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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 1.10 2003-03-11 17:46:18 gezelter Exp $, $Date: 2003-03-11 17:46:18 $, $Name: not supported by cvs2svn $, $Revision: 1.10 $ |
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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 lj |
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use sticky_FF |
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use dp_FF |
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use dipole_dipole |
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use gb_FF |
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#ifdef IS_MPI |
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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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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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!! 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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|
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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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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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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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|
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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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!! 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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|
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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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! 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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! 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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|
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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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|
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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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!! 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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! a rig that need to be fixed. |
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#ifdef IS_MPI |
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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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! communicate MPI positions |
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#ifdef IS_MPI |
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< |
call gather(q,qRow,plan_row3d) |
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< |
call gather(q,qCol,plan_col3d) |
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> |
call gather(q,q_Row,plan_row3d) |
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> |
call gather(q,q_Col,plan_col3d) |
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|
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< |
call gather(mu,muRow,plan_row3d) |
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< |
call gather(mu,muCol,plan_col3d) |
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> |
call gather(u_l,u_l_Row,plan_row3d) |
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> |
call gather(u_l,u_l_Col,plan_col3d) |
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|
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< |
call gather(u_l,u_lRow,plan_row3d) |
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call gather(u_l,u_lCol,plan_col3d) |
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< |
|
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< |
