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gezelter |
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!! 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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tim |
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!! @version $Id: doForces.F90,v 1.5.2.3 2004-12-09 21:15:19 tim Exp $, $Date: 2004-12-09 21:15:19 $, $Name: not supported by cvs2svn $, $Revision: 1.5.2.3 $ |
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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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gezelter |
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use sticky |
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gezelter |
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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 |
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use shapes |
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gezelter |
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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 |
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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 |
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logical, save :: FF_uses_RF |
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gezelter |
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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 |
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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 |
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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 |
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call getElementProperty(atypes, i, "is_Directional", thisProperty) |
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PropertyMap(i)%is_Directional = thisProperty |
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gezelter |
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gezelter |
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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 |
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call getElementProperty(atypes, i, "is_Charge", thisProperty) |
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PropertyMap(i)%is_Charge = thisProperty |
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gezelter |
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call getElementProperty(atypes, i, "is_Dipole", thisProperty) |
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PropertyMap(i)%is_Dipole = thisProperty |
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gezelter |
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gezelter |
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call getElementProperty(atypes, i, "is_Sticky", thisProperty) |
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PropertyMap(i)%is_Sticky = thisProperty |
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gezelter |
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gezelter |
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call getElementProperty(atypes, i, "is_GayBerne", thisProperty) |
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PropertyMap(i)%is_GayBerne = thisProperty |
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gezelter |
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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 |
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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 |
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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 |
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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 |
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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 |
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thisStat = 0 |
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!! Fortran's version of a cast: |
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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. |
273 |
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) |
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if (nMatches .gt. 0) then |
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FF_uses_Electrostatic = .true. |
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endif |
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call getMatchingElementList(atypes, "is_Charge", .true., & |
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nMatches, MatchList) |
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if (nMatches .gt. 0) then |
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FF_uses_charges = .true. |
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FF_uses_electrostatic = .true. |
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endif |
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gezelter |
