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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 1.8 2003-03-10 19:26:45 chuckv Exp $, $Date: 2003-03-10 19:26:45 $, $Name: not supported by cvs2svn $, $Revision: 1.8 $ |
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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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|
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use lj_FF |
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use sticky_FF |
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implicit none |
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PRIVATE |
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!! Number of lj_atypes in lj_atype_list |
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integer, save :: n_atypes = 0 |
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> |
public :: do_force_loop |
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|
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– |
!! Global list of lj atypes in simulation |
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type (atype), pointer :: ListHead => null() |
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type (atype), pointer :: ListTail => null() |
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logical, save :: firstTime = .True. |
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|
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!! Atype identity pointer lists |
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#ifdef IS_MPI |
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!! Row lj_atype pointer list |
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type (identPtrList), dimension(:), pointer :: identPtrListRow => null() |
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!! Column lj_atype pointer list |
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type (identPtrList), dimension(:), pointer :: identPtrListColumn => null() |
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#else |
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type(identPtrList ), dimension(:), pointer :: identPtrList => null() |
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#endif |
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|
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|
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!! Logical has lj force field module been initialized? |
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logical, save :: isFFinit = .false. |
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|
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!! Use periodic boundry conditions |
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logical :: wrap = .false. |
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|
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!! Potential energy global module variables |
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#ifdef IS_MPI |
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real(kind = dp), dimension(3,getNrow(plan_row)) :: qRow = 0.0_dp |
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real(kind = dp), dimension(3,getNcol(plan_col)) :: qCol = 0.0_dp |
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|
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real(kind = dp), dimension(3,getNrow(plan_row)) :: muRow = 0.0_dp |
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real(kind = dp), dimension(3,getNcol(plan_col)) :: muCol = 0.0_dp |
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|
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real(kind = dp), dimension(3,getNrow(plan_row)) :: u_lRow = 0.0_dp |
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real(kind = dp), dimension(3,getNcol(plan_col)) :: u_lCol = 0.0_dp |
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|
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real(kind = dp), dimension(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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|
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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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|
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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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|
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|
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|
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! allocate a new atype |
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allocate(the_new_atype,stat=alloc_error) |
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if (alloc_error /= 0 ) then |
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status = -1 |
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return |
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end if |
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|
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! assign our new atype information |
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the_new_atype%mass = mass |
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the_new_atype%epsilon = epsilon |
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the_new_atype%sigma = sigma |
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the_new_atype%sigma2 = sigma * sigma |
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the_new_atype%sigma6 = the_new_atype%sigma2 * the_new_atype%sigma2 & |
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* the_new_atype%sigma2 |
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the_new_atype%w0 = w0 |
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the_new_atype%v0 = v0 |
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the_new_atype%dipoleMoment = dipoleMoment |
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|
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|
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! assume that this atype will be successfully added |
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the_new_atype%atype_ident = ident |
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< |
the_new_atype%atype_number = n_lj_atypes + 1 |
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|
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< |
if ( is_Sticky /= 0 ) the_new_atype%is_Sticky = .true. |
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< |
if ( is_GB /= 0 ) the_new_atype%is_GB = .true. |
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< |
if ( is_LJ /= 0 ) the_new_atype%is_LJ = .true. |
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if ( is_DP /= 0 ) the_new_atype%is_DP = .true. |
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|
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< |
call add_atype(the_new_atype,ListHead,ListTail,err_stat) |
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if (err_stat /= 0 ) then |
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status = -1 |
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return |
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endif |
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|
