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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 1.4 2003-03-06 22:08:29 gezelter Exp $, $Date: 2003-03-06 22:08:29 $, $Name: not supported by cvs2svn $, $Revision: 1.4 $ |
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!! @version $Id: do_Forces.F90,v 1.10 2003-03-11 17:46:18 gezelter Exp $, $Date: 2003-03-11 17:46:18 $, $Name: not supported by cvs2svn $, $Revision: 1.10 $ |
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module do_Forces |
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use simulation |
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use definitions |
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use generic_atypes |
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use forceGlobals |
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use atype_typedefs |
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use neighborLists |
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use lj_FF |
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use lj |
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use sticky_FF |
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use dp_FF |
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use dipole_dipole |
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use gb_FF |
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#ifdef IS_MPI |
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implicit none |
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PRIVATE |
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!! Number of lj_atypes in lj_atype_list |
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integer, save :: n_atypes = 0 |
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public :: do_force_loop |
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|
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!! Global list of lj atypes in simulation |
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type (atype), pointer :: ListHead => null() |
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type (atype), pointer :: ListTail => null() |
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logical, save :: firstTime = .True. |
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!! Atype identity pointer lists |
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#ifdef IS_MPI |
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!! Row lj_atype pointer list |
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type (identPtrList), dimension(:), pointer :: identPtrListRow => null() |
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!! Column lj_atype pointer list |
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type (identPtrList), dimension(:), pointer :: identPtrListColumn => null() |
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#else |
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type(identPtrList ), dimension(:), pointer :: identPtrList => null() |
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#endif |
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|
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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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real(kind = dp), dimension(9,getNrow(plan_row)) :: ARow = 0.0_dp |
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real(kind = dp), dimension(9,getNcol(plan_col)) :: ACol = 0.0_dp |
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real(kind = dp), dimension(3,getNrow(plan_row)) :: fRow = 0.0_dp |
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real(kind = dp), dimension(3,getNcol(plan_col)) :: fCol = 0.0_dp |
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real(kind = dp), dimension(3,getNlocal()) :: fTemp1 = 0.0_dp |
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real(kind = dp), dimension(3,getNlocal()) :: tTemp1 = 0.0_dp |
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real(kind = dp), dimension(3,getNlocal()) :: fTemp2 = 0.0_dp |
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real(kind = dp), dimension(3,getNlocal()) :: tTemp2 = 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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|
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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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real(kind = dp), dimension(3,getNrow(plan_row)) :: rflRow = 0.0_dp |
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real(kind = dp), dimension(3,getNcol(plan_col)) :: rflCol = 0.0_dp |
