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module simulation |
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use definitions |
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use status |
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use linearAlgebra |
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use neighborLists |
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use force_globals |
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use vector_class |
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#define __FORTRAN90 |
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#include "brains/fSimulation.h" |
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#include "UseTheForce/fSwitchingFunction.h" |
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#include "UseTheForce/DarkSide/fElectrostaticSummationMethod.h" |
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type (simtype), public, save :: thisSim |
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real(kind=dp), allocatable, dimension(:), public :: mfactCol |
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real(kind=dp), allocatable, dimension(:), public :: mfactLocal |
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|
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logical, allocatable, dimension(:) :: simHasAtypeMap |
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#ifdef IS_MPI |
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logical, allocatable, dimension(:) :: simHasAtypeMapTemp |
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#endif |
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|
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real(kind=dp), public, dimension(3,3), save :: Hmat, HmatInv |
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real(kind=dp), save :: DangerRcut |
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logical, public, save :: boxIsOrthorhombic |
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|
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public :: SimulationSetup |
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public :: getNlocal |
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public :: setBox |
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public :: checkBox |
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public :: getDielect |
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public :: SimUsesPBC |
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public :: SimUsesCharges |
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public :: SimUsesDipoles |
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public :: SimUsesSticky |
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public :: SimUsesStickyPower |
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public :: SimUsesGayBerne |
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public :: SimUsesEAM |
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public :: SimUsesShapes |
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public :: SimUsesFLARB |
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public :: SimUsesRF |
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public :: SimUsesSF |
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public :: SimRequiresPrepairCalc |
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public :: SimRequiresPostpairCalc |
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|
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public :: SimHasAtype |
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public :: SimUsesSC |
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public :: SimUsesMEAM |
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public :: setHmatDangerousRcutValue |
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contains |
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molMemberShipList(i) = CmolMembership(i) |
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enddo |
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if (status == 0) simulation_setup_complete = .true. |
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call createSimHasAtype(alloc_stat) |
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if (alloc_stat /= 0) then |
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status = -1 |
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end if |
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|
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if (status == 0) simulation_setup_complete = .true. |
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end subroutine SimulationSetup |
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subroutine setBox(cHmat, cHmatInv, cBoxIsOrthorhombic) |
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real(kind=dp), dimension(3,3) :: cHmat, cHmatInv |
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integer :: cBoxIsOrthorhombic |
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integer :: smallest, status, i |
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integer :: smallest, status |
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Hmat = cHmat |
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HmatInv = cHmatInv |
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boxIsOrthorhombic = .true. |
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endif |
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return |
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call checkBox() |
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return |
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end subroutine setBox |
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|
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subroutine checkBox() |
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|
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integer :: i |
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real(kind=dp), dimension(3) :: hx, hy, hz, ax, ay, az, piped |
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character(len = statusMsgSize) :: errMsg |
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|
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hx = Hmat(1,:) |
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hy = Hmat(2,:) |
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hz = Hmat(3,:) |
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|
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ax = cross_product(hy, hz) |
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ay = cross_product(hx, hz) |
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az = cross_product(hx, hy) |
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ax = ax / length(ax) |
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ay = ay / length(ay) |
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az = az / length(az) |
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|
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piped(1) = abs(dot_product(ax, hx)) |
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piped(2) = abs(dot_product(ay, hy)) |
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piped(3) = abs(dot_product(az, hz)) |
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|
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do i = 1, 3 |
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if ((0.5_dp * piped(i)).lt.DangerRcut) then |
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write(errMsg, '(a94,f9.4,a1)') 'One of the dimensions of the Periodic ' & |
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// 'Box is smaller than ' // newline // tab // & |
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'the largest cutoff radius' // & |
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' (rCut = ', DangerRcut, ')' |
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call handleError("checkBox", errMsg) |
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end if |
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enddo |
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return |
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end subroutine checkBox |
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|
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function getDielect() result(dielect) |
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real( kind = dp ) :: dielect |
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dielect = thisSim%dielect |
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function SimUsesDirectionalAtoms() result(doesit) |
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logical :: doesit |
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doesit = thisSim%SIM_uses_dipoles .or. thisSim%SIM_uses_sticky .or. & |
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doesit = thisSim%SIM_uses_dipoles .or. thisSim%SIM_uses_Sticky .or. & |
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thisSim%SIM_uses_StickyPower .or. & |