1628 |
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gezelter |
1634 |
call getMatchingElementList(atypes, "is_Dipole", .true., & |
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nMatches, MatchList) |
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if (nMatches .gt. 0) then |
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FF_uses_dipoles = .true. |
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FF_uses_electrostatic = .true. |
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FF_uses_DirectionalAtoms = .true. |
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endif |
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gezelter |
1610 |
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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 |
|
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gezelter |
1634 |
call getMatchingElementList(atypes, "is_GayBerne", .true., & |
313 |
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nMatches, MatchList) |
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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. |
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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 |
tim |
1877 |
!sticky module does not contain check_sticky_FF anymore |
353 |
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!if (FF_uses_sticky) then |
354 |
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! call check_sticky_FF(my_status) |
355 |
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! if (my_status /= 0) then |
356 |
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! thisStat = -1 |
357 |
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! haveSaneForceField = .false. |
358 |
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! return |
359 |
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! end if |
360 |
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!endif |
361 |
gezelter |
1610 |
|
362 |
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if (FF_uses_EAM) then |
363 |
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call init_EAM_FF(my_status) |
364 |
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if (my_status /= 0) then |
365 |
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write(default_error, *) "init_EAM_FF returned a bad status" |
366 |
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thisStat = -1 |
367 |
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haveSaneForceField = .false. |
368 |
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return |
369 |
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end if |
370 |
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endif |
371 |
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372 |
gezelter |
1634 |
if (FF_uses_GayBerne) then |
373 |
gezelter |
1610 |
call check_gb_pair_FF(my_status) |
374 |
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if (my_status .ne. 0) then |
375 |
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thisStat = -1 |
376 |
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haveSaneForceField = .false. |
377 |
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return |
378 |
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endif |
379 |
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endif |
380 |
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381 |
gezelter |
1634 |
if (FF_uses_GayBerne .and. FF_uses_LennardJones) then |
382 |
gezelter |
1610 |
endif |
383 |
gezelter |
1634 |
|
384 |
gezelter |
1610 |
if (.not. haveNeighborList) then |
385 |
|
|
!! Create neighbor lists |
386 |
|
|
call expandNeighborList(nLocal, my_status) |
387 |
|
|
if (my_Status /= 0) then |
388 |
|
|
write(default_error,*) "SimSetup: ExpandNeighborList returned error." |
389 |
|
|
thisStat = -1 |
390 |
|
|
return |
391 |
|
|
endif |
392 |
|
|
haveNeighborList = .true. |
393 |
gezelter |
1628 |
endif |
394 |
gezelter |
1610 |
|
395 |
|
|
end subroutine init_FF |
396 |
|
|
|
397 |
|
|
|
398 |
|
|
!! Does force loop over i,j pairs. Calls do_pair to calculates forces. |
399 |
|
|
!-------------------------------------------------------------> |
400 |
gezelter |
1875 |
subroutine do_force_loop(q, q_group, A, eFrame, f, t, tau, pot, & |
401 |
gezelter |
1610 |
do_pot_c, do_stress_c, error) |
402 |
|
|
!! Position array provided by C, dimensioned by getNlocal |
403 |
|
|
real ( kind = dp ), dimension(3, nLocal) :: q |
404 |
|
|
!! molecular center-of-mass position array |
405 |
|
|
real ( kind = dp ), dimension(3, nGroups) :: q_group |
406 |
|
|
!! Rotation Matrix for each long range particle in simulation. |
407 |
|
|
real( kind = dp), dimension(9, nLocal) :: A |
408 |
|
|
!! Unit vectors for dipoles (lab frame) |
409 |
gezelter |
1875 |
real( kind = dp ), dimension(9,nLocal) :: eFrame |
410 |
gezelter |
1610 |
!! Force array provided by C, dimensioned by getNlocal |
411 |
|
|
real ( kind = dp ), dimension(3,nLocal) :: f |
412 |
|
|