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real(kind = dp), dimension(3,getNlocal()) :: rflTemp = 0.0_dp |
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real(kind = dp), dimension(getNrow(plan_row)) :: eRow = 0.0_dp |
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real(kind = dp), dimension(getNcol(plan_col)) :: eCol = 0.0_dp |
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|
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real(kind = dp), dimension(getNlocal()) :: eTemp = 0.0_dp |
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#endif |
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real(kind = dp) :: pe = 0.0_dp |
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real(kind = dp), dimension(3,natoms) :: fTemp = 0.0_dp |
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real(kind = dp), dimension(3,natoms) :: tTemp = 0.0_dp |
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real(kind = dp), dimension(3,natoms) :: rflTemp = 0.0_dp |
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real(kind = dp), dimension(9) :: tauTemp = 0.0_dp |
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logical :: do_preForce = .false. |
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logical :: do_postForce = .false. |
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!! Public methods and data |
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public :: new_atype |
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public :: do_forceLoop |
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public :: init_FF |
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contains |
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!! Adds a new lj_atype to the list. |
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subroutine new_atype(ident,mass,epsilon,sigma, & |
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is_LJ,is_Sticky,is_DP,is_GB,w0,v0,dipoleMoment,status) |
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real( kind = dp ), intent(in) :: mass |
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real( kind = dp ), intent(in) :: epsilon |
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real( kind = dp ), intent(in) :: sigma |
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real( kind = dp ), intent(in) :: w0 |
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real( kind = dp ), intent(in) :: v0 |
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real( kind = dp ), intent(in) :: dipoleMoment |
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|
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integer, intent(in) :: ident |
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integer, intent(out) :: status |
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integer, intent(in) :: is_Sticky |
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integer, intent(in) :: is_DP |
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integer, intent(in) :: is_GB |
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integer, intent(in) :: is_LJ |
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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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! allocate a new atype |
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allocate(the_new_atype,stat=alloc_error) |
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if (alloc_error /= 0 ) then |
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status = -1 |
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return |
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end if |
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|
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! assign our new atype information |
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the_new_atype%mass = mass |
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the_new_atype%epsilon = epsilon |
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the_new_atype%sigma = sigma |
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the_new_atype%sigma2 = sigma * sigma |
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the_new_atype%sigma6 = the_new_atype%sigma2 * the_new_atype%sigma2 & |
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* the_new_atype%sigma2 |
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the_new_atype%w0 = w0 |
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the_new_atype%v0 = v0 |
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the_new_atype%dipoleMoment = dipoleMoment |
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! assume that this atype will be successfully added |
