| 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 |
| 7 |
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use vector_class |
| 8 |
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use atype_module |
| 9 |
gezelter |
1150 |
use switcheroo |
| 10 |
mmeineke |
377 |
#ifdef IS_MPI |
| 11 |
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use mpiSimulation |
| 12 |
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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. |
| 24 |
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| 25 |
mmeineke |
491 |
integer, public, save :: nLocal, nGlobal |
| 26 |
tim |
1198 |
integer, public, save :: nGroups, nGroupGlobal |
| 27 |
mmeineke |
377 |
integer, public, save :: nExcludes_Global = 0 |
| 28 |
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integer, public, save :: nExcludes_Local = 0 |
| 29 |
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integer, allocatable, dimension(:,:), public :: excludesLocal |
| 30 |
gezelter |
1183 |
integer, allocatable, dimension(:), public :: excludesGlobal |
| 31 |
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integer, allocatable, dimension(:), public :: molMembershipList |
| 32 |
tim |
1198 |
integer, allocatable, dimension(:), public :: groupListRow |
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integer, allocatable, dimension(:), public :: groupStartRow |
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integer, allocatable, dimension(:), public :: groupListCol |
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integer, allocatable, dimension(:), public :: groupStartCol |
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integer, allocatable, dimension(:), public :: groupListLocal |
| 37 |
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integer, allocatable, dimension(:), public :: groupStartLocal |
| 38 |
gezelter |
1183 |
integer, allocatable, dimension(:), public :: nSkipsForAtom |
| 39 |
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integer, allocatable, dimension(:,:), public :: skipsForAtom |
| 40 |
tim |
1198 |
real(kind=dp), allocatable, dimension(:), public :: mfactRow |
| 41 |
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real(kind=dp), allocatable, dimension(:), public :: mfactCol |
| 42 |
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real(kind=dp), allocatable, dimension(:), public :: mfactLocal |
| 43 |
mmeineke |
377 |
|
| 44 |
mmeineke |
569 |
real(kind=dp), public, dimension(3,3), save :: Hmat, HmatInv |
| 45 |
gezelter |
570 |
logical, public, save :: boxIsOrthorhombic |
| 46 |
mmeineke |
377 |
|
| 47 |
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public :: SimulationSetup |
| 48 |
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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 |
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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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| 65 |
mmeineke |
491 |
subroutine SimulationSetup(setThisSim, CnGlobal, CnLocal, c_idents, & |
| 66 |
gezelter |
483 |
CnLocalExcludes, CexcludesLocal, CnGlobalExcludes, CexcludesGlobal, & |
| 67 |
tim |
1198 |
CmolMembership, Cmfact, CnGroups, CgroupList, CgroupStart, & |
| 68 |
mmeineke |
377 |
status) |
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type (simtype) :: setThisSim |
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mmeineke |
491 |
integer, intent(inout) :: CnGlobal, CnLocal |
| 72 |
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integer, dimension(CnLocal),intent(inout) :: c_idents |
| 73 |
mmeineke |
377 |
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integer :: CnLocalExcludes |
| 75 |
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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 |
| 78 |
mmeineke |
491 |
integer, dimension(CnGlobal),intent(in) :: CmolMembership |
| 79 |
mmeineke |
377 |
!! Result status, success = 0, status = -1 |
| 80 |
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integer, intent(out) :: status |
| 81 |
gezelter |
1183 |
integer :: i, j, me, thisStat, alloc_stat, myNode, id1, id2 |
| 82 |
tim |
1198 |
integer :: ia |
| 83 |
tim |
1144 |
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| 84 |
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!! mass factors used for molecular cutoffs |
| 85 |
gezelter |
1150 |
real ( kind = dp ), dimension(CnLocal) :: Cmfact |
| 86 |
tim |
1198 |
integer, intent(in):: CnGroups |
| 87 |
gezelter |
1150 |
integer, dimension(CnLocal),intent(in) :: CgroupList |
| 88 |
tim |
1198 |
integer, dimension(CnGroups),intent(in) :: CgroupStart |
| 89 |
