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gezelter |
1610 |
!! doForces.F90 |
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!! module doForces |
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!! Calculates Long Range forces. |
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!! @author Charles F. Vardeman II |
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!! @author Matthew Meineke |
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chrisfen |
1688 |
!! @version $Id: doForces.F90,v 1.6 2004-10-29 22:28:12 chrisfen Exp $, $Date: 2004-10-29 22:28:12 $, $Name: not supported by cvs2svn $, $Revision: 1.6 $ |
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gezelter |
1610 |
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module doForces |
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use force_globals |
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use simulation |
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use definitions |
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use atype_module |
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use switcheroo |
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use neighborLists |
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use lj |
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use sticky_pair |
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use dipole_dipole |
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use charge_charge |
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use reaction_field |
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use gb_pair |
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chrisfen |
1636 |
use shapes |
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gezelter |
1610 |
use vector_class |
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use eam |
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use status |
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#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 "UseTheForce/fSwitchingFunction.h" |
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INTEGER, PARAMETER:: PREPAIR_LOOP = 1 |
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INTEGER, PARAMETER:: PAIR_LOOP = 2 |
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logical, save :: haveRlist = .false. |
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logical, save :: haveNeighborList = .false. |
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logical, save :: haveSIMvariables = .false. |
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logical, save :: havePropertyMap = .false. |
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logical, save :: haveSaneForceField = .false. |
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gezelter |
1634 |
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logical, save :: FF_uses_DirectionalAtoms |
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logical, save :: FF_uses_LennardJones |
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logical, save :: FF_uses_Electrostatic |
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gezelter |
1610 |
logical, save :: FF_uses_charges |
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logical, save :: FF_uses_dipoles |
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gezelter |
1634 |
logical, save :: FF_uses_sticky |
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logical, save :: FF_uses_GayBerne |
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logical, save :: FF_uses_EAM |
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logical, save :: FF_uses_Shapes |
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logical, save :: FF_uses_FLARB |
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gezelter |
1610 |
logical, save :: FF_uses_RF |
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gezelter |
1634 |
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logical, save :: SIM_uses_DirectionalAtoms |
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logical, save :: SIM_uses_LennardJones |
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logical, save :: SIM_uses_Electrostatics |
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logical, save :: SIM_uses_Charges |
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logical, save :: SIM_uses_Dipoles |
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logical, save :: SIM_uses_Sticky |
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logical, save :: SIM_uses_GayBerne |
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logical, save :: SIM_uses_EAM |
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logical, save :: SIM_uses_Shapes |
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logical, save :: SIM_uses_FLARB |
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gezelter |
1610 |
logical, save :: SIM_uses_RF |
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logical, save :: SIM_requires_postpair_calc |
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logical, save :: SIM_requires_prepair_calc |
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logical, save :: SIM_uses_PBC |
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logical, save :: SIM_uses_molecular_cutoffs |
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real(kind=dp), save :: rlist, rlistsq |
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public :: init_FF |
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public :: do_force_loop |
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public :: setRlistDF |
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#ifdef PROFILE |
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public :: getforcetime |
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real, save :: forceTime = 0 |
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real :: forceTimeInitial, forceTimeFinal |
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integer :: nLoops |
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#endif |
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type :: Properties |
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gezelter |
1634 |
logical :: is_Directional = .false. |
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logical :: is_LennardJones = .false. |
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logical :: is_Electrostatic = .false. |
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logical :: is_Charge = .false. |
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logical :: is_Dipole = .false. |
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logical :: is_Sticky = .false. |
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logical :: is_GayBerne = .false. |
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logical :: is_EAM = .false. |
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logical :: is_Shape = .false. |
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logical :: is_FLARB = .false. |
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gezelter |
1610 |
end type Properties |
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type(Properties), dimension(:),allocatable :: PropertyMap |
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contains |
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subroutine setRlistDF( this_rlist ) |
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real(kind=dp) :: this_rlist |
