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chuckv |
292 |
!! Calculates Long Range forces. |
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!! @author Charles F. Vardeman II |
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!! @author Matthew Meineke |
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chuckv |
295 |
!! @version $Id: do_Forces.F90,v 1.3 2003-03-06 19:57:03 chuckv Exp $, $Date: 2003-03-06 19:57:03 $, $Name: not supported by cvs2svn $, $Revision: 1.3 $ |
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chuckv |
292 |
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module do_Forces |
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use simulation |
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use definitions |
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use generic_atypes |
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use neighborLists |
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use lj_FF |
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use sticky_FF |
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use dp_FF |
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use gb_FF |
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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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!! Number of lj_atypes in lj_atype_list |
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integer, save :: n_atypes = 0 |
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!! Global list of lj atypes in simulation |
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type (atype), pointer :: ListHead => null() |
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type (atype), pointer :: ListTail => null() |
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logical, save :: firstTime = .True. |
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!! Atype identity pointer lists |
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#ifdef IS_MPI |
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!! Row lj_atype pointer list |
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type (identPtrList), dimension(:), pointer :: identPtrListRow => null() |
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!! Column lj_atype pointer list |
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type (identPtrList), dimension(:), pointer :: identPtrListColumn => null() |
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#else |
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type(identPtrList ), dimension(:), pointer :: identPtrList => null() |
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#endif |
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!! Logical has lj force field module been initialized? |
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logical, save :: isFFinit = .false. |
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chuckv |
295 |
!! Use periodic boundry conditions |
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logical :: wrap = .false. |
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chuckv |
292 |
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chuckv |
295 |
!! Potential energy global module variables |
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#ifdef IS_MPI |
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real(kind = dp), dimension(3,getNrow(plan_row)) :: qRow = 0.0_dp |
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real(kind = dp), dimension(3,getNcol(plan_col)) :: qCol = 0.0_dp |
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real(kind = dp), dimension(3,getNrow(plan_row)) :: muRow = 0.0_dp |
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real(kind = dp), dimension(3,getNcol(plan_col)) :: muCol = 0.0_dp |
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real(kind = dp), dimension(3,getNrow(plan_row)) :: u_lRow = 0.0_dp |
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real(kind = dp), dimension(3,getNcol(plan_col)) :: u_lCol = 0.0_dp |
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real(kind = dp), dimension(3,getNrow(plan_row)) :: ARow = 0.0_dp |
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real(kind = dp), dimension(3,getNcol(plan_col)) :: ACol = 0.0_dp |
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real(kind = dp), dimension(3,getNrow(plan_row)) :: fRow = 0.0_dp |
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real(kind = dp), dimension(3,getNcol(plan_col)) :: fCol = 0.0_dp |
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real(kind = dp), dimension(3,getNrow(plan_row)) :: tRow = 0.0_dp |
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real(kind = dp), dimension(3,getNcol(plan_col)) :: tCol = 0.0_dp |
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real(kind = dp), dimension(getNrow(plan_row)) :: eRow = 0.0_dp |