call gather(A,ARow,plan_row_rotation) |
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< |
call gather(A,ACol,plan_col_rotation) |
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> |
call gather(A,A_Row,plan_row_rotation) |
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> |
call gather(A,A_Col,plan_col_rotation) |
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#endif |
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|
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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 |
| 438 |
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call save_neighborList(q) |
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|
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neighborListSize = getNeighborListSize() |
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nlist = 0 |
| 442 |
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|
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|
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|
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do i = 1, nrow |
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point(i) = nlist + 1 |
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#ifdef IS_MPI |
| 448 |
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Atype_i => identPtrListRow(i)%this |
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tag_i = tagRow(i) |
| 450 |
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#else |
| 451 |
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Atype_i => identPtrList(i)%this |
| 452 |
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j_start = i + 1 |
| 453 |
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#endif |
| 454 |
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|
| 455 |
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inner: do j = j_start, ncol |
| 456 |
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! Assign identity pointers and tags |
| 457 |
– |
#ifdef IS_MPI |
| 458 |
– |
Atype_j => identPtrListColumn(j)%this |
| 459 |
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|
| 460 |
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call get_interatomic_vector(i,j,qRow(:,i),qCol(:,j),& |
| 461 |
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rxij,ryij,rzij,rijsq,r) |
| 462 |
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!! For mpi, use newtons 3rd law when building neigbor list |
| 463 |
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!! Also check to see the particle i != j. |
| 464 |
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if (mpi_cycle_jLoop(i,j)) cycle inner: |
| 465 |
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|
| 466 |
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#else |
| 467 |
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Atype_j => identPtrList(j)%this |
| 468 |
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call get_interatomic_vector(i,j,q(:,i),q(:,j),& |
| 469 |
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rxij,ryij,rzij,rijsq,r) |
| 470 |
– |
|
| 471 |
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#endif |
| 472 |
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|
| 473 |
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if (rijsq < rlistsq) then |
| 474 |
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|
| 475 |
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nlist = nlist + 1 |
| 476 |
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|
| 477 |
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if (nlist > neighborListSize) then |
| 478 |
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call expandList(listerror) |
| 479 |
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if (listerror /= 0) then |
| 480 |
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FFerror = -1 |
| 481 |
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write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