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rlist = this_rlist |
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rlistsq = rlist * rlist |
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haveRlist = .true. |
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end subroutine setRlistDF |
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subroutine createPropertyMap(status) |
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integer :: nAtypes |
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integer :: status |
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integer :: i |
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logical :: thisProperty |
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real (kind=DP) :: thisDPproperty |
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status = 0 |
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nAtypes = getSize(atypes) |
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if (nAtypes == 0) then |
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status = -1 |
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return |
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end if |
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if (.not. allocated(PropertyMap)) then |
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allocate(PropertyMap(nAtypes)) |
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endif |
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do i = 1, nAtypes |
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gezelter |
1634 |
call getElementProperty(atypes, i, "is_Directional", thisProperty) |
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PropertyMap(i)%is_Directional = thisProperty |
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gezelter |
1610 |
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gezelter |
1634 |
call getElementProperty(atypes, i, "is_LennardJones", thisProperty) |
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PropertyMap(i)%is_LennardJones = thisProperty |
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call getElementProperty(atypes, i, "is_Electrostatic", thisProperty) |
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PropertyMap(i)%is_Electrostatic = thisProperty |
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gezelter |
1610 |
call getElementProperty(atypes, i, "is_Charge", thisProperty) |
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PropertyMap(i)%is_Charge = thisProperty |
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gezelter |
1634 |
call getElementProperty(atypes, i, "is_Dipole", thisProperty) |
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PropertyMap(i)%is_Dipole = thisProperty |
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gezelter |
1610 |
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gezelter |
1634 |
call getElementProperty(atypes, i, "is_Sticky", thisProperty) |
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PropertyMap(i)%is_Sticky = thisProperty |
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gezelter |
1610 |
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gezelter |
1634 |
call getElementProperty(atypes, i, "is_GayBerne", thisProperty) |
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PropertyMap(i)%is_GayBerne = thisProperty |
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gezelter |
1610 |
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call getElementProperty(atypes, i, "is_EAM", thisProperty) |
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PropertyMap(i)%is_EAM = thisProperty |
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gezelter |
1634 |
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call getElementProperty(atypes, i, "is_Shape", thisProperty) |
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PropertyMap(i)%is_Shape = thisProperty |
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call getElementProperty(atypes, i, "is_FLARB", thisProperty) |
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PropertyMap(i)%is_FLARB = thisProperty |
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gezelter |
1610 |
end do |
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havePropertyMap = .true. |
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end subroutine createPropertyMap |
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subroutine setSimVariables() |
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gezelter |
1634 |
SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms() |
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SIM_uses_LennardJones = SimUsesLennardJones() |
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SIM_uses_Electrostatics = SimUsesElectrostatics() |
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SIM_uses_Charges = SimUsesCharges() |
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SIM_uses_Dipoles = SimUsesDipoles() |
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SIM_uses_Sticky = SimUsesSticky() |
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SIM_uses_GayBerne = SimUsesGayBerne() |
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SIM_uses_EAM = SimUsesEAM() |
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SIM_uses_Shapes = SimUsesShapes() |
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SIM_uses_FLARB = SimUsesFLARB() |
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gezelter |
1610 |
SIM_uses_RF = SimUsesRF() |
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SIM_requires_postpair_calc = SimRequiresPostpairCalc() |
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SIM_requires_prepair_calc = SimRequiresPrepairCalc() |
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SIM_uses_PBC = SimUsesPBC() |
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haveSIMvariables = .true. |
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return |
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end subroutine setSimVariables |
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subroutine doReadyCheck(error) |
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integer, intent(out) :: error |
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integer :: myStatus |
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error = 0 |
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if (.not. havePropertyMap) then |
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myStatus = 0 |
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call createPropertyMap(myStatus) |
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if (myStatus .ne. 0) then |
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write(default_error, *) 'createPropertyMap failed in doForces!' |
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error = -1 |
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return |
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endif |
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endif |
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if (.not. haveSIMvariables) then |
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call setSimVariables() |
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endif |
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if (.not. haveRlist) then |
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write(default_error, *) 'rList has not been set in doForces!' |
