| 6 |
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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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– |
use lj |
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#ifdef IS_MPI |
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use mpiSimulation |
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#endif |
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integer, public, save :: nExcludes_Local = 0 |
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integer, allocatable, dimension(:,:), public :: excludesLocal |
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integer, allocatable, dimension(:), public :: excludesGlobal |
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+ |
integer, allocatable, dimension(:), public :: molMembershipList |
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|
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real(kind=dp), save :: rcut2 = 0.0_DP |
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real(kind=dp), save :: rcut6 = 0.0_DP |
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contains |
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|
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subroutine SimulationSetup(setThisSim, nComponents, c_idents, & |
| 71 |
< |
CnLocalExcludes, CexcludesLocal, CnGlobalExcludes, CexcludesGlobal, & |
| 71 |
> |
CnLocalExcludes, CexcludesLocal, CnGlobalExcludes, CexcludesGlobal, CmolMembership, & |
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status) |
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|
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type (simtype) :: setThisSim |
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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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+ |
integer, dimension(nComponents),intent(in) :: CmolMembership |
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!! Result status, success = 0, status = -1 |
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integer, intent(out) :: status |
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integer :: i, me, thisStat, alloc_stat, myNode |
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call InitializeForceGlobals(natoms, 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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enddo |
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#endif |
| 173 |
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|
| 171 |
– |
!! Create neighbor lists |
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– |
call expandNeighborList(nComponents, thisStat) |
| 173 |
– |
if (thisStat /= 0) then |
| 174 |
– |
status = -1 |
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– |
return |
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– |
endif |
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|
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do i = 1, nExcludes_Local |
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do i = 1, nExcludes_Global |
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excludesGlobal(i) = CexcludesGlobal(i) |
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enddo |
| 184 |
< |
|
| 184 |
> |
|
| 185 |
> |
molMemberShipList = CmolMembership |
| 186 |
> |
|
| 187 |
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if (status == 0) simulation_setup_complete = .true. |
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end subroutine SimulationSetup |
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thisSim%box = new_box_size |
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box = thisSim%box |
| 197 |
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|
| 199 |
– |
smallest = 1 |
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– |
do i = 2, 3 |
| 201 |
– |
if (new_box_size(i) .lt. new_box_size(smallest)) smallest = i |
| 202 |
– |
end do |
| 203 |
– |
if (thisSim%rcut .gt. 0.5_dp * new_box_size(smallest)) & |
| 204 |
– |
call setRcut(0.5_dp * new_box_size(smallest), status) |
| 198 |
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return |
| 199 |
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end subroutine setBox_3d |
| 200 |
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|
| 203 |
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real(kind=dp) :: new_box_size |
| 204 |
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thisSim%box(dim) = new_box_size |
| 205 |
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box(dim) = thisSim%box(dim) |
| 213 |
– |
if (thisSim%rcut .gt. 0.5_dp * new_box_size) & |
| 214 |
– |
call setRcut(0.5_dp * new_box_size, status) |
| 206 |
|
end subroutine setBox_1d |
| 207 |
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|
| 208 |
|
subroutine setRcut(new_rcut, status) |
| 211 |
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thisSim%rcut = new_rcut |
| 212 |
|
rcut2 = thisSim%rcut * thisSim%rcut |
| 213 |
|
rcut6 = rcut2 * rcut2 * rcut2 |
| 223 |
– |
myStatus = 0 |
| 224 |
– |
call LJ_new_rcut(new_rcut, myStatus) |
| 225 |
– |
if (myStatus .ne. 0) then |
| 226 |
– |
write(default_error, *) 'LJ module refused our rcut!' |
| 227 |
– |
status = -1 |
| 228 |
– |
return |
| 229 |
– |
endif |
| 214 |
|
status = 0 |
| 215 |
|
return |
| 216 |
|
end subroutine setRcut |
| 348 |
|
thisStat = -1 |
| 349 |
|
return |
| 350 |
|
endif |
| 351 |
+ |
|
| 352 |
+ |
allocate(molMembershipList(getNlocal()), stat=alloc_stat) |
| 353 |
+ |
if (alloc_stat /= 0 ) then |
| 354 |
+ |
thisStat = -1 |
| 355 |
+ |
return |
| 356 |
+ |
endif |
| 357 |
|
|
| 358 |
|
end subroutine InitializeSimGlobals |
| 359 |
|
|
| 363 |
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|
| 364 |
|
if (allocated(excludesGlobal)) deallocate(excludesGlobal) |
| 365 |
|
if (allocated(excludesLocal)) deallocate(excludesLocal) |
| 366 |
< |
|
| 366 |
> |
if (allocated(molMembershipList)) deallocate(molMembershipList) |
| 367 |
|
end subroutine FreeSimGlobals |
| 368 |
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|
| 369 |
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pure function getNlocal() result(nlocal) |
