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!! do_Forces.F90 |
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!! module do_Forces |
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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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!! @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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!! @version $Id: do_Forces.F90,v 1.8 2003-03-10 19:26:45 chuckv Exp $, $Date: 2003-03-10 19:26:45 $, $Name: not supported by cvs2svn $, $Revision: 1.8 $ |
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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 forceGlobals |
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use atype_typedefs |
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use neighborLists |
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|
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use lj_FF |
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use sticky_FF |
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implicit none |
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PRIVATE |
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|
30 |
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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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> |
public :: do_force_loop |
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|
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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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|
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|
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|
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|
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logical, save :: firstTime = .True. |
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|
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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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|
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|
48 |
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!! Logical has lj force field module been initialized? |
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logical, save :: isFFinit = .false. |
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|
51 |
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!! Use periodic boundry conditions |
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logical :: wrap = .false. |
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|
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!! 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 |
57 |
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real(kind = dp), dimension(3,getNcol(plan_col)) :: qCol = 0.0_dp |
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|
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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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|
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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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|
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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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|
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|
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|
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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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|
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|
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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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|
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|
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|
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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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|
82 |
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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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|
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logical :: do_preForce = .false. |
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logical :: do_postForce = .false. |
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|
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|
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|
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!! Public methods and data |
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public :: new_atype |
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public :: do_forceLoop |
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public :: init_FF |
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|
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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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|
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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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|
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|
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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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|
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|
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|
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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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|
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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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|
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|
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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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|
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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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|
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call add_atype(the_new_atype,ListHead,ListTail,err_stat) |
160 |
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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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|
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n_atypes = n_atypes + 1 |
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|
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|
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end subroutine new_atype |
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|
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|
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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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|
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integer :: alloc_stat |
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|
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integer :: thisStat |
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integer :: i |
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|
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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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|
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|
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|
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|
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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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|
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|
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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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|
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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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|
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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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|
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!! Gather idents into row and column idents |
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|
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call gather(ident,identRow,plan_row) |
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call gather(ident,identCol,plan_col) |
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|
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|
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!! Create row and col pointer lists |
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|
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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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|
