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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 1.19 2003-03-13 17:45:54 gezelter Exp $, $Date: 2003-03-13 17:45:54 $, $Name: not supported by cvs2svn $, $Revision: 1.19 $ |
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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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|
17 |
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use lj_FF |
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use sticky_FF |
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use dp_FF |
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use gb_FF |
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use atype_module |
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use neighborLists |
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use lj |
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use sticky_pair |
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use dipole_dipole |
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use reaction_field |
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#ifdef IS_MPI |
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use mpiSimulation |
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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 |
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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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|
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logical, save :: firstTime = .True. |
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|
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!! Atype identity pointer lists |
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#ifdef IS_MPI |
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!! Row lj_atype pointer list |
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type (identPtrList), dimension(:), pointer :: identPtrListRow => null() |
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!! Column lj_atype pointer list |
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type (identPtrList), dimension(:), pointer :: identPtrListColumn => null() |
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#else |
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type(identPtrList ), dimension(:), pointer :: identPtrList => null() |
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#endif |
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|
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|
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!! Logical has lj force field module been initialized? |
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logical, save :: isFFinit = .false. |
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|
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!! Use periodic boundry conditions |
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logical :: wrap = .false. |
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|
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!! Potential energy global module variables |
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#ifdef IS_MPI |
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real(kind = dp), dimension(3,getNrow(plan_row)) :: qRow = 0.0_dp |
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real(kind = dp), dimension(3,getNcol(plan_col)) :: qCol = 0.0_dp |
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|
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real(kind = dp), dimension(3,getNrow(plan_row)) :: muRow = 0.0_dp |
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real(kind = dp), dimension(3,getNcol(plan_col)) :: muCol = 0.0_dp |
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|
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real(kind = dp), dimension(3,getNrow(plan_row)) :: u_lRow = 0.0_dp |
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real(kind = dp), dimension(3,getNcol(plan_col)) :: u_lCol = 0.0_dp |
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|
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real(kind = dp), dimension(3,getNrow(plan_row)) :: ARow = 0.0_dp |
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real(kind = dp), dimension(3,getNcol(plan_col)) :: ACol = 0.0_dp |
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|
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real(kind = dp), dimension(3,getNrow(plan_row)) :: fRow = 0.0_dp |
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real(kind = dp), dimension(3,getNcol(plan_col)) :: fCol = 0.0_dp |
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|
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|
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real(kind = dp), dimension(3,getNrow(plan_row)) :: tRow = 0.0_dp |
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real(kind = dp), dimension(3,getNcol(plan_col)) :: tCol = 0.0_dp |
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|
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|
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real(kind = dp), dimension(getNrow(plan_row)) :: eRow = 0.0_dp |
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real(kind = dp), dimension(getNcol(plan_col)) :: eCol = 0.0_dp |
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|
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real(kind = dp), dimension(getNlocal()) :: eTemp = 0.0_dp |
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#endif |
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real(kind = dp) :: pe = 0.0_dp |
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real(kind = dp), dimension(3,getNlocal()) :: fTemp = 0.0_dp |
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real(kind = dp), dimension(3,getNlocal()) :: tTemp = 0.0_dp |
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real(kind = dp), dimension(9) :: tauTemp = 0.0_dp |
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|
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logical :: do_preForce = .false. |
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logical :: do_postForce = .false. |
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|
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|