gezelter |
1183 |
integer :: maxSkipsForAtom |
| 90 |
tim |
1144 |
|
| 91 |
mmeineke |
377 |
#ifdef IS_MPI |
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integer, allocatable, dimension(:) :: c_idents_Row |
| 93 |
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integer, allocatable, dimension(:) :: c_idents_Col |
| 94 |
tim |
1198 |
integer :: nAtomsInRow, nGroupsInRow |
| 95 |
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integer :: nAtomsInCol, nGroupsInCol |
| 96 |
mmeineke |
377 |
#endif |
| 97 |
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simulation_setup_complete = .false. |
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status = 0 |
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| 101 |
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! copy C struct into fortran type |
| 102 |
mmeineke |
491 |
|
| 103 |
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nLocal = CnLocal |
| 104 |
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nGlobal = CnGlobal |
| 105 |
tim |
1198 |
nGroups = CnGroups |
| 106 |
mmeineke |
491 |
|
| 107 |
mmeineke |
377 |
thisSim = setThisSim |
| 108 |
mmeineke |
620 |
|
| 109 |
mmeineke |
377 |
nExcludes_Global = CnGlobalExcludes |
| 110 |
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nExcludes_Local = CnLocalExcludes |
| 111 |
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| 112 |
mmeineke |
491 |
call InitializeForceGlobals(nLocal, thisStat) |
| 113 |
mmeineke |
377 |
if (thisStat /= 0) then |
| 114 |
chuckv |
480 |
write(default_error,*) "SimSetup: InitializeForceGlobals error" |
| 115 |
mmeineke |
377 |
status = -1 |
| 116 |
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return |
| 117 |
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endif |
| 118 |
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| 119 |
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call InitializeSimGlobals(thisStat) |
| 120 |
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if (thisStat /= 0) then |
| 121 |
chuckv |
480 |
write(default_error,*) "SimSetup: InitializeSimGlobals error" |
| 122 |
mmeineke |
377 |
status = -1 |
| 123 |
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return |
| 124 |
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endif |
| 125 |
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| 126 |
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#ifdef IS_MPI |
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! We can only set up forces if mpiSimulation has been setup. |
| 128 |
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if (.not. isMPISimSet()) then |
| 129 |
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write(default_error,*) "MPI is not set" |
| 130 |
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status = -1 |
| 131 |
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return |
| 132 |
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endif |
| 133 |
tim |
1198 |
nAtomsInRow = getNatomsInRow(plan_atom_row) |
| 134 |
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nAtomsInCol = getNatomsInCol(plan_atom_col) |
| 135 |
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nGroupsInRow = getNgroupsInRow(plan_group_row) |
| 136 |
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nGroupsInCol = getNgroupsInCol(plan_group_col) |
| 137 |
mmeineke |
377 |
mynode = getMyNode() |
| 138 |
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| 139 |
tim |
1198 |
allocate(c_idents_Row(nAtomsInRow),stat=alloc_stat) |
| 140 |
mmeineke |
377 |
if (alloc_stat /= 0 ) then |
| 141 |
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status = -1 |
| 142 |
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return |
| 143 |
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endif |
| 144 |
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| 145 |
tim |
1198 |
allocate(c_idents_Col(nAtomsInCol),stat=alloc_stat) |
| 146 |
mmeineke |
377 |
if (alloc_stat /= 0 ) then |
| 147 |
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status = -1 |
| 148 |
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return |
| 149 |
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endif |
| 150 |
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| 151 |
tim |
1198 |
call gather(c_idents, c_idents_Row, plan_atom_row) |
| 152 |
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call gather(c_idents, c_idents_Col, plan_atom_col) |
| 153 |
mmeineke |
377 |
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| 154 |
tim |
1198 |
do i = 1, nAtomsInRow |
| 155 |
mmeineke |
377 |
me = getFirstMatchingElement(atypes, "c_ident", c_idents_Row(i)) |