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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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|
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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 |
258 |
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|
259 |
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#endif |
260 |
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|
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call initForce_Modules(thisStat) |
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if (thisStat /= 0) then |
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status = -1 |
264 |
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return |
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endif |
266 |
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|
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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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|
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isFFinit = .true. |
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|
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|
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end subroutine init_FF |
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|
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|
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|
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|
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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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|
286 |
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thisStat = 0 |
287 |
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call init_lj_FF(ListHead,my_status) |
288 |
< |
if (my_status /= 0) then |
289 |
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thisStat = -1 |
290 |
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return |
291 |
< |
end if |
292 |
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|
293 |
< |
end subroutine initForce_Modules |
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|
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|
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|
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|
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!! FORCE routine Calculates Lennard Jones forces. |
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!! Does force loop over i,j pairs. Calls do_pair to calculates 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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> |
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 ) :: rx_ij, ry_ij, rz_ij, rijsq |
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real( kind = DP ) :: rlistsq, rcutsq,rlist,rcut |
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|
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real( kind = DP ) :: dielectric = 0.0_dp |
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> |
|
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|
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! a rig that need to be fixed. |
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#ifdef IS_MPI |
129 |
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if (isPBC()) wrap = .true. |
130 |
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|
131 |
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|
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#ifndef IS_MPI |
397 |
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nrow = natoms - 1 |
398 |
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ncol = natoms |
399 |
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#else |
400 |
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nrow = getNrow(plan_row) |
401 |
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ncol = getNcol(plan_col) |
402 |
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nlocal = natoms |
403 |
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j_start = 1 |
404 |
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#endif |
132 |
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|
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!! See if we need to update neighbor lists |
158 |
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#endif |
159 |
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|
160 |
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|
