1 |
!! Fortran interface to C entry plug. |
2 |
|
3 |
module simulation |
4 |
use definitions |
5 |
use neighborLists |
6 |
use force_globals |
7 |
use vector_class |
8 |
use atype_module |
9 |
use switcheroo |
10 |
#ifdef IS_MPI |
11 |
use mpiSimulation |
12 |
#endif |
13 |
|
14 |
implicit none |
15 |
PRIVATE |
16 |
|
17 |
#define __FORTRAN90 |
18 |
#include "fSimulation.h" |
19 |
#include "fSwitchingFunction.h" |
20 |
|
21 |
type (simtype), public, save :: thisSim |
22 |
|
23 |
logical, save :: simulation_setup_complete = .false. |
24 |
|
25 |
integer, public, save :: nLocal, nGlobal |
26 |
integer, public, save :: nGroups, nGroupGlobal |
27 |
integer, public, save :: nExcludes_Global = 0 |
28 |
integer, public, save :: nExcludes_Local = 0 |
29 |
integer, allocatable, dimension(:,:), public :: excludesLocal |
30 |
integer, allocatable, dimension(:), public :: excludesGlobal |
31 |
integer, allocatable, dimension(:), public :: molMembershipList |
32 |
integer, allocatable, dimension(:), public :: groupListRow |
33 |
integer, allocatable, dimension(:), public :: groupStartRow |
34 |
integer, allocatable, dimension(:), public :: groupListCol |
35 |
integer, allocatable, dimension(:), public :: groupStartCol |
36 |
integer, allocatable, dimension(:), public :: groupListLocal |
37 |
integer, allocatable, dimension(:), public :: groupStartLocal |
38 |
integer, allocatable, dimension(:), public :: nSkipsForAtom |
39 |
integer, allocatable, dimension(:,:), public :: skipsForAtom |
40 |
real(kind=dp), allocatable, dimension(:), public :: mfactRow |
41 |
real(kind=dp), allocatable, dimension(:), public :: mfactCol |
42 |
real(kind=dp), allocatable, dimension(:), public :: mfactLocal |
43 |
|
44 |
real(kind=dp), public, dimension(3,3), save :: Hmat, HmatInv |
45 |
logical, public, save :: boxIsOrthorhombic |
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|
47 |
public :: SimulationSetup |
48 |
public :: getNlocal |
49 |
public :: setBox |
50 |
public :: getDielect |
51 |
public :: SimUsesPBC |
52 |
public :: SimUsesLJ |
53 |
public :: SimUsesCharges |
54 |
public :: SimUsesDipoles |
55 |
public :: SimUsesSticky |
56 |
public :: SimUsesRF |
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public :: SimUsesGB |
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public :: SimUsesEAM |
59 |
public :: SimRequiresPrepairCalc |
60 |
public :: SimRequiresPostpairCalc |
61 |
public :: SimUsesDirectionalAtoms |
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|
63 |
contains |
64 |
|
65 |
subroutine SimulationSetup(setThisSim, CnGlobal, CnLocal, c_idents, & |
66 |
CnLocalExcludes, CexcludesLocal, CnGlobalExcludes, CexcludesGlobal, & |
67 |
CmolMembership, Cmfact, CnGroups, CglobalGroupMembership, & |
68 |
status) |
69 |
|
70 |
type (simtype) :: setThisSim |
71 |
integer, intent(inout) :: CnGlobal, CnLocal |
72 |
integer, dimension(CnLocal),intent(inout) :: c_idents |
73 |
|
74 |
integer :: CnLocalExcludes |
75 |
integer, dimension(2,CnLocalExcludes), intent(in) :: CexcludesLocal |
76 |
integer :: CnGlobalExcludes |
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integer, dimension(CnGlobalExcludes), intent(in) :: CexcludesGlobal |
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integer, dimension(CnGlobal),intent(in) :: CmolMembership |
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!! Result status, success = 0, status = -1 |
80 |
integer, intent(out) :: status |
81 |
integer :: i, j, me, thisStat, alloc_stat, myNode, id1, id2 |
82 |
integer :: ia |
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|
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!! mass factors used for molecular cutoffs |
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real ( kind = dp ), dimension(CnLocal) :: Cmfact |
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integer, intent(in):: CnGroups |
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integer, dimension(CnGlobal), intent(in):: CglobalGroupMembership |
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integer :: maxSkipsForAtom, glPointer |
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|