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atid_Row(i) = me |
| 157 |
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enddo |
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| 159 |
tim |
1198 |
do i = 1, nAtomsInCol |
| 160 |
mmeineke |
377 |
me = getFirstMatchingElement(atypes, "c_ident", c_idents_Col(i)) |
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atid_Col(i) = me |
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enddo |
| 163 |
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!! free temporary ident arrays |
| 165 |
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if (allocated(c_idents_Col)) then |
| 166 |
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deallocate(c_idents_Col) |
| 167 |
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end if |
| 168 |
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if (allocated(c_idents_Row)) then |
| 169 |
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deallocate(c_idents_Row) |
| 170 |
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endif |
| 171 |
tim |
1198 |
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| 172 |
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#endif |
| 173 |
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| 174 |
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#ifdef IS_MPI |
| 175 |
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allocate(groupStartRow(nGroupsInRow+1),stat=alloc_stat) |
| 176 |
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if (alloc_stat /= 0 ) then |
| 177 |
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status = -1 |
| 178 |
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return |
| 179 |
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endif |
| 180 |
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allocate(groupStartCol(nGroupsInCol+1),stat=alloc_stat) |
| 181 |
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if (alloc_stat /= 0 ) then |
| 182 |
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status = -1 |
| 183 |
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return |
| 184 |
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endif |
| 185 |
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allocate(groupListRow(nAtomsInRow),stat=alloc_stat) |
| 186 |
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if (alloc_stat /= 0 ) then |
| 187 |
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status = -1 |
| 188 |
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return |
| 189 |
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endif |
| 190 |
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allocate(groupListCol(nAtomsInCol),stat=alloc_stat) |
| 191 |
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if (alloc_stat /= 0 ) then |
| 192 |
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status = -1 |
| 193 |
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return |
| 194 |
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endif |
| 195 |
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allocate(mfactRow(nAtomsInRow),stat=alloc_stat) |
| 196 |
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if (alloc_stat /= 0 ) then |
| 197 |
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status = -1 |
| 198 |
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return |
| 199 |
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endif |
| 200 |
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allocate(mfactCol(nAtomsInCol),stat=alloc_stat) |
| 201 |
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if (alloc_stat /= 0 ) then |
| 202 |
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status = -1 |
| 203 |
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return |
| 204 |
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endif |
| 205 |
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allocate(groupStartLocal(nGroups), stat=alloc_stat) |
| 206 |
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if (alloc_stat /= 0 ) then |
| 207 |
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status = -1 |
| 208 |
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return |
| 209 |
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endif |
| 210 |
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allocate(groupListLocal(nLocal), stat=alloc_stat) |
| 211 |
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if (alloc_stat /= 0 ) then |
| 212 |
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status = -1 |
| 213 |
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return |
| 214 |