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|
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!! Public methods and data |
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public :: new_atype |
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public :: do_forceLoop |
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public :: init_FF |
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public :: do_force_loop |
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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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subroutine init_FF(LJ_mix_policy, use_RF_c, thisStat) |
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logical(kind = 2), intent(in) :: use_RF_c |
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logical :: use_RF_f |
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integer, intent(out) :: thisStat |
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integer :: my_status, nMatches |
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character(len = 100) :: LJ_mix_Policy |
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integer, pointer :: MatchList(:) |
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|
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!! Fortran's version of a cast: |
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use_RF_f = use_RF_c |
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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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!! assume things are copacetic, unless they aren't |
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thisStat = 0 |
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|
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!! init_FF is called *after* all of the atom types have been |
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!! defined in atype_module using the new_atype subroutine. |
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!! |
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!! this will scan through the known atypes and figure out what |
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!! interactions are used by the force field. |
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|
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FF_uses_LJ = .false. |
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FF_uses_sticky = .false. |
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FF_uses_dipoles = .false. |
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FF_uses_GB = .false. |
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FF_uses_EAM = .false. |
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|
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call getMatchingElementList(atypes, "is_LJ", .true., nMatches, MatchList) |
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deallocate(MatchList) |
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if (nMatches .gt. 0) FF_uses_LJ = .true. |
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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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call getMatchingElementList(atypes, "is_DP", .true., nMatches, MatchList) |
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deallocate(MatchList) |
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if (nMatches .gt. 0) FF_uses_dipoles = .true. |
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|
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call getMatchingElementList(atypes, "is_Sticky", .true., nMatches, & |
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MatchList) |
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deallocate(MatchList) |
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if (nMatches .gt. 0) FF_uses_Sticky = .true. |
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|
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call getMatchingElementList(atypes, "is_GB", .true., nMatches, MatchList) |
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deallocate(MatchList) |
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if (nMatches .gt. 0) FF_uses_GB = .true. |
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|
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call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList) |
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deallocate(MatchList) |
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if (nMatches .gt. 0) FF_uses_EAM = .true. |
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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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!! check to make sure the use_RF setting makes sense |
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if (use_RF_f) then |
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if (FF_uses_dipoles) then |
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FF_uses_RF = .true. |
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call initialize_rf() |
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else |
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write(default_error,*) 'Using Reaction Field with no dipoles? Huh?' |
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thisStat = -1 |
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return |
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endif |
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endif |
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|
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call init_lj_FF(LJ_mix_Policy, 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) |
160 |
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if (err_stat /= 0 ) then |
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status = -1 |
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return |
163 |
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endif |
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|
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n_atypes = n_atypes + 1 |
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|
117 |
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|
118 |
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end subroutine new_atype |