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real(kind = dp), dimension(getNcol(plan_col)) :: eCol = 0.0_dp |
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real(kind = dp), dimension(getNlocal()) :: eTemp = 0.0_dp |
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#endif |
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real(kind = dp) :: pe = 0.0_dp |
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real(kind = dp), dimension(3,getNlocal()) :: fTemp = 0.0_dp |
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real(kind = dp), dimension(3,getNlocal()) :: tTemp = 0.0_dp |
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real(kind = dp), dimension(9) :: tauTemp = 0.0_dp |
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logical :: do_preForce = .false. |
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logical :: do_postForce = .false. |
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chuckv |
292 |
!! Public methods and data |
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public :: new_atype |
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mmeineke |
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public :: do_forceLoop |
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chuckv |
292 |
public :: init_FF |
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contains |
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!! Adds a new lj_atype to the list. |
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subroutine new_atype(ident,mass,epsilon,sigma, & |
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is_LJ,is_Sticky,is_DP,is_GB,w0,v0,dipoleMoment,status) |
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real( kind = dp ), intent(in) :: mass |
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real( kind = dp ), intent(in) :: epsilon |
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real( kind = dp ), intent(in) :: sigma |
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real( kind = dp ), intent(in) :: w0 |
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real( kind = dp ), intent(in) :: v0 |
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real( kind = dp ), intent(in) :: dipoleMoment |
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integer, intent(in) :: ident |
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integer, intent(out) :: status |
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integer, intent(in) :: is_Sticky |
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integer, intent(in) :: is_DP |
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integer, intent(in) :: is_GB |
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integer, intent(in) :: is_LJ |
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type (atype), pointer :: the_new_atype |
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integer :: alloc_error |
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integer :: atype_counter = 0 |
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integer :: alloc_size |
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integer :: err_stat |
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status = 0 |
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! allocate a new atype |
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allocate(the_new_atype,stat=alloc_error) |
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if (alloc_error /= 0 ) then |
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status = -1 |
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return |
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end if |
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! assign our new atype information |
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the_new_atype%mass = mass |
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the_new_atype%epsilon = epsilon |
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the_new_atype%sigma = sigma |
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the_new_atype%sigma2 = sigma * sigma |
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the_new_atype%sigma6 = the_new_atype%sigma2 * the_new_atype%sigma2 & |
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* the_new_atype%sigma2 |
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the_new_atype%w0 = w0 |
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the_new_atype%v0 = v0 |
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the_new_atype%dipoleMoment = dipoleMoment |
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! assume that this atype will be successfully added |
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the_new_atype%atype_ident = ident |
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the_new_atype%atype_number = n_lj_atypes + 1 |
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if ( is_Sticky /= 0 ) the_new_atype%is_Sticky = .true. |
