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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 1.2 2003-03-06 16:07:55 mmeineke Exp $, $Date: 2003-03-06 16:07:55 $, $Name: not supported by cvs2svn $, $Revision: 1.2 $ |
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!! @version $Id: do_Forces.F90,v 1.15 2003-03-12 22:27:59 gezelter Exp $, $Date: 2003-03-12 22:27:59 $, $Name: not supported by cvs2svn $, $Revision: 1.15 $ |
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module do_Forces |
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use simulation |
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use definitions |
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use generic_atypes |
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use neighborLists |
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|
14 |
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use atype_module |
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use neighborLists |
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use lj_FF |
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use sticky_FF |
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use dp_FF |
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use dipole_dipole |
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use gb_FF |
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|
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#ifdef IS_MPI |
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implicit none |
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PRIVATE |
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|
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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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logical, save :: do_forces_initialized = .false. |
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logical, save :: FF_uses_LJ |
29 |
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logical, save :: FF_uses_sticky |
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logical, save :: FF_uses_dipoles |
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logical, save :: FF_uses_RF |
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logical, save :: FF_uses_GB |
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logical, save :: FF_uses_EAM |
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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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!! LJ mixing array |
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! type (lj_atype), dimension(:,:), pointer :: ljMixed => null() |
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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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|
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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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|
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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 :: getLjPot |
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public :: init_FF |
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public :: do_forces |
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|
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|
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|
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|
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contains |
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|
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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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subroutine init_FF(thisStat) |
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|
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integer, intent(out) :: my_status |
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integer :: thisStat = 0 |
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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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! be a smarter subroutine. |
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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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|
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call init_lj_FF(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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! 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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call check_sticky_FF(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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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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do_forces_initialized = .true. |
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|
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end subroutine init_FF |
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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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!! 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, u_l, f, t, tau, pot, do_pot_c, do_stress_c, & |
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error) |
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!! Position array provided by C, dimensioned by getNlocal |