434 |
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if (update_nlist) then |
435 |
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|
436 |
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! save current configuration, contruct neighbor list, |
437 |
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! and calculate forces |
438 |
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call save_neighborList(q) |
439 |
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|
440 |
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neighborListSize = getNeighborListSize() |
441 |
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nlist = 0 |
442 |
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|
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|
444 |
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|
445 |
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do i = 1, nrow |
446 |
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point(i) = nlist + 1 |
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#ifdef IS_MPI |
162 |
< |
Atype_i => identPtrListRow(i)%this |
163 |
< |
tag_i = tagRow(i) |
164 |
< |
#else |
165 |
< |
Atype_i => identPtrList(i)%this |
166 |
< |
j_start = i + 1 |
167 |
< |
#endif |
162 |
> |
|
163 |
> |
if (update_nlist) then |
164 |
> |
|
165 |
> |
! save current configuration, contruct neighbor list, |
166 |
> |
! and calculate forces |
167 |
> |
call save_neighborList(q) |
168 |
> |
|
169 |
> |
neighborListSize = getNeighborListSize() |
170 |
> |
nlist = 0 |
171 |
> |
|
172 |
> |
nrow = getNrow(plan_row) |
173 |
> |
ncol = getNcol(plan_col) |
174 |
> |
nlocal = getNlocal() |
175 |
> |
|
176 |
> |
do i = 1, nrow |
177 |
> |
point(i) = nlist + 1 |
178 |
> |
Atype_i => identPtrListRow(i)%this |
179 |
> |
|
180 |
> |
inner: do j = 1, ncol |
181 |
> |
Atype_j => identPtrListColumn(j)%this |
182 |
> |
|
183 |
> |
call get_interatomic_vector(i,j,qRow(:,i),qCol(:,j),& |
184 |
> |
rxij,ryij,rzij,rijsq,r) |
185 |
> |
|
186 |
> |
! skip the loop if the atoms are identical |
187 |
> |
if (mpi_cycle_jLoop(i,j)) cycle inner: |
188 |
> |
|
189 |
> |
if (rijsq < rlistsq) then |
190 |
> |
|
191 |
> |
nlist = nlist + 1 |
192 |
> |
|
193 |
> |
if (nlist > neighborListSize) then |
194 |
> |
call expandList(listerror) |
195 |
> |
if (listerror /= 0) then |
196 |
> |
FFerror = -1 |
197 |
> |
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
198 |
> |
return |
199 |
> |
end if |
200 |
> |
endif |
201 |
> |
|
202 |
> |
list(nlist) = j |
203 |
> |
|
204 |
> |
|
205 |
> |
if (rijsq < rcutsq) then |
206 |
> |
call do_pair(Atype_i,Atype_j,i,j,r,rxij,ryij,rzij) |
207 |
> |
endif |
208 |
> |
endif |
209 |
> |
enddo inner |
210 |
> |
enddo |
211 |
|
|
212 |
< |
inner: do j = j_start, ncol |
456 |
< |
! Assign identity pointers and tags |
457 |
< |
#ifdef IS_MPI |
458 |
< |
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 |
< |
|
466 |
< |
#else |
467 |
< |
Atype_j => identPtrList(j)%this |
468 |
< |
call get_interatomic_vector(i,j,q(:,i),q(:,j),& |
469 |
< |
rxij,ryij,rzij,rijsq,r) |
212 |
> |
point(nrow + 1) = nlist + 1 |
213 |
|
|
214 |
< |
#endif |
472 |
< |
|
473 |
< |
if (rijsq < rlistsq) then |
214 |
> |
else !! (update) |
215 |
|
|
216 |
< |
nlist = nlist + 1 |
216 |
> |
! use the list to find the neighbors |
217 |
> |
do i = 1, nrow |
218 |
> |
JBEG = POINT(i) |
219 |
> |
JEND = POINT(i+1) - 1 |
220 |
> |
! check thiat molecule i has neighbors |
221 |
> |
if (jbeg .le. jend) then |
222 |
|
|
223 |
< |
if (nlist > neighborListSize) then |
224 |
< |
call expandList(listerror) |
225 |
< |
if (listerror /= 0) then |
226 |
< |
FFerror = -1 |
227 |
< |
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
228 |
< |
return |
229 |
< |
end if |
230 |
< |
endif |
223 |
> |
Atype_i => identPtrListRow(i)%this |
224 |
> |
do jnab = jbeg, jend |
225 |
> |
j = list(jnab) |
226 |
> |
Atype_j = identPtrListColumn(j)%this |
227 |
> |
call get_interatomic_vector(i,j,qRow(:,i),qCol(:,j),& |
228 |
> |
rxij,ryij,rzij,rijsq,r) |
229 |
> |
|
230 |
> |
call do_pair(Atype_i,Atype_j,i,j,r,rxij,ryij,rzij) |
231 |
> |
enddo |
232 |
> |
endif |
233 |
> |
enddo |
234 |
> |
endif |
235 |
|
|
236 |
< |
list(nlist) = j |
236 |
> |
#else |
237 |
> |
|
238 |
> |
if (update_nlist) then |
239 |
> |
|
240 |
> |
! save current configuration, contruct neighbor list, |
241 |
> |
! and calculate forces |
242 |
> |
call save_neighborList(q) |
243 |
> |
|
244 |
> |
neighborListSize = getNeighborListSize() |
245 |
> |
nlist = 0 |
246 |
> |
|
247 |
> |
|
248 |
> |
do i = 1, natoms-1 |
249 |
> |
point(i) = nlist + 1 |
250 |
> |