!! Torsion array provided by C, dimensioned by getNlocal |
413 |
|
|
real( kind = dp ), dimension(3,nLocal) :: t |
414 |
|
|
|
415 |
|
|
!! Stress Tensor |
416 |
|
|
real( kind = dp), dimension(9) :: tau |
417 |
|
|
real ( kind = dp ) :: pot |
418 |
|
|
logical ( kind = 2) :: do_pot_c, do_stress_c |
419 |
|
|
logical :: do_pot |
420 |
|
|
logical :: do_stress |
421 |
|
|
logical :: in_switching_region |
422 |
|
|
#ifdef IS_MPI |
423 |
|
|
real( kind = DP ) :: pot_local |
424 |
|
|
integer :: nAtomsInRow |
425 |
|
|
integer :: nAtomsInCol |
426 |
|
|
integer :: nprocs |
427 |
|
|
integer :: nGroupsInRow |
428 |
|
|
integer :: nGroupsInCol |
429 |
|
|
#endif |
430 |
|
|
integer :: natoms |
431 |
|
|
logical :: update_nlist |
432 |
|
|
integer :: i, j, jstart, jend, jnab |
433 |
|
|
integer :: istart, iend |
434 |
|
|
integer :: ia, jb, atom1, atom2 |
435 |
|
|
integer :: nlist |
436 |
|
|
real( kind = DP ) :: ratmsq, rgrpsq, rgrp, vpair, vij |
437 |
|
|
real( kind = DP ) :: sw, dswdr, swderiv, mf |
438 |
|
|
real(kind=dp),dimension(3) :: d_atm, d_grp, fpair, fij |
439 |
|
|
real(kind=dp) :: rfpot, mu_i, virial |
440 |
|
|
integer :: me_i, me_j, n_in_i, n_in_j |
441 |
|
|
logical :: is_dp_i |
442 |
|
|
integer :: neighborListSize |
443 |
|
|
integer :: listerror, error |
444 |
|
|
integer :: localError |
445 |
|
|
integer :: propPack_i, propPack_j |
446 |
|
|
integer :: loopStart, loopEnd, loop |
447 |
|
|
|
448 |
|
|
real(kind=dp) :: listSkin = 1.0 |
449 |
|
|
|
450 |
|
|
!! initialize local variables |
451 |
|
|
|
452 |
|
|
#ifdef IS_MPI |
453 |
|
|
pot_local = 0.0_dp |
454 |
|
|
nAtomsInRow = getNatomsInRow(plan_atom_row) |
455 |
|
|
nAtomsInCol = getNatomsInCol(plan_atom_col) |
456 |
|
|
nGroupsInRow = getNgroupsInRow(plan_group_row) |
457 |
|
|
nGroupsInCol = getNgroupsInCol(plan_group_col) |
458 |
|
|
#else |
459 |
|
|
natoms = nlocal |
460 |
|
|
#endif |
461 |
|
|
|
462 |
|
|
call doReadyCheck(localError) |
463 |
|
|
if ( localError .ne. 0 ) then |
464 |
|
|
call handleError("do_force_loop", "Not Initialized") |
465 |
|
|
error = -1 |
466 |
|
|
return |
467 |
|
|
end if |
468 |
|
|
call zero_work_arrays() |
469 |
|
|
|
470 |
|
|
do_pot = do_pot_c |
471 |
|
|
do_stress = do_stress_c |
472 |
|
|
|
473 |
|
|
! Gather all information needed by all force loops: |
474 |
|
|
|
475 |
|
|
#ifdef IS_MPI |
476 |
|
|
|
477 |
|
|
call gather(q, q_Row, plan_atom_row_3d) |
478 |
|
|
call gather(q, q_Col, plan_atom_col_3d) |
479 |
|
|
|
480 |
|
|
call gather(q_group, q_group_Row, plan_group_row_3d) |
481 |
|
|
call gather(q_group, q_group_Col, plan_group_col_3d) |
482 |
|
|
|
483 |
gezelter |
1634 |
if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then |
484 |
gezelter |
1875 |
call gather(eFrame, eFrame_Row, plan_atom_row_rotation) |
485 |
|
|
call gather(eFrame, eFrame_Col, plan_atom_col_rotation) |
486 |
gezelter |
1610 |
|
487 |
|
|
call gather(A, A_Row, plan_atom_row_rotation) |
488 |
|
|
call gather(A, A_Col, plan_atom_col_rotation) |
489 |
|
|
endif |
490 |
|
|
|
491 |
|
|
#endif |
492 |
|
|
|
493 |
|
|
!! Begin force loop timing: |
494 |
|
|
#ifdef PROFILE |
495 |
|
|
call cpu_time(forceTimeInitial) |
496 |
|
|
nloops = nloops + 1 |
497 |
|
|
#endif |
498 |
|
|
|
499 |
|
|
loopEnd = PAIR_LOOP |
500 |
|
|
if (FF_RequiresPrepairCalc() .and. SIM_requires_prepair_calc) then |
501 |
|
|
loopStart = PREPAIR_LOOP |
502 |
|
|
else |
503 |
|
|
loopStart = PAIR_LOOP |
504 |
|
|
endif |
505 |
|
|
|
506 |
|
|
do loop = loopStart, loopEnd |
507 |
|
|
|
508 |
|
|
! See if we need to update neighbor lists |
509 |
|
|
! (but only on the first time through): |
510 |
|
|
if (loop .eq. loopStart) then |
511 |
|
|
#ifdef IS_MPI |
512 |
|
|
call checkNeighborList(nGroupsInRow, q_group_row, listSkin, & |
513 |
|
|
update_nlist) |
514 |
|
|
#else |
515 |
|
|
call checkNeighborList(nGroups, q_group, listSkin, & |
516 |
|
|
update_nlist) |
517 |
|
|
#endif |
518 |
|
|
endif |
519 |
|
|
|
520 |
|
|
if (update_nlist) then |
521 |
|
|
!! save current configuration and construct neighbor list |
522 |
|
|
#ifdef IS_MPI |
523 |
|
|
call saveNeighborList(nGroupsInRow, q_group_row) |
524 |
|
|
#else |
525 |
|
|
call saveNeighborList(nGroups, q_group) |
526 |
|
|
#endif |
527 |
|
|
neighborListSize = size(list) |
528 |
|
|
nlist = 0 |
529 |
|
|
endif |
530 |
|
|
|
531 |
|
|
istart = 1 |
532 |
|
|
#ifdef IS_MPI |
533 |
|
|
iend = nGroupsInRow |
534 |
|
|
#else |
535 |
|
|
iend = nGroups - 1 |
536 |
|
|
#endif |
537 |
|
|
outer: do i = istart, iend |
538 |
|
|
|
539 |
|
|
if (update_nlist) point(i) = nlist + 1 |
540 |
|
|
|
541 |
|
|
n_in_i = groupStartRow(i+1) - groupStartRow(i) |
542 |
|
|
|
543 |
|
|
if (update_nlist) then |
544 |
|
|
#ifdef IS_MPI |
545 |
|
|
jstart = 1 |
546 |
|
|
jend = nGroupsInCol |
547 |
|
|
#else |
548 |
|
|
jstart = i+1 |
549 |
|
|
jend = nGroups |
550 |
|
|
#endif |
551 |
|
|
else |
552 |
|
|
jstart = point(i) |
553 |
|
|
jend = point(i+1) - 1 |
554 |
|
|
! make sure group i has neighbors |
555 |
|
|
if (jstart .gt. jend) cycle outer |