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if ( is_GB /= 0 ) the_new_atype%is_GB = .true. |
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if ( is_LJ /= 0 ) the_new_atype%is_LJ = .true. |
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if ( is_DP /= 0 ) the_new_atype%is_DP = .true. |
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call add_atype(the_new_atype,ListHead,ListTail,err_stat) |
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if (err_stat /= 0 ) then |
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status = -1 |
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return |
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endif |
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n_atypes = n_atypes + 1 |
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end subroutine new_atype |
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subroutine init_FF(nComponents,ident, status) |
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!! Number of components in ident array |
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integer, intent(inout) :: nComponents |
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!! Array of identities nComponents long corresponding to |
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!! ljatype ident. |
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integer, dimension(nComponents),intent(inout) :: ident |
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!! Result status, success = 0, error = -1 |
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integer, intent(out) :: Status |
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integer :: alloc_stat |
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integer :: thisStat |
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integer :: i |
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integer :: myNode |
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#ifdef IS_MPI |
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integer, allocatable, dimension(:) :: identRow |
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integer, allocatable, dimension(:) :: identCol |
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integer :: nrow |
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integer :: ncol |
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#endif |
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status = 0 |
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!! if were're not in MPI, we just update ljatypePtrList |
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#ifndef IS_MPI |
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call create_IdentPtrlst(ident,ListHead,identPtrList,thisStat) |
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if ( thisStat /= 0 ) then |
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status = -1 |
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return |
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endif |
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! if were're in MPI, we also have to worry about row and col lists |
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#else |
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! We can only set up forces if mpiSimulation has been setup. |
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if (.not. isMPISimSet()) then |
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write(default_error,*) "MPI is not set" |
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status = -1 |
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return |
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endif |
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nrow = getNrow(plan_row) |
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ncol = getNcol(plan_col) |
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mynode = getMyNode() |
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!! Allocate temperary arrays to hold gather information |
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allocate(identRow(nrow),stat=alloc_stat) |
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if (alloc_stat /= 0 ) then |
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status = -1 |
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return |
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endif |
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allocate(identCol(ncol),stat=alloc_stat) |
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if (alloc_stat /= 0 ) then |
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status = -1 |
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return |
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endif |
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!! Gather idents into row and column idents |
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call gather(ident,identRow,plan_row) |