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error = -1 |
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return |
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endif |
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if (.not. haveNeighborList) then |
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write(default_error, *) 'neighbor list has not been initialized in doForces!' |
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error = -1 |
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return |
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end if |
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if (.not. haveSaneForceField) then |
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write(default_error, *) 'Force Field is not sane in doForces!' |
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error = -1 |
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return |
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end if |
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#ifdef IS_MPI |
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if (.not. isMPISimSet()) then |
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write(default_error,*) "ERROR: mpiSimulation has not been initialized!" |
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error = -1 |
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return |
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endif |
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#endif |
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return |
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end subroutine doReadyCheck |
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gezelter |
1628 |
subroutine init_FF(use_RF_c, thisStat) |
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gezelter |
1610 |
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logical, intent(in) :: use_RF_c |
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integer, intent(out) :: thisStat |
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integer :: my_status, nMatches |
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integer, pointer :: MatchList(:) => null() |
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real(kind=dp) :: rcut, rrf, rt, dielect |
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!! assume things are copacetic, unless they aren't |
| 254 |
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thisStat = 0 |
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!! Fortran's version of a cast: |
| 257 |
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FF_uses_RF = use_RF_c |
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!! init_FF is called *after* all of the atom types have been |
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!! defined in atype_module using the new_atype subroutine. |
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!! |
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!! this will scan through the known atypes and figure out what |
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!! interactions are used by the force field. |
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gezelter |
1634 |
FF_uses_DirectionalAtoms = .false. |
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FF_uses_LennardJones = .false. |
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FF_uses_Electrostatic = .false. |
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FF_uses_Charges = .false. |
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FF_uses_Dipoles = .false. |
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FF_uses_Sticky = .false. |
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FF_uses_GayBerne = .false. |
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gezelter |
1610 |
FF_uses_EAM = .false. |
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gezelter |
1634 |
FF_uses_Shapes = .false. |
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FF_uses_FLARB = .false. |
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gezelter |
1610 |
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gezelter |
1634 |
call getMatchingElementList(atypes, "is_Directional", .true., & |
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nMatches, MatchList) |
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if (nMatches .gt. 0) FF_uses_DirectionalAtoms = .true. |
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call getMatchingElementList(atypes, "is_LennardJones", .true., & |
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nMatches, MatchList) |
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if (nMatches .gt. 0) FF_uses_LennardJones = .true. |
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gezelter |
1628 |
|
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gezelter |
1634 |
call getMatchingElementList(atypes, "is_Electrostatic", .true., & |
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nMatches, MatchList) |
| 286 |
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if (nMatches .gt. 0) then |
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FF_uses_Electrostatic = .true. |
| 288 |
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endif |
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| 290 |
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call getMatchingElementList(atypes, "is_Charge", .true., & |
| 291 |
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nMatches, MatchList) |
| 292 |
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if (nMatches .gt. 0) then |
| 293 |
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FF_uses_charges = .true. |
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FF_uses_electrostatic = .true. |
| 295 |
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endif |
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gezelter |
1628 |
|
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gezelter |
1634 |
call getMatchingElementList(atypes, "is_Dipole", .true., & |
| 298 |
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nMatches, MatchList) |
| 299 |
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if (nMatches .gt. 0) then |
| 300 |
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FF_uses_dipoles = .true. |
| 301 |
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FF_uses_electrostatic = .true. |
| 302 |
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FF_uses_DirectionalAtoms = .true. |
| 303 |
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endif |
| 304 |
gezelter |
1610 |
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| 305 |
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call getMatchingElementList(atypes, "is_Sticky", .true., nMatches, & |
| 306 |
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MatchList) |
| 307 |
gezelter |
1634 |
if (nMatches .gt. 0) then |
| 308 |
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FF_uses_Sticky = .true. |
| 309 |
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FF_uses_DirectionalAtoms = .true. |
| 310 |
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endif |
| 311 |
gezelter |
1610 |
|
| 312 |
gezelter |
1634 |
call getMatchingElementList(atypes, "is_GayBerne", .true., & |
| 313 |
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nMatches, MatchList) |
| 314 |
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if (nMatches .gt. 0) then |