119 |
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|
120 |
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|
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subroutine init_FF(nComponents,ident, status) |
122 |
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!! Number of components in ident array |
123 |
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integer, intent(inout) :: nComponents |
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!! Array of identities nComponents long corresponding to |
125 |
< |
!! ljatype ident. |
126 |
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integer, dimension(nComponents),intent(inout) :: ident |
127 |
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!! Result status, success = 0, error = -1 |
128 |
< |
integer, intent(out) :: Status |
129 |
< |
|
130 |
< |
integer :: alloc_stat |
131 |
< |
|
132 |
< |
integer :: thisStat |
133 |
< |
integer :: i |
134 |
< |
|
135 |
< |
integer :: myNode |
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!! Does force loop over i,j pairs. Calls do_pair to calculates forces. |
118 |
> |
!-------------------------------------------------------------> |
119 |
> |
subroutine do_force_loop(q, A, u_l, f, t, tau, pot, do_pot_c, do_stress_c, & |
120 |
> |
error) |
121 |
> |
!! Position array provided by C, dimensioned by getNlocal |
122 |
> |
real ( kind = dp ), dimension(3,getNlocal()) :: q |
123 |
> |
!! Rotation Matrix for each long range particle in simulation. |
124 |
> |
real( kind = dp), dimension(9,getNlocal()) :: A |
125 |
> |
!! Unit vectors for dipoles (lab frame) |
126 |
> |
real( kind = dp ), dimension(3,getNlocal()) :: u_l |
127 |
> |
!! Force array provided by C, dimensioned by getNlocal |
128 |
> |
real ( kind = dp ), dimension(3,getNlocal()) :: f |
129 |
> |
!! Torsion array provided by C, dimensioned by getNlocal |
130 |
> |
real( kind = dp ), dimension(3,getNlocal()) :: t |
131 |
> |
!! Stress Tensor |
132 |
> |
real( kind = dp), dimension(9) :: tau |
133 |
> |
real ( kind = dp ) :: pot |
134 |
> |
logical ( kind = 2) :: do_pot_c, do_stress_c |
135 |
> |
logical :: do_pot |
136 |
> |
logical :: do_stress |
137 |
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#ifdef IS_MPI |
138 |
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integer, allocatable, dimension(:) :: identRow |
188 |
< |
integer, allocatable, dimension(:) :: identCol |
138 |
> |
real( kind = DP ) :: pot_local |
139 |
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integer :: nrow |
140 |
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integer :: ncol |
141 |
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#endif |
142 |
< |
status = 0 |
143 |
< |
|
142 |
> |
integer :: nlocal |
143 |
> |
integer :: natoms |
144 |
> |
logical :: update_nlist |
145 |
> |
integer :: i, j, jbeg, jend, jnab |
146 |
> |
integer :: nlist |
147 |
> |
real( kind = DP ) :: rijsq, rlistsq, rcutsq, rlist, rcut |
148 |
> |
real(kind=dp),dimension(3) :: d |
149 |
> |
real(kind=dp) :: rfpot, mu_i, virial |
150 |
> |
integer :: me_i |
151 |
> |
logical :: is_dp_i |
152 |
> |
integer :: neighborListSize |
153 |
> |
integer :: listerror, error |
154 |
> |
integer :: localError |
155 |
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|
156 |
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|
156 |
> |
!! initialize local variables |
157 |
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|
158 |
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!! if were're not in MPI, we just update ljatypePtrList |
159 |
< |
#ifndef IS_MPI |
160 |
< |
call create_IdentPtrlst(ident,ListHead,identPtrList,thisStat) |
161 |
< |
if ( thisStat /= 0 ) then |
201 |
< |
status = -1 |
202 |
< |
return |
203 |
< |
endif |
204 |
< |
|
205 |
< |
|
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< |
! if were're in MPI, we also have to worry about row and col lists |
158 |
> |
#ifdef IS_MPI |
159 |
> |
nlocal = getNlocal() |
160 |
> |
nrow = getNrow(plan_row) |
161 |
> |
ncol = getNcol(plan_col) |
162 |
|
#else |
163 |
< |
|
164 |
< |
! We can only set up forces if mpiSimulation has been setup. |
165 |
< |
if (.not. isMPISimSet()) then |
211 |
< |
write(default_error,*) "MPI is not set" |
212 |
< |
status = -1 |
213 |
< |
return |
214 |
< |
endif |
215 |
< |
nrow = getNrow(plan_row) |
216 |
< |
ncol = getNcol(plan_col) |
217 |
< |
mynode = getMyNode() |
218 |
< |
!! Allocate temperary arrays to hold gather information |
219 |
< |
allocate(identRow(nrow),stat=alloc_stat) |
220 |
< |
if (alloc_stat /= 0 ) then |
221 |
< |
status = -1 |
222 |
< |
return |
223 |
< |
endif |
163 |
> |
nlocal = getNlocal() |
164 |
> |
natoms = nlocal |
165 |
> |
#endif |
166 |
|
|
167 |
< |
allocate(identCol(ncol),stat=alloc_stat) |
168 |
< |
if (alloc_stat /= 0 ) then |
227 |
< |
status = -1 |
228 |
< |
return |
229 |
< |
endif |
230 |
< |
|
231 |
< |
!! Gather idents into row and column idents |
232 |
< |
|
233 |
< |
call gather(ident,identRow,plan_row) |
234 |
< |
call gather(ident,identCol,plan_col) |
167 |
> |
call getRcut(rcut,rc2=rcutsq) |
168 |
> |
call getRlist(rlist,rlistsq) |
169 |
|
|
170 |
< |
|
171 |
< |
!! Create row and col pointer lists |
172 |
< |
|
239 |
< |
call create_IdentPtrlst(identRow,ListHead,identPtrListRow,thisStat) |
240 |
< |
if (thisStat /= 0 ) then |
241 |
< |
status = -1 |
170 |
> |
call check_initialization(localError) |
171 |
> |
if ( localError .ne. 0 ) then |
172 |
> |
error = -1 |
173 |
|
return |
243 |
– |
endif |
244 |
– |
|
245 |
– |
call create_IdentPtrlst(identCol,ListHead,identPtrListColumn,thisStat) |
246 |
– |
if (thisStat /= 0 ) then |
247 |
– |
status = -1 |
248 |
– |
return |
249 |
– |
endif |
250 |
– |
|
251 |
– |
!! free temporary ident arrays |
252 |
– |
if (allocated(identCol)) then |
253 |
– |
deallocate(identCol) |
174 |
|
end if |
175 |
< |
if (allocated(identCol)) then |
176 |
< |
deallocate(identRow) |
177 |
< |
endif |
175 |
> |
call zero_work_arrays() |
176 |
> |
|
177 |
> |
do_pot = do_pot_c |
178 |
> |
do_stress = do_stress_c |
179 |
|
|
180 |
< |
#endif |
180 |
> |
! Gather all information needed by all force loops: |
181 |
|
|
182 |
< |
call initForce_Modules(thisStat) |
262 |
< |
if (thisStat /= 0) then |
263 |
< |
status = -1 |
264 |
< |
return |
265 |
< |
endif |
182 |
> |
#ifdef IS_MPI |
183 |
|
|