556 |
|
|
endif |
557 |
|
|
|
558 |
|
|
do jnab = jstart, jend |
559 |
|
|
if (update_nlist) then |
560 |
|
|
j = jnab |
561 |
|
|
else |
562 |
|
|
j = list(jnab) |
563 |
|
|
endif |
564 |
|
|
|
565 |
|
|
#ifdef IS_MPI |
566 |
|
|
call get_interatomic_vector(q_group_Row(:,i), & |
567 |
|
|
q_group_Col(:,j), d_grp, rgrpsq) |
568 |
|
|
#else |
569 |
|
|
call get_interatomic_vector(q_group(:,i), & |
570 |
|
|
q_group(:,j), d_grp, rgrpsq) |
571 |
|
|
#endif |
572 |
|
|
|
573 |
|
|
if (rgrpsq < rlistsq) then |
574 |
|
|
if (update_nlist) then |
575 |
|
|
nlist = nlist + 1 |
576 |
|
|
|
577 |
|
|
if (nlist > neighborListSize) then |
578 |
|
|
#ifdef IS_MPI |
579 |
|
|
call expandNeighborList(nGroupsInRow, listerror) |
580 |
|
|
#else |
581 |
|
|
call expandNeighborList(nGroups, listerror) |
582 |
|
|
#endif |
583 |
|
|
if (listerror /= 0) then |
584 |
|
|
error = -1 |
585 |
|
|
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
586 |
|
|
return |
587 |
|
|
end if |
588 |
|
|
neighborListSize = size(list) |
589 |
|
|
endif |
590 |
|
|
|
591 |
|
|
list(nlist) = j |
592 |
|
|
endif |
593 |
|
|
|
594 |
|
|
if (loop .eq. PAIR_LOOP) then |
595 |
|
|
vij = 0.0d0 |
596 |
|
|
fij(1:3) = 0.0d0 |
597 |
|
|
endif |
598 |
|
|
|
599 |
|
|
call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, & |
600 |
|
|
in_switching_region) |
601 |
|
|
|
602 |
|
|
n_in_j = groupStartCol(j+1) - groupStartCol(j) |
603 |
|
|
|
604 |
|
|
do ia = groupStartRow(i), groupStartRow(i+1)-1 |
605 |
|
|
|
606 |
|
|
atom1 = groupListRow(ia) |
607 |
|
|
|
608 |
|
|
inner: do jb = groupStartCol(j), groupStartCol(j+1)-1 |
609 |
|
|
|
610 |
|
|
atom2 = groupListCol(jb) |
611 |
|
|
|
612 |
|
|
if (skipThisPair(atom1, atom2)) cycle inner |
613 |
|
|
|
614 |
|
|
if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then |
615 |
|
|
d_atm(1:3) = d_grp(1:3) |
616 |
|
|
ratmsq = rgrpsq |
617 |
|
|
else |
618 |
|
|
#ifdef IS_MPI |
619 |
|
|
call get_interatomic_vector(q_Row(:,atom1), & |
620 |
|
|
q_Col(:,atom2), d_atm, ratmsq) |
621 |
|
|
#else |
622 |
|
|
call get_interatomic_vector(q(:,atom1), & |
623 |
|
|
q(:,atom2), d_atm, ratmsq) |
624 |
|
|
#endif |
625 |
|
|
endif |
626 |
|
|
|
627 |
|
|
if (loop .eq. PREPAIR_LOOP) then |
628 |
|
|
#ifdef IS_MPI |
629 |
|
|
call do_prepair(atom1, atom2, ratmsq, d_atm, sw, & |
630 |
|
|
rgrpsq, d_grp, do_pot, do_stress, & |
631 |
gezelter |
1875 |
eFrame, A, f, t, pot_local) |
632 |
gezelter |
1610 |
#else |
633 |
|
|
call do_prepair(atom1, atom2, ratmsq, d_atm, sw, & |
634 |
|
|
rgrpsq, d_grp, do_pot, do_stress, & |
635 |
gezelter |
1875 |
eFrame, A, f, t, pot) |
636 |
gezelter |
1610 |
#endif |
637 |
|
|
else |
638 |
|
|
#ifdef IS_MPI |
639 |
|
|
call do_pair(atom1, atom2, ratmsq, d_atm, sw, & |
640 |
|
|
do_pot, & |
641 |
gezelter |
1875 |
eFrame, A, f, t, pot_local, vpair, fpair) |
642 |
gezelter |
1610 |
#else |
643 |
|
|
call do_pair(atom1, atom2, ratmsq, d_atm, sw, & |
644 |
|
|
do_pot, & |
645 |
gezelter |
1875 |
eFrame, A, f, t, pot, vpair, fpair) |
646 |
gezelter |
1610 |
#endif |
647 |
|
|
|
648 |
|
|
vij = vij + vpair |
649 |
|
|
fij(1:3) = fij(1:3) + fpair(1:3) |
650 |
|
|
endif |
651 |
|
|
enddo inner |
652 |
|
|
enddo |
653 |
|
|
|
654 |
|
|
if (loop .eq. PAIR_LOOP) then |
655 |
|
|
if (in_switching_region) then |
656 |
|
|
swderiv = vij*dswdr/rgrp |
657 |
|
|
fij(1) = fij(1) + swderiv*d_grp(1) |
658 |
|
|
fij(2) = fij(2) + swderiv*d_grp(2) |
659 |
|
|
fij(3) = fij(3) + swderiv*d_grp(3) |
660 |
|
|
|
661 |
|
|
do ia=groupStartRow(i), groupStartRow(i+1)-1 |
662 |
|
|
atom1=groupListRow(ia) |
663 |
|
|
mf = mfactRow(atom1) |
664 |
|
|
#ifdef IS_MPI |
665 |
|
|
f_Row(1,atom1) = f_Row(1,atom1) + swderiv*d_grp(1)*mf |
666 |
|
|
f_Row(2,atom1) = f_Row(2,atom1) + swderiv*d_grp(2)*mf |
667 |
|
|
f_Row(3,atom1) = f_Row(3,atom1) + swderiv*d_grp(3)*mf |
668 |
|
|
#else |
669 |
|
|
f(1,atom1) = f(1,atom1) + swderiv*d_grp(1)*mf |
670 |
|
|
f(2,atom1) = f(2,atom1) + swderiv*d_grp(2)*mf |
671 |
|
|
f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf |
672 |
|
|
#endif |
673 |
|
|
enddo |
674 |
|
|
|
675 |
|
|
do jb=groupStartCol(j), groupStartCol(j+1)-1 |
676 |
|
|
atom2=groupListCol(jb) |
677 |
|
|
mf = mfactCol(atom2) |
678 |
|
|
#ifdef IS_MPI |
679 |
|
|
f_Col(1,atom2) = f_Col(1,atom2) - swderiv*d_grp(1)*mf |
680 |
|
|
f_Col(2,atom2) = f_Col(2,atom2) - swderiv*d_grp(2)*mf |
681 |
|
|
f_Col(3,atom2) = f_Col(3,atom2) - swderiv*d_grp(3)*mf |
682 |
|
|
#else |
683 |
|
|
f(1,atom2) = f(1,atom2) - swderiv*d_grp(1)*mf |
684 |
|
|
f(2,atom2) = f(2,atom2) - swderiv*d_grp(2)*mf |
685 |
|
|
f(3,atom2) = f(3,atom2) - swderiv*d_grp(3)*mf |
686 |
|
|
#endif |
687 |
|
|
enddo |
688 |
|
|
endif |
689 |
|
|
|
690 |
|
|
if (do_stress) call add_stress_tensor(d_grp, fij) |
691 |
|
|
endif |
692 |
|
|
end if |
693 |
|
|
enddo |
694 |
|
|
enddo outer |
695 |
|
|
|
696 |
|
|
if (update_nlist) then |
697 |
|
|
#ifdef IS_MPI |
698 |
|
|
point(nGroupsInRow + 1) = nlist + 1 |
699 |
|
|
#else |
700 |
|
|
point(nGroups) = nlist + 1 |
701 |
|
|
#endif |