| 315 |
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FF_uses_GayBerne = .true. |
| 316 |
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FF_uses_DirectionalAtoms = .true. |
| 317 |
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endif |
| 318 |
gezelter |
1610 |
|
| 319 |
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call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList) |
| 320 |
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if (nMatches .gt. 0) FF_uses_EAM = .true. |
| 321 |
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| 322 |
gezelter |
1634 |
call getMatchingElementList(atypes, "is_Shape", .true., & |
| 323 |
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nMatches, MatchList) |
| 324 |
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if (nMatches .gt. 0) then |
| 325 |
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FF_uses_Shapes = .true. |
| 326 |
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FF_uses_DirectionalAtoms = .true. |
| 327 |
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endif |
| 328 |
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| 329 |
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call getMatchingElementList(atypes, "is_FLARB", .true., & |
| 330 |
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nMatches, MatchList) |
| 331 |
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if (nMatches .gt. 0) FF_uses_FLARB = .true. |
| 332 |
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| 333 |
gezelter |
1610 |
!! Assume sanity (for the sake of argument) |
| 334 |
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haveSaneForceField = .true. |
| 335 |
gezelter |
1628 |
|
| 336 |
gezelter |
1610 |
!! check to make sure the FF_uses_RF setting makes sense |
| 337 |
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| 338 |
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if (FF_uses_dipoles) then |
| 339 |
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if (FF_uses_RF) then |
| 340 |
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dielect = getDielect() |
| 341 |
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call initialize_rf(dielect) |
| 342 |
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endif |
| 343 |
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else |
| 344 |
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if (FF_uses_RF) then |
| 345 |
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write(default_error,*) 'Using Reaction Field with no dipoles? Huh?' |
| 346 |
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thisStat = -1 |
| 347 |
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haveSaneForceField = .false. |
| 348 |
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return |
| 349 |
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endif |
| 350 |
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endif |
| 351 |
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| 352 |
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if (FF_uses_sticky) then |
| 353 |
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call check_sticky_FF(my_status) |
| 354 |
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if (my_status /= 0) then |
| 355 |
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thisStat = -1 |
| 356 |
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haveSaneForceField = .false. |
| 357 |
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return |
| 358 |
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end if |
| 359 |
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endif |
| 360 |
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| 361 |
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if (FF_uses_EAM) then |
| 362 |
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call init_EAM_FF(my_status) |
| 363 |
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if (my_status /= 0) then |
| 364 |
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|
write(default_error, *) "init_EAM_FF returned a bad status" |
| 365 |
|
|
thisStat = -1 |
| 366 |
|
|
haveSaneForceField = .false. |
| 367 |
|
|
return |
| 368 |
|
|
end if |
| 369 |
|
|
endif |
| 370 |
|
|
|
| 371 |
gezelter |
1634 |
if (FF_uses_GayBerne) then |
| 372 |
gezelter |
1610 |
call check_gb_pair_FF(my_status) |
| 373 |
|
|
if (my_status .ne. 0) then |
| 374 |
|
|
thisStat = -1 |
| 375 |
|
|
haveSaneForceField = .false. |
| 376 |
|
|
return |
| 377 |
|
|
endif |
| 378 |
|
|
endif |
| 379 |
|
|
|
| 380 |
gezelter |
1634 |
if (FF_uses_GayBerne .and. FF_uses_LennardJones) then |
| 381 |
gezelter |
1610 |
endif |
| 382 |
gezelter |
1634 |
|
| 383 |
gezelter |
1610 |
if (.not. haveNeighborList) then |
| 384 |
|
|
!! Create neighbor lists |
| 385 |
|
|
call expandNeighborList(nLocal, my_status) |
| 386 |
|
|
if (my_Status /= 0) then |
| 387 |
|
|
write(default_error,*) "SimSetup: ExpandNeighborList returned error." |
| 388 |
|
|
thisStat = -1 |
| 389 |
|
|
return |
| 390 |
|
|
endif |
| 391 |
|
|
haveNeighborList = .true. |
| 392 |
gezelter |
1628 |
endif |
| 393 |
gezelter |
1610 |
|
| 394 |
|
|
end subroutine init_FF |
| 395 |
|
|
|
| 396 |
|
|
|
| 397 |
|
|
!! Does force loop over i,j pairs. Calls do_pair to calculates forces. |
| 398 |
|
|
!-------------------------------------------------------------> |
| 399 |
|
|
subroutine do_force_loop(q, q_group, A, u_l, f, t, tau, pot, & |
| 400 |
|
|
do_pot_c, do_stress_c, error) |
| 401 |
|
|
!! Position array provided by C, dimensioned by getNlocal |
| 402 |
|
|
real ( kind = dp ), dimension(3, nLocal) :: q |
| 403 |
|
|
!! molecular center-of-mass position array |
| 404 |
|
|
real ( kind = dp ), dimension(3, nGroups) :: q_group |
| 405 |
|
|
!! Rotation Matrix for each long range particle in simulation. |
| 406 |
|
|
real( kind = dp), dimension(9, nLocal) :: A |
| 407 |
|
|
!! Unit vectors for dipoles (lab frame) |
| 408 |
|
|
real( kind = dp ), dimension(3,nLocal) :: u_l |
| 409 |
|
|
!! Force array provided by C, dimensioned by getNlocal |
| 410 |
|
|
real ( kind = dp ), dimension(3,nLocal) :: f |
| 411 |
|
|
!! Torsion array provided by C, dimensioned by getNlocal |
| 412 |
|
|
real( kind = dp ), dimension(3,nLocal) :: t |
| 413 |
|
|
|
| 414 |
|
|
!! Stress Tensor |
| 415 |
|
|
real( kind = dp), dimension(9) :: tau |
| 416 |
|
|
real ( kind = dp ) :: pot |
| 417 |
|
|
logical ( kind = 2) :: do_pot_c, do_stress_c |
| 418 |
|
|
logical :: do_pot |
| 419 |
|
|
logical :: do_stress |
| 420 |
|
|
logical :: in_switching_region |
| 421 |
|
|
#ifdef IS_MPI |
| 422 |
|
|
real( kind = DP ) :: pot_local |
| 423 |
|
|
integer :: nAtomsInRow |
| 424 |
|
|
integer :: nAtomsInCol |
| 425 |
|
|
integer :: nprocs |
| 426 |
|
|
integer :: nGroupsInRow |
| 427 |
|
|
integer :: nGroupsInCol |
| 428 |
|
|
#endif |
| 429 |
|
|
integer :: natoms |
| 430 |
|
|
logical :: update_nlist |
| 431 |
|
|
integer :: i, j, jstart, jend, jnab |
| 432 |
|
|
integer :: istart, iend |
| 433 |
|
|
integer :: ia, jb, atom1, atom2 |
| 434 |
|
|
integer :: nlist |
| 435 |
|
|
real( kind = DP ) :: ratmsq, rgrpsq, rgrp, vpair, vij |
| 436 |
|
|
real( kind = DP ) :: sw, dswdr, swderiv, mf |
| 437 |
|
|
real(kind=dp),dimension(3) :: d_atm, d_grp, fpair, fij |
| 438 |
|
|
real(kind=dp) :: rfpot, mu_i, virial |
| 439 |
|
|
integer :: me_i, me_j, n_in_i, n_in_j |
| 440 |
|
|
logical :: is_dp_i |
| 441 |
|
|
integer :: neighborListSize |
| 442 |
|
|
