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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 1.5 2003-03-07 18:26:30 chuckv Exp $, $Date: 2003-03-07 18:26:30 $, $Name: not supported by cvs2svn $, $Revision: 1.5 $ |
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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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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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27 |
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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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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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|
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!! Logical has lj force field module been initialized? |
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logical, save :: isFFinit = .false. |
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|
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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 |
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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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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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|
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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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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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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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! 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) |
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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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|
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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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|
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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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|
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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 |
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|
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#endif |
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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 |
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return |
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endif |
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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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isFFinit = .true. |
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end subroutine init_FF |
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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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|
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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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|
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end subroutine initForce_Modules |
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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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!-------------------------------------------------------------> |
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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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if (isPBC()) wrap = .true. |
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#ifndef IS_MPI |
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nrow = natoms - 1 |
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ncol = natoms |
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#else |
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nrow = getNrow(plan_row) |
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ncol = getNcol(plan_col) |
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nlocal = natoms |
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j_start = 1 |
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#endif |
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!! See if we need to update neighbor lists |
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#endif |
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|
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if (update_nlist) then |
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#ifdef IS_MPI |
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|
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if (update_nlist) then |
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|
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! save current configuration, contruct neighbor list, |
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! and calculate forces |
164 |
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call save_neighborList(q) |
165 |
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|
166 |
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neighborListSize = getNeighborListSize() |
167 |
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nlist = 0 |
168 |
> |
|
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nrow = getNrow(plan_row) |
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ncol = getNcol(plan_col) |
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nlocal = getNlocal() |
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|
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do i = 1, nrow |
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point(i) = nlist + 1 |
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Atype_i => identPtrListRow(i)%this |
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|
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inner: do j = 1, ncol |
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Atype_j => identPtrListColumn(j)%this |
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|
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call get_interatomic_vector(i,j,qRow(:,i),qCol(:,j),& |
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rxij,ryij,rzij,rijsq,r) |
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|
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! skip the loop if the atoms are identical |
184 |
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if (mpi_cycle_jLoop(i,j)) cycle inner: |
185 |
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|
186 |
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if (rijsq < rlistsq) then |
187 |
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|
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nlist = nlist + 1 |
189 |
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|
190 |
> |
if (nlist > neighborListSize) then |
191 |
> |
call expandList(listerror) |
192 |
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if (listerror /= 0) then |
193 |
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FFerror = -1 |
194 |
> |
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
195 |
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return |
196 |
> |
end if |
197 |
> |
endif |
198 |
> |
|
199 |
> |
list(nlist) = j |
200 |
> |
|
201 |
> |
|
202 |
> |
if (rijsq < rcutsq) then |
203 |
> |
call do_pair(Atype_i,Atype_j,i,j,r,rxij,ryij,rzij) |
204 |
> |
endif |
205 |
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endif |
206 |
> |
enddo inner |
207 |
> |
enddo |
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|
209 |
< |
! save current configuration, contruct neighbor list, |
210 |
< |
! and calculate forces |
211 |
< |
call save_neighborList(q) |
439 |
< |
|
440 |
< |
neighborListSize = getNeighborListSize() |
441 |