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the_new_atype%atype_ident = ident |
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the_new_atype%atype_number = n_lj_atypes + 1 |
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if ( is_Sticky /= 0 ) the_new_atype%is_Sticky = .true. |
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if ( is_GB /= 0 ) the_new_atype%is_GB = .true. |
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if ( is_LJ /= 0 ) the_new_atype%is_LJ = .true. |
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if ( is_DP /= 0 ) the_new_atype%is_DP = .true. |
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|
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call add_atype(the_new_atype,ListHead,ListTail,err_stat) |
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if (err_stat /= 0 ) then |
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status = -1 |
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return |
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endif |
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n_atypes = n_atypes + 1 |
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end subroutine new_atype |
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subroutine init_FF(nComponents,ident, status) |
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!! Number of components in ident array |
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integer, intent(inout) :: nComponents |
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!! Array of identities nComponents long corresponding to |
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!! ljatype ident. |
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integer, dimension(nComponents),intent(inout) :: ident |
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!! Result status, success = 0, error = -1 |
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integer, intent(out) :: Status |
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integer :: alloc_stat |
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integer :: thisStat |
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integer :: i |
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integer :: myNode |
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#ifdef IS_MPI |
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integer, allocatable, dimension(:) :: identRow |
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integer, allocatable, dimension(:) :: identCol |
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integer :: nrow |
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integer :: ncol |
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#endif |
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status = 0 |
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!! if were're not in MPI, we just update ljatypePtrList |
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#ifndef IS_MPI |
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call create_IdentPtrlst(ident,ListHead,identPtrList,thisStat) |
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if ( thisStat /= 0 ) then |
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status = -1 |
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return |
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endif |
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! if were're in MPI, we also have to worry about row and col lists |
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#else |
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! We can only set up forces if mpiSimulation has been setup. |
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if (.not. isMPISimSet()) then |
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write(default_error,*) "MPI is not set" |
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status = -1 |
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return |
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endif |
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nrow = getNrow(plan_row) |
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ncol = getNcol(plan_col) |
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mynode = getMyNode() |
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!! Allocate temperary arrays to hold gather information |
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allocate(identRow(nrow),stat=alloc_stat) |
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if (alloc_stat /= 0 ) then |
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status = -1 |
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return |