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real ( kind = dp ), dimension(3,getNlocal()) :: q |
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!! Rotation Matrix for each long range particle in simulation. |
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real( kind = dp), dimension(9,getNlocal()) :: A |
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!! Unit vectors for dipoles (lab frame) |
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real( kind = dp ), dimension(3,getNlocal()) :: u_l |
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!! Force array provided by C, dimensioned by getNlocal |
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real ( kind = dp ), dimension(3,getNlocal()) :: f |
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!! Torsion array provided by C, dimensioned by getNlocal |
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real( kind = dp ), dimension(3,getNlocal()) :: t |
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!! Stress Tensor |
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real( kind = dp), dimension(9) :: tau |
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real ( kind = dp ) :: pot |
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logical ( kind = 2) :: do_pot_c, do_stress_c |
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logical :: do_pot |
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logical :: do_stress |
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#ifdef IS_MPI |
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real( kind = DP ) :: pot_local |
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integer :: nlocal |
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integer :: nrow |
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integer :: ncol |
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#endif |
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integer :: natoms |
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logical :: update_nlist |
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integer :: i, j, jbeg, jend, jnab |
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integer :: nlist |
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real( kind = DP ) :: rijsq, rlistsq, rcutsq, rlist, rcut |
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integer :: neighborListSize |
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integer :: listerror |
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|
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end subroutine new_atype |
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!! initialize local variables |
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|
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#ifdef IS_MPI |
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nlocal = getNlocal() |
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nrow = getNrow(plan_row) |
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ncol = getNcol(plan_col) |
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#else |
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nlocal = getNlocal() |
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natoms = nlocal |
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#endif |
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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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call getRcut(rcut,rcut2=rcutsq) |
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call getRlist(rlist,rlistsq) |
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|
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call check_initialization() |
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call zero_work_arrays() |
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|
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integer :: alloc_stat |
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do_pot = do_pot_c |
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do_stress = do_stress_c |
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|
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integer :: thisStat |
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integer :: i |
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! Gather all information needed by all force loops: |
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|
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#ifdef IS_MPI |
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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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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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if (FF_UsesDirectionalAtoms() .and. SimUsesDirectionalAtoms()) then |
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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(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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#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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> |
if (FF_RequiresPrepairCalc() .and. SimRequiresPrepairCalc()) then |
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> |
!! See if we need to update neighbor lists |
140 |
> |
call checkNeighborList(nlocal, q, rcut, rlist, update_nlist) |
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> |