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call gather(ident,identCol,plan_col) |
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!! Create row and col pointer lists |
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call create_IdentPtrlst(identRow,ListHead,identPtrListRow,thisStat) |
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if (thisStat /= 0 ) then |
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status = -1 |
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return |
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endif |
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call create_IdentPtrlst(identCol,ListHead,identPtrListColumn,thisStat) |
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if (thisStat /= 0 ) then |
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status = -1 |
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return |
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endif |
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!! free temporary ident arrays |
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if (allocated(identCol)) then |
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deallocate(identCol) |
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end if |
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if (allocated(identCol)) then |
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deallocate(identRow) |
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endif |
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#endif |
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call initForce_Modules(thisStat) |
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if (thisStat /= 0) then |
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status = -1 |
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return |
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endif |
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!! Create neighbor lists |
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call expandList(thisStat) |
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if (thisStat /= 0) then |
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status = -1 |
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return |
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endif |
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isFFinit = .true. |
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end subroutine init_FF |
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subroutine initForce_Modules(thisStat) |
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integer, intent(out) :: thisStat |
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integer :: my_status |
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thisStat = 0 |
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call init_lj_FF(ListHead,my_status) |
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if (my_status /= 0) then |
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thisStat = -1 |
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return |
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end if |
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end subroutine initForce_Modules |
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!! FORCE routine Calculates Lennard Jones forces. |
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!-------------------------------------------------------------> |
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subroutine do__force_loop(q,A,mu,u_l,f,t,tau,potE,do_pot,FFerror) |
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!! Position array provided by C, dimensioned by getNlocal |
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real ( kind = dp ), dimension(3,getNlocal()) :: q |
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!! Rotation Matrix for each long range particle in simulation. |
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real( kind = dp), dimension(9,getNlocal()) :: A |
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!! Magnitude dipole moment |
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real( kind = dp ), dimension(3,getNlocal()) :: mu |
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!! Unit vectors for dipoles (lab frame) |
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real( kind = dp ), dimension(3,getNlocal()) :: u_l |
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!! Force array provided by C, dimensioned by getNlocal |
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real ( kind = dp ), dimension(3,getNlocal()) :: f |
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!! Torsion array provided by C, dimensioned by getNlocal |
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real( kind = dp ), dimension(3,getNlocal()) :: t |
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!! Stress Tensor |