integer :: listerror, error |
| 443 |
|
|
integer :: localError |
| 444 |
|
|
integer :: propPack_i, propPack_j |
| 445 |
|
|
integer :: loopStart, loopEnd, loop |
| 446 |
|
|
|
| 447 |
|
|
real(kind=dp) :: listSkin = 1.0 |
| 448 |
|
|
|
| 449 |
|
|
!! initialize local variables |
| 450 |
|
|
|
| 451 |
|
|
#ifdef IS_MPI |
| 452 |
|
|
pot_local = 0.0_dp |
| 453 |
|
|
nAtomsInRow = getNatomsInRow(plan_atom_row) |
| 454 |
|
|
nAtomsInCol = getNatomsInCol(plan_atom_col) |
| 455 |
|
|
nGroupsInRow = getNgroupsInRow(plan_group_row) |
| 456 |
|
|
nGroupsInCol = getNgroupsInCol(plan_group_col) |
| 457 |
|
|
#else |
| 458 |
|
|
natoms = nlocal |
| 459 |
|
|
#endif |
| 460 |
|
|
|
| 461 |
|
|
call doReadyCheck(localError) |
| 462 |
|
|
if ( localError .ne. 0 ) then |
| 463 |
|
|
call handleError("do_force_loop", "Not Initialized") |
| 464 |
|
|
error = -1 |
| 465 |
|
|
return |
| 466 |
|
|
end if |
| 467 |
|
|
call zero_work_arrays() |
| 468 |
|
|
|
| 469 |
|
|
do_pot = do_pot_c |
| 470 |
|
|
do_stress = do_stress_c |
| 471 |
|
|
|
| 472 |
|
|
! Gather all information needed by all force loops: |
| 473 |
|
|
|
| 474 |
|
|
#ifdef IS_MPI |
| 475 |
|
|
|
| 476 |
|
|
call gather(q, q_Row, plan_atom_row_3d) |
| 477 |
|
|
call gather(q, q_Col, plan_atom_col_3d) |
| 478 |
|
|
|
| 479 |
|
|
call gather(q_group, q_group_Row, plan_group_row_3d) |
| 480 |
|
|
call gather(q_group, q_group_Col, plan_group_col_3d) |
| 481 |
|
|
|
| 482 |
gezelter |
1634 |
if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then |
| 483 |
gezelter |
1610 |
call gather(u_l, u_l_Row, plan_atom_row_3d) |
| 484 |
|
|
call gather(u_l, u_l_Col, plan_atom_col_3d) |
| 485 |
|
|
|
| 486 |
|
|
call gather(A, A_Row, plan_atom_row_rotation) |
| 487 |
|
|
call gather(A, A_Col, plan_atom_col_rotation) |
| 488 |
|
|
endif |
| 489 |
|
|
|
| 490 |
|
|
#endif |
| 491 |
|
|
|
| 492 |
|
|
!! Begin force loop timing: |
| 493 |
|
|
#ifdef PROFILE |
| 494 |
|
|
call cpu_time(forceTimeInitial) |
| 495 |
|
|
nloops = nloops + 1 |
| 496 |
|
|
#endif |
| 497 |
|
|
|
| 498 |
|
|
loopEnd = PAIR_LOOP |
| 499 |
|
|
if (FF_RequiresPrepairCalc() .and. SIM_requires_prepair_calc) then |
| 500 |
|
|
loopStart = PREPAIR_LOOP |
| 501 |
|
|
else |
| 502 |
|
|
loopStart = PAIR_LOOP |
| 503 |
|
|
endif |
| 504 |
|
|
|
| 505 |
|
|
do loop = loopStart, loopEnd |
| 506 |
|
|
|
| 507 |
|
|
! See if we need to update neighbor lists |
| 508 |
|
|
! (but only on the first time through): |
| 509 |
|
|
if (loop .eq. loopStart) then |
| 510 |
|
|
#ifdef IS_MPI |
| 511 |
|
|
call checkNeighborList(nGroupsInRow, q_group_row, listSkin, & |
| 512 |
|
|
update_nlist) |
| 513 |
|
|
#else |
| 514 |
|
|
call checkNeighborList(nGroups, q_group, listSkin, & |
| 515 |
|
|
update_nlist) |
| 516 |
|
|
#endif |
| 517 |
|
|
endif |
| 518 |
|
|
|
| 519 |
|
|
if (update_nlist) then |
| 520 |
|
|
!! save current configuration and construct neighbor list |
| 521 |
|
|
#ifdef IS_MPI |
| 522 |
|
|
call saveNeighborList(nGroupsInRow, q_group_row) |
| 523 |
|
|
#else |
| 524 |
|
|
call saveNeighborList(nGroups, q_group) |
| 525 |
|
|
#endif |
| 526 |
|
|
neighborListSize = size(list) |
| 527 |
|
|
nlist = 0 |
| 528 |
|
|
endif |
| 529 |
|
|
|
| 530 |
|
|
istart = 1 |
| 531 |
|
|
#ifdef IS_MPI |
| 532 |
|
|
iend = nGroupsInRow |
| 533 |
|
|
#else |
| 534 |
|
|
iend = nGroups - 1 |
| 535 |
|
|
#endif |
| 536 |
|
|
outer: do i = istart, iend |
| 537 |
|
|
|
| 538 |
|
|
if (update_nlist) point(i) = nlist + 1 |
| 539 |
|
|
|
| 540 |
|
|
n_in_i = groupStartRow(i+1) - groupStartRow(i) |
| 541 |
|
|
|
| 542 |
|
|
if (update_nlist) then |
| 543 |
|
|
#ifdef IS_MPI |
| 544 |
|
|
jstart = 1 |
| 545 |
|
|
jend = nGroupsInCol |
| 546 |
|
|
#else |
| 547 |
|
|
jstart = i+1 |
| 548 |
|
|
jend = nGroups |
| 549 |
|
|
#endif |
| 550 |
|
|
else |
| 551 |
|
|
jstart = point(i) |
| 552 |
|
|
jend = point(i+1) - 1 |
| 553 |
|
|
! make sure group i has neighbors |
| 554 |
|
|
if (jstart .gt. jend) cycle outer |
| 555 |
|
|
endif |
| 556 |
|
|
|
| 557 |
|
|
do jnab = jstart, jend |
| 558 |
|
|
if (update_nlist) then |
| 559 |
|
|
j = jnab |
| 560 |
|
|
else |
| 561 |
|
|
j = list(jnab) |
| 562 |
|
|
endif |
| 563 |
|
|
|
| 564 |
|
|
#ifdef IS_MPI |
| 565 |
|
|
call get_interatomic_vector(q_group_Row(:,i), & |
| 566 |
|
|
q_group_Col(:,j), d_grp, rgrpsq) |
| 567 |
|
|
#else |
| 568 |
|
|
call get_interatomic_vector(q_group(:,i), & |
| 569 |
|
|
q_group(:,j), d_grp, rgrpsq) |
| 570 |
|
|
#endif |
| 571 |
|
|
|
| 572 |
|
|
if (rgrpsq < rlistsq) then |
| 573 |
|
|
if (update_nlist) then |
| 574 |
|
|
nlist = nlist + 1 |
| 575 |
|
|
|
| 576 |
|
|
if (nlist > neighborListSize) then |
| 577 |
|
|
#ifdef IS_MPI |
| 578 |
|
|
call expandNeighborList(nGroupsInRow, listerror) |
| 579 |
|
|
#else |
| 580 |
|
|
call expandNeighborList(nGroups, listerror) |
| 581 |
|
|
#endif |
| 582 |
|
|
if (listerror /= 0) then |
| 583 |
|
|
error = -1 |
| 584 |
|
|
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
| 585 |
|
|
return |
| 586 |
|
|
end if |
| 587 |
|
|
neighborListSize = size(list) |
| 588 |
|
|
endif |
| 589 |
|
|
|
| 590 |
|
|
list(nlist) = j |
| 591 |
|
|
endif |
| 592 |
|
|
|
| 593 |
|
|
if (loop .eq. PAIR_LOOP) then |
| 594 |
|
|
vij = 0.0d0 |
| 595 |
|
|
fij(1:3) = 0.0d0 |
| 596 |
|
|
endif |
| 597 |
|
|
|
| 598 |
|
|
call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, & |
| 599 |
|
|
in_switching_region) |
| 600 |
|
|
|
| 601 |
|
|
n_in_j = groupStartCol(j+1) - groupStartCol(j) |
| 602 |
|
|
|
| 603 |
|
|
do ia = groupStartRow(i), groupStartRow(i+1)-1 |
| 604 |
|
|
|
| 605 |
|
|
atom1 = groupListRow(ia) |
| 606 |
|
|
|
| 607 |
|
|
inner: do jb = groupStartCol(j), groupStartCol(j+1)-1 |
| 608 |
|
|
|
| 609 |
|
|
atom2 = groupListCol(jb) |
| 610 |
|
|
|
| 611 |
|
|
if (skipThisPair(atom1, atom2)) cycle inner |
| 612 |
|
|
|
| 613 |
|
|
if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then |
| 614 |
|
|
d_atm(1:3) = d_grp(1:3) |
| 615 |
|
|
ratmsq = rgrpsq |
| 616 |
|
|
else |
| 617 |
|
|
#ifdef IS_MPI |
| 618 |
|
|
call get_interatomic_vector(q_Row(:,atom1), & |
| 619 |
|
|
q_Col(:,atom2), d_atm, ratmsq) |
| 620 |
|
|
#else |
| 621 |
|
|
call get_interatomic_vector(q(:,atom1), & |
| 622 |
|
|
q(:,atom2), d_atm, ratmsq) |
| 623 |
|
|
#endif |
| 624 |
|
|
endif |
| 625 |
|
|
|
| 626 |
|
|
if (loop .eq. PREPAIR_LOOP) then |
| 627 |
|
|
#ifdef IS_MPI |
| 628 |
|
|
call do_prepair(atom1, atom2, ratmsq, d_atm, sw, & |
| 629 |
|
|
rgrpsq, d_grp, do_pot, do_stress, & |
| 630 |
|
|
u_l, A, f, t, pot_local) |
| 631 |
|
|
#else |
| 632 |
|
|
call do_prepair(atom1, atom2, ratmsq, d_atm, sw, & |
| 633 |
|
|
rgrpsq, d_grp, do_pot, do_stress, & |
| 634 |
|
|
u_l, A, f, t, pot) |
| 635 |
|
|
#endif |
| 636 |
|
|
else |
| 637 |
|
|
#ifdef IS_MPI |
| 638 |
|
|
call do_pair(atom1, atom2, ratmsq, d_atm, sw, & |
| 639 |
|
|
do_pot, & |
| 640 |
|
|
u_l, A, f, t, pot_local, vpair, fpair) |
| 641 |
|
|
#else |
| 642 |
|
|
call do_pair(atom1, atom2, ratmsq, d_atm, sw, & |
| 643 |
|
|
do_pot, & |
| 644 |
|
|
u_l, A, f, t, pot, vpair, fpair) |
| 645 |
|
|
#endif |
| 646 |
|
|
|
| 647 |
|
|
vij = vij + vpair |
| 648 |
|
|
fij(1:3) = fij(1:3) + fpair(1:3) |
| 649 |
|
|
endif |
| 650 |
|
|
enddo inner |
| 651 |
|
|
enddo |
| 652 |
|
|
|
| 653 |
|
|
if (loop .eq. PAIR_LOOP) then |
| 654 |
|
|
if (in_switching_region) then |
| 655 |
|
|
swderiv = vij*dswdr/rgrp |
| 656 |
|
|
fij(1) = fij(1) + swderiv*d_grp(1) |
| 657 |
|
|
fij(2) = fij(2) + swderiv*d_grp(2) |
| 658 |
|
|
fij(3) = fij(3) + swderiv*d_grp(3) |