!! if_mpi_gather_stuff_for_prepair |
142 |
> |
!! do_prepair_loop_if_needed |
143 |
> |
!! if_mpi_scatter_stuff_from_prepair |
144 |
> |
!! if_mpi_gather_stuff_from_prepair_to_main_loop |
145 |
> |
else |
146 |
> |
!! See if we need to update neighbor lists |
147 |
> |
call checkNeighborList(nlocal, q, rcut, rlist, update_nlist) |
148 |
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endif |
149 |
+ |
|
150 |
+ |
#ifdef IS_MPI |
151 |
+ |
|
152 |
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if (update_nlist) then |
153 |
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|
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!! save current configuration, construct neighbor list, |
155 |
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!! and calculate forces |
156 |
+ |
call save_neighborList(q) |
157 |
+ |
|
158 |
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neighborListSize = getNeighborListSize() |
159 |
+ |
nlist = 0 |
160 |
+ |
|
161 |
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do i = 1, nrow |
162 |
+ |
point(i) = nlist + 1 |
163 |
+ |
|
164 |
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inner: do j = 1, ncol |
165 |
+ |
|
166 |
+ |
if (check_exclude(i,j)) cycle inner: |
167 |
+ |
|
168 |
+ |
call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) |
169 |
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|
170 |
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if (rijsq < rlistsq) then |
171 |
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|
172 |
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nlist = nlist + 1 |
173 |
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|
174 |
+ |
if (nlist > neighborListSize) then |
175 |
+ |
call expandNeighborList(nlocal, listerror) |
176 |
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if (listerror /= 0) then |
177 |
+ |
error = -1 |
178 |
+ |
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
179 |
+ |
return |
180 |
+ |
end if |
181 |
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endif |
182 |
+ |
|
183 |
+ |
list(nlist) = j |
184 |
+ |
|
185 |
+ |
if (rijsq < rcutsq) then |
186 |
+ |
call do_pair(i, j, rijsq, d, do_pot, do_stress) |
187 |
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endif |
188 |
+ |
endif |
189 |
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enddo inner |
190 |
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enddo |
191 |
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|
192 |
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point(nrow + 1) = nlist + 1 |
193 |
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|
194 |
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else !! (of update_check) |
195 |
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|
196 |
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! use the list to find the neighbors |
197 |
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do i = 1, nrow |
198 |
+ |
JBEG = POINT(i) |
199 |
+ |
JEND = POINT(i+1) - 1 |
200 |
+ |
! check thiat molecule i has neighbors |
201 |
+ |
if (jbeg .le. jend) then |
202 |
+ |
|
203 |
+ |
do jnab = jbeg, jend |
204 |
+ |
j = list(jnab) |
205 |
+ |
|
206 |
+ |
call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) |
207 |
+ |
call do_pair(i, j, rijsq, d, do_pot, do_stress) |
208 |
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|
209 |
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enddo |
210 |
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endif |
211 |
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enddo |
212 |
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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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|
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! We can only set up forces if mpiSimulation has been setup. |
217 |
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if (.not. isMPISimSet()) then |
218 |
< |
write(default_error,*) "MPI is not set" |
219 |
< |
status = -1 |
220 |
< |
return |
221 |
< |
endif |
222 |
< |
nrow = getNrow(plan_row) |
223 |
< |
ncol = getNcol(plan_col) |
224 |
< |
mynode = getMyNode() |
225 |
< |
!! Allocate temperary arrays to hold gather information |
226 |
< |
allocate(identRow(nrow),stat=alloc_stat) |
227 |
< |
if (alloc_stat /= 0 ) then |
228 |
< |
status = -1 |
229 |
< |
return |
230 |
< |
endif |
215 |
> |
|
216 |
> |
if (update_nlist) then |
217 |
> |
|
218 |
> |
! save current configuration, contruct neighbor list, |
219 |
> |
! and calculate forces |
220 |
> |
call save_neighborList(q) |
221 |
> |
|
222 |
> |
neighborListSize = getNeighborListSize() |
223 |
> |
nlist = 0 |
224 |
> |
|
225 |
> |
do i = 1, natoms-1 |
226 |
> |
point(i) = nlist + 1 |
227 |
> |
|
228 |
> |
inner: do j = i+1, natoms |
229 |
> |
|
230 |
> |
if (check_exclude(i,j)) cycle inner: |
231 |
> |
|
232 |
> |
call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
233 |
> |
|
234 |
> |
if (rijsq < rlistsq) then |
235 |
> |
|
236 |
> |
nlist = nlist + 1 |
237 |
> |
|
238 |
> |
if (nlist > neighborListSize) then |
239 |
> |
call expandList(natoms, listerror) |
240 |
> |
if (listerror /= 0) then |
241 |
> |
error = -1 |
242 |
> |
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
243 |
> |
return |
244 |
> |
end if |
245 |
> |
endif |
246 |
> |
|
247 |
> |
list(nlist) = j |
248 |
> |
|
249 |
> |
if (rijsq < rcutsq) then |
250 |
> |
call do_pair(i, j, rijsq, d, do_pot, do_stress) |