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endif |
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|
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allocate(identCol(ncol),stat=alloc_stat) |
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if (alloc_stat /= 0 ) then |
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status = -1 |
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return |
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endif |
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|
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!! Gather idents into row and column idents |
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call gather(ident,identRow,plan_row) |
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call gather(ident,identCol,plan_col) |
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!! Create row and col pointer lists |
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call create_IdentPtrlst(identRow,ListHead,identPtrListRow,thisStat) |
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if (thisStat /= 0 ) then |
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status = -1 |
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return |
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endif |
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|
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call create_IdentPtrlst(identCol,ListHead,identPtrListColumn,thisStat) |
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if (thisStat /= 0 ) then |
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status = -1 |
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return |
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endif |
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|
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!! free temporary ident arrays |
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if (allocated(identCol)) then |
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deallocate(identCol) |
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end if |
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if (allocated(identCol)) then |
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deallocate(identRow) |
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endif |
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#endif |
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call initForce_Modules(thisStat) |
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if (thisStat /= 0) then |
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status = -1 |
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return |
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endif |
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!! Create neighbor lists |
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call expandList(thisStat) |
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if (thisStat /= 0) then |
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status = -1 |
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return |
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endif |
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isFFinit = .true. |
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end subroutine init_FF |
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subroutine initForce_Modules(thisStat) |
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integer, intent(out) :: thisStat |
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integer :: my_status |
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|
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thisStat = 0 |
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call init_lj_FF(ListHead,my_status) |
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if (my_status /= 0) then |
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thisStat = -1 |
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return |
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end if |
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|
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end subroutine initForce_Modules |
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!! FORCE routine Calculates Lennard Jones forces. |
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!! Does force loop over i,j pairs. Calls do_pair to calculates forces. |
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!-------------------------------------------------------------> |
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subroutine do_force_loop(q,A,mu,u_l,f,t,tau,potE,do_pot,FFerror) |