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n_atypes = n_atypes + 1 |
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|
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|
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end subroutine new_atype |
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subroutine init_FF(nComponents,ident, status) |
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!! Number of components in ident array |
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integer, intent(inout) :: nComponents |
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!! Array of identities nComponents long corresponding to |
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!! ljatype ident. |
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integer, dimension(nComponents),intent(inout) :: ident |
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!! Result status, success = 0, error = -1 |
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integer, intent(out) :: Status |
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|
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integer :: alloc_stat |
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integer :: thisStat |
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integer :: i |
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|
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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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|
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|
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!! if were're not in MPI, we just update ljatypePtrList |
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#ifndef IS_MPI |
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call create_IdentPtrlst(ident,ListHead,identPtrList,thisStat) |
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if ( thisStat /= 0 ) then |
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status = -1 |
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return |
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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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|
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! We can only set up forces if mpiSimulation has been setup. |
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if (.not. isMPISimSet()) then |
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write(default_error,*) "MPI is not set" |
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status = -1 |
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return |
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endif |
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nrow = getNrow(plan_row) |
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ncol = getNcol(plan_col) |
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mynode = getMyNode() |
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!! Allocate temperary arrays to hold gather information |
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allocate(identRow(nrow),stat=alloc_stat) |
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< |
if (alloc_stat /= 0 ) then |
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status = -1 |
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return |
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endif |
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< |
|
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< |
allocate(identCol(ncol),stat=alloc_stat) |
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< |
if (alloc_stat /= 0 ) then |
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< |
status = -1 |
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return |
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endif |
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< |
|
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< |
!! Gather idents into row and column idents |
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< |
|
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< |
call gather(ident,identRow,plan_row) |
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< |
call gather(ident,identCol,plan_col) |
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< |
|
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< |
|
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< |
!! Create row and col pointer lists |
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< |
|
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< |
call create_IdentPtrlst(identRow,ListHead,identPtrListRow,thisStat) |
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< |
if (thisStat /= 0 ) then |
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< |
status = -1 |
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< |
return |
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endif |
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< |
|
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< |
call create_IdentPtrlst(identCol,ListHead,identPtrListColumn,thisStat) |
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< |
if (thisStat /= 0 ) then |
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< |
status = -1 |
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return |
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< |
endif |
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< |
|
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< |
!! free temporary ident arrays |
| 258 |
< |
if (allocated(identCol)) then |
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< |
deallocate(identCol) |
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< |
end if |
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< |
if (allocated(identCol)) then |
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< |
deallocate(identRow) |
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< |
endif |
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|
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< |
#endif |
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< |
|
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call initForce_Modules(thisStat) |
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< |
if (thisStat /= 0) then |
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< |
status = -1 |
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return |
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< |
endif |
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< |
|
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< |
!! Create neighbor lists |
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< |
call expandList(thisStat) |
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if (thisStat /= 0) then |
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< |
status = -1 |
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return |
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< |
endif |
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|
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isFFinit = .true. |
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|
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|