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endif |
| 215 |
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allocate(mfactLocal(nLocal), stat=alloc_stat) |
| 216 |
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if (alloc_stat /= 0 ) then |
| 217 |
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status = -1 |
| 218 |
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return |
| 219 |
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endif |
| 220 |
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| 221 |
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groupStartLocal = CgroupStart |
| 222 |
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groupListLocal = CgroupList |
| 223 |
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mfactLocal = Cmfact |
| 224 |
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| 225 |
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call gather(groupStartLocal, groupStartRow, plan_group_row) |
| 226 |
gezelter |
1203 |
call gather(groupStartLocal, groupStartCol, plan_group_col) |
| 227 |
gezelter |
1199 |
groupStartRow(nGroupsInRow+1) = nAtomsInRow + 1 |
| 228 |
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groupStartCol(nGroupsInCol+1) = nAtomsInCol + 1 |
| 229 |
tim |
1198 |
call gather(groupListLocal, groupListRow, plan_atom_row) |
| 230 |
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call gather(groupListLocal, groupListCol, plan_atom_col) |
| 231 |
gezelter |
1203 |
|
| 232 |
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! C passes us groupList as globalID numbers for the atoms |
| 233 |
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! we need to remap these onto the row and column ids on this |
| 234 |
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! processor. This is a linear search, but is only done once |
| 235 |
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! (we hope) |
| 236 |
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| 237 |
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do i = 1, nAtomsInRow |
| 238 |
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do j = 1, nAtomsInRow |
| 239 |
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if (AtomRowToGlobal(j) .eq. groupListRow(i)) then |
| 240 |
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groupListRow(i) = j |
| 241 |
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endif |
| 242 |
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enddo |
| 243 |
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enddo |
| 244 |
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do i = 1, nAtomsInCol |
| 245 |
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do j = 1, nAtomsInCol |
| 246 |
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if (AtomColToGlobal(j) .eq. groupListCol(i)) then |
| 247 |
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groupListCol(i) = j |
| 248 |
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endif |
| 249 |
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enddo |
| 250 |
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enddo |
| 251 |
tim |
1198 |
call gather(mfactLocal, mfactRow, plan_atom_row) |
| 252 |
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call gather(mfactLocal, mfactCol, plan_atom_col) |
| 253 |
mmeineke |
377 |
|
| 254 |
tim |
1198 |
if (allocated(mfactLocal)) then |
| 255 |
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deallocate(mfactLocal) |
| 256 |
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end if |
| 257 |
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if (allocated(groupListLocal)) then |
| 258 |
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deallocate(groupListLocal) |
| 259 |
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endif |
| 260 |
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if (allocated(groupStartLocal)) then |
| 261 |
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deallocate(groupStartLocal) |
| 262 |
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endif |
| 263 |
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#else |
| 264 |
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allocate(groupStartRow(nGroups+1),stat=alloc_stat) |
| 265 |
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if (alloc_stat /= 0 ) then |
| 266 |
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status = -1 |
| 267 |
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return |
| 268 |
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endif |
| 269 |
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allocate(groupStartCol(nGroups+1),stat=alloc_stat) |
| 270 |