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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 :: nAtomsInRow, nGroupsInRow, aid |
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integer :: nAtomsInCol, nGroupsInCol, gid |
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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 |
101 |
|
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nLocal = CnLocal |
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nGlobal = CnGlobal |
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nGroups = CnGroups |
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|
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thisSim = setThisSim |
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|
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nExcludes_Global = CnGlobalExcludes |
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nExcludes_Local = CnLocalExcludes |
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|
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call InitializeForceGlobals(nLocal, thisStat) |
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if (thisStat /= 0) then |
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write(default_error,*) "SimSetup: InitializeForceGlobals error" |
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status = -1 |
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return |
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endif |
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|
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call InitializeSimGlobals(thisStat) |
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if (thisStat /= 0) then |
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write(default_error,*) "SimSetup: InitializeSimGlobals error" |
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status = -1 |
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return |
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endif |
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|
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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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nAtomsInRow = getNatomsInRow(plan_atom_row) |
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nAtomsInCol = getNatomsInCol(plan_atom_col) |
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nGroupsInRow = getNgroupsInRow(plan_group_row) |
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nGroupsInCol = getNgroupsInCol(plan_group_col) |
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mynode = getMyNode() |
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|
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allocate(c_idents_Row(nAtomsInRow),stat=alloc_stat) |
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if (alloc_stat /= 0 ) then |
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status = -1 |
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return |
142 |
endif |
143 |
|
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allocate(c_idents_Col(nAtomsInCol),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_atom_row) |
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call gather(c_idents, c_idents_Col, plan_atom_col) |
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|
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do i = 1, nAtomsInRow |
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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, nAtomsInCol |
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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 |
164 |
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) |
169 |
endif |
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|
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#endif |
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|
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#ifdef IS_MPI |