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< |
end subroutine init_FF |
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|
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|
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< |
subroutine initForce_Modules(thisStat) |
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< |
integer, intent(out) :: thisStat |
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< |
integer :: my_status |
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< |
|
| 292 |
< |
thisStat = 0 |
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< |
call init_lj_FF(ListHead,my_status) |
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< |
if (my_status /= 0) then |
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< |
thisStat = -1 |
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< |
return |
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< |
end if |
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< |
|
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< |
end subroutine initForce_Modules |
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< |
|
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|
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|
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< |
!! FORCE routine Calculates Lennard Jones forces. |
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> |
!! 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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|
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< |
real( kind = DP ) :: dielectric = 0.0_dp |
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> |
|
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! a rig that need to be fixed. |
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#ifdef IS_MPI |
| 465 |
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real( kind = dp ) :: drdz = 0.0_dp |
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|
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|
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+ |
#ifdef IS_MPI |
| 469 |
+ |
|
| 470 |
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if (Atype_i%is_LJ .and. Atype_j%is_LJ) then |
| 471 |
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call getLJForce(r,pot,dudr,ljAtype_i,ljAtype_j,fx,fy,fz) |
| 472 |
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endif |
| 473 |
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|
| 474 |
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if (Atype_i%is_dp .and. Atype_j%is_dp) then |
| 475 |
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|
| 744 |
– |
#ifdef IS_MPI |
| 476 |
|
call dipole_dipole(i, j, atype_i, atype_j, rx_ij, ry_ij, rz_ij, r_ij, & |
| 477 |
|
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 |
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ul(:,i), ul(:,j), rt, rrf, pot) |
| 750 |
– |
#endif |
| 478 |
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|
| 479 |
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if (do_reaction_field) then |
| 753 |
– |
#ifdef IS_MPI |
| 480 |
|
call accumulate_rf(i, j, r_ij, rflRow(:,i), rflCol(:j), & |
| 481 |
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ulRow(:i), ulCol(:,j), rt, rrf) |
| 482 |
+ |
endif |
| 483 |
+ |
|
| 484 |
+ |
endif |
| 485 |
+ |
|
| 486 |
+ |
if (Atype_i%is_sticky .and. Atype_j%is_sticky) then |
| 487 |
+ |
call getstickyforce(r, pot, dudr, Atype_i, Atype_j) |
| 488 |
+ |
endif |
| 489 |
+ |
|
| 490 |
|
#else |
| 491 |
+ |
|
| 492 |
+ |
if (Atype_i%is_LJ .and. Atype_j%is_LJ) then |
| 493 |
+ |
call getLJForce(r,pot,dudr,ljAtype_i,ljAtype_j,fx,fy,fz) |
| 494 |
+ |
endif |
| 495 |
+ |
|
| 496 |
+ |
if (Atype_i%is_dp .and. Atype_j%is_dp) then |
| 497 |
+ |
call dipole_dipole(i, j, atype_i, atype_j, rx_ij, ry_ij, rz_ij, r_ij, & |
| 498 |
+ |
ul(:,i), ul(:,j), rt, rrf, pot) |
| 499 |
+ |
|
| 500 |
+ |
if (do_reaction_field) then |
| 501 |
|
call accumulate_rf(i, j, r_ij, rfl(:,i), rfl(:j), & |
| 502 |
|
ul(:,i), ul(:,j), rt, rrf) |
| 759 |
– |
#endif |
| 503 |
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endif |
| 504 |
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|
| 762 |
– |
|
| 505 |
|
endif |
| 506 |
|
|
| 507 |
|
if (Atype_i%is_sticky .and. Atype_j%is_sticky) then |
| 508 |
< |
call getstickyforce(r,pot,dudr,ljAtype_i,ljAtype_j) |
| 508 |
> |
call getstickyforce(r,pot,dudr, Atype_i, Atype_j) |
| 509 |
|
endif |
| 510 |
|
|
| 511 |
+ |
#endif |
| 512 |
+ |
|
| 513 |
|
|
| 514 |
|
#ifdef IS_MPI |
| 515 |
|
eRow(i) = eRow(i) + pot*0.5 |
| 525 |
|
fx = dudr * drdx |
| 526 |
|
fy = dudr * drdy |
| 527 |
|
fz = dudr * drdz |
| 784 |
– |
|
| 785 |
– |
|
| 786 |
– |
|
| 787 |
– |
|
| 788 |
– |
|
| 789 |
– |
|
| 528 |
|
|
| 529 |
|
#ifdef IS_MPI |
| 530 |
|
fCol(1,j) = fCol(1,j) - fx |
| 658 |
|
|
| 659 |
|
end subroutine zero_module_variables |
| 660 |
|
|
| 661 |
< |
#ifdef IS_MPI |
| 661 |
> |
|
| 662 |
|
!! Function to properly build neighbor lists in MPI using newtons 3rd law. |
| 663 |
|
!! We don't want 2 processors doing the same i j pair twice. |
| 664 |
|
!! Also checks to see if i and j are the same particle. |
| 665 |
< |
function mpi_cycle_jLoop(i,j) result(do_cycle) |
| 665 |
> |
function checkExcludes(atom1,atom2) result(do_cycle) |
| 666 |
|
!--------------- Arguments-------------------------- |
| 667 |
|
! Index i |
| 668 |
< |
integer,intent(in) :: i |
| 668 |
> |
integer,intent(in) :: atom1 |
| 669 |
|
! Index j |
| 670 |
< |
integer,intent(in) :: j |
| 670 |
> |
integer,intent(in), optional :: atom2 |
| 671 |
|
! Result do_cycle |
| 672 |
|
logical :: do_cycle |
| 673 |
|
!--------------- Local variables-------------------- |
| 674 |
|
integer :: tag_i |
| 675 |
|
integer :: tag_j |
| 676 |
< |
!--------------- END DECLARATIONS------------------ |
| 677 |
< |
tag_i = tagRow(i) |
| 676 |
> |
integer :: i |
| 677 |
> |
!--------------- END DECLARATIONS------------------ |
| 678 |
> |
do_cycle = .false. |
| 679 |
> |
|
| 680 |
> |
#ifdef IS_MPI |
| 681 |
> |
tag_i = tagRow(atom1) |
| 682 |
> |
#else |
| 683 |
> |
tag_i = tag(atom1) |
| 684 |
> |
#endif |
| 685 |
> |
|
| 686 |
> |
!! Check global excludes first |
| 687 |
> |
if (.not. present(atom2)) then |
| 688 |
> |
do i = 1,nGlobalExcludes |
| 689 |
> |
if (excludeGlobal(i) == tag_i) then |
| 690 |
> |
do_cycle = .true. |
| 691 |
> |
return |
| 692 |
> |
end if |
| 693 |
> |
end do |
| 694 |
> |
return !! return after checking globals |
| 695 |
> |
end if |
| 696 |
> |
|
| 697 |
> |
!! we return if j not present here. |
| 698 |
|
tag_j = tagColumn(j) |
| 699 |
|
|
| 700 |
< |
do_cycle = .false. |
| 700 |
> |
|
| 701 |
|
|
| 702 |
|
if (tag_i == tag_j) then |
| 703 |
|
do_cycle = .true. |
| 710 |
|
else |
| 711 |
|
if (mod(tag_i + tag_j,2) == 1) do_cycle = .true. |
| 712 |
|
endif |
| 955 |
– |
end function mpi_cycle_jLoop |
| 956 |
– |
#endif |
| 713 |
|
|
| 714 |
+ |
|
| 715 |
+ |
|
| 716 |
+ |
do i = 1, nLocalExcludes |
| 717 |
+ |
if (tag_i = excludes(1,i) .and. excludes(2,i) < 0) then |
| 718 |
+ |
do_cycle = .true. |
| 719 |
+ |
return |
| 720 |
+ |
end if |
| 721 |
+ |
end do |
| 722 |
+ |
|
| 723 |
+ |
|
| 724 |
+ |
end function checkExcludes |
| 725 |
+ |
|
| 726 |
+ |
|
| 727 |
|
end module do_Forces |