702 |
|
|
if (loop .eq. PREPAIR_LOOP) then |
703 |
|
|
! we just did the neighbor list update on the first |
704 |
|
|
! pass, so we don't need to do it |
705 |
|
|
! again on the second pass |
706 |
|
|
update_nlist = .false. |
707 |
|
|
endif |
708 |
|
|
endif |
709 |
|
|
|
710 |
|
|
if (loop .eq. PREPAIR_LOOP) then |
711 |
|
|
call do_preforce(nlocal, pot) |
712 |
|
|
endif |
713 |
|
|
|
714 |
|
|
enddo |
715 |
|
|
|
716 |
|
|
!! Do timing |
717 |
|
|
#ifdef PROFILE |
718 |
|
|
call cpu_time(forceTimeFinal) |
719 |
|
|
forceTime = forceTime + forceTimeFinal - forceTimeInitial |
720 |
|
|
#endif |
721 |
|
|
|
722 |
|
|
#ifdef IS_MPI |
723 |
|
|
!!distribute forces |
724 |
|
|
|
725 |
|
|
f_temp = 0.0_dp |
726 |
|
|
call scatter(f_Row,f_temp,plan_atom_row_3d) |
727 |
|
|
do i = 1,nlocal |
728 |
|
|
f(1:3,i) = f(1:3,i) + f_temp(1:3,i) |
729 |
|
|
end do |
730 |
|
|
|
731 |
|
|
f_temp = 0.0_dp |
732 |
|
|
call scatter(f_Col,f_temp,plan_atom_col_3d) |
733 |
|
|
do i = 1,nlocal |
734 |
|
|
f(1:3,i) = f(1:3,i) + f_temp(1:3,i) |
735 |
|
|
end do |
736 |
|
|
|
737 |
gezelter |
1634 |
if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then |
738 |
gezelter |
1610 |
t_temp = 0.0_dp |
739 |
|
|
call scatter(t_Row,t_temp,plan_atom_row_3d) |
740 |
|
|
do i = 1,nlocal |
741 |
|
|
t(1:3,i) = t(1:3,i) + t_temp(1:3,i) |
742 |
|
|
end do |
743 |
|
|
t_temp = 0.0_dp |
744 |
|
|
call scatter(t_Col,t_temp,plan_atom_col_3d) |
745 |
|
|
|
746 |
|
|
do i = 1,nlocal |
747 |
|
|
t(1:3,i) = t(1:3,i) + t_temp(1:3,i) |
748 |
|
|
end do |
749 |
|
|
endif |
750 |
|
|
|
751 |
|
|
if (do_pot) then |
752 |
|
|
! scatter/gather pot_row into the members of my column |
753 |
|
|
call scatter(pot_Row, pot_Temp, plan_atom_row) |
754 |
|
|
|
755 |
|
|
! scatter/gather pot_local into all other procs |
756 |
|
|
! add resultant to get total pot |
757 |
|
|
do i = 1, nlocal |
758 |
|
|
pot_local = pot_local + pot_Temp(i) |
759 |
|
|
enddo |
760 |
|
|
|
761 |
|
|
pot_Temp = 0.0_DP |
762 |
|
|
|
763 |
|
|
call scatter(pot_Col, pot_Temp, plan_atom_col) |
764 |
|
|
do i = 1, nlocal |
765 |
|
|
pot_local = pot_local + pot_Temp(i) |
766 |
|
|
enddo |
767 |
|
|
|
768 |
|
|
endif |
769 |
|
|
#endif |
770 |
|
|
|
771 |
|
|
if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then |
772 |
|
|
|
773 |
|
|
if (FF_uses_RF .and. SIM_uses_RF) then |
774 |
|
|
|
775 |
|
|
#ifdef IS_MPI |
776 |
|
|
call scatter(rf_Row,rf,plan_atom_row_3d) |
777 |
|
|
call scatter(rf_Col,rf_Temp,plan_atom_col_3d) |
778 |
|
|
do i = 1,nlocal |
779 |
|
|
rf(1:3,i) = rf(1:3,i) + rf_Temp(1:3,i) |
780 |
|
|
end do |
781 |
|
|
#endif |
782 |
|
|
|
783 |
|
|
do i = 1, nLocal |
784 |
|
|
|
785 |
|
|
rfpot = 0.0_DP |
786 |
|
|
#ifdef IS_MPI |
787 |
|
|
me_i = atid_row(i) |
788 |
|
|
#else |
789 |
|
|
me_i = atid(i) |
790 |
|
|
#endif |
791 |
|
|
|
792 |
gezelter |
1634 |
if (PropertyMap(me_i)%is_Dipole) then |
793 |
gezelter |
1610 |
|
794 |
gezelter |
1634 |
mu_i = getDipoleMoment(me_i) |
795 |
gezelter |
1610 |
|
796 |
|
|
!! The reaction field needs to include a self contribution |
797 |
|
|
!! to the field: |
798 |
gezelter |
1875 |
call accumulate_self_rf(i, mu_i, eFrame) |
799 |
gezelter |
1610 |
!! Get the reaction field contribution to the |
800 |
|
|
!! potential and torques: |
801 |
gezelter |
1875 |
call reaction_field_final(i, mu_i, eFrame, rfpot, t, do_pot) |
802 |
gezelter |
1610 |
#ifdef IS_MPI |
803 |
|
|
pot_local = pot_local + rfpot |
804 |
|
|
#else |
805 |
|
|
pot = pot + rfpot |
806 |
|
|
|
807 |
|
|
#endif |
808 |
|
|
endif |
809 |
|
|
enddo |
810 |
|
|
endif |
811 |
|
|
endif |
812 |
|
|
|
813 |
|
|
|
814 |
|
|
#ifdef IS_MPI |
815 |
|
|
|
816 |
|
|
if (do_pot) then |
817 |
|
|
pot = pot + pot_local |
818 |
|
|
!! we assume the c code will do the allreduce to get the total potential |
819 |
|
|
!! we could do it right here if we needed to... |
820 |
|
|
endif |
821 |
|
|
|
822 |
|
|
if (do_stress) then |
823 |
|
|
call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, & |
824 |
|
|
mpi_comm_world,mpi_err) |
825 |
|
|
call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, & |
826 |
|
|
mpi_comm_world,mpi_err) |
827 |
|
|
endif |
828 |
|
|
|
829 |
|
|
#else |
830 |
|
|
|
831 |
|
|
if (do_stress) then |
832 |
|
|
tau = tau_Temp |
833 |
|
|
virial = virial_Temp |
834 |
|
|
endif |
835 |
|
|
|
836 |
|
|
#endif |
837 |
|
|
|
838 |
|
|
end subroutine do_force_loop |
839 |
|
|
|
840 |
|
|
subroutine do_pair(i, j, rijsq, d, sw, do_pot, & |
841 |
gezelter |
1875 |
eFrame, A, f, t, pot, vpair, fpair) |
842 |
gezelter |
1610 |
|
843 |
|
|
real( kind = dp ) :: pot, vpair, sw |
844 |
|
|
real( kind = dp ), dimension(3) :: fpair |
845 |
|
|
real( kind = dp ), dimension(nLocal) :: mfact |
846 |
gezelter |
1875 |
real( kind = dp ), dimension(9,nLocal) :: eFrame |
847 |
gezelter |
1610 |
real( kind = dp ), dimension(9,nLocal) :: A |
848 |
|
|
real( kind = dp ), dimension(3,nLocal) :: f |
849 |
|
|
real( kind = dp ), dimension(3,nLocal) :: t |
850 |
|
|
|
851 |
|
|
logical, intent(inout) :: do_pot |