| 482 |
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return |
| 483 |
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end if |
| 484 |
– |
endif |
| 485 |
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|
| 486 |
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list(nlist) = j |
| 487 |
– |
|
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|
|
| 160 |
< |
if (rijsq < rcutsq) then |
| 161 |
< |
call do_pair(Atype_i,Atype_j,i,j,r,rxij,ryij,rzij) |
| 162 |
< |
endif |
| 163 |
< |
enddo inner |
| 164 |
< |
enddo |
| 165 |
< |
|
| 166 |
< |
#ifdef IS_MPI |
| 167 |
< |
point(nrow + 1) = nlist + 1 |
| 160 |
> |
if (update_nlist) then |
| 161 |
> |
|
| 162 |
> |
! save current configuration, contruct neighbor list, |
| 163 |
> |
! and calculate forces |
| 164 |
> |
call save_neighborList(q) |
| 165 |
> |
|
| 166 |
> |
neighborListSize = getNeighborListSize() |
| 167 |
> |
nlist = 0 |
| 168 |
> |
|
| 169 |
> |
nrow = getNrow(plan_row) |
| 170 |
> |
ncol = getNcol(plan_col) |
| 171 |
> |
nlocal = getNlocal() |
| 172 |
> |
|
| 173 |
> |
do i = 1, nrow |
| 174 |
> |
point(i) = nlist + 1 |
| 175 |
> |
Atype_i => identPtrListRow(i)%this |
| 176 |
> |
|
| 177 |
> |
inner: do j = 1, ncol |
| 178 |
> |
Atype_j => identPtrListColumn(j)%this |
| 179 |
> |
|
| 180 |
> |
call get_interatomic_vector(i,j,q_Row(:,i),q_Col(:,j),& |
| 181 |
> |
rxij,ryij,rzij,rijsq,r) |
| 182 |
> |
|
| 183 |
> |
! skip the loop if the atoms are identical |
| 184 |
> |
if (mpi_cycle_jLoop(i,j)) cycle inner: |
| 185 |
> |
|
| 186 |
> |
if (rijsq < rlistsq) then |
| 187 |
> |
|
| 188 |
> |
nlist = nlist + 1 |
| 189 |
> |
|
| 190 |
> |
if (nlist > neighborListSize) then |
| 191 |
> |
call expandList(listerror) |
| 192 |
> |
if (listerror /= 0) then |
| 193 |
> |
FFerror = -1 |
| 194 |
> |
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
| 195 |
> |
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 |
> |
endif |
| 206 |
> |
enddo inner |
| 207 |
> |
enddo |
| 208 |
> |
|
| 209 |
> |
point(nrow + 1) = nlist + 1 |
| 210 |
> |
|
| 211 |
> |
else !! (update) |
| 212 |
> |
|
| 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 |
> |
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,q_Row(:,i),q_Col(:,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 |
< |
point(natoms) = nlist + 1 |
| 235 |
< |
#endif |
| 234 |
> |
|
| 235 |
> |
if (update_nlist) then |
| 236 |
> |
|
| 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 |
< |
else !! (update) |
| 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 |
| 255 |
|
|
| 256 |
< |
! use the list to find the neighbors |
| 257 |
< |
do i = 1, nrow |
| 258 |
< |
JBEG = POINT(i) |
| 259 |
< |
JEND = POINT(i+1) - 1 |
| 260 |
< |
! check thiat molecule i has neighbors |
| 261 |
< |
if (jbeg .le. jend) then |
| 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 |
|
|
| 269 |
+ |
|
| 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 |
| 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 |
< |
ljAtype_i => identPtrListRow(i)%this |
| 305 |
< |
#else |
| 306 |
< |
ljAtype_i => identPtrList(i)%this |
| 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 |
< |
do jnab = jbeg, jend |
| 312 |
< |
j = list(jnab) |
| 311 |
> |
|
| 312 |
> |
! This is the post-pair loop: |
| 313 |
|
#ifdef IS_MPI |
| 314 |
< |
ljAtype_j = identPtrListColumn(j)%this |
| 315 |
< |
call get_interatomic_vector(i,j,qRow(:,i),qCol(:,j),& |
| 316 |
< |
rxij,ryij,rzij,rijsq,r) |
| 317 |
< |
|
| 314 |
> |
|
| 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 |
> |
|
| 322 |
|
#else |
| 323 |
< |
ljAtype_j = identPtrList(j)%this |
| 324 |
< |
call get_interatomic_vector(i,j,q(:,i),q(:,j),& |
| 325 |
< |
rxij,ryij,rzij,rijsq,r) |
| 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 |
| 527 |
– |
call do_pair(i,j,r,rxij,ryij,rzij) |
| 528 |
– |
enddo |
| 529 |
– |
endif |
| 530 |
– |
enddo |
| 531 |
– |
endif |
| 532 |
– |
|
| 332 |
|
|
| 333 |
|
|
| 334 |
|
#ifdef IS_MPI |
| 335 |
|
!!distribute forces |
| 336 |
|
|