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real( kind = dp), dimension(9) :: tau |
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chuckv |
295 |
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chuckv |
292 |
real ( kind = dp ) :: potE |
| 319 |
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logical ( kind = 2) :: do_pot |
| 320 |
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integer :: FFerror |
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type(atype), pointer :: Atype_i |
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type(atype), pointer :: Atype_j |
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#ifdef IS_MPI |
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real( kind = DP ) :: pot_local |
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!! Local arrays needed for MPI |
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#endif |
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real( kind = DP ) :: pe |
| 341 |
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logical :: update_nlist |
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integer :: i, j, jbeg, jend, jnab, idim, jdim, idim2, jdim2, dim, dim2 |
| 345 |
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integer :: nlist |
| 346 |
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integer :: j_start |
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chuckv |
295 |
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real( kind = DP ) :: r_ij, pot, ftmp, dudr, d2, drdx1, kt1, kt2, kt3, ktmp |
| 349 |
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real( kind = DP ) :: rx_ij, ry_ij, rz_ij, rijsq |
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chuckv |
292 |
real( kind = DP ) :: rlistsq, rcutsq,rlist,rcut |
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real( kind = DP ) :: dielectric = 0.0_dp |
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! a rig that need to be fixed. |
| 356 |
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#ifdef IS_MPI |
| 357 |
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real( kind = dp ) :: pe_local |
| 358 |
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integer :: nlocal |
| 359 |
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#endif |
| 360 |
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integer :: nrow |
| 361 |
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integer :: ncol |
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integer :: natoms |
| 363 |
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integer :: neighborListSize |
| 364 |
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integer :: listerror |
| 365 |
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!! should we calculate the stress tensor |
| 366 |
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logical :: do_stress = .false. |
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FFerror = 0 |
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! Make sure we are properly initialized. |
| 372 |
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if (.not. isFFInit) then |
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write(default_error,*) "ERROR: lj_FF has not been properly initialized" |
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FFerror = -1 |
| 375 |
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return |
| 376 |
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endif |
| 377 |
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#ifdef IS_MPI |
| 378 |
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if (.not. isMPISimSet()) then |
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write(default_error,*) "ERROR: mpiSimulation has not been properly initialized" |
| 380 |
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FFerror = -1 |
| 381 |
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return |
| 382 |
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endif |
| 383 |
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#endif |
| 384 |
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!! initialize local variables |
| 386 |
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|
natoms = getNlocal() |
| 387 |
|
|
call getRcut(rcut,rcut2=rcutsq) |
| 388 |
|
|
call getRlist(rlist,rlistsq) |
| 389 |
chuckv |
295 |
|
| 390 |
chuckv |
292 |
!! Find ensemble |
| 391 |
|
|
if (isEnsemble("NPT")) do_stress = .true. |
| 392 |
chuckv |
295 |
!! set to wrap |
| 393 |
|
|
if (isPBC()) wrap = .true. |
| 394 |
chuckv |
292 |
|
| 395 |
chuckv |
295 |
|
| 396 |
chuckv |
292 |
#ifndef IS_MPI |
| 397 |
|
|
nrow = natoms - 1 |
| 398 |
|
|
ncol = natoms |
| 399 |
|
|
#else |
| 400 |
|
|
nrow = getNrow(plan_row) |
| 401 |
|
|
ncol = getNcol(plan_col) |
| 402 |
|
|
nlocal = natoms |
| 403 |
|
|
j_start = 1 |
| 404 |
|
|
#endif |
| 405 |
|
|
|
| 406 |
|
|
|
| 407 |
|
|