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allocate(groupStartRow(nGroupsInRow+1),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(groupStartCol(nGroupsInCol+1),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 |
184 |
allocate(groupListRow(nAtomsInRow),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(groupListCol(nAtomsInCol),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 |
194 |
allocate(mfactRow(nAtomsInRow),stat=alloc_stat) |
195 |
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(mfactCol(nAtomsInCol),stat=alloc_stat) |
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if (alloc_stat /= 0 ) then |
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status = -1 |
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return |
203 |
endif |
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allocate(mfactLocal(nLocal),stat=alloc_stat) |
205 |
if (alloc_stat /= 0 ) then |
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status = -1 |
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return |
208 |
endif |
209 |
|
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glPointer = 1 |
211 |
|
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do i = 1, nGroupsInRow |
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|
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gid = GroupRowToGlobal(i) |
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groupStartRow(i) = glPointer |
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|
217 |
do j = 1, nAtomsInRow |
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aid = AtomRowToGlobal(j) |
219 |
if (CglobalGroupMembership(aid) .eq. gid) then |
220 |
groupListRow(glPointer) = j |
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glPointer = glPointer + 1 |
222 |
endif |
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enddo |
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enddo |
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groupStartRow(nGroupsInRow+1) = nAtomsInRow + 1 |
226 |
|
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glPointer = 1 |
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|
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do i = 1, nGroupsInCol |
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|
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gid = GroupColToGlobal(i) |
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groupStartCol(i) = glPointer |
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|
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do j = 1, nAtomsInCol |
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aid = AtomColToGlobal(j) |
236 |
if (CglobalGroupMembership(aid) .eq. gid) then |
237 |
groupListCol(glPointer) = j |
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glPointer = glPointer + 1 |
239 |
endif |
240 |
enddo |
241 |
enddo |
242 |
groupStartCol(nGroupsInCol+1) = nAtomsInCol + 1 |
243 |
|
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mfactLocal = Cmfact |
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|
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call gather(mfactLocal, mfactRow, plan_atom_row) |
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call gather(mfactLocal, mfactCol, plan_atom_col) |
248 |
|
249 |
if (allocated(mfactLocal)) then |
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deallocate(mfactLocal) |
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end if |
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#else |
253 |
allocate(groupStartRow(nGroups+1),stat=alloc_stat) |
254 |
if (alloc_stat /= 0 ) then |
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status = -1 |
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return |
257 |
endif |
258 |
allocate(groupStartCol(nGroups+1),stat=alloc_stat) |
259 |
if (alloc_stat /= 0 ) then |
260 |
status = -1 |
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return |
262 |
endif |
263 |
allocate(groupListRow(nLocal),stat=alloc_stat) |
264 |
if (alloc_stat /= 0 ) then |
265 |
status = -1 |
266 |
return |
267 |
endif |
268 |
allocate(groupListCol(nLocal),stat=alloc_stat) |
269 |
if (alloc_stat /= 0 ) then |
270 |
status = -1 |
271 |