| 659 |
|
|
|
| 660 |
|
|
do ia=groupStartRow(i), groupStartRow(i+1)-1 |
| 661 |
|
|
atom1=groupListRow(ia) |
| 662 |
|
|
mf = mfactRow(atom1) |
| 663 |
|
|
#ifdef IS_MPI |
| 664 |
|
|
f_Row(1,atom1) = f_Row(1,atom1) + swderiv*d_grp(1)*mf |
| 665 |
|
|
f_Row(2,atom1) = f_Row(2,atom1) + swderiv*d_grp(2)*mf |
| 666 |
|
|
f_Row(3,atom1) = f_Row(3,atom1) + swderiv*d_grp(3)*mf |
| 667 |
|
|
#else |
| 668 |
|
|
f(1,atom1) = f(1,atom1) + swderiv*d_grp(1)*mf |
| 669 |
|
|
f(2,atom1) = f(2,atom1) + swderiv*d_grp(2)*mf |
| 670 |
|
|
f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf |
| 671 |
|
|
#endif |
| 672 |
|
|
enddo |
| 673 |
|
|
|
| 674 |
|
|
do jb=groupStartCol(j), groupStartCol(j+1)-1 |
| 675 |
|
|
atom2=groupListCol(jb) |
| 676 |
|
|
mf = mfactCol(atom2) |
| 677 |
|
|
#ifdef IS_MPI |
| 678 |
|
|
f_Col(1,atom2) = f_Col(1,atom2) - swderiv*d_grp(1)*mf |
| 679 |
|
|
f_Col(2,atom2) = f_Col(2,atom2) - swderiv*d_grp(2)*mf |
| 680 |
|
|
f_Col(3,atom2) = f_Col(3,atom2) - swderiv*d_grp(3)*mf |
| 681 |
|
|
#else |
| 682 |
|
|
f(1,atom2) = f(1,atom2) - swderiv*d_grp(1)*mf |
| 683 |
|
|
f(2,atom2) = f(2,atom2) - swderiv*d_grp(2)*mf |
| 684 |
|
|
f(3,atom2) = f(3,atom2) - swderiv*d_grp(3)*mf |
| 685 |
|
|
#endif |
| 686 |
|
|
enddo |
| 687 |
|
|
endif |
| 688 |
|
|
|
| 689 |
|
|
if (do_stress) call add_stress_tensor(d_grp, fij) |
| 690 |
|
|
endif |
| 691 |
|
|
end if |
| 692 |
|
|
enddo |
| 693 |
|
|
enddo outer |
| 694 |
|
|
|
| 695 |
|
|
if (update_nlist) then |
| 696 |
|
|
#ifdef IS_MPI |
| 697 |
|
|
point(nGroupsInRow + 1) = nlist + 1 |
| 698 |
|
|
#else |
| 699 |
|
|
point(nGroups) = nlist + 1 |
| 700 |
|
|
#endif |
| 701 |
|
|
if (loop .eq. PREPAIR_LOOP) then |
| 702 |
|
|
! we just did the neighbor list update on the first |
| 703 |
|
|
! pass, so we don't need to do it |
| 704 |
|
|
! again on the second pass |
| 705 |
|
|
update_nlist = .false. |
| 706 |
|
|
endif |
| 707 |
|
|
endif |
| 708 |
|
|
|
| 709 |
|
|
if (loop .eq. PREPAIR_LOOP) then |
| 710 |
|
|
call do_preforce(nlocal, pot) |
| 711 |
|
|
endif |
| 712 |
|
|
|
| 713 |
|
|
enddo |
| 714 |
|
|
|
| 715 |
|
|
!! Do timing |
| 716 |
|
|
#ifdef PROFILE |
| 717 |
|
|
call cpu_time(forceTimeFinal) |
| 718 |
|
|
forceTime = forceTime + forceTimeFinal - forceTimeInitial |
| 719 |
|
|
#endif |
| 720 |
|
|
|
| 721 |
|
|
#ifdef IS_MPI |
| 722 |
|
|
!!distribute forces |
| 723 |
|
|
|
| 724 |
|
|
f_temp = 0.0_dp |
| 725 |
|
|
call scatter(f_Row,f_temp,plan_atom_row_3d) |
| 726 |
|
|
do i = 1,nlocal |
| 727 |
|
|
f(1:3,i) = f(1:3,i) + f_temp(1:3,i) |
| 728 |
|
|
end do |
| 729 |
|
|
|
| 730 |
|
|
f_temp = 0.0_dp |
| 731 |
|
|
call scatter(f_Col,f_temp,plan_atom_col_3d) |
| 732 |
|
|
do i = 1,nlocal |
| 733 |
|
|
f(1:3,i) = f(1:3,i) + f_temp(1:3,i) |
| 734 |
|
|
end do |
| 735 |
|
|
|
| 736 |
gezelter |
1634 |
if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then |
| 737 |
gezelter |
1610 |
t_temp = 0.0_dp |
| 738 |
|
|
call scatter(t_Row,t_temp,plan_atom_row_3d) |
| 739 |
|
|
do i = 1,nlocal |
| 740 |
|
|
t(1:3,i) = t(1:3,i) + t_temp(1:3,i) |
| 741 |
|
|
end do |
| 742 |
|
|
t_temp = 0.0_dp |
| 743 |
|
|
call scatter(t_Col,t_temp,plan_atom_col_3d) |
| 744 |
|
|
|
| 745 |
|
|
do i = 1,nlocal |
| 746 |
|
|
t(1:3,i) = t(1:3,i) + t_temp(1:3,i) |
| 747 |
|
|
end do |
| 748 |
|
|
endif |
| 749 |
|
|
|
| 750 |
|
|
if (do_pot) then |
| 751 |
|
|
! scatter/gather pot_row into the members of my column |
| 752 |
|
|
call scatter(pot_Row, pot_Temp, plan_atom_row) |
| 753 |
|
|
|
| 754 |
|
|
! scatter/gather pot_local into all other procs |
| 755 |
|
|
! add resultant to get total pot |
| 756 |
|
|
do i = 1, nlocal |
| 757 |
|
|
pot_local = pot_local + pot_Temp(i) |
| 758 |
|
|
enddo |
| 759 |
|
|
|
| 760 |
|
|
pot_Temp = 0.0_DP |
| 761 |
|
|
|
| 762 |
|
|
call scatter(pot_Col, pot_Temp, plan_atom_col) |
| 763 |
|
|
do i = 1, nlocal |
| 764 |
|
|
pot_local = pot_local + pot_Temp(i) |
| 765 |
|
|
enddo |
| 766 |
|
|
|
| 767 |
|
|
endif |
| 768 |
|
|
#endif |
| 769 |
|
|
|
| 770 |
|
|
if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then |
| 771 |
|
|
|
| 772 |
|
|
if (FF_uses_RF .and. SIM_uses_RF) then |
| 773 |
|
|
|
| 774 |
|
|
#ifdef IS_MPI |
| 775 |
|
|
call scatter(rf_Row,rf,plan_atom_row_3d) |
| 776 |
|
|
call scatter(rf_Col,rf_Temp,plan_atom_col_3d) |
| 777 |
|
|
do i = 1,nlocal |
| 778 |
|
|
rf(1:3,i) = rf(1:3,i) + rf_Temp(1:3,i) |
| 779 |
|
|
end do |
| 780 |
|
|
#endif |
| 781 |
|
|
|
| 782 |
|
|
do i = 1, nLocal |
| 783 |
|
|
|
| 784 |
|
|
rfpot = 0.0_DP |
| 785 |
|
|
#ifdef IS_MPI |
| 786 |
|
|
me_i = atid_row(i) |
| 787 |
|
|
#else |
| 788 |
|
|
me_i = atid(i) |
| 789 |
|
|
#endif |
| 790 |
|
|
|
| 791 |
gezelter |
1634 |
if (PropertyMap(me_i)%is_Dipole) then |
| 792 |
gezelter |
1610 |
|
| 793 |
gezelter |
1634 |
mu_i = getDipoleMoment(me_i) |
| 794 |
gezelter |
1610 |
|
| 795 |
|
|
!! The reaction field needs to include a self contribution |
| 796 |
|
|
!! to the field: |
| 797 |
|
|
call accumulate_self_rf(i, mu_i, u_l) |
| 798 |
|
|
!! Get the reaction field contribution to the |
| 799 |
|
|
!! potential and torques: |
| 800 |
|
|
call reaction_field_final(i, mu_i, u_l, rfpot, t, do_pot) |
| 801 |
|
|
#ifdef IS_MPI |
| 802 |
|
|
pot_local = pot_local + rfpot |
| 803 |
|
|
#else |
| 804 |
|
|
pot = pot + rfpot |
| 805 |
|
|
|
| 806 |
|
|
#endif |
| 807 |
|
|
endif |
| 808 |
|
|
enddo |
| 809 |
|
|
endif |
| 810 |
|
|
endif |
| 811 |
|
|
|
| 812 |
|
|
|
| 813 |
|
|
#ifdef IS_MPI |
| 814 |
|
|
|
| 815 |
|
|
if (do_pot) then |
| 816 |
|
|
pot = pot + pot_local |
| 817 |
|
|
!! we assume the c code will do the allreduce to get the total potential |
| 818 |
|
|
!! we could do it right here if we needed to... |
| 819 |
|
|
endif |
| 820 |
|
|
|
| 821 |
|
|
if (do_stress) then |
| 822 |
|
|
call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, & |
| 823 |
|
|
mpi_comm_world,mpi_err) |
| 824 |
|
|
call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, & |
| 825 |
|
|
mpi_comm_world,mpi_err) |
| 826 |
|
|
endif |
| 827 |
|
|
|
| 828 |
|
|
#else |
| 829 |
|
|
|
| 830 |
|
|
if (do_stress) then |
| 831 |
|
|
tau = tau_Temp |
| 832 |
|
|
virial = virial_Temp |
| 833 |
|
|
endif |
| 834 |
|
|
|
| 835 |
|
|
#endif |
| 836 |
|
|
|
| 837 |
|
|
end subroutine do_force_loop |
| 838 |
|
|
|
| 839 |
|
|
subroutine do_pair(i, j, rijsq, d, sw, do_pot, & |
| 840 |
|
|
u_l, A, f, t, pot, vpair, fpair) |
| 841 |
|
|
|
| 842 |
|
|
real( kind = dp ) :: pot, vpair, sw |
| 843 |
|
|
real( kind = dp ), dimension(3) :: fpair |
| 844 |
|
|
real( kind = dp ), dimension(nLocal) :: mfact |
| 845 |
|
|
real( kind = dp ), dimension(3,nLocal) :: u_l |
| 846 |
|
|
real( kind = dp ), dimension(9,nLocal) :: A |
| 847 |
|
|
real( kind = dp ), dimension(3,nLocal) :: f |
| 848 |
|
|
real( kind = dp ), dimension(3,nLocal) :: t |
| 849 |
|
|
|
| 850 |
|
|
logical, intent(inout) :: do_pot |
| 851 |
|
|
integer, intent(in) :: i, j |
| 852 |
|
|
real ( kind = dp ), intent(inout) :: rijsq |
| 853 |
|
|
real ( kind = dp ) :: r |
| 854 |
|
|
real ( kind = dp ), intent(inout) :: d(3) |
| 855 |
|
|
integer :: me_i, me_j |
| 856 |
|
|
|
| 857 |
|
|
r = sqrt(rijsq) |
| 858 |
|
|
vpair = 0.0d0 |
| 859 |
|
|
fpair(1:3) = 0.0d0 |
| 860 |
|
|
|
| 861 |
|
|
#ifdef IS_MPI |
| 862 |
|
|
me_i = atid_row(i) |
| 863 |
|
|
me_j = atid_col(j) |
| 864 |
|
|
#else |
| 865 |
|
|
me_i = atid(i) |
| 866 |
|
|
me_j = atid(j) |
| 867 |
|
|
#endif |
| 868 |
|
|
|
| 869 |
gezelter |
1634 |
if (FF_uses_LennardJones .and. SIM_uses_LennardJones) then |