184 |
< |
!! Create neighbor lists |
185 |
< |
call expandList(thisStat) |
186 |
< |
if (thisStat /= 0) then |
187 |
< |
status = -1 |
188 |
< |
return |
184 |
> |
call gather(q,q_Row,plan_row3d) |
185 |
> |
call gather(q,q_Col,plan_col3d) |
186 |
> |
|
187 |
> |
if (FF_UsesDirectionalAtoms() .and. SimUsesDirectionalAtoms()) then |
188 |
> |
call gather(u_l,u_l_Row,plan_row3d) |
189 |
> |
call gather(u_l,u_l_Col,plan_col3d) |
190 |
> |
|
191 |
> |
call gather(A,A_Row,plan_row_rotation) |
192 |
> |
call gather(A,A_Col,plan_col_rotation) |
193 |
|
endif |
273 |
– |
|
274 |
– |
isFFinit = .true. |
275 |
– |
|
276 |
– |
|
277 |
– |
end subroutine init_FF |
278 |
– |
|
279 |
– |
|
280 |
– |
|
281 |
– |
|
282 |
– |
subroutine initForce_Modules(thisStat) |
283 |
– |
integer, intent(out) :: thisStat |
284 |
– |
integer :: my_status |
194 |
|
|
195 |
< |
thisStat = 0 |
287 |
< |
call init_lj_FF(ListHead,my_status) |
288 |
< |
if (my_status /= 0) then |
289 |
< |
thisStat = -1 |
290 |
< |
return |
291 |
< |
end if |
292 |
< |
|
293 |
< |
end subroutine initForce_Modules |
294 |
< |
|
295 |
< |
|
296 |
< |
|
297 |
< |
|
298 |
< |
!! FORCE routine Calculates Lennard Jones forces. |
299 |
< |
!-------------------------------------------------------------> |
300 |
< |
subroutine do__force_loop(q,A,mu,u_l,f,t,tau,potE,do_pot,FFerror) |
301 |
< |
!! Position array provided by C, dimensioned by getNlocal |
302 |
< |
real ( kind = dp ), dimension(3,getNlocal()) :: q |
303 |
< |
!! Rotation Matrix for each long range particle in simulation. |
304 |
< |
real( kind = dp), dimension(9,getNlocal()) :: A |
305 |
< |
|
306 |
< |
!! Magnitude dipole moment |
307 |
< |
real( kind = dp ), dimension(3,getNlocal()) :: mu |
308 |
< |
!! Unit vectors for dipoles (lab frame) |
309 |
< |
real( kind = dp ), dimension(3,getNlocal()) :: u_l |
310 |
< |
!! Force array provided by C, dimensioned by getNlocal |
311 |
< |
real ( kind = dp ), dimension(3,getNlocal()) :: f |
312 |
< |
!! Torsion array provided by C, dimensioned by getNlocal |
313 |
< |
real( kind = dp ), dimension(3,getNlocal()) :: t |
314 |
< |
|
315 |
< |
!! Stress Tensor |
316 |
< |
real( kind = dp), dimension(9) :: tau |
317 |
< |
|
318 |
< |
real ( kind = dp ) :: potE |
319 |
< |
logical ( kind = 2) :: do_pot |
320 |
< |
integer :: FFerror |
321 |
< |
|
195 |
> |
#endif |
196 |
|
|
197 |
< |
type(atype), pointer :: Atype_i |
198 |
< |
type(atype), pointer :: Atype_j |
199 |
< |
|
200 |
< |
|
201 |
< |
|
202 |
< |
|
203 |
< |
|
204 |
< |
|
197 |
> |
if (FF_RequiresPrepairCalc() .and. SimRequiresPrepairCalc()) then |
198 |
> |
!! See if we need to update neighbor lists |
199 |
> |
call checkNeighborList(nlocal, q, rcut, rlist, update_nlist) |
200 |
> |
!! if_mpi_gather_stuff_for_prepair |
201 |
> |
!! do_prepair_loop_if_needed |
202 |
> |
!! if_mpi_scatter_stuff_from_prepair |
203 |
> |
!! if_mpi_gather_stuff_from_prepair_to_main_loop |
204 |
> |
else |
205 |
> |
!! See if we need to update neighbor lists |
206 |
> |
call checkNeighborList(nlocal, q, rcut, rlist, update_nlist) |
207 |
> |
endif |
208 |
> |
|
209 |
|
#ifdef IS_MPI |
332 |
– |
real( kind = DP ) :: pot_local |
333 |
– |
|
334 |
– |
!! Local arrays needed for MPI |
335 |
– |
|
336 |
– |
#endif |
337 |
– |
|
338 |
– |
|
339 |
– |
|
340 |
– |
real( kind = DP ) :: pe |
341 |
– |
logical :: update_nlist |
342 |
– |
|
343 |
– |
|
344 |
– |
integer :: i, j, jbeg, jend, jnab, idim, jdim, idim2, jdim2, dim, dim2 |
345 |
– |
integer :: nlist |
346 |
– |
integer :: j_start |
347 |
– |
|
348 |
– |
real( kind = DP ) :: r_ij, pot, ftmp, dudr, d2, drdx1, kt1, kt2, kt3, ktmp |
349 |
– |
|
350 |
– |
real( kind = DP ) :: rx_ij, ry_ij, rz_ij, rijsq |
351 |
– |
real( kind = DP ) :: rlistsq, rcutsq,rlist,rcut |
352 |
– |
|
353 |
– |
real( kind = DP ) :: dielectric = 0.0_dp |
354 |
– |
|
355 |
– |
! a rig that need to be fixed. |
356 |
– |
#ifdef IS_MPI |
357 |
– |
real( kind = dp ) :: pe_local |
358 |
– |
integer :: nlocal |
359 |
– |
#endif |
360 |
– |
integer :: nrow |
361 |
– |
integer :: ncol |
362 |
– |
integer :: natoms |
363 |
– |
integer :: neighborListSize |
364 |
– |
integer :: listerror |
365 |
– |
!! should we calculate the stress tensor |
366 |
– |
logical :: do_stress = .false. |
367 |
– |
|
368 |
– |
|
369 |
– |
FFerror = 0 |
370 |
– |
|
371 |
– |
! Make sure we are properly initialized. |
372 |
– |
if (.not. isFFInit) then |
373 |
– |
write(default_error,*) "ERROR: lj_FF has not been properly initialized" |
374 |
– |
FFerror = -1 |
375 |
– |
return |
376 |
– |
endif |
377 |
– |
#ifdef IS_MPI |
378 |
– |
if (.not. isMPISimSet()) then |
379 |
– |
write(default_error,*) "ERROR: mpiSimulation has not been properly initialized" |
380 |
– |
FFerror = -1 |
381 |
– |
return |
382 |
– |
endif |
383 |
– |
#endif |
384 |
– |
|
385 |
– |
!! initialize local variables |
386 |
– |
natoms = getNlocal() |
387 |
– |
call getRcut(rcut,rcut2=rcutsq) |
388 |
– |
call getRlist(rlist,rlistsq) |
389 |
– |
|
390 |
– |
!! Find ensemble |
391 |
– |
if (isEnsemble("NPT")) do_stress = .true. |
392 |
– |
!! set to wrap |
393 |
– |
if (isPBC()) wrap = .true. |
394 |
– |
|
395 |
– |
|
396 |
– |
#ifndef IS_MPI |
397 |
– |
nrow = natoms - 1 |
398 |
– |
ncol = natoms |
399 |
– |
#else |
400 |
– |
nrow = getNrow(plan_row) |
401 |
– |
ncol = getNcol(plan_col) |
402 |
– |
nlocal = natoms |
403 |
– |
j_start = 1 |
404 |
– |
#endif |
405 |
– |
|
406 |
– |
|
407 |
– |
!! See if we need to update neighbor lists |
408 |
– |
call check(q,update_nlist) |
409 |
– |
|
410 |
– |
!--------------WARNING........................... |
411 |
– |
! Zero variables, NOTE:::: Forces are zeroed in C |
412 |
– |
! Zeroing them here could delete previously computed |
413 |
– |
! Forces. |
414 |
– |
!------------------------------------------------ |
415 |
– |
call zero_module_variables() |
416 |
– |
|
417 |
– |
|
418 |
– |
! communicate MPI positions |
419 |
– |
#ifdef IS_MPI |
420 |
– |
call gather(q,qRow,plan_row3d) |
421 |
– |
call gather(q,qCol,plan_col3d) |
422 |
– |
|
423 |
– |
call gather(mu,muRow,plan_row3d) |
424 |
– |
call gather(mu,muCol,plan_col3d) |
425 |
– |
|
426 |
– |
call gather(u_l,u_lRow,plan_row3d) |
427 |
– |
call gather(u_l,u_lCol,plan_col3d) |
428 |
– |
|
429 |
– |
call gather(A,ARow,plan_row_rotation) |
430 |
– |
call gather(A,ACol,plan_col_rotation) |
431 |
– |
#endif |
432 |