852 |
|
|
integer, intent(in) :: i, j |
853 |
|
|
real ( kind = dp ), intent(inout) :: rijsq |
854 |
|
|
real ( kind = dp ) :: r |
855 |
|
|
real ( kind = dp ), intent(inout) :: d(3) |
856 |
|
|
integer :: me_i, me_j |
857 |
|
|
|
858 |
|
|
r = sqrt(rijsq) |
859 |
|
|
vpair = 0.0d0 |
860 |
|
|
fpair(1:3) = 0.0d0 |
861 |
|
|
|
862 |
|
|
#ifdef IS_MPI |
863 |
|
|
me_i = atid_row(i) |
864 |
|
|
me_j = atid_col(j) |
865 |
|
|
#else |
866 |
|
|
me_i = atid(i) |
867 |
|
|
me_j = atid(j) |
868 |
|
|
#endif |
869 |
|
|
|
870 |
gezelter |
1634 |
if (FF_uses_LennardJones .and. SIM_uses_LennardJones) then |
871 |
gezelter |
1610 |
|
872 |
gezelter |
1634 |
if ( PropertyMap(me_i)%is_LennardJones .and. & |
873 |
|
|
PropertyMap(me_j)%is_LennardJones ) then |
874 |
gezelter |
1610 |
call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot) |
875 |
|
|
endif |
876 |
|
|
|
877 |
|
|
endif |
878 |
|
|
|
879 |
|
|
if (FF_uses_charges .and. SIM_uses_charges) then |
880 |
|
|
|
881 |
|
|
if (PropertyMap(me_i)%is_Charge .and. PropertyMap(me_j)%is_Charge) then |
882 |
gezelter |
1634 |
call do_charge_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
883 |
|
|
pot, f, do_pot) |
884 |
gezelter |
1610 |
endif |
885 |
|
|
|
886 |
|
|
endif |
887 |
|
|
|
888 |
|
|
if (FF_uses_dipoles .and. SIM_uses_dipoles) then |
889 |
|
|
|
890 |
gezelter |
1634 |
if ( PropertyMap(me_i)%is_Dipole .and. PropertyMap(me_j)%is_Dipole) then |
891 |
|
|
call do_dipole_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
892 |
gezelter |
1875 |
pot, eFrame, f, t, do_pot) |
893 |
gezelter |
1610 |
if (FF_uses_RF .and. SIM_uses_RF) then |
894 |
gezelter |
1875 |
call accumulate_rf(i, j, r, eFrame, sw) |
895 |
|
|
call rf_correct_forces(i, j, d, r, eFrame, sw, f, fpair) |
896 |
gezelter |
1634 |
endif |
897 |
gezelter |
1610 |
endif |
898 |
|
|
|
899 |
|
|
endif |
900 |
|
|
|
901 |
|
|
if (FF_uses_Sticky .and. SIM_uses_sticky) then |
902 |
|
|
|
903 |
|
|
if ( PropertyMap(me_i)%is_Sticky .and. PropertyMap(me_j)%is_Sticky) then |
904 |
gezelter |
1634 |
call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
905 |
|
|
pot, A, f, t, do_pot) |
906 |
gezelter |
1610 |
endif |
907 |
gezelter |
1634 |
|
908 |
gezelter |
1610 |
endif |
909 |
|
|
|
910 |
|
|
|
911 |
gezelter |
1634 |
if (FF_uses_GayBerne .and. SIM_uses_GayBerne) then |
912 |
gezelter |
1610 |
|
913 |
gezelter |
1634 |
if ( PropertyMap(me_i)%is_GayBerne .and. & |
914 |
|
|
PropertyMap(me_j)%is_GayBerne) then |
915 |
|
|
call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
916 |
gezelter |
1875 |
pot, A, f, t, do_pot) |
917 |
gezelter |
1610 |
endif |
918 |
gezelter |
1634 |
|
919 |
gezelter |
1610 |
endif |
920 |
gezelter |
1634 |
|
921 |
gezelter |
1610 |
if (FF_uses_EAM .and. SIM_uses_EAM) then |
922 |
|
|
|
923 |
|
|
if ( PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) then |
924 |
|
|
call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, & |
925 |
|
|
do_pot) |
926 |
|
|
endif |
927 |
|
|
|
928 |
|
|
endif |
929 |
gezelter |
1634 |
|
930 |
|
|
if (FF_uses_Shapes .and. SIM_uses_Shapes) then |
931 |
|
|
|
932 |
|
|
if ( PropertyMap(me_i)%is_Shape .and. & |
933 |
|
|
PropertyMap(me_j)%is_Shape ) then |
934 |
|
|
call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
935 |
gezelter |
1650 |
pot, A, f, t, do_pot) |
936 |
gezelter |
1634 |
endif |
937 |
|
|
|
938 |
|
|
endif |
939 |
gezelter |
1610 |
|
940 |
|
|
end subroutine do_pair |
941 |
|
|
|
942 |
|
|
subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, & |
943 |
gezelter |
1875 |
do_pot, do_stress, eFrame, A, f, t, pot) |
944 |
gezelter |
1610 |
|
945 |
|
|
real( kind = dp ) :: pot, sw |
946 |
gezelter |
1875 |
real( kind = dp ), dimension(9,nLocal) :: eFrame |
947 |
gezelter |
1610 |
real (kind=dp), dimension(9,nLocal) :: A |
948 |
|
|
real (kind=dp), dimension(3,nLocal) :: f |
949 |
|
|
real (kind=dp), dimension(3,nLocal) :: t |
950 |
|
|
|
951 |
|
|
logical, intent(inout) :: do_pot, do_stress |
952 |
|
|
integer, intent(in) :: i, j |
953 |
|
|
real ( kind = dp ), intent(inout) :: rijsq, rcijsq |
954 |
|
|
real ( kind = dp ) :: r, rc |
955 |
|
|
real ( kind = dp ), intent(inout) :: d(3), dc(3) |
956 |
|
|
|
957 |
|
|
logical :: is_EAM_i, is_EAM_j |
958 |
|
|
|
959 |
|
|
integer :: me_i, me_j |
960 |
|
|
|
961 |
|
|
|
962 |
|
|
r = sqrt(rijsq) |
963 |
|
|
if (SIM_uses_molecular_cutoffs) then |
964 |
|
|
rc = sqrt(rcijsq) |
965 |
|
|
else |
966 |
|
|
rc = r |
967 |
|
|
endif |
968 |
|
|
|
969 |
|
|
|
970 |
|
|
#ifdef IS_MPI |
971 |
|
|
me_i = atid_row(i) |
972 |
|
|
me_j = atid_col(j) |
973 |
|
|
#else |
974 |
|
|
me_i = atid(i) |
975 |
|
|
me_j = atid(j) |
976 |
|
|
#endif |
977 |
|
|
|
978 |
|
|
if (FF_uses_EAM .and. SIM_uses_EAM) then |
979 |
|
|
|
980 |
|
|
if (PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) & |
981 |
|
|
call calc_EAM_prepair_rho(i, j, d, r, rijsq ) |
982 |
|
|
|
983 |
|
|
endif |
984 |
|
|
|
985 |
|
|
end subroutine do_prepair |
986 |
|
|
|
987 |
|
|
|
988 |
|
|
subroutine do_preforce(nlocal,pot) |