251 |
> |
endif |
252 |
> |
endif |
253 |
> |
enddo inner |
254 |
> |
enddo |
255 |
> |
|
256 |
> |
point(natoms) = nlist + 1 |
257 |
> |
|
258 |
> |
else !! (update) |
259 |
> |
|
260 |
> |
! use the list to find the neighbors |
261 |
> |
do i = 1, nrow |
262 |
> |
JBEG = POINT(i) |
263 |
> |
JEND = POINT(i+1) - 1 |
264 |
> |
! check thiat molecule i has neighbors |
265 |
> |
if (jbeg .le. jend) then |
266 |
> |
|
267 |
> |
do jnab = jbeg, jend |
268 |
> |
j = list(jnab) |
269 |
|
|
270 |
< |
allocate(identCol(ncol),stat=alloc_stat) |
271 |
< |
if (alloc_stat /= 0 ) then |
188 |
< |
status = -1 |
189 |
< |
return |
190 |
< |
endif |
270 |
> |
call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
271 |
> |
call do_pair(i, j, rijsq, d, do_pot, do_stress) |
272 |
|
|
273 |
< |
!! Gather idents into row and column idents |
274 |
< |
|
275 |
< |
call gather(ident,identRow,plan_row) |
276 |
< |
call gather(ident,identCol,plan_col) |
273 |
> |
enddo |
274 |
> |
endif |
275 |
> |
enddo |
276 |
> |
endif |
277 |
|
|
278 |
< |
|
279 |
< |
!! Create row and col pointer lists |
280 |
< |
|
281 |
< |
call create_IdentPtrlst(identRow,ListHead,identPtrListRow,thisStat) |
282 |
< |
if (thisStat /= 0 ) then |
283 |
< |
status = -1 |
284 |
< |
return |
278 |
> |
#endif |
279 |
> |
|
280 |
> |
! phew, done with main loop. |
281 |
> |
|
282 |
> |
#ifdef IS_MPI |
283 |
> |
!!distribute forces |
284 |
> |
|
285 |
> |
call scatter(f_Row,f,plan_row3d) |
286 |
> |
call scatter(f_Col,f_temp,plan_col3d) |
287 |
> |
do i = 1,nlocal |
288 |
> |
f(1:3,i) = f(1:3,i) + f_temp(1:3,i) |
289 |
> |
end do |
290 |
> |
|
291 |
> |
if (FF_UsesDirectionalAtoms() .and. SimUsesDirectionalAtoms()) then |
292 |
> |
call scatter(t_Row,t,plan_row3d) |
293 |
> |
call scatter(t_Col,t_temp,plan_col3d) |
294 |
> |
|
295 |
> |
do i = 1,nlocal |
296 |
> |
t(1:3,i) = t(1:3,i) + t_temp(1:3,i) |
297 |
> |
end do |
298 |
|
endif |
299 |
< |
|
300 |
< |
call create_IdentPtrlst(identCol,ListHead,identPtrListColumn,thisStat) |
301 |
< |
if (thisStat /= 0 ) then |
302 |
< |
status = -1 |
303 |
< |
return |
304 |
< |
endif |
299 |
> |
|
300 |
> |
if (do_pot) then |
301 |
> |
! scatter/gather pot_row into the members of my column |
302 |
> |
call scatter(pot_Row, pot_Temp, plan_row) |
303 |
> |
|
304 |
> |
! scatter/gather pot_local into all other procs |
305 |
> |
! add resultant to get total pot |
306 |
> |
do i = 1, nlocal |
307 |
> |
pot_local = pot_local + pot_Temp(i) |
308 |
> |
enddo |
309 |
|
|
310 |
< |
!! free temporary ident arrays |
311 |
< |
if (allocated(identCol)) then |
312 |
< |
deallocate(identCol) |
313 |
< |
end if |
314 |
< |
if (allocated(identCol)) then |
315 |
< |
deallocate(identRow) |
310 |
> |
pot_Temp = 0.0_DP |
311 |
> |
|
312 |
> |
call scatter(pot_Col, pot_Temp, plan_col) |
313 |
> |
do i = 1, nlocal |
314 |
> |
pot_local = pot_local + pot_Temp(i) |
315 |
> |
enddo |
316 |
> |
|
317 |
|
endif |
318 |
+ |
|
319 |
+ |
if (FF_RequiresPostpairCalc() .and. SimRequiresPostpairCalc()) then |
320 |
+ |
|
321 |
+ |
if (FF_uses_RF .and. SimUsesRF()) then |
322 |
+ |
|
323 |
+ |
#ifdef IS_MPI |
324 |
+ |
call scatter(rf_Row,rf,plan_row3d) |
325 |
+ |
call scatter(rf_Col,rf_Temp,plan_col3d) |
326 |
+ |
do i = 1,nlocal |
327 |
+ |
rf(1:3,i) = rf(1:3,i) + rf_Temp(1:3,i) |
328 |
+ |
end do |
329 |
+ |
#endif |
330 |
+ |
|
331 |
+ |
do i = 1, getNlocal() |
332 |
|
|
333 |
+ |
#ifdef IS_MPI |
334 |
+ |
me_i = atid_row(i) |
335 |
+ |
#else |
336 |
+ |
me_i = atid(i) |
337 |
|
#endif |
338 |
< |
|
339 |
< |
call initForce_Modules(thisStat) |
340 |
< |
if (thisStat /= 0) then |
341 |
< |
status = -1 |
342 |
< |
return |
338 |
> |
call getElementProperty(atypes, me_i, "is_DP", is_DP_i) |
339 |
> |
if ( is_DP_i ) then |
340 |
> |
call getElementProperty(atypes, me_i, "dipole_moment", mu_i) |
341 |
> |
!! The reaction field needs to include a self contribution |
342 |
> |
!! to the field: |
343 |
> |
call accumulate_self_rf(i, mu_i, u_l) |
344 |
> |
!! Get the reaction field contribution to the |
345 |
> |
!! potential and torques: |
346 |
> |
call reaction_field(i, mu_i, u_l, rfpot, t, do_pot) |
347 |
> |
#ifdef IS_MPI |
348 |
> |
pot_local = pot_local + rfpot |
349 |
> |
#else |
350 |
> |
pot = pot + rfpot |
351 |
> |
#endif |
352 |
> |
endif |
353 |
> |
enddo |
354 |
> |
endif |
355 |
|
endif |
356 |
|
|
228 |
– |
!! Create neighbor lists |
229 |
– |
call expandList(thisStat) |
230 |
– |
if (thisStat /= 0) then |
231 |
– |
status = -1 |
232 |
– |
return |
233 |
– |
endif |
357 |
|
|
358 |
< |
isFFinit = .true. |
358 |
> |
#ifdef IS_MPI |
359 |
|
|
360 |
+ |
if (do_pot) then |
361 |
+ |
pot = pot_local |
362 |
+ |
!! we assume the c code will do the allreduce to get the total potential |
363 |
+ |
!! we could do it right here if we needed to... |
364 |
+ |
endif |
365 |
|
|
366 |
< |
end subroutine init_FF |
366 |
> |
if (do_stress) then |
367 |
> |
mpi_allreduce(tau, tau_Temp,9,mpi_double_precision,mpi_sum, & |
368 |
> |
mpi_comm_world,mpi_err) |
369 |
> |
mpi_allreduce(virial, virial_Temp,1,mpi_double_precision,mpi_sum, & |
370 |
> |
mpi_comm_world,mpi_err) |
371 |
> |
endif |
372 |
|
|
373 |
+ |
#else |
374 |
|
|
375 |
+ |
if (do_stress) then |
376 |
+ |
tau = tau_Temp |
377 |
+ |
virial = virial_Temp |
378 |
+ |
endif |
379 |
|
|
380 |
< |
|
243 |
< |
subroutine initForce_Modules(thisStat) |
244 |
< |
integer, intent(out) :: thisStat |
245 |
< |
integer :: my_status |
380 |
> |
#endif |
381 |
|
|
382 |
< |
thisStat = 0 |