!! See if we need to update neighbor lists |
| 408 |
|
|
call check(q,update_nlist) |
| 409 |
|
|
|
| 410 |
|
|
!--------------WARNING........................... |
| 411 |
|
|
! Zero variables, NOTE:::: Forces are zeroed in C |
| 412 |
|
|
! Zeroing them here could delete previously computed |
| 413 |
|
|
! Forces. |
| 414 |
|
|
!------------------------------------------------ |
| 415 |
chuckv |
295 |
call zero_module_variables() |
| 416 |
chuckv |
292 |
|
| 417 |
|
|
|
| 418 |
|
|
! communicate MPI positions |
| 419 |
|
|
#ifdef IS_MPI |
| 420 |
|
|
call gather(q,qRow,plan_row3d) |
| 421 |
|
|
call gather(q,qCol,plan_col3d) |
| 422 |
|
|
|
| 423 |
|
|
call gather(mu,muRow,plan_row3d) |
| 424 |
|
|
call gather(mu,muCol,plan_col3d) |
| 425 |
|
|
|
| 426 |
|
|
call gather(u_l,u_lRow,plan_row3d) |
| 427 |
|
|
call gather(u_l,u_lCol,plan_col3d) |
| 428 |
|
|
|
| 429 |
|
|
call gather(A,ARow,plan_row_rotation) |
| 430 |
|
|
call gather(A,ACol,plan_col_rotation) |
| 431 |
|
|
#endif |
| 432 |
|
|
|
| 433 |
|
|
|
| 434 |
|
|
if (update_nlist) then |
| 435 |
|
|
|
| 436 |
|
|
! save current configuration, contruct neighbor list, |
| 437 |
|
|
! and calculate forces |
| 438 |
|
|
call save_neighborList(q) |
| 439 |
|
|
|
| 440 |
|
|
neighborListSize = getNeighborListSize() |
| 441 |
|
|
nlist = 0 |
| 442 |
|
|
|
| 443 |
|
|
|
| 444 |
|
|
|
| 445 |
|
|
do i = 1, nrow |
| 446 |
|
|
point(i) = nlist + 1 |
| 447 |
|
|
#ifdef IS_MPI |
| 448 |
chuckv |
295 |
Atype_i => identPtrListRow(i)%this |
| 449 |
chuckv |
292 |
tag_i = tagRow(i) |
| 450 |
|
|
#else |
| 451 |
chuckv |
295 |
Atype_i => identPtrList(i)%this |
| 452 |
chuckv |
292 |
j_start = i + 1 |
| 453 |
|
|
#endif |
| 454 |
|
|
|
| 455 |
|
|
inner: do j = j_start, ncol |
| 456 |
chuckv |
295 |
! Assign identity pointers and tags |
| 457 |
chuckv |
292 |
#ifdef IS_MPI |
| 458 |
chuckv |
295 |
Atype_j => identPtrListColumn(j)%this |
| 459 |
|
|
|
| 460 |
|
|
call get_interatomic_vector(i,j,qRow(:,i),qCol(:,j),& |
| 461 |
|
|
rxij,ryij,rzij,rijsq,r) |
| 462 |
|
|
!! For mpi, use newtons 3rd law when building neigbor list |
| 463 |
|
|
!! Also check to see the particle i != j. |
| 464 |
|
|
if (mpi_cycle_jLoop(i,j)) cycle inner: |
| 465 |
chuckv |
292 |
|
| 466 |
|
|
#else |
| 467 |
chuckv |
295 |
Atype_j => identPtrList(j)%this |
| 468 |
|
|
call get_interatomic_vector(i,j,q(:,i),q(:,j),& |
| 469 |
|
|
rxij,ryij,rzij,rijsq,r) |
| 470 |
chuckv |
292 |
|
| 471 |
|
|
#endif |
| 472 |
chuckv |
295 |
|
| 473 |
|
|
if (rijsq < rlistsq) then |
| 474 |
chuckv |
292 |
|
| 475 |
|
|
nlist = nlist + 1 |
| 476 |
chuckv |
295 |
|
| 477 |
chuckv |
292 |
if (nlist > neighborListSize) then |
| 478 |
|
|
call expandList(listerror) |
| 479 |
|
|
if (listerror /= 0) then |
| 480 |
|
|
FFerror = -1 |
| 481 |
|
|
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
| 482 |
|
|
return |
| 483 |
|
|
end if |
| 484 |
|
|
endif |
| 485 |
chuckv |
295 |
|
| 486 |
chuckv |
292 |
list(nlist) = j |
| 487 |
|
|
|
| 488 |
|
|
|
| 489 |
|
|
if (rijsq < rcutsq) then |
| 490 |
chuckv |
295 |
call do_pair(Atype_i,Atype_j,i,j,r,rxij,ryij,rzij) |
| 491 |
|
|
endif |
| 492 |
chuckv |
292 |
enddo inner |
| 493 |
|
|
enddo |
| 494 |
|
|
|
| 495 |
|
|
#ifdef IS_MPI |
| 496 |
|
|
point(nrow + 1) = nlist + 1 |
| 497 |
|
|
#else |
| 498 |
|
|
point(natoms) = nlist + 1 |
| 499 |
|
|
#endif |
| 500 |
|
|
|
| 501 |
chuckv |
295 |
else !! (update) |
| 502 |
chuckv |
292 |
|
| 503 |
|
|
! use the list to find the neighbors |
| 504 |
|
|
do i = 1, nrow |
| 505 |
|
|
JBEG = POINT(i) |
| 506 |
|
|
JEND = POINT(i+1) - 1 |
| 507 |
|
|
! check thiat molecule i has neighbors |
| 508 |
|
|
if (jbeg .le. jend) then |
| 509 |
chuckv |
295 |
|
| 510 |
chuckv |
292 |
#ifdef IS_MPI |
| 511 |
|
|
ljAtype_i => identPtrListRow(i)%this |
| 512 |
|
|
#else |
| 513 |
chuckv |
295 |
ljAtype_i => identPtrList(i)%this |
| 514 |
chuckv |
292 |
#endif |
| 515 |
|
|
do jnab = jbeg, jend |
| 516 |
|
|
j = list(jnab) |
| 517 |
|
|
#ifdef IS_MPI |
| 518 |
|
|
ljAtype_j = identPtrListColumn(j)%this |
| 519 |
chuckv |
295 |
call get_interatomic_vector(i,j,qRow(:,i),qCol(:,j),& |
| 520 |
|
|
rxij,ryij,rzij,rijsq,r) |
| 521 |
|
|
|
| 522 |
chuckv |
292 |
#else |
| 523 |
|
|
ljAtype_j = identPtrList(j)%this |
| 524 |
chuckv |
295 |
call get_interatomic_vector(i,j,q(:,i),q(:,j),& |
| 525 |
|
|
rxij,ryij,rzij,rijsq,r) |
| 526 |
chuckv |
292 |
#endif |
| 527 |
chuckv |
295 |
call do_pair(i,j,r,rxij,ryij,rzij) |
| 528 |
|
|
enddo |
| 529 |
|
|
endif |
| 530 |
|
|
enddo |
| 531 |
|
|
endif |
| 532 |
|
|
|
| 533 |
chuckv |
292 |
|
| 534 |
chuckv |
295 |
|
| 535 |
chuckv |
292 |
#ifdef IS_MPI |
| 536 |
chuckv |
295 |
!!distribute forces |
| 537 |
|
|
|
| 538 |
|
|
call scatter(fRow,f,plan_row3d) |
| 539 |
|
|
call scatter(fCol,fTemp,plan_col3d) |
| 540 |
|
|
|
| 541 |
|
|
do i = 1,nlocal |
| 542 |
|
|
f(1:3,i) = f(1:3,i) + fTemp(1:3,i) |
| 543 |
|
|
end do |
| 544 |
|
|
|
| 545 |
|
|
if (do_torque) then |
| 546 |