– |
|
433 |
– |
|
434 |
– |
if (update_nlist) then |
435 |
– |
|
436 |
– |
! save current configuration, contruct neighbor list, |
437 |
– |
! and calculate forces |
438 |
– |
call save_neighborList(q) |
439 |
– |
|
440 |
– |
neighborListSize = getNeighborListSize() |
441 |
– |
nlist = 0 |
442 |
– |
|
210 |
|
|
211 |
+ |
if (update_nlist) then |
212 |
+ |
|
213 |
+ |
!! save current configuration, construct neighbor list, |
214 |
+ |
!! and calculate forces |
215 |
+ |
call saveNeighborList(q) |
216 |
+ |
|
217 |
+ |
neighborListSize = getNeighborListSize() |
218 |
+ |
nlist = 0 |
219 |
+ |
|
220 |
+ |
do i = 1, nrow |
221 |
+ |
point(i) = nlist + 1 |
222 |
+ |
|
223 |
+ |
inner: do j = 1, ncol |
224 |
+ |
|
225 |
+ |
if (skipThisPair(i,j)) cycle inner |
226 |
+ |
|
227 |
+ |
call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) |
228 |
+ |
|
229 |
+ |
if (rijsq < rlistsq) then |
230 |
+ |
|
231 |
+ |
nlist = nlist + 1 |
232 |
+ |
|
233 |
+ |
if (nlist > neighborListSize) then |
234 |
+ |
call expandNeighborList(nlocal, listerror) |
235 |
+ |
if (listerror /= 0) then |
236 |
+ |
error = -1 |
237 |
+ |
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
238 |
+ |
return |
239 |
+ |
end if |
240 |
+ |
endif |
241 |
+ |
|
242 |
+ |
list(nlist) = j |
243 |
+ |
|
244 |
+ |
if (rijsq < rcutsq) then |
245 |
+ |
call do_pair(i, j, rijsq, d, do_pot, do_stress) |
246 |
+ |
endif |
247 |
+ |
endif |
248 |
+ |
enddo inner |
249 |
+ |
enddo |
250 |
|
|
251 |
< |
do i = 1, nrow |
446 |
< |
point(i) = nlist + 1 |
447 |
< |
#ifdef IS_MPI |
448 |
< |
Atype_i => identPtrListRow(i)%this |
449 |
< |
tag_i = tagRow(i) |
450 |
< |
#else |
451 |
< |
Atype_i => identPtrList(i)%this |
452 |
< |
j_start = i + 1 |
453 |
< |
#endif |
454 |
< |
|
455 |
< |
inner: do j = j_start, ncol |
456 |
< |
! Assign identity pointers and tags |
457 |
< |
#ifdef IS_MPI |
458 |
< |
Atype_j => identPtrListColumn(j)%this |
459 |
< |
|
460 |
< |
call get_interatomic_vector(i,j,qRow(:,i),qCol(:,j),& |
461 |
< |
rxij,ryij,rzij,rijsq,r) |
462 |
< |
!! For mpi, use newtons 3rd law when building neigbor list |
463 |
< |
!! Also check to see the particle i != j. |
464 |
< |
if (mpi_cycle_jLoop(i,j)) cycle inner: |
465 |
< |
|
466 |
< |
#else |
467 |
< |
Atype_j => identPtrList(j)%this |
468 |
< |
call get_interatomic_vector(i,j,q(:,i),q(:,j),& |
469 |
< |
rxij,ryij,rzij,rijsq,r) |
251 |
> |
point(nrow + 1) = nlist + 1 |
252 |
|
|
253 |
< |
#endif |
472 |
< |
|
473 |
< |
if (rijsq < rlistsq) then |
253 |
> |
else !! (of update_check) |
254 |
|
|
255 |
< |
nlist = nlist + 1 |
255 |
> |
! use the list to find the neighbors |
256 |
> |
do i = 1, nrow |
257 |
> |
JBEG = POINT(i) |
258 |
> |
JEND = POINT(i+1) - 1 |
259 |
> |
! check thiat molecule i has neighbors |
260 |
> |
if (jbeg .le. jend) then |
261 |
> |
|
262 |
> |
do jnab = jbeg, jend |
263 |
> |
j = list(jnab) |
264 |
|
|
265 |
< |
if (nlist > neighborListSize) then |
266 |
< |
call expandList(listerror) |
479 |
< |
if (listerror /= 0) then |
480 |
< |
FFerror = -1 |
481 |
< |
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
482 |
< |
return |
483 |
< |
end if |
484 |
< |
endif |
265 |
> |
call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) |
266 |
> |
call do_pair(i, j, rijsq, d, do_pot, do_stress) |
267 |
|
|
268 |
< |
list(nlist) = j |
269 |
< |
|
268 |
> |
enddo |
269 |
> |
endif |
270 |
> |
enddo |
271 |
> |
endif |
272 |
|
|
489 |
– |
if (rijsq < rcutsq) then |
490 |
– |
call do_pair(Atype_i,Atype_j,i,j,r,rxij,ryij,rzij) |
491 |
– |
endif |
492 |
– |
enddo inner |
493 |
– |
enddo |
494 |
– |
|
495 |
– |
#ifdef IS_MPI |
496 |
– |
point(nrow + 1) = nlist + 1 |
273 |
|
#else |
274 |
< |
point(natoms) = nlist + 1 |
275 |
< |
#endif |
276 |
< |
|
277 |
< |
else !! (update) |
278 |
< |
|
279 |
< |
! use the list to find the neighbors |
280 |
< |
do i = 1, nrow |
281 |
< |
JBEG = POINT(i) |
282 |
< |
JEND = POINT(i+1) - 1 |
283 |
< |
! check thiat molecule i has neighbors |
284 |
< |
if (jbeg .le. jend) then |
274 |
> |
|
275 |
> |
if (update_nlist) then |
276 |
> |
|
277 |
> |
! save current configuration, contruct neighbor list, |
278 |
> |
! and calculate forces |
279 |
> |
call saveNeighborList(q) |
280 |
> |
|
281 |
> |
neighborListSize = getNeighborListSize() |
282 |
> |
nlist = 0 |
283 |
> |
|
284 |
> |
do i = 1, natoms-1 |
285 |
> |
point(i) = nlist + 1 |
286 |
> |
|
287 |
> |
inner: do j = i+1, natoms |
288 |
> |
|
289 |
> |
if (skipThisPair(i,j)) cycle inner |
290 |
> |
|
291 |
> |
call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
292 |
> |
|
293 |
> |
if (rijsq < rlistsq) then |
294 |
> |
|
295 |
> |
nlist = nlist + 1 |
296 |
> |
|
297 |
> |
if (nlist > neighborListSize) then |
298 |
> |
call expandList(natoms, listerror) |
299 |
> |
if (listerror /= 0) then |
300 |
> |
error = -1 |
301 |
> |
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
302 |
> |
return |
303 |
> |
end if |
304 |
> |
endif |
305 |
> |
|
306 |
> |
list(nlist) = j |
307 |
> |
|
308 |
> |
if (rijsq < rcutsq) then |
309 |
> |
call do_pair(i, j, rijsq, d, do_pot, do_stress) |
310 |
> |
endif |
311 |
> |
endif |
312 |
> |
enddo inner |
313 |
> |
enddo |
314 |
> |
|
315 |
> |
point(natoms) = nlist + 1 |
316 |
> |
|
317 |
> |
else !! (update) |
318 |
> |
|
319 |
> |
! use the list to find the neighbors |
320 |
> |
do i = 1, natoms-1 |
321 |
> |
JBEG = POINT(i) |
322 |
> |
JEND = POINT(i+1) - 1 |
323 |
> |
! check thiat molecule i has neighbors |
324 |
> |
if (jbeg .le. jend) then |
325 |
> |
|
326 |
> |
do jnab = jbeg, jend |
327 |
> |
j = list(jnab) |
328 |
|
|
329 |
< |
#ifdef IS_MPI |
330 |
< |
ljAtype_i => identPtrListRow(i)%this |
512 |
< |
#else |
513 |
< |
ljAtype_i => identPtrList(i)%this |
514 |
< |
#endif |
515 |
< |
do jnab = jbeg, jend |
516 |
< |
j = list(jnab) |
517 |
< |
#ifdef IS_MPI |
518 |
< |
ljAtype_j = identPtrListColumn(j)%this |
519 |
< |
call get_interatomic_vector(i,j,qRow(:,i),qCol(:,j),& |
520 |
< |
rxij,ryij,rzij,rijsq,r) |
521 |
< |
|
522 |
< |
#else |
523 |
< |
ljAtype_j = identPtrList(j)%this |
524 |
< |
call get_interatomic_vector(i,j,q(:,i),q(:,j),& |
525 |
< |
rxij,ryij,rzij,rijsq,r) |
526 |
< |
#endif |
527 |
< |
call do_pair(i,j,r,rxij,ryij,rzij) |
528 |
< |
enddo |
529 |
< |
endif |
530 |
< |
enddo |
531 |
< |
endif |
532 |
< |
|
329 |
> |
call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