248 |
< |
call init_lj_FF(ListHead,my_status) |
249 |
< |
if (my_status /= 0) then |
250 |
< |
thisStat = -1 |
251 |
< |
return |
252 |
< |
end if |
382 |
> |
end subroutine do_force_loop |
383 |
|
|
254 |
– |
end subroutine initForce_Modules |
384 |
|
|
385 |
+ |
!! Calculate any pre-force loop components and update nlist if necessary. |
386 |
+ |
subroutine do_preForce(updateNlist) |
387 |
+ |
logical, intent(inout) :: updateNlist |
388 |
|
|
389 |
|
|
390 |
|
|
391 |
< |
!! FORCE routine Calculates Lennard Jones forces. |
260 |
< |
!-------------------------------------------------------------> |
261 |
< |
subroutine do__force_loop(q,A,mu,u_l,f,t,tau,potE,do_pot,FFerror) |
262 |
< |
!! Position array provided by C, dimensioned by getNlocal |
263 |
< |
real ( kind = dp ), dimension(3,getNlocal()) :: q |
264 |
< |
!! Rotation Matrix for each long range particle in simulation. |
265 |
< |
real( kind = dp), dimension(9,getNlocal()) :: A |
391 |
> |
end subroutine do_preForce |
392 |
|
|
393 |
< |
!! Magnitude dipole moment |
394 |
< |
real( kind = dp ), dimension(3,getNlocal()) :: mu |
269 |
< |
!! Unit vectors for dipoles (lab frame) |
270 |
< |
real( kind = dp ), dimension(3,getNlocal()) :: u_l |
271 |
< |
!! Force array provided by C, dimensioned by getNlocal |
272 |
< |
real ( kind = dp ), dimension(3,getNlocal()) :: f |
273 |
< |
!! Torsion array provided by C, dimensioned by getNlocal |
274 |
< |
real( kind = dp ), dimension(3,getNlocal()) :: t |
393 |
> |
!! Calculate any post force loop components, i.e. reaction field, etc. |
394 |
> |
subroutine do_postForce() |
395 |
|
|
276 |
– |
!! Stress Tensor |
277 |
– |
real( kind = dp), dimension(9) :: tau |
278 |
– |
real( kind = dp), dimension(9) :: tauTemp |
279 |
– |
real ( kind = dp ) :: potE |
280 |
– |
logical ( kind = 2) :: do_pot |
281 |
– |
integer :: FFerror |
396 |
|
|
283 |
– |
|
284 |
– |
type(atype), pointer :: Atype_i |
285 |
– |
type(atype), pointer :: Atype_j |
397 |
|
|
398 |
+ |
end subroutine do_postForce |
399 |
|
|
400 |
+ |
subroutine do_pair(i, j, rijsq, d, do_pot, do_stress) |
401 |
|
|
402 |
+ |
logical, intent(inout) :: do_pot, do_stress |
403 |
+ |
integer, intent(in) :: i, j |
404 |
+ |
real ( kind = dp ), intent(in) :: rijsq |
405 |
+ |
real ( kind = dp ) :: r |
406 |
+ |
real ( kind = dp ), intent(inout) :: d(3) |
407 |
|
|
408 |
< |
|
409 |
< |
|
410 |
< |
#ifdef IS_MPI |
411 |
< |
real( kind = DP ) :: pot_local |
412 |
< |
|
413 |
< |
!! Local arrays needed for MPI |
296 |
< |
real(kind = dp), dimension(3,getNrow(plan_row)) :: qRow = 0.0_dp |
297 |
< |
real(kind = dp), dimension(3,getNcol(plan_col)) :: qCol = 0.0_dp |
298 |
< |
|
299 |
< |
real(kind = dp), dimension(3,getNrow(plan_row)) :: muRow = 0.0_dp |
300 |
< |
real(kind = dp), dimension(3,getNcol(plan_col)) :: muCol = 0.0_dp |
301 |
< |
|
302 |
< |
real(kind = dp), dimension(3,getNrow(plan_row)) :: u_lRow = 0.0_dp |
303 |
< |
real(kind = dp), dimension(3,getNcol(plan_col)) :: u_lCol = 0.0_dp |
304 |
< |
|
305 |
< |
real(kind = dp), dimension(3,getNrow(plan_row)) :: ARow = 0.0_dp |
306 |
< |
real(kind = dp), dimension(3,getNcol(plan_col)) :: ACol = 0.0_dp |
307 |
< |
|
308 |
< |
|
309 |
< |
|
310 |
< |
real(kind = dp), dimension(3,getNrow(plan_row)) :: fRow = 0.0_dp |
311 |
< |
real(kind = dp), dimension(3,getNcol(plan_col)) :: fCol = 0.0_dp |
312 |
< |
real(kind = dp), dimension(3,getNlocal()) :: fMPITemp = 0.0_dp |
313 |
< |
|
314 |
< |
real(kind = dp), dimension(3,getNrow(plan_row)) :: tRow = 0.0_dp |
315 |
< |
real(kind = dp), dimension(3,getNcol(plan_col)) :: tCol = 0.0_dp |
316 |
< |
real(kind = dp), dimension(3,getNlocal()) :: tMPITemp = 0.0_dp |
408 |
> |
r = sqrt(rijsq) |
409 |
> |
|
410 |
> |
logical :: is_LJ_i, is_LJ_j |
411 |
> |
logical :: is_DP_i, is_DP_j |
412 |
> |
logical :: is_Sticky_i, is_Sticky_j |
413 |
> |
integer :: me_i, me_j |
414 |
|
|
415 |
+ |
#ifdef IS_MPI |
416 |
|
|
417 |
< |
real(kind = dp), dimension(getNrow(plan_row)) :: eRow = 0.0_dp |
418 |
< |
real(kind = dp), dimension(getNcol(plan_col)) :: eCol = 0.0_dp |
417 |
> |
me_i = atid_row(i) |
418 |
> |
me_j = atid_col(j) |
419 |
|
|
420 |
< |
real(kind = dp), dimension(getNlocal()) :: eTemp = 0.0_dp |
420 |
> |
#else |
421 |
|
|
422 |
< |
#endif |
422 |
> |
me_i = atid(i) |
423 |
> |
me_j = atid(j) |
424 |
|
|
425 |
+ |
#endif |
426 |
|
|
427 |
|
|
428 |
< |
real( kind = DP ) :: pe |
429 |
< |
logical :: update_nlist |
428 |
> |
if (FF_uses_LJ .and. SimUsesLJ()) then |
429 |
> |
call getElementProperty(atypes, me_i, "is_LJ", is_LJ_i) |
430 |
> |
call getElementProperty(atypes, me_j, "is_LJ", is_LJ_j) |
431 |
> |
|
432 |
> |
if ( is_LJ_i .and. is_LJ_j ) & |
433 |
> |
call do_lj_pair(i, j, d, r, rijsq, pot, f, do_pot, do_stress) |
434 |
> |
endif |
435 |
> |
|
436 |
|
|
437 |
+ |
if (FF_uses_DP .and. SimUsesDP()) then |
438 |
+ |
call getElementProperty(atypes, me_i, "is_DP", is_DP_i) |
439 |
+ |
call getElementProperty(atypes, me_j, "is_DP", is_DP_j) |
440 |
+ |
|
441 |
+ |
if ( is_DP_i .and. is_DP_j ) then |
442 |
+ |
|
443 |
+ |
call do_dipole_pair(i, j, d, r, pot, u_l, f, t, do_pot, do_stress) |
444 |
+ |
|
445 |
+ |
if (FF_uses_RF .and. SimUsesRF()) then |
446 |
+ |
|
447 |
+ |
call accumulate_rf(i, j, r, u_l) |
448 |
+ |
call rf_correct_forces(i, j, d, r, u_l, f, do_stress) |
449 |
+ |
|
450 |
+ |
endif |
451 |
+ |
|
452 |
+ |
endif |
453 |
+ |
endif |
454 |
|
|
455 |
< |
integer :: i, j, jbeg, jend, jnab, idim, jdim, idim2, jdim2, dim, dim2 |
333 |
< |