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if (alloc_stat /= 0 ) then |
| 271 |
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status = -1 |
| 272 |
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return |
| 273 |
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endif |
| 274 |
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allocate(groupListRow(nLocal),stat=alloc_stat) |
| 275 |
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if (alloc_stat /= 0 ) then |
| 276 |
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status = -1 |
| 277 |
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return |
| 278 |
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endif |
| 279 |
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allocate(groupListCol(nLocal),stat=alloc_stat) |
| 280 |
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if (alloc_stat /= 0 ) then |
| 281 |
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status = -1 |
| 282 |
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return |
| 283 |
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endif |
| 284 |
|
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allocate(mfactRow(nLocal),stat=alloc_stat) |
| 285 |
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if (alloc_stat /= 0 ) then |
| 286 |
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status = -1 |
| 287 |
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return |
| 288 |
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endif |
| 289 |
|
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allocate(mfactCol(nLocal),stat=alloc_stat) |
| 290 |
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if (alloc_stat /= 0 ) then |
| 291 |
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status = -1 |
| 292 |
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return |
| 293 |
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endif |
| 294 |
|
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do i = 1, nGroups |
| 295 |
|
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groupStartRow(i) = CgroupStart(i) |
| 296 |
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groupStartCol(i) = CgroupStart(i) |
| 297 |
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end do |
| 298 |
gezelter |
1199 |
groupStartRow(nGroups+1) = nLocal + 1 |
| 299 |
|
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groupStartCol(nGroups+1) = nLocal + 1 |
| 300 |
tim |
1198 |
do i = 1, nLocal |
| 301 |
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groupListRow(i) = CgroupList(i) |
| 302 |
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groupListCol(i) = CgroupList(i) |
| 303 |
|
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mfactRow(i) = Cmfact(i) |
| 304 |
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mfactCol(i) = Cmfact(i) |
| 305 |
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end do |
| 306 |
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| 307 |
chuckv |
648 |
#endif |
| 308 |
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| 309 |
tim |
1198 |
|
| 310 |
chuckv |
648 |
! We build the local atid's for both mpi and nonmpi |
| 311 |
gezelter |
490 |
do i = 1, nLocal |
| 312 |
mmeineke |
377 |
|
| 313 |
|
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me = getFirstMatchingElement(atypes, "c_ident", c_idents(i)) |
| 314 |
|
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atid(i) = me |
| 315 |
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| 316 |
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enddo |
| 317 |
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| 318 |
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do i = 1, nExcludes_Local |
| 319 |
|
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excludesLocal(1,i) = CexcludesLocal(1,i) |
| 320 |
|
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excludesLocal(2,i) = CexcludesLocal(2,i) |
| 321 |
|
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enddo |
| 322 |
gezelter |
1183 |
|
| 323 |
|
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maxSkipsForAtom = 0 |
| 324 |
tim |
1206 |
#ifdef IS_MPI |
| 325 |
|
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do j = 1, nAtomsInRow |
| 326 |
|
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#else |
| 327 |
gezelter |
1183 |
do j = 1, nLocal |
| 328 |
tim |
1206 |
#endif |
| 329 |
gezelter |
1183 |
nSkipsForAtom(j) = 0 |
| 330 |
|
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#ifdef IS_MPI |
| 331 |
tim |
1198 |
id1 = AtomRowToGlobal(j) |
| 332 |
gezelter |
1183 |
#else |
| 333 |
|
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id1 = j |