Atype_i => identPtrList(i)%this |
251 |
|
|
252 |
+ |
inner: do j = i+1, natoms |
253 |
+ |
Atype_j => identPtrList(j)%this |
254 |
+ |
call get_interatomic_vector(i,j,q(:,i),q(:,j),& |
255 |
+ |
rxij,ryij,rzij,rijsq,r) |
256 |
+ |
|
257 |
+ |
if (rijsq < rlistsq) then |
258 |
+ |
|
259 |
+ |
nlist = nlist + 1 |
260 |
+ |
|
261 |
+ |
if (nlist > neighborListSize) then |
262 |
+ |
call expandList(listerror) |
263 |
+ |
if (listerror /= 0) then |
264 |
+ |
FFerror = -1 |
265 |
+ |
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
266 |
+ |
return |
267 |
+ |
end if |
268 |
+ |
endif |
269 |
+ |
|
270 |
+ |
list(nlist) = j |
271 |
+ |
|
272 |
|
|
273 |
< |
if (rijsq < rcutsq) then |
274 |
< |
call do_pair(Atype_i,Atype_j,i,j,r,rxij,ryij,rzij) |
275 |
< |
endif |
273 |
> |
if (rijsq < rcutsq) then |
274 |
> |
call do_pair(Atype_i,Atype_j,i,j,r,rxij,ryij,rzij) |
275 |
> |
endif |
276 |
> |
endif |
277 |
|
enddo inner |
278 |
< |
enddo |
278 |
> |
enddo |
279 |
> |
|
280 |
> |
point(natoms) = nlist + 1 |
281 |
> |
|
282 |
> |
else !! (update) |
283 |
> |
|
284 |
> |
! use the list to find the neighbors |
285 |
> |
do i = 1, nrow |
286 |
> |
JBEG = POINT(i) |
287 |
> |
JEND = POINT(i+1) - 1 |
288 |
> |
! check thiat molecule i has neighbors |
289 |
> |
if (jbeg .le. jend) then |
290 |
> |
|
291 |
> |
Atype_i => identPtrList(i)%this |
292 |
> |
do jnab = jbeg, jend |
293 |
> |
j = list(jnab) |
294 |
> |
Atype_j = identPtrList(j)%this |
295 |
> |
call get_interatomic_vector(i,j,q(:,i),q(:,j),& |
296 |
> |
rxij,ryij,rzij,rijsq,r) |
297 |
> |
call do_pair(Atype_i,Atype_j,i,j,r,rxij,ryij,rzij) |
298 |
> |
enddo |
299 |
> |
endif |
300 |
> |
enddo |
301 |
> |
endif |
302 |
|
|
303 |
+ |
#endif |
304 |
+ |
|
305 |
+ |
|
306 |
|
#ifdef IS_MPI |
307 |
< |
point(nrow + 1) = nlist + 1 |
308 |
< |
#else |
309 |
< |
point(natoms) = nlist + 1 |
307 |
> |
!! distribute all reaction field stuff (or anything for post-pair): |
308 |
> |
call scatter(rflRow,rflTemp1,plan_row3d) |
309 |
> |
call scatter(rflCol,rflTemp2,plan_col3d) |
310 |
> |
do i = 1,nlocal |
311 |
> |
rflTemp(1:3,i) = rflTemp1(1:3,i) + rflTemp2(1:3,i) |
312 |
> |
end do |
313 |
|
#endif |
314 |
|
|
315 |
< |
else !! (update) |
315 |
> |
! This is the post-pair loop: |
316 |
> |
#ifdef IS_MPI |
317 |
|
|
318 |
< |
! use the list to find the neighbors |
319 |
< |
do i = 1, nrow |
320 |
< |
JBEG = POINT(i) |
321 |
< |
JEND = POINT(i+1) - 1 |
322 |
< |
! check thiat molecule i has neighbors |
323 |
< |
if (jbeg .le. jend) then |
318 |
> |
if (system_has_postpair_atoms) then |
319 |
> |
do i = 1, nlocal |
320 |
> |
Atype_i => identPtrListRow(i)%this |
321 |
> |
call do_postpair(i, Atype_i) |
322 |
> |
enddo |
323 |
> |
endif |
324 |
|
|
510 |
– |
#ifdef IS_MPI |
511 |
– |
ljAtype_i => identPtrListRow(i)%this |
325 |
|
#else |
326 |
< |
ljAtype_i => identPtrList(i)%this |
326 |
> |
|
327 |
> |
if (system_has_postpair_atoms) then |
328 |
> |
do i = 1, natoms |
329 |
> |
Atype_i => identPtr(i)%this |
330 |
> |
call do_postpair(i, Atype_i) |
331 |
> |
enddo |
332 |
> |
endif |
333 |
> |
|
334 |
|
#endif |
515 |
– |
do jnab = jbeg, jend |
516 |
– |
j = list(jnab) |
517 |
– |
#ifdef IS_MPI |
518 |
– |
ljAtype_j = identPtrListColumn(j)%this |
519 |
– |
call get_interatomic_vector(i,j,qRow(:,i),qCol(:,j),& |
520 |
– |
rxij,ryij,rzij,rijsq,r) |
521 |
– |
|
522 |
– |
#else |
523 |
– |
ljAtype_j = identPtrList(j)%this |
524 |
– |
call get_interatomic_vector(i,j,q(:,i),q(:,j),& |
525 |
– |
rxij,ryij,rzij,rijsq,r) |
526 |
– |
#endif |
527 |
– |
call do_pair(i,j,r,rxij,ryij,rzij) |
528 |
– |
enddo |
529 |
– |
endif |
530 |
– |
enddo |
531 |
– |
endif |
532 |
– |
|
335 |
|
|
336 |
|
|
337 |
+ |
|
338 |
+ |
|
339 |
|
#ifdef IS_MPI |
340 |
|
!!distribute forces |
341 |
|
|
342 |
< |
call scatter(fRow,f,plan_row3d) |
343 |
< |
call scatter(fCol,fTemp,plan_col3d) |
342 |
> |
call scatter(fRow,fTemp1,plan_row3d) |
343 |
> |
call scatter(fCol,fTemp2,plan_col3d) |
344 |
|
|
345 |
+ |
|
346 |
|
do i = 1,nlocal |
347 |
< |
f(1:3,i) = f(1:3,i) + fTemp(1:3,i) |
347 |
> |
fTemp(1:3,i) = fTemp1(1:3,i) + fTemp2(1:3,i) |
348 |
|
end do |
349 |
|
|
350 |
|
if (do_torque) then |
351 |
< |
call scatter(tRow,t,plan_row3d) |
352 |
< |
call scatter(tCol,tTemp,plan_col3d) |
351 |
> |
call scatter(tRow,tTemp1,plan_row3d) |
352 |
> |
call scatter(tCol,tTemp2,plan_col3d) |
353 |
|
|
354 |
|
do i = 1,nlocal |
355 |
< |
t(1:3,i) = t(1:3,i) + tTemp(1:3,i) |
355 |
> |
tTemp(1:3,i) = tTemp1(1:3,i) + tTemp2(1:3,i) |
356 |
|
end do |
357 |
|
endif |
358 |
|
|
376 |
|
endif |
377 |
|
#else |
378 |
|
! Copy local array into return array for c |
379 |
< |