integer :: nlist |
334 |
< |
integer :: j_start |
335 |
< |
integer :: tag_i,tag_j |
336 |
< |
real( kind = DP ) :: r, pot, ftmp, dudr, d2, drdx1, kt1, kt2, kt3, ktmp |
337 |
< |
real( kind = dp ) :: fx,fy,fz |
338 |
< |
real( kind = DP ) :: drdx, drdy, drdz |
339 |
< |
real( kind = DP ) :: rxi, ryi, rzi, rxij, ryij, rzij, rijsq |
340 |
< |
real( kind = DP ) :: rlistsq, rcutsq,rlist,rcut |
455 |
> |
if (FF_uses_Sticky .and. SimUsesSticky()) then |
456 |
|
|
457 |
< |
real( kind = DP ) :: dielectric = 0.0_dp |
457 |
> |
call getElementProperty(atypes, me_i, "is_Sticky", is_Sticky_i) |
458 |
> |
call getElementProperty(atypes, me_j, "is_Sticky", is_Sticky_j) |
459 |
> |
|
460 |
> |
if ( is_Sticky_i .and. is_Sticky_j ) then |
461 |
> |
call do_sticky_pair(i, j, d, r, rijsq, A, pot, f, t, & |
462 |
> |
do_pot, do_stress) |
463 |
> |
endif |
464 |
> |
endif |
465 |
> |
|
466 |
> |
end subroutine do_pair |
467 |
|
|
344 |
– |
! a rig that need to be fixed. |
345 |
– |
#ifdef IS_MPI |
346 |
– |
logical :: newtons_thrd = .true. |
347 |
– |
real( kind = dp ) :: pe_local |
348 |
– |
integer :: nlocal |
349 |
– |
#endif |
350 |
– |
integer :: nrow |
351 |
– |
integer :: ncol |
352 |
– |
integer :: natoms |
353 |
– |
integer :: neighborListSize |
354 |
– |
integer :: listerror |
355 |
– |
!! should we calculate the stress tensor |
356 |
– |
logical :: do_stress = .false. |
468 |
|
|
469 |
+ |
subroutine get_interatomic_vector(q_i, q_j, d, r_sq) |
470 |
+ |
|
471 |
+ |
real (kind = dp), dimension(3) :: q_i |
472 |
+ |
real (kind = dp), dimension(3) :: q_j |
473 |
+ |
real ( kind = dp ), intent(out) :: r_sq |
474 |
+ |
real( kind = dp ) :: d(3) |
475 |
|
|
476 |
< |
FFerror = 0 |
476 |
> |
d(1:3) = q_i(1:3) - q_j(1:3) |
477 |
> |
|
478 |
> |
! Wrap back into periodic box if necessary |
479 |
> |
if ( isPBC() ) then |
480 |
> |
d(1:3) = d(1:3) - thisSim%box(1:3) * sign(1.0_dp,thisSim%box(1:3)) * & |
481 |
> |
int(abs(d(1:3)/thisSim%box(1:3) + 0.5_dp) |
482 |
> |
endif |
483 |
> |
|
484 |
> |
r_sq = dot_product(d,d) |
485 |
> |
|
486 |
> |
end subroutine get_interatomic_vector |
487 |
|
|
488 |
< |
! Make sure we are properly initialized. |
489 |
< |
if (.not. isFFInit) then |
490 |
< |
write(default_error,*) "ERROR: lj_FF has not been properly initialized" |
491 |
< |
FFerror = -1 |
492 |
< |
return |
493 |
< |
endif |
488 |
> |
subroutine check_initialization(error) |
489 |
> |
integer, intent(out) :: error |
490 |
> |
|
491 |
> |
error = 0 |
492 |
> |
! Make sure we are properly initialized. |
493 |
> |
if (.not. do_Forces_initialized) then |
494 |
> |
write(default_error,*) "ERROR: do_Forces has not been initialized!" |
495 |
> |
error = -1 |
496 |
> |
return |
497 |
> |
endif |
498 |
|
#ifdef IS_MPI |
499 |
|
if (.not. isMPISimSet()) then |
500 |
< |
write(default_error,*) "ERROR: mpiSimulation has not been properly initialized" |
501 |
< |
FFerror = -1 |
502 |
< |
return |
503 |
< |
endif |
500 |
> |
write(default_error,*) "ERROR: mpiSimulation has not been initialized!" |
501 |
> |
error = -1 |
502 |
> |
return |
503 |
> |
endif |
504 |
|
#endif |
505 |
|
|
506 |
< |
!! initialize local variables |
507 |
< |
natoms = getNlocal() |
377 |
< |
call getRcut(rcut,rcut2=rcutsq) |
378 |
< |
call getRlist(rlist,rlistsq) |
379 |
< |
!! Find ensemble |
380 |
< |
if (isEnsemble("NPT")) do_stress = .true. |
506 |
> |
return |
507 |
> |
end subroutine check_initialization |
508 |
|
|
382 |
– |
#ifndef IS_MPI |
383 |
– |
nrow = natoms - 1 |
384 |
– |
ncol = natoms |
385 |
– |
#else |
386 |
– |
nrow = getNrow(plan_row) |
387 |
– |
ncol = getNcol(plan_col) |
388 |
– |
nlocal = natoms |
389 |
– |
j_start = 1 |
390 |
– |
#endif |
391 |
– |
|
509 |
|
|
510 |
< |
!! See if we need to update neighbor lists |
511 |
< |
call check(q,update_nlist) |
512 |
< |
! if (firstTime) then |
396 |
< |
! update_nlist = .true. |
397 |
< |
! firstTime = .false. |
398 |
< |
! endif |
510 |
> |
subroutine zero_work_arrays() |
511 |
> |
|
512 |
> |
#ifdef IS_MPI |
513 |
|
|
514 |
< |
!--------------WARNING........................... |
515 |
< |
! Zero variables, NOTE:::: Forces are zeroed in C |
516 |
< |
! Zeroing them here could delete previously computed |
517 |
< |
! Forces. |
518 |
< |
!------------------------------------------------ |
519 |
< |
#ifndef IS_MPI |
520 |
< |
! nloops = nloops + 1 |
521 |
< |
pe = 0.0E0_DP |
514 |
> |
q_Row = 0.0_dp |
515 |
> |
q_Col = 0.0_dp |
516 |
> |
|
517 |
> |
u_l_Row = 0.0_dp |
518 |
> |
u_l_Col = 0.0_dp |
519 |
> |
|
520 |
> |
A_Row = 0.0_dp |
521 |
> |
A_Col = 0.0_dp |
522 |
> |
|
523 |
> |
f_Row = 0.0_dp |
524 |
> |
f_Col = 0.0_dp |
525 |
> |
f_Temp = 0.0_dp |
526 |
> |
|
527 |
> |
t_Row = 0.0_dp |
528 |
> |
t_Col = 0.0_dp |
529 |
> |
t_Temp = 0.0_dp |
530 |
|
|
531 |
< |
#else |
532 |
< |
fRow = 0.0E0_DP |
533 |
< |
fCol = 0.0E0_DP |
531 |
> |
pot_Row = 0.0_dp |
532 |
> |
pot_Col = 0.0_dp |
533 |
> |
pot_Temp = 0.0_dp |
534 |
|
|
413 |
– |
pe_local = 0.0E0_DP |
414 |
– |
|
415 |
– |
eRow = 0.0E0_DP |
416 |
– |
eCol = 0.0E0_DP |
417 |
– |
eTemp = 0.0E0_DP |
535 |
|
#endif |
536 |
|
|
537 |
< |
! communicate MPI positions |
538 |
< |
#ifdef IS_MPI |
422 |
< |
call gather(q,qRow,plan_row3d) |
423 |
< |
call gather(q,qCol,plan_col3d) |
424 |
< |
|
425 |
< |
call gather(mu,muRow,plan_row3d) |
426 |
< |
call gather(mu,muCol,plan_col3d) |
427 |
< |
|
428 |
< |
call gather(u_l,u_lRow,plan_row3d) |
429 |
< |
call gather(u_l,u_lCol,plan_col3d) |
430 |
< |
|
431 |
< |
call gather(A,ARow,plan_row_rotation) |