| 334 |
|
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#endif |
| 335 |
|
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do i = 1, nExcludes_Local |
| 336 |
|
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if (excludesLocal(1,i) .eq. id1 ) then |
| 337 |
|
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nSkipsForAtom(j) = nSkipsForAtom(j) + 1 |
| 338 |
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| 339 |
|
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if (nSkipsForAtom(j) .gt. maxSkipsForAtom) then |
| 340 |
|
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maxSkipsForAtom = nSkipsForAtom(j) |
| 341 |
|
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endif |
| 342 |
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endif |
| 343 |
|
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if (excludesLocal(2,i) .eq. id1 ) then |
| 344 |
|
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nSkipsForAtom(j) = nSkipsForAtom(j) + 1 |
| 345 |
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| 346 |
|
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if (nSkipsForAtom(j) .gt. maxSkipsForAtom) then |
| 347 |
|
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maxSkipsForAtom = nSkipsForAtom(j) |
| 348 |
|
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endif |
| 349 |
|
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endif |
| 350 |
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end do |
| 351 |
|
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enddo |
| 352 |
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|
| 353 |
tim |
1206 |
#ifdef IS_MPI |
| 354 |
|
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allocate(skipsForAtom(nAtomsInRow, maxSkipsForAtom), stat=alloc_stat) |
| 355 |
|
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#else |
| 356 |
gezelter |
1183 |
allocate(skipsForAtom(nLocal, maxSkipsForAtom), stat=alloc_stat) |
| 357 |
tim |
1206 |
#endif |
| 358 |
gezelter |
1183 |
if (alloc_stat /= 0 ) then |
| 359 |
|
|
write(*,*) 'Could not allocate skipsForAtom array' |
| 360 |
|
|
return |
| 361 |
|
|
endif |
| 362 |
|
|
|
| 363 |
tim |
1206 |
#ifdef IS_MPI |
| 364 |
|
|
do j = 1, nAtomsInRow |
| 365 |
|
|
#else |
| 366 |
gezelter |
1183 |
do j = 1, nLocal |
| 367 |
tim |
1206 |
#endif |
| 368 |
gezelter |
1183 |
nSkipsForAtom(j) = 0 |
| 369 |
|
|
#ifdef IS_MPI |
| 370 |
tim |
1198 |
id1 = AtomRowToGlobal(j) |
| 371 |
gezelter |
1183 |
#else |
| 372 |
|
|
id1 = j |
| 373 |
|
|
#endif |
| 374 |
|
|
do i = 1, nExcludes_Local |
| 375 |
|
|
if (excludesLocal(1,i) .eq. id1 ) then |
| 376 |
|
|
nSkipsForAtom(j) = nSkipsForAtom(j) + 1 |
| 377 |
tim |
1206 |
! exclude lists have global ID's so this line is |
| 378 |
|
|
! the same in MPI and non-MPI |
| 379 |
gezelter |
1183 |
id2 = excludesLocal(2,i) |
| 380 |
|
|
skipsForAtom(j, nSkipsForAtom(j)) = id2 |
| 381 |
|
|
endif |
| 382 |
|
|
if (excludesLocal(2, i) .eq. id2 ) then |
| 383 |
|
|
nSkipsForAtom(j) = nSkipsForAtom(j) + 1 |
| 384 |
tim |
1206 |
! exclude lists have global ID's so this line is |
| 385 |
|
|
! the same in MPI and non-MPI |
| 386 |
gezelter |
1183 |
id2 = excludesLocal(1,i) |
| 387 |
|
|
skipsForAtom(j, nSkipsForAtom(j)) = id2 |
| 388 |
|
|
endif |
| 389 |
|
|
end do |
| 390 |
|
|
enddo |
| 391 |
mmeineke |
377 |
|
| 392 |
|
|
do i = 1, nExcludes_Global |
| 393 |
|
|
excludesGlobal(i) = CexcludesGlobal(i) |
| 394 |
|
|
enddo |
| 395 |
mmeineke |
435 |
|
| 396 |
gezelter |
490 |
do i = 1, nGlobal |
| 397 |
gezelter |
483 |
molMemberShipList(i) = CmolMembership(i) |
| 398 |
gezelter |
1150 |
enddo |
| 399 |
|
|
|
| 400 |
mmeineke |
377 |
if (status == 0) simulation_setup_complete = .true. |
| 401 |
|
|
|
| 402 |
|
|
end subroutine SimulationSetup |
| 403 |
|
|
|
| 404 |
mmeineke |
569 |
subroutine setBox(cHmat, cHmatInv, cBoxIsOrthorhombic) |
| 405 |
gezelter |
570 |
real(kind=dp), dimension(3,3) :: cHmat, cHmatInv |
| 406 |
mmeineke |
569 |
integer :: cBoxIsOrthorhombic |
| 407 |
mmeineke |
377 |
integer :: smallest, status, i |
| 408 |
gezelter |
570 |
|
| 409 |
mmeineke |
569 |
Hmat = cHmat |
| 410 |
|
|
HmatInv = cHmatInv |
| 411 |
gezelter |
570 |
if (cBoxIsOrthorhombic .eq. 0 ) then |
| 412 |
mmeineke |
569 |
boxIsOrthorhombic = .false. |
| 413 |
gezelter |
570 |
else |
| 414 |
|
|
boxIsOrthorhombic = .true. |
| 415 |
mmeineke |
569 |
endif |
| 416 |
|
|
|
| 417 |
mmeineke |
377 |
return |
| 418 |
mmeineke |
569 |
end subroutine setBox |
| 419 |
mmeineke |
377 |
|
| 420 |
|
|
function getDielect() result(dielect) |
| 421 |
|
|
real( kind = dp ) :: dielect |
| 422 |
|
|
dielect = thisSim%dielect |