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thisSim%SIM_uses_GayBerne .or. thisSim%SIM_uses_Shapes |
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end function SimUsesDirectionalAtoms |
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|
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doesit = thisSim%SIM_uses_Sticky |
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end function SimUsesSticky |
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function SimUsesStickyPower() result(doesit) |
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logical :: doesit |
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doesit = thisSim%SIM_uses_StickyPower |
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end function SimUsesStickyPower |
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|
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function SimUsesGayBerne() result(doesit) |
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logical :: doesit |
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doesit = thisSim%SIM_uses_GayBerne |
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doesit = thisSim%SIM_uses_EAM |
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end function SimUsesEAM |
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|
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function SimUsesSC() result(doesit) |
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logical :: doesit |
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doesit = thisSim%SIM_uses_SC |
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end function SimUsesSC |
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|
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function SimUsesMEAM() result(doesit) |
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logical :: doesit |
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doesit = thisSim%SIM_uses_MEAM |
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end function SimUsesMEAM |
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|
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|
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function SimUsesShapes() result(doesit) |
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logical :: doesit |
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doesit = thisSim%SIM_uses_Shapes |
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doesit = thisSim%SIM_uses_RF |
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end function SimUsesRF |
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function SimUsesSF() result(doesit) |
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logical :: doesit |
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doesit = thisSim%SIM_uses_SF |
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end function SimUsesSF |
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|
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function SimRequiresPrepairCalc() result(doesit) |
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logical :: doesit |
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doesit = thisSim%SIM_uses_EAM |
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doesit = thisSim%SIM_uses_EAM .or. thisSim%SIM_uses_SC & |
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.or. thisSim%SIM_uses_MEAM |
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end function SimRequiresPrepairCalc |
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|
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function SimRequiresPostpairCalc() result(doesit) |
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logical :: doesit |
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doesit = thisSim%SIM_uses_RF |
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doesit = thisSim%SIM_uses_RF .or. thisSim%SIM_uses_SF |
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end function SimRequiresPostpairCalc |
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subroutine InitializeSimGlobals(thisStat) |
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! Function returns true if the simulation has this atype |
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function SimHasAtype(thisAtype) result(doesit) |
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logical :: doesit |
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integer :: thisAtype |
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doesit = .false. |
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if(.not.allocated(SimHasAtypeMap)) return |
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|
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doesit = SimHasAtypeMap(thisAtype) |
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|
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end function SimHasAtype |
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|
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subroutine createSimHasAtype(status) |
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integer, intent(out) :: status |
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integer :: alloc_stat |
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integer :: me_i |
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integer :: mpiErrors |
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integer :: nAtypes |
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status = 0 |
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|
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nAtypes = getSize(atypes) |
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! Setup logical map for atypes in simulation |
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if (.not.allocated(SimHasAtypeMap)) then |
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allocate(SimHasAtypeMap(nAtypes),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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end if |
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SimHasAtypeMap = .false. |
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end if |
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|
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! Loop through the local atoms and grab the atypes present |
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do me_i = 1,nLocal |
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SimHasAtypeMap(atid(me_i)) = .true. |
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end do |
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! For MPI, we need to know all possible atypes present in |
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! simulation on all processors. Use LOR operation to set map. |
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#ifdef IS_MPI |
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if (.not.allocated(SimHasAtypeMapTemp)) then |
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allocate(SimHasAtypeMapTemp(nAtypes),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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end if |
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end if |
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call mpi_allreduce(SimHasAtypeMap, SimHasAtypeMaptemp, nAtypes, & |
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mpi_logical, MPI_LOR, mpi_comm_world, mpiErrors) |
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simHasAtypeMap = simHasAtypeMapTemp |
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deallocate(simHasAtypeMapTemp) |
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#endif |
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end subroutine createSimHasAtype |
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|
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subroutine InitializeSimGlobals(thisStat) |
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integer, intent(out) :: thisStat |
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integer :: alloc_stat |
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|
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n = nLocal |
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end function getNlocal |
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subroutine setHmatDangerousRcutValue(dangerWillRobinson) |
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real(kind=dp), intent(in) :: dangerWillRobinson |
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DangerRcut = dangerWillRobinson |
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|
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call checkBox() |
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|
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return |
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end subroutine setHmatDangerousRcutValue |
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|
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|
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|
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end module simulation |