|
|
call scatter(tRow,t,plan_row3d) |
| 547 |
|
|
call scatter(tCol,tTemp,plan_col3d) |
| 548 |
|
|
|
| 549 |
|
|
do i = 1,nlocal |
| 550 |
|
|
t(1:3,i) = t(1:3,i) + tTemp(1:3,i) |
| 551 |
|
|
end do |
| 552 |
|
|
endif |
| 553 |
|
|
|
| 554 |
|
|
if (do_pot) then |
| 555 |
|
|
! scatter/gather pot_row into the members of my column |
| 556 |
|
|
call scatter(eRow,eTemp,plan_row) |
| 557 |
|
|
|
| 558 |
|
|
! scatter/gather pot_local into all other procs |
| 559 |
|
|
! add resultant to get total pot |
| 560 |
|
|
do i = 1, nlocal |
| 561 |
|
|
pe_local = pe_local + eTemp(i) |
| 562 |
|
|
enddo |
| 563 |
|
|
|
| 564 |
|
|
eTemp = 0.0E0_DP |
| 565 |
|
|
call scatter(eCol,eTemp,plan_col) |
| 566 |
|
|
do i = 1, nlocal |
| 567 |
|
|
pe_local = pe_local + eTemp(i) |
| 568 |
|
|
enddo |
| 569 |
|
|
|
| 570 |
|
|
pe = pe_local |
| 571 |
|
|
endif |
| 572 |
|
|
#else |
| 573 |
|
|
! Copy local array into return array for c |
| 574 |
|
|
f = fTemp |
| 575 |
|
|
t = tTemp |
| 576 |
|
|
#endif |
| 577 |
|
|
|
| 578 |
|
|
potE = pe |
| 579 |
|
|
|
| 580 |
|
|
|
| 581 |
|
|
if (do_stress) then |
| 582 |
|
|
#ifdef IS_MPI |
| 583 |
|
|
mpi_allreduce = (tau,tauTemp,9,mpi_double_precision,mpi_sum, & |
| 584 |
|
|
mpi_comm_world,mpi_err) |
| 585 |
|
|
#else |
| 586 |
|
|
tau = tauTemp |
| 587 |
|
|
#endif |
| 588 |
|
|
endif |
| 589 |
|
|
|
| 590 |
|
|
end subroutine do_force_loop |
| 591 |
|
|
|
| 592 |
|
|
|
| 593 |
|
|
|
| 594 |
|
|
|
| 595 |
|
|
|
| 596 |
|
|
|
| 597 |
|
|
|
| 598 |
|
|
|
| 599 |
|
|
|
| 600 |
|
|
|
| 601 |
|
|
!! Calculate any pre-force loop components and update nlist if necessary. |
| 602 |
|
|
subroutine do_preForce(updateNlist) |
| 603 |
|
|
logical, intent(inout) :: updateNlist |
| 604 |
|
|
|
| 605 |
|
|
|
| 606 |
|
|
|
| 607 |
|
|
end subroutine do_preForce |
| 608 |
|
|
|
| 609 |
|
|
|
| 610 |
|
|
|
| 611 |
|
|
|
| 612 |
|
|
|
| 613 |
|
|
|
| 614 |
|
|
|
| 615 |
|
|
|
| 616 |
|
|
|
| 617 |
|
|
|
| 618 |
|
|
|
| 619 |
|
|
|
| 620 |
|
|
|
| 621 |
|
|
!! Calculate any post force loop components, i.e. reaction field, etc. |
| 622 |
|
|
subroutine do_postForce() |
| 623 |
|
|
|
| 624 |
|
|
|
| 625 |
|
|
|
| 626 |
|
|
end subroutine do_postForce |
| 627 |
|
|
|
| 628 |
|
|
|
| 629 |
|
|
|
| 630 |
|
|
|
| 631 |
|
|
|
| 632 |
|
|
|
| 633 |
|
|
|
| 634 |
|
|
|
| 635 |
|
|
|
| 636 |
|
|
|
| 637 |
|
|
|
| 638 |
|
|
|
| 639 |
|
|
|
| 640 |
|
|
|
| 641 |
|
|
|
| 642 |
|
|
|
| 643 |
|
|
|
| 644 |
|
|
subroutine do_pair(atype_i,atype_j,i,j,r_ij,rx_ij,ry_ij,rz_ij) |
| 645 |
|
|
type (atype ), pointer, intent(inout) :: atype_i |
| 646 |
|
|
type (atype ), pointer, intent(inout) :: atype_j |
| 647 |
|
|
integer :: i |
| 648 |
|
|
integer :: j |
| 649 |
|
|
real ( kind = dp ), intent(inout) :: rx_ij |
| 650 |
|
|
real ( kind = dp ), intent(inout) :: ry_ij |
| 651 |
|
|
real ( kind = dp ), intent(inout) :: rz_ij |
| 652 |
|
|
|
| 653 |
|
|
|
| 654 |
|
|
real( kind = dp ) :: fx = 0.0_dp |
| 655 |
|
|
real( kind = dp ) :: fy = 0.0_dp |
| 656 |
|
|
real( kind = dp ) :: fz = 0.0_dp |
| 657 |
|
|
|
| 658 |
|
|
real( kind = dp ) :: drdx = 0.0_dp |
| 659 |
|
|
real( kind = dp ) :: drdy = 0.0_dp |
| 660 |
|
|
real( kind = dp ) :: drdz = 0.0_dp |
| 661 |
|
|
|
| 662 |
|
|
|
| 663 |
|
|
|
| 664 |
|
|
|
| 665 |
|
|
|
| 666 |
|
|
|
| 667 |
|
|
call getLJForce(r,pot,dudr,ljAtype_i,ljAtype_j) |
| 668 |
|
|
|
| 669 |
|
|
#ifdef IS_MPI |
| 670 |
chuckv |
292 |
eRow(i) = eRow(i) + pot*0.5 |
| 671 |
|
|
eCol(i) = eCol(i) + pot*0.5 |
| 672 |
|
|
#else |
| 673 |
chuckv |
295 |
pe = pe + pot |
| 674 |
chuckv |
292 |
#endif |
| 675 |
chuckv |
295 |
|
| 676 |
chuckv |
292 |
drdx = -rxij / r |
| 677 |
|
|
drdy = -ryij / r |
| 678 |
|
|
drdz = -rzij / r |
| 679 |
|
|
|
| 680 |
|
|
fx = dudr * drdx |
| 681 |
|
|
fy = dudr * drdy |
| 682 |
|
|
fz = dudr * drdz |
| 683 |
chuckv |
295 |
|
| 684 |
|
|
|
| 685 |
|
|
|
| 686 |
|
|
|
| 687 |
|
|
|
| 688 |
|
|
|
| 689 |
chuckv |
292 |
|
| 690 |
|
|
#ifdef IS_MPI |
| 691 |
|
|
fCol(1,j) = fCol(1,j) - fx |
| 692 |
|
|
fCol(2,j) = fCol(2,j) - fy |
| 693 |
|
|
fCol(3,j) = fCol(3,j) - fz |
| 694 |
|
|
|
| 695 |
|
|
fRow(1,j) = fRow(1,j) + fx |
| 696 |
|
|
fRow(2,j) = fRow(2,j) + fy |
| 697 |
|
|
fRow(3,j) = fRow(3,j) + fz |
| 698 |
|
|
#else |
| 699 |
chuckv |
295 |
fTemp(1,j) = fTemp(1,j) - fx |
| 700 |
|
|
fTemp(2,j) = fTemp(2,j) - fy |
| 701 |
|
|
fTemp(3,j) = fTemp(3,j) - fz |
| 702 |
|
|
fTemp(1,i) = fTemp(1,i) + fx |
| 703 |
|
|
fTemp(2,i) = fTemp(2,i) + fy |
| 704 |
|
|
fTemp(3,i) = fTemp(3,i) + fz |
| 705 |
chuckv |
292 |
#endif |
| 706 |
|
|
|
| 707 |
|
|
if (do_stress) then |
| 708 |
|
|
tauTemp(1) = tauTemp(1) + fx * rxij |
| 709 |
|
|
tauTemp(2) = tauTemp(2) + fx * ryij |
| 710 |
|
|
tauTemp(3) = tauTemp(3) + fx * rzij |
| 711 |
|
|
tauTemp(4) = tauTemp(4) + fy * rxij |
| 712 |
|
|
tauTemp(5) = tauTemp(5) + fy * ryij |
| 713 |
|
|
tauTemp(6) = tauTemp(6) + fy * rzij |
| 714 |
|
|
tauTemp(7) = tauTemp(7) + fz * rxij |
| 715 |
|
|