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!! Position array provided by C, dimensioned by getNlocal |
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real( kind = DP ) :: rx_ij, ry_ij, rz_ij, rijsq |
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real( kind = DP ) :: rlistsq, rcutsq,rlist,rcut |
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real( kind = DP ) :: dielectric = 0.0_dp |
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! a rig that need to be fixed. |
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#ifdef IS_MPI |
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! communicate MPI positions |
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#ifdef IS_MPI |
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< |
call gather(q,qRow,plan_row3d) |
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< |
call gather(q,qCol,plan_col3d) |
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> |
call gather(q,q_Row,plan_row3d) |
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> |
call gather(q,q_Col,plan_col3d) |
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|
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< |
call gather(mu,muRow,plan_row3d) |
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< |
call gather(mu,muCol,plan_col3d) |
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> |
call gather(u_l,u_l_Row,plan_row3d) |
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> |
call gather(u_l,u_l_Col,plan_col3d) |
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|
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< |
call gather(u_l,u_lRow,plan_row3d) |
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call gather(u_l,u_lCol,plan_col3d) |
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< |
|
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call gather(A,ARow,plan_row_rotation) |
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< |
call gather(A,ACol,plan_col_rotation) |
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> |
call gather(A,A_Row,plan_row_rotation) |
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> |
call gather(A,A_Col,plan_col_rotation) |
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#endif |
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inner: do j = 1, ncol |
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Atype_j => identPtrListColumn(j)%this |
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|
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< |
call get_interatomic_vector(i,j,qRow(:,i),qCol(:,j),& |
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> |
call get_interatomic_vector(i,j,q_Row(:,i),q_Col(:,j),& |
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rxij,ryij,rzij,rijsq,r) |
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! skip the loop if the atoms are identical |
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do jnab = jbeg, jend |
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j = list(jnab) |
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Atype_j = identPtrListColumn(j)%this |
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< |
call get_interatomic_vector(i,j,qRow(:,i),qCol(:,j),& |
| 224 |
> |
call get_interatomic_vector(i,j,q_Row(:,i),q_Col(:,j),& |
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rxij,ryij,rzij,rijsq,r) |
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call do_pair(Atype_i,Atype_j,i,j,r,rxij,ryij,rzij) |
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#endif |
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|
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– |
|
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#ifdef IS_MPI |
| 335 |
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!!distribute forces |
| 336 |
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|
| 337 |
< |
call scatter(fRow,fTemp1,plan_row3d) |
| 338 |
< |
call scatter(fCol,fTemp2,plan_col3d) |
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< |
|
| 615 |
< |
|
| 337 |
> |
call scatter(f_Row,f,plan_row3d) |
| 338 |
> |
call scatter(f_Col,f_temp,plan_col3d) |
| 339 |
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do i = 1,nlocal |
| 340 |
< |
fTemp(1:3,i) = fTemp1(1:3,i) + fTemp2(1:3,i) |
| 340 |
> |
f(1:3,i) = f(1:3,i) + f_temp(1:3,i) |
| 341 |
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end do |
| 342 |
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|
| 343 |
< |
if (do_torque) then |
| 344 |
< |
call scatter(tRow,tTemp1,plan_row3d) |
| 345 |
< |
call scatter(tCol,tTemp2,plan_col3d) |
| 343 |
> |