| 337 |
< |
call scatter(fRow,f,plan_row3d) |
| 338 |
< |
call scatter(fCol,fTemp,plan_col3d) |
| 540 |
< |
|
| 337 |
> |
call scatter(f_Row,f,plan_row3d) |
| 338 |
> |
call scatter(f_Col,f_temp,plan_col3d) |
| 339 |
|
do i = 1,nlocal |
| 340 |
< |
f(1:3,i) = f(1:3,i) + fTemp(1:3,i) |
| 340 |
> |
f(1:3,i) = f(1:3,i) + f_temp(1:3,i) |
| 341 |
|
end do |
| 342 |
|
|
| 343 |
< |
if (do_torque) then |
| 344 |
< |
call scatter(tRow,t,plan_row3d) |
| 345 |
< |
call scatter(tCol,tTemp,plan_col3d) |
| 343 |
> |
if (doTorque()) then |
| 344 |
> |
call scatter(t_Row,t,plan_row3d) |
| 345 |
> |
call scatter(t_Col,t_temp,plan_col3d) |
| 346 |
|
|
| 347 |
|
do i = 1,nlocal |
| 348 |
< |
t(1:3,i) = t(1:3,i) + tTemp(1:3,i) |
| 348 |
> |
t(1:3,i) = t(1:3,i) + t_temp(1:3,i) |
| 349 |
|
end do |
| 350 |
|
endif |
| 351 |
< |
|
| 351 |
> |
|
| 352 |
|
if (do_pot) then |
| 353 |
|
! scatter/gather pot_row into the members of my column |
| 354 |
< |
call scatter(eRow,eTemp,plan_row) |
| 354 |
> |
call scatter(pot_Row, pot_Temp, plan_row) |
| 355 |
|
|
| 356 |
|
! scatter/gather pot_local into all other procs |
| 357 |
|
! add resultant to get total pot |
| 358 |
|
do i = 1, nlocal |
| 359 |
< |
pe_local = pe_local + eTemp(i) |
| 359 |
> |
pot_local = pot_local + pot_Temp(i) |
| 360 |
|
enddo |
| 361 |
|
|
| 362 |
< |
eTemp = 0.0E0_DP |
| 363 |
< |
call scatter(eCol,eTemp,plan_col) |
| 362 |
> |
pot_Temp = 0.0_DP |
| 363 |
> |
|
| 364 |
> |
call scatter(pot_Col, pot_Temp, plan_col) |
| 365 |
|
do i = 1, nlocal |
| 366 |
< |
pe_local = pe_local + eTemp(i) |
| 366 |
> |
pot_local = pot_local + pot_Temp(i) |
| 367 |
|
enddo |
| 368 |
|
|
| 369 |
< |
pe = pe_local |
| 369 |
> |
pot = pot_local |
| 370 |
|
endif |
| 572 |
– |
#else |
| 573 |
– |
! Copy local array into return array for c |
| 574 |
– |
f = fTemp |
| 575 |
– |
t = tTemp |
| 576 |
– |
#endif |
| 371 |
|
|
| 372 |
< |
potE = pe |
| 372 |
> |
if (doStress()) then |
| 373 |
> |
mpi_allreduce(tau, tau_Temp,9,mpi_double_precision,mpi_sum, & |
| 374 |
> |
mpi_comm_world,mpi_err) |
| 375 |
> |
mpi_allreduce(virial, virial_Temp,1,mpi_double_precision,mpi_sum, & |
| 376 |
> |
mpi_comm_world,mpi_err) |
| 377 |
> |
endif |
| 378 |
|
|
| 379 |
+ |
#endif |
| 380 |
|
|
| 381 |
< |
if (do_stress) then |
| 382 |
< |
#ifdef IS_MPI |
| 383 |
< |
mpi_allreduce = (tau,tauTemp,9,mpi_double_precision,mpi_sum, & |
| 584 |
< |
mpi_comm_world,mpi_err) |
| 585 |
< |
#else |
| 586 |
< |
tau = tauTemp |
| 587 |
< |
#endif |
| 381 |
> |
if (doStress()) then |
| 382 |
> |
tau = tau_Temp |
| 383 |
> |
virial = virial_Temp |
| 384 |
|
endif |
| 385 |
|
|
| 386 |
|
end subroutine do_force_loop |
| 387 |
|
|
| 388 |
|
|
| 593 |
– |
|
| 594 |
– |
|
| 595 |
– |
|
| 596 |
– |
|
| 597 |
– |
|
| 598 |
– |
|
| 599 |
– |
|
| 600 |
– |
|
| 389 |
|
!! Calculate any pre-force loop components and update nlist if necessary. |
| 390 |
|
subroutine do_preForce(updateNlist) |
| 391 |
|
logical, intent(inout) :: updateNlist |
| 442 |
|
real( kind = dp ) :: fx = 0.0_dp |
| 443 |
|
real( kind = dp ) :: fy = 0.0_dp |
| 444 |
|
real( kind = dp ) :: fz = 0.0_dp |
| 445 |
< |
|
| 445 |
> |
|
| 446 |
|
real( kind = dp ) :: drdx = 0.0_dp |
| 447 |
|
real( kind = dp ) :: drdy = 0.0_dp |
| 448 |
|
real( kind = dp ) :: drdz = 0.0_dp |
| 449 |
|
|
| 450 |
|
|
| 451 |
+ |
#ifdef IS_MPI |
| 452 |
|
|
| 453 |
+ |
if (Atype_i%is_LJ .and. Atype_j%is_LJ) then |
| 454 |
+ |
call do_lj_pair(i, j, atype_i, atype_j, rx_ij, ry_ij, rz_ij, r_ij, & |
| 455 |
+ |
pot, f) |
| 456 |
+ |
endif |
| 457 |
|
|
| 458 |
+ |
if (Atype_i%is_dp .and. Atype_j%is_dp) then |
| 459 |
|
|
| 460 |
+ |
call do_dipole_pair(i, j, atype_i, atype_j, rx_ij, ry_ij, rz_ij, r_ij, & |
| 461 |
+ |
pot, u_l, f, t) |
| 462 |
|
|
| 463 |
< |
call getLJForce(r,pot,dudr,ljAtype_i,ljAtype_j) |
| 464 |
< |
|
| 465 |
< |
#ifdef IS_MPI |
| 466 |
< |
eRow(i) = eRow(i) + pot*0.5 |
| 467 |
< |
eCol(i) = eCol(i) + pot*0.5 |
| 463 |
> |
if (do_reaction_field) then |
| 464 |
> |
call accumulate_rf(i, j, r_ij, rt, rrf) |