330 |
> |
call do_pair(i, j, rijsq, d, do_pot, do_stress) |
331 |
|
|
332 |
< |
|
332 |
> |
enddo |
333 |
> |
endif |
334 |
> |
enddo |
335 |
> |
endif |
336 |
> |
|
337 |
> |
#endif |
338 |
> |
|
339 |
> |
! phew, done with main loop. |
340 |
> |
|
341 |
|
#ifdef IS_MPI |
342 |
|
!!distribute forces |
343 |
< |
|
344 |
< |
call scatter(fRow,f,plan_row3d) |
345 |
< |
call scatter(fCol,fTemp,plan_col3d) |
540 |
< |
|
343 |
> |
|
344 |
> |
call scatter(f_Row,f,plan_row3d) |
345 |
> |
call scatter(f_Col,f_temp,plan_col3d) |
346 |
|
do i = 1,nlocal |
347 |
< |
f(1:3,i) = f(1:3,i) + fTemp(1:3,i) |
347 |
> |
f(1:3,i) = f(1:3,i) + f_temp(1:3,i) |
348 |
|
end do |
544 |
– |
|
545 |
– |
if (do_torque) then |
546 |
– |
call scatter(tRow,t,plan_row3d) |
547 |
– |
call scatter(tCol,tTemp,plan_col3d) |
349 |
|
|
350 |
+ |
if (FF_UsesDirectionalAtoms() .and. SimUsesDirectionalAtoms()) then |
351 |
+ |
call scatter(t_Row,t,plan_row3d) |
352 |
+ |
call scatter(t_Col,t_temp,plan_col3d) |
353 |
+ |
|
354 |
|
do i = 1,nlocal |
355 |
< |
t(1:3,i) = t(1:3,i) + tTemp(1:3,i) |
355 |
> |
t(1:3,i) = t(1:3,i) + t_temp(1:3,i) |
356 |
|
end do |
357 |
|
endif |
358 |
< |
|
358 |
> |
|
359 |
|
if (do_pot) then |
360 |
|
! scatter/gather pot_row into the members of my column |
361 |
< |
call scatter(eRow,eTemp,plan_row) |
361 |
> |
call scatter(pot_Row, pot_Temp, plan_row) |
362 |
|
|
363 |
|
! scatter/gather pot_local into all other procs |
364 |
|
! add resultant to get total pot |
365 |
|
do i = 1, nlocal |
366 |
< |
pe_local = pe_local + eTemp(i) |
366 |
> |
pot_local = pot_local + pot_Temp(i) |
367 |
|
enddo |
368 |
|
|
369 |
< |
eTemp = 0.0E0_DP |
370 |
< |
call scatter(eCol,eTemp,plan_col) |
369 |
> |
pot_Temp = 0.0_DP |
370 |
> |
|
371 |
> |
call scatter(pot_Col, pot_Temp, plan_col) |
372 |
|
do i = 1, nlocal |
373 |
< |
pe_local = pe_local + eTemp(i) |
373 |
> |
pot_local = pot_local + pot_Temp(i) |
374 |
|
enddo |
375 |
|
|
376 |
< |
pe = pe_local |
571 |
< |
endif |
572 |
< |
#else |
573 |
< |
! Copy local array into return array for c |
574 |
< |
f = fTemp |
575 |
< |
t = tTemp |
376 |
> |
endif |
377 |
|
#endif |
378 |
|
|
379 |
< |
potE = pe |
379 |
> |
if (FF_RequiresPostpairCalc() .and. SimRequiresPostpairCalc()) then |
380 |
> |
|
381 |
> |
if (FF_uses_RF .and. SimUsesRF()) then |
382 |
> |
|
383 |
> |
#ifdef IS_MPI |
384 |
> |
call scatter(rf_Row,rf,plan_row3d) |
385 |
> |
call scatter(rf_Col,rf_Temp,plan_col3d) |
386 |
> |
do i = 1,nlocal |
387 |
> |
rf(1:3,i) = rf(1:3,i) + rf_Temp(1:3,i) |
388 |
> |
end do |
389 |
> |
#endif |
390 |
> |
|
391 |
> |
do i = 1, getNlocal() |
392 |
|
|
393 |
< |
|
581 |
< |
if (do_stress) then |
393 |
> |
rfpot = 0.0_DP |
394 |
|
#ifdef IS_MPI |
395 |
< |
mpi_allreduce = (tau,tauTemp,9,mpi_double_precision,mpi_sum, & |
584 |
< |
mpi_comm_world,mpi_err) |
395 |
> |
me_i = atid_row(i) |
396 |
|
#else |
397 |
< |
tau = tauTemp |
398 |
< |
#endif |
397 |
> |
me_i = atid(i) |
398 |
> |
#endif |
399 |
> |
call getElementProperty(atypes, me_i, "is_DP", is_DP_i) |
400 |
> |
if ( is_DP_i ) then |
401 |
> |
call getElementProperty(atypes, me_i, "dipole_moment", mu_i) |
402 |
> |
!! The reaction field needs to include a self contribution |
403 |
> |
!! to the field: |
404 |
> |
call accumulate_self_rf(i, mu_i, u_l) |
405 |
> |
!! Get the reaction field contribution to the |
406 |
> |
!! potential and torques: |
407 |
> |
call reaction_field_final(i, mu_i, u_l, rfpot, t, do_pot) |
408 |
> |
#ifdef IS_MPI |
409 |
> |
pot_local = pot_local + rfpot |
410 |
> |
#else |
411 |
> |
pot = pot + rfpot |
412 |
> |
#endif |
413 |
> |
endif |
414 |
> |
enddo |
415 |
> |
endif |
416 |
|
endif |
417 |
|
|
590 |
– |
end subroutine do_force_loop |
418 |
|
|
419 |
+ |
#ifdef IS_MPI |
420 |
|
|
421 |
+ |
if (do_pot) then |
422 |
+ |
pot = pot_local |
423 |
+ |
!! we assume the c code will do the allreduce to get the total potential |
424 |
+ |
!! we could do it right here if we needed to... |
425 |
+ |
endif |
426 |
|
|
427 |
+ |
if (do_stress) then |
428 |
+ |
call mpi_allreduce(tau, tau_Temp,9,mpi_double_precision,mpi_sum, & |
429 |
+ |
mpi_comm_world,mpi_err) |
430 |
+ |
call mpi_allreduce(virial, virial_Temp,1,mpi_double_precision,mpi_sum, & |
431 |
+ |
mpi_comm_world,mpi_err) |
432 |
+ |
endif |
433 |
|
|
434 |
+ |
#else |
435 |
|
|
436 |
+ |
if (do_stress) then |
437 |
+ |
tau = tau_Temp |
438 |
+ |
virial = virial_Temp |
439 |
+ |
endif |
440 |
|
|
441 |
+ |
#endif |
442 |
+ |
|
443 |
+ |
end subroutine do_force_loop |
444 |
|
|
445 |
+ |
subroutine do_pair(i, j, rijsq, d, do_pot, do_stress) |
446 |
|
|
447 |
+ |
real( kind = dp ) :: pot |
448 |
+ |
real( kind = dp ), dimension(3,getNlocal()) :: u_l |
449 |
+ |
real (kind=dp), dimension(9,getNlocal()) :: A |
450 |
+ |
real (kind=dp), dimension(3,getNlocal()) :: f |
451 |
+ |
real (kind=dp), dimension(3,getNlocal()) :: t |
452 |
|
|
453 |
+ |
logical, intent(inout) :: do_pot, do_stress |
454 |
+ |
integer, intent(in) :: i, j |
455 |
+ |
real ( kind = dp ), intent(inout) :: rijsq |
456 |
+ |
real ( kind = dp ) :: r |
457 |
+ |
real ( kind = dp ), intent(inout) :: d(3) |
458 |
+ |
logical :: is_LJ_i, is_LJ_j |
459 |
+ |
logical :: is_DP_i, is_DP_j |
460 |
+ |
logical :: is_Sticky_i, is_Sticky_j |
461 |
+ |
integer :: me_i, me_j |
462 |
|
|
463 |
< |
!! Calculate any pre-force loop components and update nlist if necessary. |
464 |
< |
subroutine do_preForce(updateNlist) |
465 |
< |
logical, intent(inout) :: updateNlist |
463 |
> |
r = sqrt(rijsq) |
464 |
> |
|
465 |
> |
#ifdef IS_MPI |
466 |
|
|
467 |
+ |
me_i = atid_row(i) |
468 |
+ |
me_j = atid_col(j) |
469 |
|
|
470 |
+ |
#else |
471 |
|
|
472 |
< |
end subroutine do_preForce |
472 |
> |
me_i = atid(i) |
473 |
> |
me_j = atid(j) |
474 |
|
|
475 |
+ |
#endif |
476 |
|
|
477 |
|
|
478 |
+ |
if (FF_uses_LJ .and. SimUsesLJ()) then |
479 |
+ |
call getElementProperty(atypes, me_i, "is_LJ", is_LJ_i) |
480 |
+ |
call getElementProperty(atypes, me_j, "is_LJ", is_LJ_j) |
481 |
+ |
|
482 |
+ |
if ( is_LJ_i .and. is_LJ_j ) & |
483 |
+ |
call do_lj_pair(i, j, d, r, rijsq, pot, f, do_pot, do_stress) |
484 |
+ |
endif |
485 |
+ |
|
486 |
|
|
487 |
< |
|
488 |
< |
|
489 |
< |
|
615 |
< |
|
616 |
< |
|
617 |
< |
|
618 |
< |
|
619 |
< |
|
620 |
< |
|
621 |
< |
!! Calculate any post force loop components, i.e. reaction field, etc. |