< |
nlist = 0 |
442 |
< |
|
443 |
< |
|
209 |
> |
point(nrow + 1) = nlist + 1 |
210 |
> |
|
211 |
> |
else !! (update) |
212 |
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|
213 |
< |
do i = 1, nrow |
214 |
< |
point(i) = nlist + 1 |
215 |
< |
#ifdef IS_MPI |
216 |
< |
Atype_i => identPtrListRow(i)%this |
217 |
< |
tag_i = tagRow(i) |
218 |
< |
#else |
451 |
< |
Atype_i => identPtrList(i)%this |
452 |
< |
j_start = i + 1 |
453 |
< |
#endif |
213 |
> |
! use the list to find the neighbors |
214 |
> |
do i = 1, nrow |
215 |
> |
JBEG = POINT(i) |
216 |
> |
JEND = POINT(i+1) - 1 |
217 |
> |
! check thiat molecule i has neighbors |
218 |
> |
if (jbeg .le. jend) then |
219 |
|
|
220 |
< |
inner: do j = j_start, ncol |
221 |
< |
! Assign identity pointers and tags |
222 |
< |
#ifdef IS_MPI |
223 |
< |
Atype_j => identPtrListColumn(j)%this |
224 |
< |
|
225 |
< |
call get_interatomic_vector(i,j,qRow(:,i),qCol(:,j),& |
226 |
< |
rxij,ryij,rzij,rijsq,r) |
227 |
< |
!! For mpi, use newtons 3rd law when building neigbor list |
228 |
< |
!! Also check to see the particle i != j. |
229 |
< |
if (mpi_cycle_jLoop(i,j)) cycle inner: |
220 |
> |
Atype_i => identPtrListRow(i)%this |
221 |
> |
do jnab = jbeg, jend |
222 |
> |
j = list(jnab) |
223 |
> |
Atype_j = identPtrListColumn(j)%this |
224 |
> |
call get_interatomic_vector(i,j,qRow(:,i),qCol(:,j),& |
225 |
> |
rxij,ryij,rzij,rijsq,r) |
226 |
> |
|
227 |
> |
call do_pair(Atype_i,Atype_j,i,j,r,rxij,ryij,rzij) |
228 |
> |
enddo |
229 |
> |
endif |
230 |
> |
enddo |
231 |
> |
endif |
232 |
|
|
233 |
< |
#else |
234 |
< |
Atype_j => identPtrList(j)%this |
235 |
< |
call get_interatomic_vector(i,j,q(:,i),q(:,j),& |
469 |
< |
rxij,ryij,rzij,rijsq,r) |
233 |
> |
#else |
234 |
> |
|
235 |
> |
if (update_nlist) then |
236 |
|
|
237 |
< |
#endif |
237 |
> |
! save current configuration, contruct neighbor list, |
238 |
> |
! and calculate forces |
239 |
> |
call save_neighborList(q) |
240 |
> |
|
241 |
> |
neighborListSize = getNeighborListSize() |
242 |
> |
nlist = 0 |
243 |
> |
|
244 |
> |
|
245 |
> |
do i = 1, natoms-1 |
246 |
> |
point(i) = nlist + 1 |
247 |
> |
Atype_i => identPtrList(i)%this |
248 |
> |
|
249 |
> |
inner: do j = i+1, natoms |
250 |
> |
Atype_j => identPtrList(j)%this |
251 |
> |
call get_interatomic_vector(i,j,q(:,i),q(:,j),& |
252 |
> |
rxij,ryij,rzij,rijsq,r) |
253 |
|
|
254 |
< |
if (rijsq < rlistsq) then |
254 |
> |
if (rijsq < rlistsq) then |
255 |
|
|
256 |
< |
nlist = nlist + 1 |
256 |
> |
nlist = nlist + 1 |
257 |
> |
|
258 |
> |
if (nlist > neighborListSize) then |
259 |
> |
call expandList(listerror) |
260 |
> |
if (listerror /= 0) then |
261 |
> |
FFerror = -1 |
262 |
> |
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
263 |
> |
return |
264 |
> |
end if |
265 |
> |
endif |
266 |
> |
|
267 |
> |
list(nlist) = j |
268 |
|
|
477 |
– |
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 |
– |
|
486 |
– |
list(nlist) = j |
487 |
– |
|
269 |
|
|
270 |
< |
if (rijsq < rcutsq) then |
271 |
< |
call do_pair(Atype_i,Atype_j,i,j,r,rxij,ryij,rzij) |
272 |
< |
endif |
270 |
> |
if (rijsq < rcutsq) then |
271 |
> |
call do_pair(Atype_i,Atype_j,i,j,r,rxij,ryij,rzij) |
272 |
> |
endif |
273 |
> |
endif |
274 |
|
enddo inner |
275 |
< |
enddo |
275 |
> |
enddo |
276 |
> |
|
277 |
> |
point(natoms) = nlist + 1 |
278 |
> |
|
279 |
> |
else !! (update) |
280 |
> |
|
281 |
> |
! use the list to find the neighbors |
282 |
> |
do i = 1, nrow |
283 |
> |
JBEG = POINT(i) |
284 |
> |
JEND = POINT(i+1) - 1 |
285 |
> |
! check thiat molecule i has neighbors |
286 |
> |
if (jbeg .le. jend) then |
287 |
> |
|
288 |
> |
Atype_i => identPtrList(i)%this |
289 |
> |
do jnab = jbeg, jend |
290 |
> |
j = list(jnab) |
291 |
> |
Atype_j = identPtrList(j)%this |
292 |
> |
call get_interatomic_vector(i,j,q(:,i),q(:,j),& |
293 |
> |
rxij,ryij,rzij,rijsq,r) |
294 |
> |
call do_pair(Atype_i,Atype_j,i,j,r,rxij,ryij,rzij) |
295 |
> |
enddo |
296 |
> |
endif |
297 |
> |
enddo |
298 |
> |
endif |
299 |
|
|
300 |
+ |
#endif |
301 |
+ |
|
302 |
+ |
|