f = fTemp |
380 |
< |
t = tTemp |
379 |
> |
f = f+fTemp |
380 |
> |
t = t+tTemp |
381 |
|
#endif |
382 |
|
|
383 |
|
potE = pe |
459 |
|
real( kind = dp ) :: fx = 0.0_dp |
460 |
|
real( kind = dp ) :: fy = 0.0_dp |
461 |
|
real( kind = dp ) :: fz = 0.0_dp |
462 |
< |
|
462 |
> |
|
463 |
|
real( kind = dp ) :: drdx = 0.0_dp |
464 |
|
real( kind = dp ) :: drdy = 0.0_dp |
465 |
|
real( kind = dp ) :: drdz = 0.0_dp |
466 |
|
|
467 |
|
|
468 |
+ |
#ifdef IS_MPI |
469 |
|
|
470 |
+ |
if (Atype_i%is_LJ .and. Atype_j%is_LJ) then |
471 |
+ |
call getLJForce(r,pot,dudr,ljAtype_i,ljAtype_j,fx,fy,fz) |
472 |
+ |
endif |
473 |
|
|
474 |
+ |
if (Atype_i%is_dp .and. Atype_j%is_dp) then |
475 |
|
|
476 |
+ |
call dipole_dipole(i, j, atype_i, atype_j, rx_ij, ry_ij, rz_ij, r_ij, & |
477 |
+ |
ulRow(:,i), ulCol(:,j), rt, rrf, pot) |
478 |
|
|
479 |
< |
call getLJForce(r,pot,dudr,ljAtype_i,ljAtype_j) |
479 |
> |
if (do_reaction_field) then |
480 |
> |
call accumulate_rf(i, j, r_ij, rflRow(:,i), rflCol(:j), & |
481 |
> |
ulRow(:i), ulCol(:,j), rt, rrf) |
482 |
> |
endif |
483 |
> |
|
484 |
> |
endif |
485 |
> |
|
486 |
> |
if (Atype_i%is_sticky .and. Atype_j%is_sticky) then |
487 |
> |
call getstickyforce(r, pot, dudr, Atype_i, Atype_j) |
488 |
> |
endif |
489 |
> |
|
490 |
> |
#else |
491 |
> |
|
492 |
> |
if (Atype_i%is_LJ .and. Atype_j%is_LJ) then |
493 |
> |
call getLJForce(r,pot,dudr,ljAtype_i,ljAtype_j,fx,fy,fz) |
494 |
> |
endif |
495 |
> |
|
496 |
> |
if (Atype_i%is_dp .and. Atype_j%is_dp) then |
497 |
> |
call dipole_dipole(i, j, atype_i, atype_j, rx_ij, ry_ij, rz_ij, r_ij, & |
498 |
> |
ul(:,i), ul(:,j), rt, rrf, pot) |
499 |
> |
|
500 |
> |
if (do_reaction_field) then |
501 |
> |
call accumulate_rf(i, j, r_ij, rfl(:,i), rfl(:j), & |
502 |
> |
ul(:,i), ul(:,j), rt, rrf) |
503 |
> |
endif |
504 |
> |
|
505 |
> |
endif |
506 |
> |
|
507 |
> |
if (Atype_i%is_sticky .and. Atype_j%is_sticky) then |
508 |
> |
call getstickyforce(r,pot,dudr, Atype_i, Atype_j) |
509 |
> |
endif |
510 |
> |
|
511 |
> |
#endif |
512 |
> |
|
513 |
|
|
514 |
|
#ifdef IS_MPI |
515 |
|
eRow(i) = eRow(i) + pot*0.5 |
525 |
|
fx = dudr * drdx |
526 |
|
fy = dudr * drdy |
527 |
|
fz = dudr * drdz |
683 |
– |
|
684 |
– |
|
685 |
– |
|
686 |
– |
|
687 |
– |
|
688 |
– |
|
528 |
|
|
529 |
|
#ifdef IS_MPI |
530 |
|
fCol(1,j) = fCol(1,j) - fx |
658 |
|
|
659 |
|
end subroutine zero_module_variables |
660 |
|
|
661 |
< |
#ifdef IS_MPI |
661 |
> |
|
662 |
|
!! Function to properly build neighbor lists in MPI using newtons 3rd law. |
663 |
|
!! We don't want 2 processors doing the same i j pair twice. |
664 |
|
!! Also checks to see if i and j are the same particle. |
665 |
< |
function mpi_cycle_jLoop(i,j) result(do_cycle) |
665 |
> |
function checkExcludes(atom1,atom2) result(do_cycle) |
666 |
|
!--------------- Arguments-------------------------- |
667 |
|
! Index i |
668 |
< |
integer,intent(in) :: i |
668 |
> |
integer,intent(in) :: atom1 |
669 |
|
! Index j |
670 |
< |
integer,intent(in) :: j |
670 |
> |
integer,intent(in), optional :: atom2 |
671 |
|
! Result do_cycle |
672 |
|
logical :: do_cycle |
673 |
|
!--------------- Local variables-------------------- |
674 |
|
integer :: tag_i |
675 |
|
integer :: tag_j |
676 |
< |
!--------------- END DECLARATIONS------------------ |
677 |
< |
tag_i = tagRow(i) |
676 |
> |
integer :: i |
677 |
> |
!--------------- END DECLARATIONS------------------ |
678 |
> |
do_cycle = .false. |
679 |
> |
|
680 |
> |
#ifdef IS_MPI |
681 |
> |
tag_i = tagRow(atom1) |
682 |
> |
#else |
683 |
> |
tag_i = tag(atom1) |
684 |
> |
#endif |
685 |
> |
|
686 |
> |
!! Check global excludes first |
687 |
> |
if (.not. present(atom2)) then |
688 |
> |
do i = 1,nGlobalExcludes |
689 |
> |
if (excludeGlobal(i) == tag_i) then |
690 |
> |
do_cycle = .true. |
691 |
> |
return |
692 |
> |
end if |
693 |
> |
end do |
694 |
> |
return !! return after checking globals |
695 |
> |
end if |
696 |
> |
|
697 |
> |
!! we return if j not present here. |
698 |
|
tag_j = tagColumn(j) |
699 |
|
|
700 |
< |
do_cycle = .false. |
700 |
> |
|
701 |
|
|
702 |
|
if (tag_i == tag_j) then |
703 |
|
do_cycle = .true. |
710 |
|
else |
711 |
|
if (mod(tag_i + tag_j,2) == 1) do_cycle = .true. |
712 |
|
endif |
854 |
– |
end function mpi_cycle_jLoop |
855 |
– |
#endif |
713 |
|
|
714 |
+ |
|
715 |
+ |
|
716 |
+ |
do i = 1, nLocalExcludes |
717 |
+ |
if (tag_i = excludes(1,i) .and. excludes(2,i) < 0) then |
718 |
+ |
do_cycle = .true. |
719 |
+ |
return |
720 |
+ |
end if |
721 |
+ |
end do |
722 |
+ |
|
723 |
+ |
|
724 |
+ |
end function checkExcludes |
725 |
+ |
|
726 |
+ |
|
727 |
|
end module do_Forces |