622 |
< |
subroutine do_postForce() |
623 |
< |
|
624 |
< |
|
625 |
< |
|
626 |
< |
end subroutine do_postForce |
627 |
< |
|
628 |
< |
|
629 |
< |
|
630 |
< |
|
631 |
< |
|
632 |
< |
|
633 |
< |
|
634 |
< |
|
635 |
< |
|
636 |
< |
|
637 |
< |
|
638 |
< |
|
639 |
< |
|
640 |
< |
|
641 |
< |
|
642 |
< |
|
643 |
< |
|
644 |
< |
subroutine do_pair(atype_i,atype_j,i,j,r_ij,rx_ij,ry_ij,rz_ij) |
645 |
< |
type (atype ), pointer, intent(inout) :: atype_i |
646 |
< |
type (atype ), pointer, intent(inout) :: atype_j |
647 |
< |
integer :: i |
648 |
< |
integer :: j |
649 |
< |
real ( kind = dp ), intent(inout) :: rx_ij |
650 |
< |
real ( kind = dp ), intent(inout) :: ry_ij |
651 |
< |
real ( kind = dp ), intent(inout) :: rz_ij |
652 |
< |
|
653 |
< |
|
654 |
< |
real( kind = dp ) :: fx = 0.0_dp |
655 |
< |
real( kind = dp ) :: fy = 0.0_dp |
656 |
< |
real( kind = dp ) :: fz = 0.0_dp |
657 |
< |
|
658 |
< |
real( kind = dp ) :: drdx = 0.0_dp |
659 |
< |
real( kind = dp ) :: drdy = 0.0_dp |
660 |
< |
real( kind = dp ) :: drdz = 0.0_dp |
661 |
< |
|
662 |
< |
|
663 |
< |
|
664 |
< |
|
665 |
< |
|
666 |
< |
|
667 |
< |
call getLJForce(r,pot,dudr,ljAtype_i,ljAtype_j) |
487 |
> |
if (FF_uses_dipoles .and. SimUsesDipoles()) then |
488 |
> |
call getElementProperty(atypes, me_i, "is_DP", is_DP_i) |
489 |
> |
call getElementProperty(atypes, me_j, "is_DP", is_DP_j) |
490 |
|
|
491 |
< |
#ifdef IS_MPI |
492 |
< |
eRow(i) = eRow(i) + pot*0.5 |
493 |
< |
eCol(i) = eCol(i) + pot*0.5 |
494 |
< |
#else |
495 |
< |
pe = pe + pot |
674 |
< |
#endif |
491 |
> |
if ( is_DP_i .and. is_DP_j ) then |
492 |
> |
|
493 |
> |
call do_dipole_pair(i, j, d, r, pot, u_l, f, t, do_pot, do_stress) |
494 |
> |
|
495 |
> |
if (FF_uses_RF .and. SimUsesRF()) then |
496 |
|
|
497 |
< |
drdx = -rxij / r |
498 |
< |
drdy = -ryij / r |
499 |
< |
drdz = -rzij / r |
500 |
< |
|
501 |
< |
fx = dudr * drdx |
502 |
< |
fy = dudr * drdy |
503 |
< |
fz = dudr * drdz |
497 |
> |
call accumulate_rf(i, j, r, u_l) |
498 |
> |
call rf_correct_forces(i, j, d, r, u_l, f, do_stress) |
499 |
> |
|
500 |
> |
endif |
501 |
> |
|
502 |
> |
endif |
503 |
> |
endif |
504 |
|
|
505 |
+ |
if (FF_uses_Sticky .and. SimUsesSticky()) then |
506 |
|
|
507 |
< |
|
508 |
< |
|
509 |
< |
|
510 |
< |
|
511 |
< |
|
512 |
< |
#ifdef IS_MPI |
513 |
< |
fCol(1,j) = fCol(1,j) - fx |
514 |
< |
fCol(2,j) = fCol(2,j) - fy |
515 |
< |
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 |
705 |
< |
#endif |
706 |
< |
|
707 |
< |
if (do_stress) then |
708 |
< |
tauTemp(1) = tauTemp(1) + fx * rxij |
709 |
< |
tauTemp(2) = tauTemp(2) + fx * ryij |
710 |
< |
tauTemp(3) = tauTemp(3) + fx * rzij |
711 |
< |
tauTemp(4) = tauTemp(4) + fy * rxij |
712 |
< |
tauTemp(5) = tauTemp(5) + fy * ryij |
713 |
< |
tauTemp(6) = tauTemp(6) + fy * rzij |
714 |
< |
tauTemp(7) = tauTemp(7) + fz * rxij |
715 |
< |
tauTemp(8) = tauTemp(8) + fz * ryij |
716 |
< |
tauTemp(9) = tauTemp(9) + fz * rzij |
717 |
< |
endif |
718 |
< |
|
719 |
< |
|
720 |
< |
|
507 |
> |
call getElementProperty(atypes, me_i, "is_Sticky", is_Sticky_i) |
508 |
> |
call getElementProperty(atypes, me_j, "is_Sticky", is_Sticky_j) |
509 |
> |
|
510 |
> |
if ( is_Sticky_i .and. is_Sticky_j ) then |
511 |
> |
call do_sticky_pair(i, j, d, r, rijsq, A, pot, f, t, & |
512 |
> |
do_pot, do_stress) |
513 |
> |
endif |
514 |
> |
endif |
515 |
> |
|
516 |
|
end subroutine do_pair |
517 |
|
|
518 |
|
|
519 |
< |
|
520 |
< |
|
726 |
< |
|
727 |
< |
|
728 |
< |
|
729 |
< |
|
730 |
< |
|
731 |
< |
|
732 |
< |
|
733 |
< |
|
734 |
< |
|
735 |
< |
|
736 |
< |
|
737 |
< |
|
738 |
< |
subroutine get_interatomic_vector(q_i,q_j,rx_ij,ry_ij,rz_ij,r_sq,r_ij) |
739 |
< |
!---------------- Arguments------------------------------- |
740 |
< |
!! index i |
741 |
< |
|
742 |
< |
!! Position array |
519 |
> |
subroutine get_interatomic_vector(q_i, q_j, d, r_sq) |
520 |
> |
|
521 |
|
real (kind = dp), dimension(3) :: q_i |
522 |
|
real (kind = dp), dimension(3) :: q_j |
745 |
– |
!! x component of vector between i and j |
746 |
– |
real ( kind = dp ), intent(out) :: rx_ij |
747 |
– |
!! y component of vector between i and j |
748 |
– |
real ( kind = dp ), intent(out) :: ry_ij |
749 |
– |
!! z component of vector between i and j |
750 |
– |
real ( kind = dp ), intent(out) :: rz_ij |
751 |
– |
!! magnitude of r squared |
523 |
|
real ( kind = dp ), intent(out) :: r_sq |
753 |
– |
!! magnitude of vector r between atoms i and j. |
754 |
– |
real ( kind = dp ), intent(out) :: r_ij |
755 |
– |
!! wrap into periodic box. |
756 |
– |
logical, intent(in) :: wrap |
757 |
– |
|
758 |
– |
!--------------- Local Variables--------------------------- |
759 |
– |
!! Distance between i and j |
524 |
|
real( kind = dp ) :: d(3) |
761 |
– |
!---------------- END DECLARATIONS------------------------- |
525 |
|
|
763 |
– |
|
764 |
– |
! Find distance between i and j |
526 |
|
d(1:3) = q_i(1:3) - q_j(1:3) |
766 |
– |
|
767 |
– |
! Wrap back into periodic box if necessary |
768 |
– |
if ( wrap ) then |
769 |
– |
d(1:3) = d(1:3) - thisSim%box(1:3) * sign(1.0_dp,thisSim%box(1:3)) * & |
770 |
– |
int(abs(d(1:3)/thisSim%box(1:3) + 0.5_dp) |
771 |
– |
end if |
527 |
|
|
528 |
< |
! Find Magnitude of the vector |
528 |
> |
! Wrap back into periodic box if necessary |
529 |
> |
if ( SimUsesPBC() ) then |
530 |
> |
d(1:3) = d(1:3) - box(1:3) * sign(1.0_dp,box(1:3)) * & |
531 |
> |
int(abs(d(1:3)/box(1:3) + 0.5_dp)) |
532 |
> |
endif |
533 |
> |
|
534 |
|
r_sq = dot_product(d,d) |
535 |
< |
r_ij = sqrt(r_sq) |
776 |
< |
|
777 |
< |
! Set each component for force calculation |
778 |
< |
rx_ij = d(1) |
779 |
< |
ry_ij = d(2) |
780 |
< |
rz_ij = d(3) |
781 |
< |
|
782 |
< |
|
535 |
> |
|
536 |
|
end subroutine get_interatomic_vector |
537 |
|
|
538 |
< |
subroutine zero_module_variables() |
538 |
> |
subroutine check_initialization(error) |
539 |
> |
integer, intent(out) :: error |
540 |
> |
|
541 |
> |
error = 0 |
542 |
> |
! Make sure we are properly initialized. |
543 |
> |
if (.not. do_forces_initialized) then |
544 |
> |
write(default_error,*) "ERROR: do_Forces has not been initialized!" |
545 |
> |
error = -1 |
546 |
> |
return |
547 |
> |
endif |
548 |
|
|
549 |
< |
#ifndef IS_MPI |
549 |
> |
#ifdef IS_MPI |
550 |
> |
if (.not. isMPISimSet()) then |
551 |
> |
write(default_error,*) "ERROR: mpiSimulation has not been initialized!" |