| 870 |
gezelter |
1610 |
|
| 871 |
gezelter |
1634 |
if ( PropertyMap(me_i)%is_LennardJones .and. & |
| 872 |
|
|
PropertyMap(me_j)%is_LennardJones ) then |
| 873 |
gezelter |
1610 |
call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot) |
| 874 |
|
|
endif |
| 875 |
|
|
|
| 876 |
|
|
endif |
| 877 |
|
|
|
| 878 |
|
|
if (FF_uses_charges .and. SIM_uses_charges) then |
| 879 |
|
|
|
| 880 |
|
|
if (PropertyMap(me_i)%is_Charge .and. PropertyMap(me_j)%is_Charge) then |
| 881 |
gezelter |
1634 |
call do_charge_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 882 |
|
|
pot, f, do_pot) |
| 883 |
gezelter |
1610 |
endif |
| 884 |
|
|
|
| 885 |
|
|
endif |
| 886 |
|
|
|
| 887 |
|
|
if (FF_uses_dipoles .and. SIM_uses_dipoles) then |
| 888 |
|
|
|
| 889 |
gezelter |
1634 |
if ( PropertyMap(me_i)%is_Dipole .and. PropertyMap(me_j)%is_Dipole) then |
| 890 |
|
|
call do_dipole_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 891 |
|
|
pot, u_l, f, t, do_pot) |
| 892 |
gezelter |
1610 |
if (FF_uses_RF .and. SIM_uses_RF) then |
| 893 |
|
|
call accumulate_rf(i, j, r, u_l, sw) |
| 894 |
|
|
call rf_correct_forces(i, j, d, r, u_l, sw, f, fpair) |
| 895 |
gezelter |
1634 |
endif |
| 896 |
gezelter |
1610 |
endif |
| 897 |
|
|
|
| 898 |
|
|
endif |
| 899 |
|
|
|
| 900 |
|
|
if (FF_uses_Sticky .and. SIM_uses_sticky) then |
| 901 |
|
|
|
| 902 |
|
|
if ( PropertyMap(me_i)%is_Sticky .and. PropertyMap(me_j)%is_Sticky) then |
| 903 |
gezelter |
1634 |
call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 904 |
|
|
pot, A, f, t, do_pot) |
| 905 |
gezelter |
1610 |
endif |
| 906 |
gezelter |
1634 |
|
| 907 |
gezelter |
1610 |
endif |
| 908 |
|
|
|
| 909 |
|
|
|
| 910 |
gezelter |
1634 |
if (FF_uses_GayBerne .and. SIM_uses_GayBerne) then |
| 911 |
gezelter |
1610 |
|
| 912 |
gezelter |
1634 |
if ( PropertyMap(me_i)%is_GayBerne .and. & |
| 913 |
|
|
PropertyMap(me_j)%is_GayBerne) then |
| 914 |
|
|
call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 915 |
|
|
pot, u_l, f, t, do_pot) |
| 916 |
gezelter |
1610 |
endif |
| 917 |
gezelter |
1634 |
|
| 918 |
gezelter |
1610 |
endif |
| 919 |
gezelter |
1634 |
|
| 920 |
gezelter |
1610 |
if (FF_uses_EAM .and. SIM_uses_EAM) then |
| 921 |
|
|
|
| 922 |
|
|
if ( PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) then |
| 923 |
|
|
call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, & |
| 924 |
|
|
do_pot) |
| 925 |
|
|
endif |
| 926 |
|
|
|
| 927 |
|
|
endif |
| 928 |
gezelter |
1634 |
|
| 929 |
|
|
if (FF_uses_Shapes .and. SIM_uses_Shapes) then |
| 930 |
|
|
if ( PropertyMap(me_i)%is_Shape .and. & |
| 931 |
|
|
PropertyMap(me_j)%is_Shape ) then |
| 932 |
|
|
call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 933 |
gezelter |
1650 |
pot, A, f, t, do_pot) |
| 934 |
gezelter |
1634 |
endif |
| 935 |
|
|
|
| 936 |
|
|
endif |
| 937 |
gezelter |
1610 |
|
| 938 |
|
|
end subroutine do_pair |
| 939 |
|
|
|
| 940 |
|
|
subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, & |
| 941 |
|
|
do_pot, do_stress, u_l, A, f, t, pot) |
| 942 |
|
|
|
| 943 |
|
|
real( kind = dp ) :: pot, sw |
| 944 |
|
|
real( kind = dp ), dimension(3,nLocal) :: u_l |
| 945 |
|
|
real (kind=dp), dimension(9,nLocal) :: A |
| 946 |
|
|
real (kind=dp), dimension(3,nLocal) :: f |
| 947 |
|
|
real (kind=dp), dimension(3,nLocal) :: t |
| 948 |
|
|
|
| 949 |
|
|
logical, intent(inout) :: do_pot, do_stress |
| 950 |
|
|
integer, intent(in) :: i, j |
| 951 |
|
|
real ( kind = dp ), intent(inout) :: rijsq, rcijsq |
| 952 |
|
|
real ( kind = dp ) :: r, rc |
| 953 |
|
|
real ( kind = dp ), intent(inout) :: d(3), dc(3) |
| 954 |
|
|
|
| 955 |
|
|
logical :: is_EAM_i, is_EAM_j |
| 956 |
|
|
|
| 957 |
|
|
integer :: me_i, me_j |
| 958 |
|
|
|
| 959 |
|
|
|
| 960 |
|
|
r = sqrt(rijsq) |
| 961 |
|
|
if (SIM_uses_molecular_cutoffs) then |
| 962 |
|
|
rc = sqrt(rcijsq) |
| 963 |
|
|
else |
| 964 |
|
|
rc = r |
| 965 |
|
|
endif |
| 966 |
|
|
|
| 967 |
|
|
|
| 968 |
|
|
#ifdef IS_MPI |
| 969 |
|
|
me_i = atid_row(i) |
| 970 |
|
|
me_j = atid_col(j) |
| 971 |
|
|
#else |
| 972 |
|
|
me_i = atid(i) |
| 973 |
|
|
me_j = atid(j) |
| 974 |
|
|
#endif |
| 975 |
|
|
|
| 976 |
|
|
if (FF_uses_EAM .and. SIM_uses_EAM) then |
| 977 |
|
|
|
| 978 |
|
|
if (PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) & |
| 979 |
|
|
call calc_EAM_prepair_rho(i, j, d, r, rijsq ) |
| 980 |
|
|
|
| 981 |
|
|
endif |
| 982 |
|
|
|
| 983 |
|
|
end subroutine do_prepair |
| 984 |
|
|
|
| 985 |
|
|
|
| 986 |
|
|
subroutine do_preforce(nlocal,pot) |
| 987 |
|
|
integer :: nlocal |
| 988 |
|
|
real( kind = dp ) :: pot |
| 989 |
|
|
|
| 990 |
|
|
if (FF_uses_EAM .and. SIM_uses_EAM) then |
| 991 |
|
|
call calc_EAM_preforce_Frho(nlocal,pot) |
| 992 |
|
|
endif |
| 993 |
|
|
|
| 994 |
|
|
|
| 995 |
|
|
end subroutine do_preforce |
| 996 |
|
|
|
| 997 |
|
|
|
| 998 |
|
|
subroutine get_interatomic_vector(q_i, q_j, d, r_sq) |
| 999 |
|
|
|
| 1000 |
|
|
real (kind = dp), dimension(3) :: q_i |
| 1001 |
|
|
real (kind = dp), dimension(3) :: q_j |
| 1002 |
|
|
real ( kind = dp ), intent(out) :: r_sq |
| 1003 |
|
|
real( kind = dp ) :: d(3), scaled(3) |
| 1004 |
|
|
integer i |
| 1005 |
|
|
|
| 1006 |
|
|
d(1:3) = q_j(1:3) - q_i(1:3) |
| 1007 |
|
|
|
| 1008 |
|
|
! Wrap back into periodic box if necessary |
| 1009 |
|
|
if ( SIM_uses_PBC ) then |
| 1010 |
|
|
|
| 1011 |
|
|
if( .not.boxIsOrthorhombic ) then |
| 1012 |
|
|
! calc the scaled coordinates. |
| 1013 |
|
|
|
| 1014 |
|
|
scaled = matmul(HmatInv, d) |
| 1015 |
|
|
|
| 1016 |
|
|
! wrap the scaled coordinates |
| 1017 |
|
|
|
| 1018 |
|
|
scaled = scaled - anint(scaled) |
| 1019 |
|
|
|
| 1020 |
|
|
|
| 1021 |
|
|
! calc the wrapped real coordinates from the wrapped scaled |
| 1022 |
|
|
! coordinates |
| 1023 |
|
|
|
| 1024 |
|
|
d = matmul(Hmat,scaled) |
| 1025 |
|
|
|
| 1026 |
|
|
else |
| 1027 |
|
|
! calc the scaled coordinates. |
| 1028 |
|
|
|
| 1029 |
|
|
do i = 1, 3 |
| 1030 |
|
|
scaled(i) = d(i) * HmatInv(i,i) |
| 1031 |
|
|
|
| 1032 |
|
|
! wrap the scaled coordinates |
| 1033 |
|
|
|
| 1034 |
|
|
scaled(i) = scaled(i) - anint(scaled(i)) |
| 1035 |
|
|
|
| 1036 |
|
|
! calc the wrapped real coordinates from the wrapped scaled |
| 1037 |
|
|
! coordinates |
| 1038 |
|
|
|
| 1039 |
|
|
d(i) = scaled(i)*Hmat(i,i) |
| 1040 |
|
|
enddo |
| 1041 |
|
|
endif |
| 1042 |
|
|
|
| 1043 |
|
|
endif |
| 1044 |
|
|
|
| 1045 |
|
|
r_sq = dot_product(d,d) |
| 1046 |
|
|
|
| 1047 |
|
|
end subroutine get_interatomic_vector |
| 1048 |
|
|
|
| 1049 |
|
|
subroutine zero_work_arrays() |
| 1050 |
|
|
|
| 1051 |
|
|
#ifdef IS_MPI |
| 1052 |
|
|
|
| 1053 |
|
|
q_Row = 0.0_dp |
| 1054 |
|
|
q_Col = 0.0_dp |
| 1055 |
|
|
|
| 1056 |
|
|
q_group_Row = 0.0_dp |
| 1057 |
|
|
q_group_Col = 0.0_dp |
| 1058 |
|
|
|
| 1059 |
|
|
u_l_Row = 0.0_dp |
| 1060 |
|
|
u_l_Col = 0.0_dp |
| 1061 |
|
|
|
| 1062 |
|
|
A_Row = 0.0_dp |
| 1063 |
|
|
A_Col = 0.0_dp |
| 1064 |
|
|
|
| 1065 |
|
|
f_Row = 0.0_dp |
| 1066 |
|
|
f_Col = 0.0_dp |
| 1067 |
|
|
f_Temp = 0.0_dp |
| 1068 |
|
|
|
| 1069 |
|
|
t_Row = 0.0_dp |
| 1070 |
|
|
t_Col = 0.0_dp |
| 1071 |
|
|
t_Temp = 0.0_dp |
| 1072 |
|
|
|
| 1073 |
|
|
pot_Row = 0.0_dp |
| 1074 |
|
|
pot_Col = 0.0_dp |
| 1075 |
|
|
pot_Temp = 0.0_dp |
| 1076 |
|
|
|
| 1077 |
|
|
rf_Row = 0.0_dp |
| 1078 |
|
|
rf_Col = 0.0_dp |
| 1079 |
|
|
rf_Temp = 0.0_dp |
| 1080 |
|
|
|
| 1081 |
|
|
#endif |
| 1082 |
|
|
|
| 1083 |
|
|
if (FF_uses_EAM .and. SIM_uses_EAM) then |
| 1084 |
|
|
call clean_EAM() |
| 1085 |
|
|