303 |
|
#ifdef IS_MPI |
304 |
< |
point(nrow + 1) = nlist + 1 |
305 |
< |
#else |
306 |
< |
point(natoms) = nlist + 1 |
304 |
> |
!! distribute all reaction field stuff (or anything for post-pair): |
305 |
> |
call scatter(rflRow,rflTemp1,plan_row3d) |
306 |
> |
call scatter(rflCol,rflTemp2,plan_col3d) |
307 |
> |
do i = 1,nlocal |
308 |
> |
rflTemp(1:3,i) = rflTemp1(1:3,i) + rflTemp2(1:3,i) |
309 |
> |
end do |
310 |
|
#endif |
311 |
|
|
312 |
< |
else !! (update) |
312 |
> |
! This is the post-pair loop: |
313 |
> |
#ifdef IS_MPI |
314 |
|
|
315 |
< |
! use the list to find the neighbors |
316 |
< |
do i = 1, nrow |
317 |
< |
JBEG = POINT(i) |
318 |
< |
JEND = POINT(i+1) - 1 |
319 |
< |
! check thiat molecule i has neighbors |
320 |
< |
if (jbeg .le. jend) then |
315 |
> |
if (system_has_postpair_atoms) then |
316 |
> |
do i = 1, nlocal |
317 |
> |
Atype_i => identPtrListRow(i)%this |
318 |
> |
call do_postpair(i, Atype_i) |
319 |
> |
enddo |
320 |
> |
endif |
321 |
|
|
510 |
– |
#ifdef IS_MPI |
511 |
– |
ljAtype_i => identPtrListRow(i)%this |
322 |
|
#else |
323 |
< |
ljAtype_i => identPtrList(i)%this |
323 |
> |
|
324 |
> |
if (system_has_postpair_atoms) then |
325 |
> |
do i = 1, natoms |
326 |
> |
Atype_i => identPtr(i)%this |
327 |
> |
call do_postpair(i, Atype_i) |
328 |
> |
enddo |
329 |
> |
endif |
330 |
> |
|
331 |
|
#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 |
– |
|
332 |
|
|
333 |
|
|
334 |
+ |
|
335 |
+ |
|
336 |
|
#ifdef IS_MPI |
337 |
|
!!distribute forces |
338 |
|
|
339 |
< |
call scatter(fRow,f,plan_row3d) |
340 |
< |
call scatter(fCol,fTemp,plan_col3d) |
339 |
> |
call scatter(fRow,fTemp1,plan_row3d) |
340 |
> |
call scatter(fCol,fTemp2,plan_col3d) |
341 |
|
|
342 |
+ |
|
343 |
|
do i = 1,nlocal |
344 |
< |
f(1:3,i) = f(1:3,i) + fTemp(1:3,i) |
344 |
> |
fTemp(1:3,i) = fTemp1(1:3,i) + fTemp2(1:3,i) |
345 |
|
end do |
346 |
|
|
347 |
|
if (do_torque) then |
348 |
< |
call scatter(tRow,t,plan_row3d) |
349 |
< |
call scatter(tCol,tTemp,plan_col3d) |
348 |
> |
call scatter(tRow,tTemp1,plan_row3d) |
349 |
> |
call scatter(tCol,tTemp2,plan_col3d) |
350 |
|
|
351 |
|
do i = 1,nlocal |
352 |
< |
t(1:3,i) = t(1:3,i) + tTemp(1:3,i) |
352 |
> |
tTemp(1:3,i) = tTemp1(1:3,i) + tTemp2(1:3,i) |
353 |
|
end do |
354 |
|
endif |
355 |
|
|
373 |
|
endif |
374 |
|
#else |
375 |
|
! Copy local array into return array for c |
376 |
< |
f = fTemp |
377 |
< |
t = tTemp |
376 |
> |
f = f+fTemp |
377 |
> |
t = t+tTemp |
378 |
|
#endif |
379 |
|
|
380 |
|
potE = pe |
456 |
|
real( kind = dp ) :: fx = 0.0_dp |
457 |
|
real( kind = dp ) :: fy = 0.0_dp |
458 |
|
real( kind = dp ) :: fz = 0.0_dp |
459 |
< |
|
459 |
> |
|
460 |
|
real( kind = dp ) :: drdx = 0.0_dp |
461 |
|
real( kind = dp ) :: drdy = 0.0_dp |
462 |
|
real( kind = dp ) :: drdz = 0.0_dp |
463 |
|
|
464 |
+ |
|
465 |
+ |
if (Atype_i%is_LJ .and. Atype_j%is_LJ) then |
466 |
+ |
call getLJForce(r,pot,dudr,ljAtype_i,ljAtype_j,fx,fy,fz) |
467 |
+ |
endif |
468 |
+ |
|
469 |
+ |
if (Atype_i%is_dp .and. Atype_j%is_dp) then |
470 |
+ |
|
471 |
+ |
#ifdef IS_MPI |
472 |
+ |
call dipole_dipole(i, j, atype_i, atype_j, rx_ij, ry_ij, rz_ij, r_ij, & |
473 |
+ |
ulRow(:,i), ulCol(:,j), rt, rrf, pot) |
474 |
+ |
#else |
475 |
+ |
call dipole_dipole(i, j, atype_i, atype_j, rx_ij, ry_ij, rz_ij, r_ij, & |
476 |
+ |
ul(:,i), ul(:,j), rt, rrf, pot) |
477 |
+ |
#endif |
478 |
|
|
479 |
+ |
if (do_reaction_field) then |
480 |
+ |
#ifdef IS_MPI |
481 |
+ |
call accumulate_rf(i, j, r_ij, rflRow(:,i), rflCol(:j), & |
482 |
+ |
ulRow(:i), ulCol(:,j), rt, rrf) |
483 |
+ |
#else |
484 |
+ |
call accumulate_rf(i, j, r_ij, rfl(:,i), rfl(:j), & |
485 |
+ |
ul(:,i), ul(:,j), rt, rrf) |
486 |
+ |
#endif |
487 |
+ |
endif |
488 |
|
|
489 |
|
|
490 |
+ |
endif |
491 |
|
|
492 |
+ |
if (Atype_i%is_sticky .and. Atype_j%is_sticky) then |
493 |
+ |
call getstickyforce(r,pot,dudr,ljAtype_i,ljAtype_j) |
494 |
+ |
endif |
495 |
|
|
667 |
– |
call getLJForce(r,pot,dudr,ljAtype_i,ljAtype_j) |
496 |
|
|
497 |
|
#ifdef IS_MPI |
498 |
|
eRow(i) = eRow(i) + pot*0.5 |