return |
272 |
endif |
273 |
allocate(mfactRow(nLocal),stat=alloc_stat) |
274 |
if (alloc_stat /= 0 ) then |
275 |
status = -1 |
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return |
277 |
endif |
278 |
allocate(mfactCol(nLocal),stat=alloc_stat) |
279 |
if (alloc_stat /= 0 ) then |
280 |
status = -1 |
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return |
282 |
endif |
283 |
allocate(mfactLocal(nLocal),stat=alloc_stat) |
284 |
if (alloc_stat /= 0 ) then |
285 |
status = -1 |
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return |
287 |
endif |
288 |
|
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glPointer = 1 |
290 |
do i = 1, nGroups |
291 |
groupStartRow(i) = glPointer |
292 |
groupStartCol(i) = glPointer |
293 |
do j = 1, nLocal |
294 |
if (CglobalGroupMembership(j) .eq. i) then |
295 |
groupListRow(glPointer) = j |
296 |
groupListCol(glPointer) = j |
297 |
glPointer = glPointer + 1 |
298 |
endif |
299 |
enddo |
300 |
enddo |
301 |
groupStartRow(nGroups+1) = nLocal + 1 |
302 |
groupStartCol(nGroups+1) = nLocal + 1 |
303 |
|
304 |
do i = 1, nLocal |
305 |
mfactRow(i) = Cmfact(i) |
306 |
mfactCol(i) = Cmfact(i) |
307 |
end do |
308 |
|
309 |
#endif |
310 |
|
311 |
|
312 |
! We build the local atid's for both mpi and nonmpi |
313 |
do i = 1, nLocal |
314 |
|
315 |
me = getFirstMatchingElement(atypes, "c_ident", c_idents(i)) |
316 |
atid(i) = me |
317 |
|
318 |
enddo |
319 |
|
320 |
do i = 1, nExcludes_Local |
321 |
excludesLocal(1,i) = CexcludesLocal(1,i) |
322 |
excludesLocal(2,i) = CexcludesLocal(2,i) |
323 |
enddo |
324 |
|
325 |
maxSkipsForAtom = 0 |
326 |
#ifdef IS_MPI |
327 |
do j = 1, nAtomsInRow |
328 |
#else |
329 |
do j = 1, nLocal |
330 |
#endif |
331 |
nSkipsForAtom(j) = 0 |
332 |
#ifdef IS_MPI |
333 |
id1 = AtomRowToGlobal(j) |
334 |
#else |
335 |
id1 = j |
336 |
#endif |
337 |
do i = 1, nExcludes_Local |
338 |
if (excludesLocal(1,i) .eq. id1 ) then |
339 |
nSkipsForAtom(j) = nSkipsForAtom(j) + 1 |
340 |
|
341 |
if (nSkipsForAtom(j) .gt. maxSkipsForAtom) then |
342 |
maxSkipsForAtom = nSkipsForAtom(j) |
343 |
endif |
344 |
endif |
345 |
if (excludesLocal(2,i) .eq. id1 ) then |
346 |
nSkipsForAtom(j) = nSkipsForAtom(j) + 1 |
347 |
|
348 |
if (nSkipsForAtom(j) .gt. maxSkipsForAtom) then |
349 |
maxSkipsForAtom = nSkipsForAtom(j) |
350 |
endif |
351 |
endif |
352 |
end do |
353 |
enddo |
354 |
|
355 |
#ifdef IS_MPI |
356 |
allocate(skipsForAtom(nAtomsInRow, maxSkipsForAtom), stat=alloc_stat) |
357 |
#else |
358 |
allocate(skipsForAtom(nLocal, maxSkipsForAtom), stat=alloc_stat) |
359 |
#endif |
360 |
if (alloc_stat /= 0 ) then |
361 |
write(*,*) 'Could not allocate skipsForAtom array' |
362 |
return |
363 |
endif |
364 |
|
365 |
#ifdef IS_MPI |
366 |
do j = 1, nAtomsInRow |
367 |
#else |
368 |
do j = 1, nLocal |
369 |
#endif |
370 |
nSkipsForAtom(j) = 0 |
371 |
#ifdef IS_MPI |
372 |
id1 = AtomRowToGlobal(j) |
373 |
#else |
374 |
id1 = j |
375 |
#endif |
376 |
do i = 1, nExcludes_Local |
377 |
if (excludesLocal(1,i) .eq. id1 ) then |
378 |
nSkipsForAtom(j) = nSkipsForAtom(j) + 1 |
379 |
! exclude lists have global ID's so this line is |
380 |
! the same in MPI and non-MPI |
381 |
id2 = excludesLocal(2,i) |
382 |
skipsForAtom(j, nSkipsForAtom(j)) = id2 |
383 |
endif |
384 |
if (excludesLocal(2, i) .eq. id2 ) then |
385 |
nSkipsForAtom(j) = nSkipsForAtom(j) + 1 |
386 |
! exclude lists have global ID's so this line is |
387 |
! the same in MPI and non-MPI |
388 |
id2 = excludesLocal(1,i) |
389 |
skipsForAtom(j, nSkipsForAtom(j)) = id2 |
390 |
endif |
391 |
end do |
392 |
enddo |
393 |
|
394 |
do i = 1, nExcludes_Global |
395 |
excludesGlobal(i) = CexcludesGlobal(i) |
396 |
enddo |
397 |
|
398 |
do i = 1, nGlobal |
399 |
molMemberShipList(i) = CmolMembership(i) |
400 |
enddo |
401 |
|
402 |
if (status == 0) simulation_setup_complete = .true. |
403 |
|
404 |
end subroutine SimulationSetup |
405 |
|
406 |
subroutine setBox(cHmat, cHmatInv, cBoxIsOrthorhombic) |
407 |
real(kind=dp), dimension(3,3) :: cHmat, cHmatInv |
408 |
integer :: cBoxIsOrthorhombic |
409 |
integer :: smallest, status, i |
410 |
|
411 |