if (doTorque()) then |
| 344 |
> |
call scatter(t_Row,t,plan_row3d) |
| 345 |
> |
call scatter(t_Col,t_temp,plan_col3d) |
| 346 |
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|
| 347 |
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do i = 1,nlocal |
| 348 |
< |
tTemp(1:3,i) = tTemp1(1:3,i) + tTemp2(1:3,i) |
| 348 |
> |
t(1:3,i) = t(1:3,i) + t_temp(1:3,i) |
| 349 |
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end do |
| 350 |
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endif |
| 351 |
< |
|
| 351 |
> |
|
| 352 |
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if (do_pot) then |
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! scatter/gather pot_row into the members of my column |
| 354 |
< |
call scatter(eRow,eTemp,plan_row) |
| 354 |
> |
call scatter(pot_Row, pot_Temp, plan_row) |
| 355 |
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|
| 356 |
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! scatter/gather pot_local into all other procs |
| 357 |
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! add resultant to get total pot |
| 358 |
|
do i = 1, nlocal |
| 359 |
< |
pe_local = pe_local + eTemp(i) |
| 359 |
> |
pot_local = pot_local + pot_Temp(i) |
| 360 |
|
enddo |
| 361 |
|
|
| 362 |
< |
eTemp = 0.0E0_DP |
| 363 |
< |
call scatter(eCol,eTemp,plan_col) |
| 362 |
> |
pot_Temp = 0.0_DP |
| 363 |
> |
|
| 364 |
> |
call scatter(pot_Col, pot_Temp, plan_col) |
| 365 |
|
do i = 1, nlocal |
| 366 |
< |
pe_local = pe_local + eTemp(i) |
| 366 |
> |
pot_local = pot_local + pot_Temp(i) |
| 367 |
|
enddo |
| 368 |
|
|
| 369 |
< |
pe = pe_local |
| 369 |
> |
pot = pot_local |
| 370 |
|
endif |
| 647 |
– |
#else |
| 648 |
– |
! Copy local array into return array for c |
| 649 |
– |
f = f+fTemp |
| 650 |
– |
t = t+tTemp |
| 651 |
– |
#endif |
| 371 |
|
|
| 372 |
< |
potE = pe |
| 372 |
> |
if (doStress()) then |
| 373 |
> |
mpi_allreduce(tau, tau_Temp,9,mpi_double_precision,mpi_sum, & |
| 374 |
> |
mpi_comm_world,mpi_err) |
| 375 |
> |
mpi_allreduce(virial, virial_Temp,1,mpi_double_precision,mpi_sum, & |
| 376 |
> |
mpi_comm_world,mpi_err) |
| 377 |
> |
endif |
| 378 |
|
|
| 379 |
+ |
#endif |
| 380 |
|
|
| 381 |
< |
if (do_stress) then |
| 382 |
< |
#ifdef IS_MPI |
| 383 |
< |
mpi_allreduce = (tau,tauTemp,9,mpi_double_precision,mpi_sum, & |
| 659 |
< |
mpi_comm_world,mpi_err) |
| 660 |
< |
#else |
| 661 |
< |
tau = tauTemp |
| 662 |
< |
#endif |
| 381 |
> |
if (doStress()) then |
| 382 |
> |
tau = tau_Temp |
| 383 |
> |
virial = virial_Temp |
| 384 |
|
endif |
| 385 |
|
|
| 386 |
|
end subroutine do_force_loop |
| 387 |
|
|
| 388 |
|
|
| 668 |
– |
|
| 669 |
– |
|
| 670 |
– |
|
| 671 |
– |
|
| 672 |
– |
|
| 673 |
– |
|
| 674 |
– |
|
| 675 |
– |
|
| 389 |
|
!! Calculate any pre-force loop components and update nlist if necessary. |
| 390 |
|
subroutine do_preForce(updateNlist) |
| 391 |
|
logical, intent(inout) :: updateNlist |
| 448 |
|
real( kind = dp ) :: drdz = 0.0_dp |
| 449 |
|
|
| 450 |
|
|
| 451 |
+ |
#ifdef IS_MPI |
| 452 |
+ |
|
| 453 |
|
if (Atype_i%is_LJ .and. Atype_j%is_LJ) then |
| 454 |
< |
call getLJForce(r,pot,dudr,ljAtype_i,ljAtype_j,fx,fy,fz) |
| 454 |
> |
call do_lj_pair(i, j, atype_i, atype_j, rx_ij, ry_ij, rz_ij, r_ij, & |
| 455 |
> |
pot, f) |
| 456 |
|
endif |
| 457 |
|
|
| 458 |
|
if (Atype_i%is_dp .and. Atype_j%is_dp) then |
| 459 |
|
|
| 460 |
< |
#ifdef IS_MPI |
| 461 |
< |
call dipole_dipole(i, j, atype_i, atype_j, rx_ij, ry_ij, rz_ij, r_ij, & |
| 746 |
< |
ulRow(:,i), ulCol(:,j), rt, rrf, pot) |
| 747 |
< |
#else |
| 748 |
< |
call dipole_dipole(i, j, atype_i, atype_j, rx_ij, ry_ij, rz_ij, r_ij, & |
| 749 |
< |
ul(:,i), ul(:,j), rt, rrf, pot) |
| 750 |
< |
#endif |
| 460 |
> |
call do_dipole_pair(i, j, atype_i, atype_j, rx_ij, ry_ij, rz_ij, r_ij, & |
| 461 |
> |
pot, u_l, f, t) |
| 462 |
|
|
| 463 |
|
if (do_reaction_field) then |
| 464 |
< |
#ifdef IS_MPI |
| 754 |
< |
call accumulate_rf(i, j, r_ij, rflRow(:,i), rflCol(:j), & |
| 755 |
< |
ulRow(:i), ulCol(:,j), rt, rrf) |
| 756 |
< |
#else |
| 757 |
< |
call accumulate_rf(i, j, r_ij, rfl(:,i), rfl(:j), & |
| 758 |
< |
ul(:,i), ul(:,j), rt, rrf) |
| 759 |
< |
#endif |
| 464 |
> |
call accumulate_rf(i, j, r_ij, rt, rrf) |
| 465 |
|
endif |
| 466 |
|
|
| 467 |
+ |
endif |
| 468 |
|
|
| 763 |
– |
endif |
| 764 |
– |
|
| 469 |
|
if (Atype_i%is_sticky .and. Atype_j%is_sticky) then |
| 470 |
< |
call getstickyforce(r,pot,dudr,ljAtype_i,ljAtype_j) |
| 470 |
> |
call getstickyforce(r, pot, dudr, Atype_i, Atype_j) |
| 471 |
|
endif |
| 472 |
|
|
| 769 |
– |
|
| 770 |
– |
#ifdef IS_MPI |
| 771 |
– |
eRow(i) = eRow(i) + pot*0.5 |
| 772 |
– |
eCol(i) = eCol(i) + pot*0.5 |