432 |
< |
call gather(A,ACol,plan_col_rotation) |
433 |
< |
|
434 |
< |
#endif |
435 |
< |
|
436 |
< |
|
437 |
< |
if (update_nlist) then |
438 |
< |
|
439 |
< |
! save current configuration, contruct neighbor list, |
440 |
< |
! and calculate forces |
441 |
< |
call save_neighborList(q) |
442 |
< |
|
443 |
< |
neighborListSize = getNeighborListSize() |
444 |
< |
nlist = 0 |
445 |
< |
|
537 |
> |
tau_Temp = 0.0_dp |
538 |
> |
virial_Temp = 0.0_dp |
539 |
|
|
540 |
+ |
end subroutine zero_work_arrays |
541 |
+ |
|
542 |
|
|
543 |
< |
do i = 1, nrow |
544 |
< |
point(i) = nlist + 1 |
543 |
> |
!! Function to properly build neighbor lists in MPI using newtons 3rd law. |
544 |
> |
!! We don't want 2 processors doing the same i j pair twice. |
545 |
> |
!! Also checks to see if i and j are the same particle. |
546 |
> |
function checkExcludes(atom1,atom2) result(do_cycle) |
547 |
> |
!--------------- Arguments-------------------------- |
548 |
> |
! Index i |
549 |
> |
integer,intent(in) :: atom1 |
550 |
> |
! Index j |
551 |
> |
integer,intent(in), optional :: atom2 |
552 |
> |
! Result do_cycle |
553 |
> |
logical :: do_cycle |
554 |
> |
!--------------- Local variables-------------------- |
555 |
> |
integer :: tag_i |
556 |
> |
integer :: tag_j |
557 |
> |
integer :: i |
558 |
> |
!--------------- END DECLARATIONS------------------ |
559 |
> |
do_cycle = .false. |
560 |
> |
|
561 |
|
#ifdef IS_MPI |
562 |
< |
ljAtype_i => identPtrListRow(i)%this |
452 |
< |
tag_i = tagRow(i) |
453 |
< |
rxi = qRow(1,i) |
454 |
< |
ryi = qRow(2,i) |
455 |
< |
rzi = qRow(3,i) |
562 |
> |
tag_i = tagRow(atom1) |
563 |
|
#else |
564 |
< |
ljAtype_i => identPtrList(i)%this |
458 |
< |
j_start = i + 1 |
459 |
< |
rxi = q(1,i) |
460 |
< |
ryi = q(2,i) |
461 |
< |
rzi = q(3,i) |
564 |
> |
tag_i = tag(atom1) |
565 |
|
#endif |
566 |
|
|
567 |
< |
inner: do j = j_start, ncol |
568 |
< |
#ifdef IS_MPI |
569 |
< |
! Assign identity pointers and tags |
570 |
< |
ljAtype_j => identPtrListColumn(j)%this |
571 |
< |
tag_j = tagColumn(j) |
572 |
< |
if (newtons_thrd) then |
573 |
< |
if (tag_i <= tag_j) then |
574 |
< |
if (mod(tag_i + tag_j,2) == 0) cycle inner |
575 |
< |
else |
576 |
< |
if (mod(tag_i + tag_j,2) == 1) cycle inner |
474 |
< |
endif |
475 |
< |
endif |
567 |
> |
!! Check global excludes first |
568 |
> |
if (.not. present(atom2)) then |
569 |
> |
do i = 1,nGlobalExcludes |
570 |
> |
if (excludeGlobal(i) == tag_i) then |
571 |
> |
do_cycle = .true. |
572 |
> |
return |
573 |
> |
end if |
574 |
> |
end do |
575 |
> |
return !! return after checking globals |
576 |
> |
end if |
577 |
|
|
578 |
< |
rxij = wrap(rxi - qCol(1,j), 1) |
579 |
< |
ryij = wrap(ryi - qCol(2,j), 2) |
479 |
< |
rzij = wrap(rzi - qCol(3,j), 3) |
480 |
< |
#else |
481 |
< |
ljAtype_j => identPtrList(j)%this |
482 |
< |
rxij = wrap(rxi - q(1,j), 1) |
483 |
< |
ryij = wrap(ryi - q(2,j), 2) |
484 |
< |
rzij = wrap(rzi - q(3,j), 3) |
485 |
< |
|
486 |
< |
#endif |
487 |
< |
rijsq = rxij*rxij + ryij*ryij + rzij*rzij |
578 |
> |
!! we return if j not present here. |
579 |
> |
tag_j = tagColumn(j) |
580 |
|
|
489 |
– |
#ifdef IS_MPI |
490 |
– |
if (rijsq <= rlistsq .AND. & |
491 |
– |
tag_j /= tag_i) then |
492 |
– |
#else |
493 |
– |
|
494 |
– |
if (rijsq < rlistsq) then |
495 |
– |
#endif |
496 |
– |
|
497 |
– |
nlist = nlist + 1 |
498 |
– |
if (nlist > neighborListSize) then |
499 |
– |
call expandList(listerror) |
500 |
– |
if (listerror /= 0) then |
501 |
– |
FFerror = -1 |
502 |
– |
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
503 |
– |
return |
504 |
– |
end if |
505 |
– |
endif |
506 |
– |
list(nlist) = j |
507 |
– |
|
508 |
– |
|
509 |
– |
if (rijsq < rcutsq) then |
510 |
– |
|
511 |
– |
r = dsqrt(rijsq) |
512 |
– |
|
513 |
– |
call getLJPot(r,pot,dudr,ljAtype_i,ljAtype_j) |
514 |
– |
|
515 |
– |
#ifdef IS_MPI |
516 |
– |
eRow(i) = eRow(i) + pot*0.5 |
517 |
– |
eCol(i) = eCol(i) + pot*0.5 |
518 |
– |
#else |
519 |
– |
pe = pe + pot |
520 |
– |
#endif |
521 |
– |
|
522 |
– |
drdx = -rxij / r |
523 |
– |
drdy = -ryij / r |
524 |
– |
drdz = -rzij / r |
525 |
– |
|
526 |
– |
fx = dudr * drdx |
527 |
– |
fy = dudr * drdy |
528 |
– |
fz = dudr * drdz |
529 |
– |
|
530 |
– |
#ifdef IS_MPI |
531 |
– |
fCol(1,j) = fCol(1,j) - fx |
532 |
– |
fCol(2,j) = fCol(2,j) - fy |
533 |
– |
fCol(3,j) = fCol(3,j) - fz |
534 |
– |
|
535 |
– |
fRow(1,j) = fRow(1,j) + fx |
536 |
– |
fRow(2,j) = fRow(2,j) + fy |
537 |
– |
fRow(3,j) = fRow(3,j) + fz |
538 |
– |
#else |
539 |
– |
f(1,j) = f(1,j) - fx |
540 |
– |
f(2,j) = f(2,j) - fy |
541 |
– |
f(3,j) = f(3,j) - fz |
542 |
– |
f(1,i) = f(1,i) + fx |
543 |
– |
f(2,i) = f(2,i) + fy |
544 |
– |
f(3,i) = f(3,i) + fz |
545 |
– |
#endif |
546 |
– |
|
547 |
– |
if (do_stress) then |
548 |
– |
tauTemp(1) = tauTemp(1) + fx * rxij |
549 |
– |
tauTemp(2) = tauTemp(2) + fx * ryij |
550 |
– |
tauTemp(3) = tauTemp(3) + fx * rzij |
551 |
– |
tauTemp(4) = tauTemp(4) + fy * rxij |
552 |
– |
tauTemp(5) = tauTemp(5) + fy * ryij |
553 |
– |
tauTemp(6) = tauTemp(6) + fy * rzij |
554 |
– |
tauTemp(7) = tauTemp(7) + fz * rxij |
555 |
– |
tauTemp(8) = tauTemp(8) + fz * ryij |
556 |
– |
tauTemp(9) = tauTemp(9) + fz * rzij |
557 |
– |
endif |
558 |
– |
endif |
559 |
– |
enddo inner |
560 |
– |
enddo |
561 |
– |
|
562 |
– |
#ifdef IS_MPI |
563 |
– |
point(nrow + 1) = nlist + 1 |
564 |
– |
#else |
565 |
– |
point(natoms) = nlist + 1 |
566 |
– |
#endif |
567 |
– |
|
568 |
– |
else |
569 |
– |
|
570 |
– |