Hmat = cHmat |
412 |
HmatInv = cHmatInv |
413 |
if (cBoxIsOrthorhombic .eq. 0 ) then |
414 |
boxIsOrthorhombic = .false. |
415 |
else |
416 |
boxIsOrthorhombic = .true. |
417 |
endif |
418 |
|
419 |
return |
420 |
end subroutine setBox |
421 |
|
422 |
function getDielect() result(dielect) |
423 |
real( kind = dp ) :: dielect |
424 |
dielect = thisSim%dielect |
425 |
end function getDielect |
426 |
|
427 |
function SimUsesPBC() result(doesit) |
428 |
logical :: doesit |
429 |
doesit = thisSim%SIM_uses_PBC |
430 |
end function SimUsesPBC |
431 |
|
432 |
function SimUsesLJ() result(doesit) |
433 |
logical :: doesit |
434 |
doesit = thisSim%SIM_uses_LJ |
435 |
end function SimUsesLJ |
436 |
|
437 |
function SimUsesSticky() result(doesit) |
438 |
logical :: doesit |
439 |
doesit = thisSim%SIM_uses_sticky |
440 |
end function SimUsesSticky |
441 |
|
442 |
function SimUsesCharges() result(doesit) |
443 |
logical :: doesit |
444 |
doesit = thisSim%SIM_uses_charges |
445 |
end function SimUsesCharges |
446 |
|
447 |
function SimUsesDipoles() result(doesit) |
448 |
logical :: doesit |
449 |
doesit = thisSim%SIM_uses_dipoles |
450 |
end function SimUsesDipoles |
451 |
|
452 |
function SimUsesRF() result(doesit) |
453 |
logical :: doesit |
454 |
doesit = thisSim%SIM_uses_RF |
455 |
end function SimUsesRF |
456 |
|
457 |
function SimUsesGB() result(doesit) |
458 |
logical :: doesit |
459 |
doesit = thisSim%SIM_uses_GB |
460 |
end function SimUsesGB |
461 |
|
462 |
function SimUsesEAM() result(doesit) |
463 |
logical :: doesit |
464 |
doesit = thisSim%SIM_uses_EAM |
465 |
end function SimUsesEAM |
466 |
|
467 |
function SimUsesDirectionalAtoms() result(doesit) |
468 |
logical :: doesit |
469 |
doesit = thisSim%SIM_uses_dipoles .or. thisSim%SIM_uses_sticky .or. & |
470 |
thisSim%SIM_uses_GB .or. thisSim%SIM_uses_RF |
471 |
end function SimUsesDirectionalAtoms |
472 |
|
473 |
function SimRequiresPrepairCalc() result(doesit) |
474 |
logical :: doesit |
475 |
doesit = thisSim%SIM_uses_EAM |
476 |
end function SimRequiresPrepairCalc |
477 |
|
478 |
function SimRequiresPostpairCalc() result(doesit) |
479 |
logical :: doesit |
480 |
doesit = thisSim%SIM_uses_RF |
481 |
end function SimRequiresPostpairCalc |
482 |
|
483 |
subroutine InitializeSimGlobals(thisStat) |
484 |
integer, intent(out) :: thisStat |
485 |
integer :: alloc_stat |
486 |
|
487 |
thisStat = 0 |
488 |
|
489 |
call FreeSimGlobals() |
490 |
|
491 |
allocate(nSkipsForAtom(nLocal), stat=alloc_stat) |
492 |
if (alloc_stat /= 0 ) then |
493 |
thisStat = -1 |
494 |
return |
495 |
endif |
496 |
|
497 |
allocate(excludesLocal(2,nExcludes_Local), stat=alloc_stat) |
498 |
if (alloc_stat /= 0 ) then |
499 |
thisStat = -1 |
500 |
return |
501 |
endif |
502 |
|
503 |
allocate(excludesGlobal(nExcludes_Global), stat=alloc_stat) |
504 |
if (alloc_stat /= 0 ) then |
505 |
thisStat = -1 |
506 |
return |
507 |
endif |
508 |
|
509 |
allocate(molMembershipList(nGlobal), stat=alloc_stat) |
510 |
if (alloc_stat /= 0 ) then |
511 |
thisStat = -1 |
512 |
return |
513 |
endif |
514 |
|
515 |
end subroutine InitializeSimGlobals |
516 |
|
517 |
subroutine FreeSimGlobals() |
518 |
|
519 |
!We free in the opposite order in which we allocate in. |
520 |
|
521 |
if (allocated(skipsForAtom)) deallocate(skipsForAtom) |
522 |
if (allocated(mfactLocal)) deallocate(mfactLocal) |
523 |
if (allocated(mfactCol)) deallocate(mfactCol) |
524 |
if (allocated(mfactRow)) deallocate(mfactRow) |
525 |
if (allocated(groupListCol)) deallocate(groupListCol) |
526 |
if (allocated(groupListRow)) deallocate(groupListRow) |
527 |
if (allocated(groupStartCol)) deallocate(groupStartCol) |
528 |
if (allocated(groupStartRow)) deallocate(groupStartRow) |
529 |
if (allocated(molMembershipList)) deallocate(molMembershipList) |
530 |
if (allocated(excludesGlobal)) deallocate(excludesGlobal) |
531 |
if (allocated(excludesLocal)) deallocate(excludesLocal) |
532 |
|
533 |
end subroutine FreeSimGlobals |
534 |
|
535 |
pure function getNlocal() result(n) |
536 |
integer :: n |
537 |
n = nLocal |
538 |
end function getNlocal |
539 |
|
540 |
|
541 |
end module simulation |