989 |
|
|
integer :: nlocal |
990 |
|
|
real( kind = dp ) :: pot |
991 |
|
|
|
992 |
|
|
if (FF_uses_EAM .and. SIM_uses_EAM) then |
993 |
|
|
call calc_EAM_preforce_Frho(nlocal,pot) |
994 |
|
|
endif |
995 |
|
|
|
996 |
|
|
|
997 |
|
|
end subroutine do_preforce |
998 |
|
|
|
999 |
|
|
|
1000 |
|
|
subroutine get_interatomic_vector(q_i, q_j, d, r_sq) |
1001 |
|
|
|
1002 |
|
|
real (kind = dp), dimension(3) :: q_i |
1003 |
|
|
real (kind = dp), dimension(3) :: q_j |
1004 |
|
|
real ( kind = dp ), intent(out) :: r_sq |
1005 |
|
|
real( kind = dp ) :: d(3), scaled(3) |
1006 |
|
|
integer i |
1007 |
|
|
|
1008 |
|
|
d(1:3) = q_j(1:3) - q_i(1:3) |
1009 |
|
|
|
1010 |
|
|
! Wrap back into periodic box if necessary |
1011 |
|
|
if ( SIM_uses_PBC ) then |
1012 |
|
|
|
1013 |
|
|
if( .not.boxIsOrthorhombic ) then |
1014 |
|
|
! calc the scaled coordinates. |
1015 |
|
|
|
1016 |
|
|
scaled = matmul(HmatInv, d) |
1017 |
|
|
|
1018 |
|
|
! wrap the scaled coordinates |
1019 |
|
|
|
1020 |
|
|
scaled = scaled - anint(scaled) |
1021 |
|
|
|
1022 |
|
|
|
1023 |
|
|
! calc the wrapped real coordinates from the wrapped scaled |
1024 |
|
|
! coordinates |
1025 |
|
|
|
1026 |
|
|
d = matmul(Hmat,scaled) |
1027 |
|
|
|
1028 |
|
|
else |
1029 |
|
|
! calc the scaled coordinates. |
1030 |
|
|
|
1031 |
|
|
do i = 1, 3 |
1032 |
|
|
scaled(i) = d(i) * HmatInv(i,i) |
1033 |
|
|
|
1034 |
|
|
! wrap the scaled coordinates |
1035 |
|
|
|
1036 |
|
|
scaled(i) = scaled(i) - anint(scaled(i)) |
1037 |
|
|
|
1038 |
|
|
! calc the wrapped real coordinates from the wrapped scaled |
1039 |
|
|
! coordinates |
1040 |
|
|
|
1041 |
|
|
d(i) = scaled(i)*Hmat(i,i) |
1042 |
|
|
enddo |
1043 |
|
|
endif |
1044 |
|
|
|
1045 |
|
|
endif |
1046 |
|
|
|
1047 |
|
|
r_sq = dot_product(d,d) |
1048 |
|
|
|
1049 |
|
|
end subroutine get_interatomic_vector |
1050 |
|
|
|
1051 |
|
|
subroutine zero_work_arrays() |
1052 |
|
|
|
1053 |
|
|
#ifdef IS_MPI |
1054 |
|
|
|
1055 |
|
|
q_Row = 0.0_dp |
1056 |
|
|
q_Col = 0.0_dp |
1057 |
|
|
|
1058 |
|
|
q_group_Row = 0.0_dp |
1059 |
|
|
q_group_Col = 0.0_dp |
1060 |
|
|
|
1061 |
gezelter |
1875 |
eFrame_Row = 0.0_dp |
1062 |
|
|
eFrame_Col = 0.0_dp |
1063 |
gezelter |
1610 |
|
1064 |
|
|
A_Row = 0.0_dp |
1065 |
|
|
A_Col = 0.0_dp |
1066 |
|
|
|
1067 |
|
|
f_Row = 0.0_dp |
1068 |
|
|
f_Col = 0.0_dp |
1069 |
|
|
f_Temp = 0.0_dp |
1070 |
|
|
|
1071 |
|
|
t_Row = 0.0_dp |
1072 |
|
|
t_Col = 0.0_dp |
1073 |
|
|
t_Temp = 0.0_dp |
1074 |
|
|
|
1075 |
|
|
pot_Row = 0.0_dp |
1076 |
|
|
pot_Col = 0.0_dp |
1077 |
|
|
pot_Temp = 0.0_dp |
1078 |
|
|
|
1079 |
|
|
rf_Row = 0.0_dp |
1080 |
|
|
rf_Col = 0.0_dp |
1081 |
|
|
rf_Temp = 0.0_dp |
1082 |
|
|
|
1083 |
|
|
#endif |
1084 |
|
|
|
1085 |
|
|
if (FF_uses_EAM .and. SIM_uses_EAM) then |
1086 |
|
|
call clean_EAM() |
1087 |
|
|
endif |
1088 |
|
|
|
1089 |
|
|
rf = 0.0_dp |
1090 |
|
|
tau_Temp = 0.0_dp |
1091 |
|
|
virial_Temp = 0.0_dp |
1092 |
|
|
end subroutine zero_work_arrays |
1093 |
|
|
|
1094 |
|
|
function skipThisPair(atom1, atom2) result(skip_it) |
1095 |
|
|
integer, intent(in) :: atom1 |
1096 |
|
|
integer, intent(in), optional :: atom2 |
1097 |
|
|
logical :: skip_it |
1098 |
|
|
integer :: unique_id_1, unique_id_2 |
1099 |
|
|
integer :: me_i,me_j |
1100 |
|
|
integer :: i |
1101 |
|
|
|
1102 |
|
|
skip_it = .false. |
1103 |
|
|
|
1104 |
|
|
!! there are a number of reasons to skip a pair or a particle |
1105 |
|
|
!! mostly we do this to exclude atoms who are involved in short |
1106 |
|
|
!! range interactions (bonds, bends, torsions), but we also need |
1107 |
|
|
!! to exclude some overcounted interactions that result from |
1108 |
|
|
!! the parallel decomposition |
1109 |
|
|
|
1110 |
|
|
#ifdef IS_MPI |
1111 |
|
|
!! in MPI, we have to look up the unique IDs for each atom |
1112 |
|
|
unique_id_1 = AtomRowToGlobal(atom1) |
1113 |
|
|
#else |
1114 |
|
|
!! in the normal loop, the atom numbers are unique |
1115 |
|
|
unique_id_1 = atom1 |
1116 |
|
|
#endif |
1117 |
|
|
|
1118 |
|
|
!! We were called with only one atom, so just check the global exclude |
1119 |
|
|
!! list for this atom |
1120 |
|
|
if (.not. present(atom2)) then |
1121 |
|
|
do i = 1, nExcludes_global |
1122 |
|
|
if (excludesGlobal(i) == unique_id_1) then |
1123 |
|
|
skip_it = .true. |
1124 |
|
|
return |
1125 |
|
|
end if |
1126 |
|
|
end do |
1127 |
|
|
return |
1128 |
|
|
end if |
1129 |
|
|
|
1130 |
|
|
#ifdef IS_MPI |
1131 |
|
|
unique_id_2 = AtomColToGlobal(atom2) |
1132 |
|
|
#else |
1133 |
|
|
unique_id_2 = atom2 |
1134 |
|
|
#endif |
1135 |
|
|
|
1136 |
|
|
#ifdef IS_MPI |
1137 |
|
|
!! this situation should only arise in MPI simulations |
1138 |
|
|
if (unique_id_1 == unique_id_2) then |
1139 |
|
|
skip_it = .true. |
1140 |
|
|
return |
1141 |
|
|
end if |
1142 |
|
|
|
1143 |
|
|
!! this prevents us from doing the pair on multiple processors |
1144 |
|
|
if (unique_id_1 < unique_id_2) then |
1145 |
|
|
if (mod(unique_id_1 + unique_id_2,2) == 0) then |
1146 |
|
|
skip_it = .true. |
1147 |
|
|
