |
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| 205 |
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allocate(skipsForAtom(nLocal, maxSkipsForAtom), stat=alloc_stat) |
| 206 |
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if (alloc_stat /= 0 ) then |
| 207 |
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write(*,*) 'Could not allocate skipsForAtom array' |
| 208 |
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return |
| 209 |
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endif |
| 210 |
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| 211 |
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do j = 1, nLocal |
| 212 |
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nSkipsForAtom(j) = 0 |
| 213 |
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#ifdef IS_MPI |
| 214 |
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id1 = tagRow(j) |
| 215 |
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#else |
| 216 |
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id1 = j |
| 217 |
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#endif |
| 218 |
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do i = 1, nExcludes_Local |
| 219 |
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if (excludesLocal(1,i) .eq. id1 ) then |
| 220 |
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nSkipsForAtom(j) = nSkipsForAtom(j) + 1 |
| 221 |
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#ifdef IS_MPI |
| 222 |
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id2 = tagColumn(excludesLocal(2,i)) |
| 223 |
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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 |
| 237 |
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end do |
| 238 |
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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) |
| 251 |
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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 |
| 269 |
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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 |
|
|
allocate(excludesLocal(2,nExcludes_Local), stat=alloc_stat) |
| 366 |
|
|
if (alloc_stat /= 0 ) then |
| 367 |
|
|
thisStat = -1 |
| 368 |
|
|
return |
| 369 |
|
|
endif |
| 370 |
|
|
|
| 371 |
|
|
allocate(excludesGlobal(nExcludes_Global), stat=alloc_stat) |
| 372 |
|
|
if (alloc_stat /= 0 ) then |
| 373 |
|
|
thisStat = -1 |
| 374 |
|
|
return |
| 375 |
|
|
endif |
| 376 |
chuckv |
482 |
|
| 377 |
mmeineke |
491 |
allocate(molMembershipList(nGlobal), stat=alloc_stat) |
| 378 |
chuckv |
482 |
if (alloc_stat /= 0 ) then |
| 379 |
|
|
thisStat = -1 |
| 380 |
|
|
return |
| 381 |
|
|
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 |