| 465 |
> |
endif |
| 466 |
> |
|
| 467 |
> |
endif |
| 468 |
> |
|
| 469 |
> |
if (Atype_i%is_sticky .and. Atype_j%is_sticky) then |
| 470 |
> |
call getstickyforce(r, pot, dudr, Atype_i, Atype_j) |
| 471 |
> |
endif |
| 472 |
> |
|
| 473 |
|
#else |
| 673 |
– |
pe = pe + pot |
| 674 |
– |
#endif |
| 675 |
– |
|
| 676 |
– |
drdx = -rxij / r |
| 677 |
– |
drdy = -ryij / r |
| 678 |
– |
drdz = -rzij / r |
| 679 |
– |
|
| 680 |
– |
fx = dudr * drdx |
| 681 |
– |
fy = dudr * drdy |
| 682 |
– |
fz = dudr * drdz |
| 474 |
|
|
| 475 |
+ |
if (Atype_i%is_LJ .and. Atype_j%is_LJ) then |
| 476 |
+ |
call do_lj_pair(i, j, atype_i, atype_j, rx_ij, ry_ij, rz_ij, r_ij, & |
| 477 |
+ |
pot, f) |
| 478 |
+ |
endif |
| 479 |
|
|
| 480 |
+ |
if (Atype_i%is_dp .and. Atype_j%is_dp) then |
| 481 |
+ |
call do_dipole_pair(i, j, atype_i, atype_j, rx_ij, ry_ij, rz_ij, r_ij, & |
| 482 |
+ |
pot, u_l, f, t) |
| 483 |
|
|
| 484 |
+ |
if (do_reaction_field) then |
| 485 |
+ |
call accumulate_rf(i, j, r_ij, rt, rrf) |
| 486 |
+ |
endif |
| 487 |
|
|
| 488 |
+ |
endif |
| 489 |
+ |
|
| 490 |
+ |
if (Atype_i%is_sticky .and. Atype_j%is_sticky) then |
| 491 |
+ |
call getstickyforce(r,pot,dudr, Atype_i, Atype_j) |
| 492 |
+ |
endif |
| 493 |
|
|
| 688 |
– |
|
| 689 |
– |
|
| 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 |
– |
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 |
| 494 |
|
#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 |
| 495 |
|
|
| 496 |
< |
|
| 720 |
< |
|
| 496 |
> |
|
| 497 |
|
end subroutine do_pair |
| 498 |
|
|
| 499 |
|
|
| 595 |
|
|
| 596 |
|
end subroutine zero_module_variables |
| 597 |
|
|
| 598 |
< |
#ifdef IS_MPI |
| 598 |
> |
|
| 599 |
|
!! Function to properly build neighbor lists in MPI using newtons 3rd law. |
| 600 |
|
!! We don't want 2 processors doing the same i j pair twice. |
| 601 |
|
!! Also checks to see if i and j are the same particle. |
| 602 |
< |
function mpi_cycle_jLoop(i,j) result(do_cycle) |
| 602 |
> |
function checkExcludes(atom1,atom2) result(do_cycle) |
| 603 |
|
!--------------- Arguments-------------------------- |
| 604 |
|
! Index i |
| 605 |
< |
integer,intent(in) :: i |
| 605 |
> |
integer,intent(in) :: atom1 |
| 606 |
|
! Index j |
| 607 |
< |
integer,intent(in) :: j |
| 607 |
> |
integer,intent(in), optional :: atom2 |
| 608 |
|
! Result do_cycle |
| 609 |
|
logical :: do_cycle |
| 610 |
|
!--------------- Local variables-------------------- |
| 611 |
|
integer :: tag_i |
| 612 |
|
integer :: tag_j |
| 613 |
< |
!--------------- END DECLARATIONS------------------ |
| 614 |
< |
tag_i = tagRow(i) |
| 613 |
> |
integer :: i |
| 614 |
> |
!--------------- END DECLARATIONS------------------ |
| 615 |
> |
do_cycle = .false. |
| 616 |
> |
|
| 617 |
> |
#ifdef IS_MPI |
| 618 |
> |
tag_i = tagRow(atom1) |
| 619 |
> |
#else |
| 620 |
> |
tag_i = tag(atom1) |
| 621 |
> |
#endif |
| 622 |
> |
|
| 623 |
> |
!! Check global excludes first |
| 624 |
> |
if (.not. present(atom2)) then |
| 625 |
> |
do i = 1,nGlobalExcludes |
| 626 |
> |
if (excludeGlobal(i) == tag_i) then |
| 627 |
> |
do_cycle = .true. |
| 628 |
> |
return |
| 629 |
> |
end if |
| 630 |
> |
end do |
| 631 |
> |
return !! return after checking globals |
| 632 |
> |
end if |
| 633 |
> |
|
| 634 |
> |
!! we return if j not present here. |
| 635 |
|
tag_j = tagColumn(j) |
| 636 |
|
|
| 637 |
< |
do_cycle = .false. |
| 637 |
> |
|
| 638 |
|
|
| 639 |
|
if (tag_i == tag_j) then |
| 640 |
|
do_cycle = .true. |
| 647 |
|
else |
| 648 |
|
if (mod(tag_i + tag_j,2) == 1) do_cycle = .true. |
| 649 |
|
endif |
| 854 |
– |
end function mpi_cycle_jLoop |
| 855 |
– |
#endif |
| 650 |
|
|
| 651 |
+ |
|
| 652 |
+ |
|
| 653 |
+ |
do i = 1, nLocalExcludes |
| 654 |
+ |
if (tag_i = excludes(1,i) .and. excludes(2,i) < 0) then |
| 655 |
+ |
do_cycle = .true. |
| 656 |
+ |
return |
| 657 |
+ |
end if |
| 658 |
+ |
end do |
| 659 |
+ |
|
| 660 |
+ |
|
| 661 |
+ |
end function checkExcludes |
| 662 |
+ |
|
| 663 |
+ |
|
| 664 |
|
end module do_Forces |