return |
1148 |
|
|
endif |
1149 |
|
|
else |
1150 |
|
|
if (mod(unique_id_1 + unique_id_2,2) == 1) then |
1151 |
|
|
skip_it = .true. |
1152 |
|
|
return |
1153 |
|
|
endif |
1154 |
|
|
endif |
1155 |
|
|
#endif |
1156 |
|
|
|
1157 |
|
|
!! the rest of these situations can happen in all simulations: |
1158 |
|
|
do i = 1, nExcludes_global |
1159 |
|
|
if ((excludesGlobal(i) == unique_id_1) .or. & |
1160 |
|
|
(excludesGlobal(i) == unique_id_2)) then |
1161 |
|
|
skip_it = .true. |
1162 |
|
|
return |
1163 |
|
|
endif |
1164 |
|
|
enddo |
1165 |
|
|
|
1166 |
|
|
do i = 1, nSkipsForAtom(atom1) |
1167 |
|
|
if (skipsForAtom(atom1, i) .eq. unique_id_2) then |
1168 |
|
|
skip_it = .true. |
1169 |
|
|
return |
1170 |
|
|
endif |
1171 |
|
|
end do |
1172 |
|
|
|
1173 |
|
|
return |
1174 |
|
|
end function skipThisPair |
1175 |
|
|
|
1176 |
|
|
function FF_UsesDirectionalAtoms() result(doesit) |
1177 |
|
|
logical :: doesit |
1178 |
gezelter |
1634 |
doesit = FF_uses_DirectionalAtoms .or. FF_uses_Dipoles .or. & |
1179 |
|
|
FF_uses_Sticky .or. FF_uses_GayBerne .or. FF_uses_Shapes |
1180 |
gezelter |
1610 |
end function FF_UsesDirectionalAtoms |
1181 |
|
|
|
1182 |
|
|
function FF_RequiresPrepairCalc() result(doesit) |
1183 |
|
|
logical :: doesit |
1184 |
|
|
doesit = FF_uses_EAM |
1185 |
|
|
end function FF_RequiresPrepairCalc |
1186 |
|
|
|
1187 |
|
|
function FF_RequiresPostpairCalc() result(doesit) |
1188 |
|
|
logical :: doesit |
1189 |
|
|
doesit = FF_uses_RF |
1190 |
|
|
end function FF_RequiresPostpairCalc |
1191 |
|
|
|
1192 |
|
|
#ifdef PROFILE |
1193 |
|
|
function getforcetime() result(totalforcetime) |
1194 |
|
|
real(kind=dp) :: totalforcetime |
1195 |
|
|
totalforcetime = forcetime |
1196 |
|
|
end function getforcetime |
1197 |
|
|
#endif |
1198 |
|
|
|
1199 |
|
|
!! This cleans componets of force arrays belonging only to fortran |
1200 |
|
|
|
1201 |
|
|
subroutine add_stress_tensor(dpair, fpair) |
1202 |
|
|
|
1203 |
|
|
real( kind = dp ), dimension(3), intent(in) :: dpair, fpair |
1204 |
|
|
|
1205 |
|
|
! because the d vector is the rj - ri vector, and |
1206 |
|
|
! because fx, fy, fz are the force on atom i, we need a |
1207 |
|
|
! negative sign here: |
1208 |
|
|
|
1209 |
|
|
tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1) |
1210 |
|
|
tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2) |
1211 |
|
|
tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3) |
1212 |
|
|
tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1) |
1213 |
|
|
tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2) |
1214 |
|
|
tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3) |
1215 |
|
|
tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1) |
1216 |
|
|
tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2) |
1217 |
|
|
tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3) |
1218 |
|
|
|
1219 |
|
|
virial_Temp = virial_Temp + & |
1220 |
|
|
(tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |
1221 |
|
|
|
1222 |
|
|
end subroutine add_stress_tensor |
1223 |
|
|
|
1224 |
|
|
end module doForces |
1225 |
|
|
|
1226 |
|
|
!! Interfaces for C programs to module.... |
1227 |
|
|
|
1228 |
gezelter |
1628 |
subroutine initFortranFF(use_RF_c, thisStat) |
1229 |
gezelter |
1610 |
use doForces, ONLY: init_FF |
1230 |
|
|
logical, intent(in) :: use_RF_c |
1231 |
|
|
|
1232 |
|
|
integer, intent(out) :: thisStat |
1233 |
gezelter |
1628 |
call init_FF(use_RF_c, thisStat) |
1234 |
gezelter |
1610 |
|
1235 |
|
|
end subroutine initFortranFF |
1236 |
|
|
|
1237 |
gezelter |
1875 |
subroutine doForceloop(q, q_group, A, eFrame, f, t, tau, pot, & |
1238 |
gezelter |
1610 |
do_pot_c, do_stress_c, error) |
1239 |
|
|
|
1240 |
|
|
use definitions, ONLY: dp |
1241 |
|
|
use simulation |
1242 |
|
|
use doForces, ONLY: do_force_loop |
1243 |
|
|
!! Position array provided by C, dimensioned by getNlocal |
1244 |
|
|
real ( kind = dp ), dimension(3, nLocal) :: q |
1245 |
|
|
!! molecular center-of-mass position array |
1246 |
|
|
real ( kind = dp ), dimension(3, nGroups) :: q_group |
1247 |
|
|
!! Rotation Matrix for each long range particle in simulation. |
1248 |
|
|
real( kind = dp), dimension(9, nLocal) :: A |
1249 |
|
|
!! Unit vectors for dipoles (lab frame) |
1250 |
gezelter |
1875 |
real( kind = dp ), dimension(9,nLocal) :: eFrame |
1251 |
gezelter |
1610 |
!! Force array provided by C, dimensioned by getNlocal |
1252 |
|
|
real ( kind = dp ), dimension(3,nLocal) :: f |
1253 |
|
|
!! Torsion array provided by C, dimensioned by getNlocal |
1254 |
|
|
real( kind = dp ), dimension(3,nLocal) :: t |
1255 |
|
|
|
1256 |
|
|
!! Stress Tensor |
1257 |
|
|
real( kind = dp), dimension(9) :: tau |
1258 |
|
|
real ( kind = dp ) :: pot |
1259 |
|
|
logical ( kind = 2) :: do_pot_c, do_stress_c |
1260 |
|
|
integer :: error |
1261 |
|
|
|
1262 |
gezelter |
1875 |
call do_force_loop(q, q_group, A, eFrame, f, t, tau, pot, & |
1263 |
gezelter |
1610 |
do_pot_c, do_stress_c, error) |
1264 |
|
|
|
1265 |
|
|
end subroutine doForceloop |