endif |
| 1086 |
|
|
|
| 1087 |
|
|
rf = 0.0_dp |
| 1088 |
|
|
tau_Temp = 0.0_dp |
| 1089 |
|
|
virial_Temp = 0.0_dp |
| 1090 |
|
|
end subroutine zero_work_arrays |
| 1091 |
|
|
|
| 1092 |
|
|
function skipThisPair(atom1, atom2) result(skip_it) |
| 1093 |
|
|
integer, intent(in) :: atom1 |
| 1094 |
|
|
integer, intent(in), optional :: atom2 |
| 1095 |
|
|
logical :: skip_it |
| 1096 |
|
|
integer :: unique_id_1, unique_id_2 |
| 1097 |
|
|
integer :: me_i,me_j |
| 1098 |
|
|
integer :: i |
| 1099 |
|
|
|
| 1100 |
|
|
skip_it = .false. |
| 1101 |
|
|
|
| 1102 |
|
|
!! there are a number of reasons to skip a pair or a particle |
| 1103 |
|
|
!! mostly we do this to exclude atoms who are involved in short |
| 1104 |
|
|
!! range interactions (bonds, bends, torsions), but we also need |
| 1105 |
|
|
!! to exclude some overcounted interactions that result from |
| 1106 |
|
|
!! the parallel decomposition |
| 1107 |
|
|
|
| 1108 |
|
|
#ifdef IS_MPI |
| 1109 |
|
|
!! in MPI, we have to look up the unique IDs for each atom |
| 1110 |
|
|
unique_id_1 = AtomRowToGlobal(atom1) |
| 1111 |
|
|
#else |
| 1112 |
|
|
!! in the normal loop, the atom numbers are unique |
| 1113 |
|
|
unique_id_1 = atom1 |
| 1114 |
|
|
#endif |
| 1115 |
|
|
|
| 1116 |
|
|
!! We were called with only one atom, so just check the global exclude |
| 1117 |
|
|
!! list for this atom |
| 1118 |
|
|
if (.not. present(atom2)) then |
| 1119 |
|
|
do i = 1, nExcludes_global |
| 1120 |
|
|
if (excludesGlobal(i) == unique_id_1) then |
| 1121 |
|
|
skip_it = .true. |
| 1122 |
|
|
return |
| 1123 |
|
|
end if |
| 1124 |
|
|
end do |
| 1125 |
|
|
return |
| 1126 |
|
|
end if |
| 1127 |
|
|
|
| 1128 |
|
|
#ifdef IS_MPI |
| 1129 |
|
|
unique_id_2 = AtomColToGlobal(atom2) |
| 1130 |
|
|
#else |
| 1131 |
|
|
unique_id_2 = atom2 |
| 1132 |
|
|
#endif |
| 1133 |
|
|
|
| 1134 |
|
|
#ifdef IS_MPI |
| 1135 |
|
|
!! this situation should only arise in MPI simulations |
| 1136 |
|
|
if (unique_id_1 == unique_id_2) then |
| 1137 |
|
|
skip_it = .true. |
| 1138 |
|
|
return |
| 1139 |
|
|
end if |
| 1140 |
|
|
|
| 1141 |
|
|
!! this prevents us from doing the pair on multiple processors |
| 1142 |
|
|
if (unique_id_1 < unique_id_2) then |
| 1143 |
|
|
if (mod(unique_id_1 + unique_id_2,2) == 0) then |
| 1144 |
|
|
skip_it = .true. |
| 1145 |
|
|
return |
| 1146 |
|
|
endif |
| 1147 |
|
|
else |
| 1148 |
|
|
if (mod(unique_id_1 + unique_id_2,2) == 1) then |
| 1149 |
|
|
skip_it = .true. |
| 1150 |
|
|
return |
| 1151 |
|
|
endif |
| 1152 |
|
|
endif |
| 1153 |
|
|
#endif |
| 1154 |
|
|
|
| 1155 |
|
|
!! the rest of these situations can happen in all simulations: |
| 1156 |
|
|
do i = 1, nExcludes_global |
| 1157 |
|
|
if ((excludesGlobal(i) == unique_id_1) .or. & |
| 1158 |
|
|
(excludesGlobal(i) == unique_id_2)) then |
| 1159 |
|
|
skip_it = .true. |
| 1160 |
|
|
return |
| 1161 |
|
|
endif |
| 1162 |
|
|
enddo |
| 1163 |
|
|
|
| 1164 |
|
|
do i = 1, nSkipsForAtom(atom1) |
| 1165 |
|
|
if (skipsForAtom(atom1, i) .eq. unique_id_2) then |
| 1166 |
|
|
skip_it = .true. |
| 1167 |
|
|
return |
| 1168 |
|
|
endif |
| 1169 |
|
|
end do |
| 1170 |
|
|
|
| 1171 |
|
|
return |
| 1172 |
|
|
end function skipThisPair |
| 1173 |
|
|
|
| 1174 |
|
|
function FF_UsesDirectionalAtoms() result(doesit) |
| 1175 |
|
|
logical :: doesit |
| 1176 |
gezelter |
1634 |
doesit = FF_uses_DirectionalAtoms .or. FF_uses_Dipoles .or. & |
| 1177 |
|
|
FF_uses_Sticky .or. FF_uses_GayBerne .or. FF_uses_Shapes |
| 1178 |
gezelter |
1610 |
end function FF_UsesDirectionalAtoms |
| 1179 |
|
|
|
| 1180 |
|
|
function FF_RequiresPrepairCalc() result(doesit) |
| 1181 |
|
|
logical :: doesit |
| 1182 |
|
|
doesit = FF_uses_EAM |
| 1183 |
|
|
end function FF_RequiresPrepairCalc |
| 1184 |
|
|
|
| 1185 |
|
|
function FF_RequiresPostpairCalc() result(doesit) |
| 1186 |
|
|
logical :: doesit |
| 1187 |
|
|
doesit = FF_uses_RF |
| 1188 |
|
|
end function FF_RequiresPostpairCalc |
| 1189 |
|
|
|
| 1190 |
|
|
#ifdef PROFILE |
| 1191 |
|
|
function getforcetime() result(totalforcetime) |
| 1192 |
|
|
real(kind=dp) :: totalforcetime |
| 1193 |
|
|
totalforcetime = forcetime |
| 1194 |
|
|
end function getforcetime |
| 1195 |
|
|
#endif |
| 1196 |
|
|
|
| 1197 |
|
|
!! This cleans componets of force arrays belonging only to fortran |
| 1198 |
|
|
|
| 1199 |
|
|
subroutine add_stress_tensor(dpair, fpair) |
| 1200 |
|
|
|
| 1201 |
|
|
real( kind = dp ), dimension(3), intent(in) :: dpair, fpair |
| 1202 |
|
|
|
| 1203 |
|
|
! because the d vector is the rj - ri vector, and |
| 1204 |
|
|
! because fx, fy, fz are the force on atom i, we need a |
| 1205 |
|
|
! negative sign here: |
| 1206 |
|
|
|
| 1207 |
|
|
tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1) |
| 1208 |
|
|
tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2) |
| 1209 |
|
|
tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3) |
| 1210 |
|
|
tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1) |
| 1211 |
|
|
tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2) |
| 1212 |
|
|
tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3) |
| 1213 |
|
|
tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1) |
| 1214 |
|
|
tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2) |
| 1215 |
|
|
tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3) |
| 1216 |
|
|
|
| 1217 |
|
|
virial_Temp = virial_Temp + & |
| 1218 |
|
|
(tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |
| 1219 |
|
|
|
| 1220 |
|
|
end subroutine add_stress_tensor |
| 1221 |
|
|
|
| 1222 |
|
|
end module doForces |
| 1223 |
|
|
|
| 1224 |
|
|
!! Interfaces for C programs to module.... |
| 1225 |
|
|
|
| 1226 |
gezelter |
1628 |
subroutine initFortranFF(use_RF_c, thisStat) |
| 1227 |
gezelter |
1610 |
use doForces, ONLY: init_FF |
| 1228 |
|
|
logical, intent(in) :: use_RF_c |
| 1229 |
|
|
|
| 1230 |
|
|
integer, intent(out) :: thisStat |
| 1231 |
gezelter |
1628 |
call init_FF(use_RF_c, thisStat) |
| 1232 |
gezelter |
1610 |
|
| 1233 |
|
|
end subroutine initFortranFF |
| 1234 |
|
|
|
| 1235 |
|
|
subroutine doForceloop(q, q_group, A, u_l, f, t, tau, pot, & |
| 1236 |
|
|
do_pot_c, do_stress_c, error) |
| 1237 |
|
|
|
| 1238 |
|
|
use definitions, ONLY: dp |
| 1239 |
|
|
use simulation |
| 1240 |
|
|
use doForces, ONLY: do_force_loop |
| 1241 |
|
|
!! Position array provided by C, dimensioned by getNlocal |
| 1242 |
|
|
real ( kind = dp ), dimension(3, nLocal) :: q |
| 1243 |
|
|
!! molecular center-of-mass position array |
| 1244 |
|
|
real ( kind = dp ), dimension(3, nGroups) :: q_group |
| 1245 |
|
|
!! Rotation Matrix for each long range particle in simulation. |
| 1246 |
|
|
real( kind = dp), dimension(9, nLocal) :: A |
| 1247 |
|
|
!! Unit vectors for dipoles (lab frame) |
| 1248 |
|
|
real( kind = dp ), dimension(3,nLocal) :: u_l |
| 1249 |
|
|
!! Force array provided by C, dimensioned by getNlocal |
| 1250 |
|
|
real ( kind = dp ), dimension(3,nLocal) :: f |
| 1251 |
|
|
!! Torsion array provided by C, dimensioned by getNlocal |
| 1252 |
|
|
real( kind = dp ), dimension(3,nLocal) :: t |
| 1253 |
|
|
|
| 1254 |
|
|
!! Stress Tensor |
| 1255 |
|
|
real( kind = dp), dimension(9) :: tau |
| 1256 |
|
|
real ( kind = dp ) :: pot |
| 1257 |
|
|
logical ( kind = 2) :: do_pot_c, do_stress_c |
| 1258 |
|
|
integer :: error |
| 1259 |
|
|
|
| 1260 |
|
|
call do_force_loop(q, q_group, A, u_l, f, t, tau, pot, & |
| 1261 |
|
|
do_pot_c, do_stress_c, error) |
| 1262 |
|
|
|
| 1263 |
|
|
end subroutine doForceloop |