552 |
> |
error = -1 |
553 |
> |
return |
554 |
> |
endif |
555 |
> |
#endif |
556 |
> |
|
557 |
> |
return |
558 |
> |
end subroutine check_initialization |
559 |
|
|
560 |
< |
pe = 0.0E0_DP |
561 |
< |
tauTemp = 0.0_dp |
791 |
< |
fTemp = 0.0_dp |
792 |
< |
tTemp = 0.0_dp |
793 |
< |
#else |
794 |
< |
qRow = 0.0_dp |
795 |
< |
qCol = 0.0_dp |
560 |
> |
|
561 |
> |
subroutine zero_work_arrays() |
562 |
|
|
563 |
< |
muRow = 0.0_dp |
564 |
< |
muCol = 0.0_dp |
563 |
> |
#ifdef IS_MPI |
564 |
> |
|
565 |
> |
q_Row = 0.0_dp |
566 |
> |
q_Col = 0.0_dp |
567 |
|
|
568 |
< |
u_lRow = 0.0_dp |
569 |
< |
u_lCol = 0.0_dp |
568 |
> |
u_l_Row = 0.0_dp |
569 |
> |
u_l_Col = 0.0_dp |
570 |
|
|
571 |
< |
ARow = 0.0_dp |
572 |
< |
ACol = 0.0_dp |
571 |
> |
A_Row = 0.0_dp |
572 |
> |
A_Col = 0.0_dp |
573 |
|
|
574 |
< |
fRow = 0.0_dp |
575 |
< |
fCol = 0.0_dp |
576 |
< |
|
577 |
< |
|
578 |
< |
tRow = 0.0_dp |
579 |
< |
tCol = 0.0_dp |
574 |
> |
f_Row = 0.0_dp |
575 |
> |
f_Col = 0.0_dp |
576 |
> |
f_Temp = 0.0_dp |
577 |
> |
|
578 |
> |
t_Row = 0.0_dp |
579 |
> |
t_Col = 0.0_dp |
580 |
> |
t_Temp = 0.0_dp |
581 |
|
|
582 |
< |
|
582 |
> |
pot_Row = 0.0_dp |
583 |
> |
pot_Col = 0.0_dp |
584 |
> |
pot_Temp = 0.0_dp |
585 |
|
|
586 |
< |
eRow = 0.0_dp |
587 |
< |
eCol = 0.0_dp |
588 |
< |
eTemp = 0.0_dp |
586 |
> |
rf_Row = 0.0_dp |
587 |
> |
rf_Col = 0.0_dp |
588 |
> |
rf_Temp = 0.0_dp |
589 |
> |
|
590 |
|
#endif |
591 |
|
|
592 |
< |
end subroutine zero_module_variables |
592 |
> |
rf = 0.0_dp |
593 |
> |
tau_Temp = 0.0_dp |
594 |
> |
virial_Temp = 0.0_dp |
595 |
> |
|
596 |
> |
end subroutine zero_work_arrays |
597 |
> |
|
598 |
> |
function skipThisPair(atom1, atom2) result(skip_it) |
599 |
> |
|
600 |
> |
integer, intent(in) :: atom1 |
601 |
> |
integer, intent(in), optional :: atom2 |
602 |
> |
logical :: skip_it |
603 |
> |
integer :: unique_id_1, unique_id_2 |
604 |
> |
integer :: i |
605 |
|
|
606 |
< |
#ifdef IS_MPI |
823 |
< |
!! Function to properly build neighbor lists in MPI using newtons 3rd law. |
824 |
< |
!! We don't want 2 processors doing the same i j pair twice. |
825 |
< |
!! Also checks to see if i and j are the same particle. |
826 |
< |
function mpi_cycle_jLoop(i,j) result(do_cycle) |
827 |
< |
!--------------- Arguments-------------------------- |
828 |
< |
! Index i |
829 |
< |
integer,intent(in) :: i |
830 |
< |
! Index j |
831 |
< |
integer,intent(in) :: j |
832 |
< |
! Result do_cycle |
833 |
< |
logical :: do_cycle |
834 |
< |
!--------------- Local variables-------------------- |
835 |
< |
integer :: tag_i |
836 |
< |
integer :: tag_j |
837 |
< |
!--------------- END DECLARATIONS------------------ |
838 |
< |
tag_i = tagRow(i) |
839 |
< |
tag_j = tagColumn(j) |
606 |
> |
skip_it = .false. |
607 |
|
|
608 |
< |
do_cycle = .false. |
609 |
< |
|
610 |
< |
if (tag_i == tag_j) then |
611 |
< |
do_cycle = .true. |
608 |
> |
!! there are a number of reasons to skip a pair or a particle |
609 |
> |
!! mostly we do this to exclude atoms who are involved in short |
610 |
> |
!! range interactions (bonds, bends, torsions), but we also need |
611 |
> |
!! to exclude some overcounted interactions that result from |
612 |
> |
!! the parallel decomposition |
613 |
> |
|
614 |
> |
#ifdef IS_MPI |
615 |
> |
!! in MPI, we have to look up the unique IDs for each atom |
616 |
> |
unique_id_1 = tagRow(atom1) |
617 |
> |
#else |
618 |
> |
!! in the normal loop, the atom numbers are unique |
619 |
> |
unique_id_1 = atom1 |
620 |
> |
#endif |
621 |
> |
|
622 |
> |
!! We were called with only one atom, so just check the global exclude |
623 |
> |
!! list for this atom |
624 |
> |
if (.not. present(atom2)) then |
625 |
> |
do i = 1, nExcludes_global |
626 |
> |
if (excludesGlobal(i) == unique_id_1) then |
627 |
> |
skip_it = .true. |
628 |
> |
return |
629 |
> |
end if |
630 |
> |
end do |
631 |
> |
return |
632 |
> |
end if |
633 |
> |
|
634 |
> |
#ifdef IS_MPI |
635 |
> |
unique_id_2 = tagColumn(atom2) |
636 |
> |
#else |
637 |
> |
unique_id_2 = atom2 |
638 |
> |
#endif |
639 |
> |
|
640 |
> |
#ifdef IS_MPI |
641 |
> |
!! this situation should only arise in MPI simulations |
642 |
> |
if (unique_id_1 == unique_id_2) then |
643 |
> |
skip_it = .true. |
644 |
|
return |
645 |
|
end if |
646 |
< |
|
647 |
< |
if (tag_i < tag_j) then |
648 |
< |
if (mod(tag_i + tag_j,2) == 0) do_cycle = .true. |
646 |
> |
|
647 |
> |
!! this prevents us from doing the pair on multiple processors |
648 |
> |
if (unique_id_1 < unique_id_2) then |
649 |
> |
if (mod(unique_id_1 + unique_id_2,2) == 0) skip_it = .true. |
650 |
|
return |
651 |
|
else |
652 |
< |
if (mod(tag_i + tag_j,2) == 1) do_cycle = .true. |
652 |
> |
if (mod(unique_id_1 + unique_id_2,2) == 1) skip_it = .true. |
653 |
|
endif |
854 |
– |
end function mpi_cycle_jLoop |
654 |
|
#endif |
655 |
|
|
656 |
+ |
!! the rest of these situations can happen in all simulations: |
657 |
+ |
do i = 1, nExcludes_global |
658 |
+ |
if ((excludesGlobal(i) == unique_id_1) .or. & |
659 |
+ |
(excludesGlobal(i) == unique_id_2)) then |
660 |
+ |
skip_it = .true. |
661 |
+ |
return |
662 |
+ |
endif |
663 |
+ |
enddo |
664 |
+ |
|
665 |
+ |
do i = 1, nExcludes_local |
666 |
+ |
if (excludesLocal(1,i) == unique_id_1) then |
667 |
+ |
if (excludesLocal(2,i) == unique_id_2) then |
668 |
+ |
skip_it = .true. |
669 |
+ |
return |
670 |
+ |
endif |
671 |
+ |
else |
672 |
+ |
if (excludesLocal(1,i) == unique_id_2) then |
673 |
+ |
if (excludesLocal(2,i) == unique_id_1) then |
674 |
+ |
skip_it = .true. |
675 |
+ |
return |
676 |
+ |
endif |
677 |
+ |
endif |
678 |
+ |
endif |
679 |
+ |
end do |
680 |
+ |
|
681 |
+ |
return |
682 |
+ |
end function skipThisPair |
683 |
+ |
|
684 |
+ |
function FF_UsesDirectionalAtoms() result(doesit) |
685 |
+ |
logical :: doesit |
686 |
+ |
doesit = FF_uses_dipoles .or. FF_uses_sticky .or. & |
687 |
+ |
FF_uses_GB .or. FF_uses_RF |
688 |
+ |
end function FF_UsesDirectionalAtoms |
689 |
+ |
|
690 |
+ |
function FF_RequiresPrepairCalc() result(doesit) |
691 |
+ |
logical :: doesit |
692 |
+ |
doesit = FF_uses_EAM |
693 |
+ |
end function FF_RequiresPrepairCalc |
694 |
+ |
|
695 |
+ |
function FF_RequiresPostpairCalc() result(doesit) |
696 |
+ |
logical :: doesit |
697 |
+ |
doesit = FF_uses_RF |
698 |
+ |
end function FF_RequiresPostpairCalc |
699 |
+ |
|
700 |
|
end module do_Forces |