! use the list to find the neighbors |
571 |
– |
do i = 1, nrow |
572 |
– |
JBEG = POINT(i) |
573 |
– |
JEND = POINT(i+1) - 1 |
574 |
– |
! check thiat molecule i has neighbors |
575 |
– |
if (jbeg .le. jend) then |
576 |
– |
#ifdef IS_MPI |
577 |
– |
ljAtype_i => identPtrListRow(i)%this |
578 |
– |
rxi = qRow(1,i) |
579 |
– |
ryi = qRow(2,i) |
580 |
– |
rzi = qRow(3,i) |
581 |
– |
#else |
582 |
– |
ljAtype_i => identPtrList(i)%this |
583 |
– |
rxi = q(1,i) |
584 |
– |
ryi = q(2,i) |
585 |
– |
rzi = q(3,i) |
586 |
– |
#endif |
587 |
– |
do jnab = jbeg, jend |
588 |
– |
j = list(jnab) |
589 |
– |
#ifdef IS_MPI |
590 |
– |
ljAtype_j = identPtrListColumn(j)%this |
591 |
– |
rxij = wrap(rxi - qCol(1,j), 1) |
592 |
– |
ryij = wrap(ryi - qCol(2,j), 2) |
593 |
– |
rzij = wrap(rzi - qCol(3,j), 3) |
594 |
– |
#else |
595 |
– |
ljAtype_j = identPtrList(j)%this |
596 |
– |
rxij = wrap(rxi - q(1,j), 1) |
597 |
– |
ryij = wrap(ryi - q(2,j), 2) |
598 |
– |
rzij = wrap(rzi - q(3,j), 3) |
599 |
– |
#endif |
600 |
– |
rijsq = rxij*rxij + ryij*ryij + rzij*rzij |
601 |
– |
|
602 |
– |
if (rijsq < rcutsq) then |
603 |
– |
|
604 |
– |
r = dsqrt(rijsq) |
605 |
– |
|
606 |
– |
call getLJPot(r,pot,dudr,ljAtype_i,ljAtype_j) |
607 |
– |
#ifdef IS_MPI |
608 |
– |
eRow(i) = eRow(i) + pot*0.5 |
609 |
– |
eCol(i) = eCol(i) + pot*0.5 |
610 |
– |
#else |
611 |
– |
pe = pe + pot |
612 |
– |
#endif |
613 |
– |
|
614 |
– |
drdx = -rxij / r |
615 |
– |
drdy = -ryij / r |
616 |
– |
drdz = -rzij / r |
617 |
– |
|
618 |
– |
fx = dudr * drdx |
619 |
– |
fy = dudr * drdy |
620 |
– |
fz = dudr * drdz |
621 |
– |
|
622 |
– |
#ifdef IS_MPI |
623 |
– |
fCol(1,j) = fCol(1,j) - fx |
624 |
– |
fCol(2,j) = fCol(2,j) - fy |
625 |
– |
fCol(3,j) = fCol(3,j) - fz |
626 |
– |
|
627 |
– |
fRow(1,j) = fRow(1,j) + fx |
628 |
– |
fRow(2,j) = fRow(2,j) + fy |
629 |
– |
fRow(3,j) = fRow(3,j) + fz |
630 |
– |
#else |
631 |
– |
f(1,j) = f(1,j) - fx |
632 |
– |
f(2,j) = f(2,j) - fy |
633 |
– |
f(3,j) = f(3,j) - fz |
634 |
– |
f(1,i) = f(1,i) + fx |
635 |
– |
f(2,i) = f(2,i) + fy |
636 |
– |
f(3,i) = f(3,i) + fz |
637 |
– |
#endif |
638 |
– |
|
639 |
– |
if (do_stress) then |
640 |
– |
tauTemp(1) = tauTemp(1) + fx * rxij |
641 |
– |
tauTemp(2) = tauTemp(2) + fx * ryij |
642 |
– |
tauTemp(3) = tauTemp(3) + fx * rzij |
643 |
– |
tauTemp(4) = tauTemp(4) + fy * rxij |
644 |
– |
tauTemp(5) = tauTemp(5) + fy * ryij |
645 |
– |
tauTemp(6) = tauTemp(6) + fy * rzij |
646 |
– |
tauTemp(7) = tauTemp(7) + fz * rxij |
647 |
– |
tauTemp(8) = tauTemp(8) + fz * ryij |
648 |
– |
tauTemp(9) = tauTemp(9) + fz * rzij |
649 |
– |
endif |
650 |
– |
|
651 |
– |
|
652 |
– |
endif |
653 |
– |
enddo |
654 |
– |
endif |
655 |
– |
enddo |
656 |
– |
endif |
581 |
|
|
582 |
|
|
583 |
+ |
if (tag_i == tag_j) then |
584 |
+ |
do_cycle = .true. |
585 |
+ |
return |
586 |
+ |
end if |
587 |
|
|
588 |
< |
#ifdef IS_MPI |
589 |
< |
!!distribute forces |
588 |
> |
if (tag_i < tag_j) then |
589 |
> |
if (mod(tag_i + tag_j,2) == 0) do_cycle = .true. |
590 |
> |
return |
591 |
> |
else |
592 |
> |
if (mod(tag_i + tag_j,2) == 1) do_cycle = .true. |
593 |
> |
endif |
594 |
|
|
663 |
– |
call scatter(fRow,f,plan_row3d) |
664 |
– |
call scatter(fCol,fMPITemp,plan_col3d) |
595 |
|
|
666 |
– |
do i = 1,nlocal |
667 |
– |
f(1:3,i) = f(1:3,i) + fMPITemp(1:3,i) |
668 |
– |
end do |
596 |
|
|
597 |
< |
|
598 |
< |
call scatter(tRow,t,plan_row3d) |
599 |
< |
call scatter(tCol,tMPITemp,plan_col3d) |
600 |
< |
|
601 |
< |
do i = 1,nlocal |
675 |
< |
t(1:3,i) = t(1:3,i) + tMPITemp(1:3,i) |
597 |
> |
do i = 1, nLocalExcludes |
598 |
> |
if (tag_i = excludes(1,i) .and. excludes(2,i) < 0) then |
599 |
> |
do_cycle = .true. |
600 |
> |
return |
601 |
> |
end if |
602 |
|
end do |
677 |
– |
|
678 |
– |
|
679 |
– |
if (do_pot) then |
680 |
– |
! scatter/gather pot_row into the members of my column |
681 |
– |
call scatter(eRow,eTemp,plan_row) |
603 |
|
|
683 |
– |
! scatter/gather pot_local into all other procs |
684 |
– |
! add resultant to get total pot |
685 |
– |
do i = 1, nlocal |
686 |
– |
pe_local = pe_local + eTemp(i) |
687 |
– |
enddo |
688 |
– |
if (newtons_thrd) then |
689 |
– |
eTemp = 0.0E0_DP |
690 |
– |
call scatter(eCol,eTemp,plan_col) |
691 |
– |
do i = 1, nlocal |
692 |
– |
pe_local = pe_local + eTemp(i) |
693 |
– |
enddo |
694 |
– |
endif |
695 |
– |
pe = pe_local |
696 |
– |
endif |
604 |
|
|
605 |
< |
#endif |
605 |
> |
end function checkExcludes |
606 |
|
|
607 |
< |
potE = pe |
608 |
< |
|
609 |
< |
|
610 |
< |
if (do_stress) then |
611 |
< |
#ifdef IS_MPI |
612 |
< |
mpi_allreduce = (tau,tauTemp,9,mpi_double_precision,mpi_sum, & |
613 |
< |
mpi_comm_world,mpi_err) |
614 |
< |
#else |
615 |
< |
tau = tauTemp |
616 |
< |
#endif |
617 |
< |
endif |
618 |
< |
|
619 |
< |
|
620 |
< |
end subroutine do_force_loop |
621 |
< |
|
622 |
< |
|
716 |
< |
|
607 |
> |
function FF_UsesDirectionalAtoms() result(doesit) |
608 |
> |
logical :: doesit |
609 |
> |
doesit = FF_uses_dipoles .or. FF_uses_sticky .or. & |
610 |
> |
FF_uses_GB .or. FF_uses_RF |
611 |
> |
end function FF_UsesDirectionalAtoms |
612 |
> |
|
613 |
> |
function FF_RequiresPrepairCalc() result(doesit) |
614 |
> |
logical :: doesit |
615 |
> |
doesit = FF_uses_EAM |
616 |
> |
end function FF_RequiresPrepairCalc |
617 |
> |
|
618 |
> |
function FF_RequiresPostpairCalc() result(doesit) |
619 |
> |
logical :: doesit |
620 |
> |
doesit = FF_uses_RF |
621 |
> |
end function FF_RequiresPostpairCalc |
622 |
> |
|
623 |
|
end module do_Forces |