| 423 |
|
|
end function getDielect |
| 424 |
|
|
|
| 425 |
|
|
function SimUsesPBC() result(doesit) |
| 426 |
|
|
logical :: doesit |
| 427 |
|
|
doesit = thisSim%SIM_uses_PBC |
| 428 |
|
|
end function SimUsesPBC |
| 429 |
|
|
|
| 430 |
|
|
function SimUsesLJ() result(doesit) |
| 431 |
|
|
logical :: doesit |
| 432 |
|
|
doesit = thisSim%SIM_uses_LJ |
| 433 |
|
|
end function SimUsesLJ |
| 434 |
|
|
|
| 435 |
|
|
function SimUsesSticky() result(doesit) |
| 436 |
|
|
logical :: doesit |
| 437 |
|
|
doesit = thisSim%SIM_uses_sticky |
| 438 |
|
|
end function SimUsesSticky |
| 439 |
|
|
|
| 440 |
gezelter |
941 |
function SimUsesCharges() result(doesit) |
| 441 |
|
|
logical :: doesit |
| 442 |
|
|
doesit = thisSim%SIM_uses_charges |
| 443 |
|
|
end function SimUsesCharges |
| 444 |
|
|
|
| 445 |
mmeineke |
377 |
function SimUsesDipoles() result(doesit) |
| 446 |
|
|
logical :: doesit |
| 447 |
|
|
doesit = thisSim%SIM_uses_dipoles |
| 448 |
|
|
end function SimUsesDipoles |
| 449 |
|
|
|
| 450 |
|
|
function SimUsesRF() result(doesit) |
| 451 |
|
|
logical :: doesit |
| 452 |
|
|
doesit = thisSim%SIM_uses_RF |
| 453 |
|
|
end function SimUsesRF |
| 454 |
|
|
|
| 455 |
|
|
function SimUsesGB() result(doesit) |
| 456 |
|
|
logical :: doesit |
| 457 |
|
|
doesit = thisSim%SIM_uses_GB |
| 458 |
|
|
end function SimUsesGB |
| 459 |
|
|
|
| 460 |
|
|
function SimUsesEAM() result(doesit) |
| 461 |
|
|
logical :: doesit |
| 462 |
|
|
doesit = thisSim%SIM_uses_EAM |
| 463 |
|
|
end function SimUsesEAM |
| 464 |
|
|
|
| 465 |
|
|
function SimUsesDirectionalAtoms() result(doesit) |
| 466 |
|
|
logical :: doesit |
| 467 |
|
|
doesit = thisSim%SIM_uses_dipoles .or. thisSim%SIM_uses_sticky .or. & |
| 468 |
|
|
thisSim%SIM_uses_GB .or. thisSim%SIM_uses_RF |
| 469 |
|
|
end function SimUsesDirectionalAtoms |
| 470 |
|
|
|
| 471 |
|
|
function SimRequiresPrepairCalc() result(doesit) |
| 472 |
|
|
logical :: doesit |
| 473 |
|
|
doesit = thisSim%SIM_uses_EAM |
| 474 |
|
|
end function SimRequiresPrepairCalc |
| 475 |
|
|
|
| 476 |
|
|
function SimRequiresPostpairCalc() result(doesit) |
| 477 |
|
|
logical :: doesit |
| 478 |
|
|
doesit = thisSim%SIM_uses_RF |
| 479 |
|
|
end function SimRequiresPostpairCalc |
| 480 |
|
|
|
| 481 |
|
|
subroutine InitializeSimGlobals(thisStat) |
| 482 |
|
|
integer, intent(out) :: thisStat |
| 483 |
|
|
integer :: alloc_stat |
| 484 |
|
|
|
| 485 |
|
|
thisStat = 0 |
| 486 |
|
|
|
| 487 |
|
|
call FreeSimGlobals() |
| 488 |
gezelter |
1183 |
|
| 489 |
|
|
allocate(nSkipsForAtom(nLocal), stat=alloc_stat) |
| 490 |
|
|
if (alloc_stat /= 0 ) then |
| 491 |
|
|
thisStat = -1 |
| 492 |
|
|
return |
| 493 |
|
|
endif |
| 494 |
mmeineke |
377 |
|
| 495 |
|
|
allocate(excludesLocal(2,nExcludes_Local), stat=alloc_stat) |
| 496 |
|
|
if (alloc_stat /= 0 ) then |
| 497 |
|
|
thisStat = -1 |
| 498 |
|
|
return |
| 499 |
|
|
endif |
| 500 |
|
|
|
| 501 |
|
|
allocate(excludesGlobal(nExcludes_Global), stat=alloc_stat) |
| 502 |
|
|
if (alloc_stat /= 0 ) then |
| 503 |
|
|
thisStat = -1 |
| 504 |
|
|
return |
| 505 |
|
|
endif |
| 506 |
chuckv |
482 |
|
| 507 |
mmeineke |
491 |
allocate(molMembershipList(nGlobal), stat=alloc_stat) |
| 508 |
chuckv |
482 |
if (alloc_stat /= 0 ) then |
| 509 |
|
|
thisStat = -1 |
| 510 |
|
|
return |
| 511 |
|
|
endif |
| 512 |
mmeineke |
377 |
|
| 513 |
|
|
end subroutine InitializeSimGlobals |
| 514 |
|
|
|
| 515 |
|
|
subroutine FreeSimGlobals() |
| 516 |
|
|
|
| 517 |
|
|
!We free in the opposite order in which we allocate in. |
| 518 |
gezelter |
483 |
|
| 519 |
gezelter |
1183 |
if (allocated(skipsForAtom)) deallocate(skipsForAtom) |
| 520 |
tim |
1198 |
if (allocated(mfactCol)) deallocate(mfactCol) |
| 521 |
|
|
if (allocated(mfactRow)) deallocate(mfactRow) |
| 522 |
|
|
if (allocated(groupListCol)) deallocate(groupListCol) |
| 523 |
|
|
if (allocated(groupListRow)) deallocate(groupListRow) |
| 524 |
|
|
if (allocated(groupStartCol)) deallocate(groupStartCol) |
| 525 |
|
|
if (allocated(groupStartRow)) deallocate(groupStartRow) |
| 526 |
gezelter |
483 |
if (allocated(molMembershipList)) deallocate(molMembershipList) |
| 527 |
mmeineke |
377 |
if (allocated(excludesGlobal)) deallocate(excludesGlobal) |
| 528 |
|
|
if (allocated(excludesLocal)) deallocate(excludesLocal) |
| 529 |
gezelter |
1150 |
|
| 530 |
mmeineke |
377 |
end subroutine FreeSimGlobals |
| 531 |
gezelter |
1150 |
|
| 532 |
mmeineke |
491 |
pure function getNlocal() result(n) |
| 533 |
|
|
integer :: n |
| 534 |
|
|
n = nLocal |
| 535 |
mmeineke |
377 |
end function getNlocal |
| 536 |
|
|
|
| 537 |
gezelter |
1150 |
|
| 538 |
mmeineke |
377 |
end module simulation |