| 473 |
|
#else |
| 774 |
– |
pe = pe + pot |
| 775 |
– |
#endif |
| 776 |
– |
|
| 777 |
– |
drdx = -rxij / r |
| 778 |
– |
drdy = -ryij / r |
| 779 |
– |
drdz = -rzij / r |
| 780 |
– |
|
| 781 |
– |
fx = dudr * drdx |
| 782 |
– |
fy = dudr * drdy |
| 783 |
– |
fz = dudr * drdz |
| 474 |
|
|
| 475 |
+ |
if (Atype_i%is_LJ .and. Atype_j%is_LJ) then |
| 476 |
+ |
call do_lj_pair(i, j, atype_i, atype_j, rx_ij, ry_ij, rz_ij, r_ij, & |
| 477 |
+ |
pot, f) |
| 478 |
+ |
endif |
| 479 |
|
|
| 480 |
+ |
if (Atype_i%is_dp .and. Atype_j%is_dp) then |
| 481 |
+ |
call do_dipole_pair(i, j, atype_i, atype_j, rx_ij, ry_ij, rz_ij, r_ij, & |
| 482 |
+ |
pot, u_l, f, t) |
| 483 |
|
|
| 484 |
+ |
if (do_reaction_field) then |
| 485 |
+ |
call accumulate_rf(i, j, r_ij, rt, rrf) |
| 486 |
+ |
endif |
| 487 |
|
|
| 488 |
+ |
endif |
| 489 |
|
|
| 490 |
+ |
if (Atype_i%is_sticky .and. Atype_j%is_sticky) then |
| 491 |
+ |
call getstickyforce(r,pot,dudr, Atype_i, Atype_j) |
| 492 |
+ |
endif |
| 493 |
|
|
| 790 |
– |
|
| 791 |
– |
#ifdef IS_MPI |
| 792 |
– |
fCol(1,j) = fCol(1,j) - fx |
| 793 |
– |
fCol(2,j) = fCol(2,j) - fy |
| 794 |
– |
fCol(3,j) = fCol(3,j) - fz |
| 795 |
– |
|
| 796 |
– |
fRow(1,j) = fRow(1,j) + fx |
| 797 |
– |
fRow(2,j) = fRow(2,j) + fy |
| 798 |
– |
fRow(3,j) = fRow(3,j) + fz |
| 799 |
– |
#else |
| 800 |
– |
fTemp(1,j) = fTemp(1,j) - fx |
| 801 |
– |
fTemp(2,j) = fTemp(2,j) - fy |
| 802 |
– |
fTemp(3,j) = fTemp(3,j) - fz |
| 803 |
– |
fTemp(1,i) = fTemp(1,i) + fx |
| 804 |
– |
fTemp(2,i) = fTemp(2,i) + fy |
| 805 |
– |
fTemp(3,i) = fTemp(3,i) + fz |
| 494 |
|
#endif |
| 807 |
– |
|
| 808 |
– |
if (do_stress) then |
| 809 |
– |
tauTemp(1) = tauTemp(1) + fx * rxij |
| 810 |
– |
tauTemp(2) = tauTemp(2) + fx * ryij |
| 811 |
– |
tauTemp(3) = tauTemp(3) + fx * rzij |
| 812 |
– |
tauTemp(4) = tauTemp(4) + fy * rxij |
| 813 |
– |
tauTemp(5) = tauTemp(5) + fy * ryij |
| 814 |
– |
tauTemp(6) = tauTemp(6) + fy * rzij |
| 815 |
– |
tauTemp(7) = tauTemp(7) + fz * rxij |
| 816 |
– |
tauTemp(8) = tauTemp(8) + fz * ryij |
| 817 |
– |
tauTemp(9) = tauTemp(9) + fz * rzij |
| 818 |
– |
endif |
| 495 |
|
|
| 496 |
< |
|
| 821 |
< |
|
| 496 |
> |
|
| 497 |
|
end subroutine do_pair |
| 498 |
|
|
| 499 |
|
|
| 595 |
|
|
| 596 |
|
end subroutine zero_module_variables |
| 597 |
|
|
| 598 |
< |
#ifdef IS_MPI |
| 598 |
> |
|
| 599 |
|
!! Function to properly build neighbor lists in MPI using newtons 3rd law. |
| 600 |
|
!! We don't want 2 processors doing the same i j pair twice. |
| 601 |
|
!! Also checks to see if i and j are the same particle. |
| 602 |
< |
function mpi_cycle_jLoop(i,j) result(do_cycle) |
| 602 |
> |
function checkExcludes(atom1,atom2) result(do_cycle) |
| 603 |
|
!--------------- Arguments-------------------------- |
| 604 |
|
! Index i |
| 605 |
< |
integer,intent(in) :: i |
| 605 |
> |
integer,intent(in) :: atom1 |
| 606 |
|
! Index j |
| 607 |
< |
integer,intent(in) :: j |
| 607 |
> |
integer,intent(in), optional :: atom2 |
| 608 |
|
! Result do_cycle |
| 609 |
|
logical :: do_cycle |
| 610 |
|
!--------------- Local variables-------------------- |
| 611 |
|
integer :: tag_i |
| 612 |
|
integer :: tag_j |
| 613 |
< |
!--------------- END DECLARATIONS------------------ |
| 614 |
< |
tag_i = tagRow(i) |
| 613 |
> |
integer :: i |
| 614 |
> |
!--------------- END DECLARATIONS------------------ |
| 615 |
> |
do_cycle = .false. |
| 616 |
> |
|
| 617 |
> |
#ifdef IS_MPI |
| 618 |
> |
tag_i = tagRow(atom1) |
| 619 |
> |
#else |
| 620 |
> |
tag_i = tag(atom1) |
| 621 |
> |
#endif |
| 622 |
> |
|
| 623 |
> |
!! Check global excludes first |
| 624 |
> |
if (.not. present(atom2)) then |
| 625 |
> |
do i = 1,nGlobalExcludes |
| 626 |
> |
if (excludeGlobal(i) == tag_i) then |
| 627 |
> |
do_cycle = .true. |
| 628 |
> |
return |
| 629 |
> |
end if |
| 630 |
> |
end do |
| 631 |
> |
return !! return after checking globals |
| 632 |
> |
end if |
| 633 |
> |
|
| 634 |
> |
!! we return if j not present here. |
| 635 |
|
tag_j = tagColumn(j) |
| 636 |
|
|
| 637 |
< |
do_cycle = .false. |
| 637 |
> |
|
| 638 |
|
|
| 639 |
|
if (tag_i == tag_j) then |
| 640 |
|
do_cycle = .true. |
| 647 |
|
else |
| 648 |
|
if (mod(tag_i + tag_j,2) == 1) do_cycle = .true. |
| 649 |
|
endif |
| 955 |
– |
end function mpi_cycle_jLoop |
| 956 |
– |
#endif |
| 650 |
|
|
| 651 |
+ |
|
| 652 |
+ |
|
| 653 |
+ |
do i = 1, nLocalExcludes |
| 654 |
+ |
if (tag_i = excludes(1,i) .and. excludes(2,i) < 0) then |
| 655 |
+ |
do_cycle = .true. |
| 656 |
+ |
return |
| 657 |
+ |
end if |
| 658 |
+ |
end do |
| 659 |
+ |
|
| 660 |
+ |
|
| 661 |
+ |
end function checkExcludes |
| 662 |
+ |
|
| 663 |
+ |
|
| 664 |
|
end module do_Forces |