tauTemp(8) = tauTemp(8) + fz * ryij |
| 716 |
|
|
tauTemp(9) = tauTemp(9) + fz * rzij |
| 717 |
|
|
endif |
| 718 |
|
|
|
| 719 |
|
|
|
| 720 |
|
|
|
| 721 |
chuckv |
295 |
end subroutine do_pair |
| 722 |
chuckv |
292 |
|
| 723 |
|
|
|
| 724 |
|
|
|
| 725 |
chuckv |
295 |
|
| 726 |
|
|
|
| 727 |
|
|
|
| 728 |
|
|
|
| 729 |
|
|
|
| 730 |
|
|
|
| 731 |
|
|
|
| 732 |
|
|
|
| 733 |
|
|
|
| 734 |
|
|
|
| 735 |
|
|
|
| 736 |
|
|
|
| 737 |
|
|
|
| 738 |
|
|
subroutine get_interatomic_vector(q_i,q_j,rx_ij,ry_ij,rz_ij,r_sq,r_ij) |
| 739 |
|
|
!---------------- Arguments------------------------------- |
| 740 |
|
|
!! index i |
| 741 |
|
|
|
| 742 |
|
|
!! Position array |
| 743 |
|
|
real (kind = dp), dimension(3) :: q_i |
| 744 |
|
|
real (kind = dp), dimension(3) :: q_j |
| 745 |
|
|
!! x component of vector between i and j |
| 746 |
|
|
real ( kind = dp ), intent(out) :: rx_ij |
| 747 |
|
|
!! y component of vector between i and j |
| 748 |
|
|
real ( kind = dp ), intent(out) :: ry_ij |
| 749 |
|
|
!! z component of vector between i and j |
| 750 |
|
|
real ( kind = dp ), intent(out) :: rz_ij |
| 751 |
|
|
!! magnitude of r squared |
| 752 |
|
|
real ( kind = dp ), intent(out) :: r_sq |
| 753 |
|
|
!! magnitude of vector r between atoms i and j. |
| 754 |
|
|
real ( kind = dp ), intent(out) :: r_ij |
| 755 |
|
|
!! wrap into periodic box. |
| 756 |
|
|
logical, intent(in) :: wrap |
| 757 |
|
|
|
| 758 |
|
|
!--------------- Local Variables--------------------------- |
| 759 |
|
|
!! Distance between i and j |
| 760 |
|
|
real( kind = dp ) :: d(3) |
| 761 |
|
|
!---------------- END DECLARATIONS------------------------- |
| 762 |
|
|
|
| 763 |
|
|
|
| 764 |
|
|
! Find distance between i and j |
| 765 |
|
|
d(1:3) = q_i(1:3) - q_j(1:3) |
| 766 |
|
|
|
| 767 |
|
|
! Wrap back into periodic box if necessary |
| 768 |
|
|
if ( wrap ) then |
| 769 |
|
|
d(1:3) = d(1:3) - thisSim%box(1:3) * sign(1.0_dp,thisSim%box(1:3)) * & |
| 770 |
|
|
int(abs(d(1:3)/thisSim%box(1:3) + 0.5_dp) |
| 771 |
|
|
end if |
| 772 |
chuckv |
292 |
|
| 773 |
chuckv |
295 |
! Find Magnitude of the vector |
| 774 |
|
|
r_sq = dot_product(d,d) |
| 775 |
|
|
r_ij = sqrt(r_sq) |
| 776 |
chuckv |
292 |
|
| 777 |
chuckv |
295 |
! Set each component for force calculation |
| 778 |
|
|
rx_ij = d(1) |
| 779 |
|
|
ry_ij = d(2) |
| 780 |
|
|
rz_ij = d(3) |
| 781 |
chuckv |
292 |
|
| 782 |
|
|
|
| 783 |
chuckv |
295 |
end subroutine get_interatomic_vector |
| 784 |
chuckv |
292 |
|
| 785 |
chuckv |
295 |
subroutine zero_module_variables() |
| 786 |
chuckv |
292 |
|
| 787 |
chuckv |
295 |
#ifndef IS_MPI |
| 788 |
chuckv |
292 |
|
| 789 |
chuckv |
295 |
pe = 0.0E0_DP |
| 790 |
|
|
tauTemp = 0.0_dp |
| 791 |
|
|
fTemp = 0.0_dp |
| 792 |
|
|
tTemp = 0.0_dp |
| 793 |
chuckv |
292 |
#else |
| 794 |
chuckv |
295 |
qRow = 0.0_dp |
| 795 |
|
|
qCol = 0.0_dp |
| 796 |
|
|
|
| 797 |
|
|
muRow = 0.0_dp |
| 798 |
|
|
muCol = 0.0_dp |
| 799 |
|
|
|
| 800 |
|
|
u_lRow = 0.0_dp |
| 801 |
|
|
u_lCol = 0.0_dp |
| 802 |
|
|
|
| 803 |
|
|
ARow = 0.0_dp |
| 804 |
|
|
ACol = 0.0_dp |
| 805 |
|
|
|
| 806 |
|
|
fRow = 0.0_dp |
| 807 |
|
|
fCol = 0.0_dp |
| 808 |
|
|
|
| 809 |
|
|
|
| 810 |
|
|
tRow = 0.0_dp |
| 811 |
|
|
tCol = 0.0_dp |
| 812 |
|
|
|
| 813 |
|
|
|
| 814 |
chuckv |
292 |
|
| 815 |
chuckv |
295 |
eRow = 0.0_dp |
| 816 |
|
|
eCol = 0.0_dp |
| 817 |
|
|
eTemp = 0.0_dp |
| 818 |
|
|
#endif |
| 819 |
chuckv |
292 |
|
| 820 |
chuckv |
295 |
end subroutine zero_module_variables |
| 821 |
chuckv |
292 |
|
| 822 |
chuckv |
295 |
#ifdef IS_MPI |
| 823 |
|
|
!! Function to properly build neighbor lists in MPI using newtons 3rd law. |
| 824 |
|
|
!! We don't want 2 processors doing the same i j pair twice. |
| 825 |
|
|
!! Also checks to see if i and j are the same particle. |
| 826 |
|
|
function mpi_cycle_jLoop(i,j) result(do_cycle) |
| 827 |
|
|
!--------------- Arguments-------------------------- |
| 828 |
|
|
! Index i |
| 829 |
|
|
integer,intent(in) :: i |
| 830 |
|
|
! Index j |
| 831 |
|
|
integer,intent(in) :: j |
| 832 |
|
|
! Result do_cycle |
| 833 |
|
|
logical :: do_cycle |
| 834 |
|
|
!--------------- Local variables-------------------- |
| 835 |
|
|
integer :: tag_i |
| 836 |
|
|
integer :: tag_j |
| 837 |
|
|
!--------------- END DECLARATIONS------------------ |
| 838 |
|
|
tag_i = tagRow(i) |
| 839 |
|
|
tag_j = tagColumn(j) |
| 840 |
chuckv |
292 |
|
| 841 |
chuckv |
295 |
do_cycle = .false. |
| 842 |
chuckv |
292 |
|
| 843 |
chuckv |
295 |
if (tag_i == tag_j) then |
| 844 |
|
|
do_cycle = .true. |
| 845 |
|
|
return |
| 846 |
|
|
end if |
| 847 |
|
|
|
| 848 |
|
|
if (tag_i < tag_j) then |
| 849 |
|
|
if (mod(tag_i + tag_j,2) == 0) do_cycle = .true. |
| 850 |
|
|
return |
| 851 |
|
|
else |
| 852 |
|
|
if (mod(tag_i + tag_j,2) == 1) do_cycle = .true. |
| 853 |
|
|
endif |
| 854 |
|
|
end function mpi_cycle_jLoop |
| 855 |
|
|
#endif |
| 856 |
|
|
|
| 857 |
chuckv |
292 |
end module do_Forces |
