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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 1.9 2003-03-10 23:19:23 gezelter Exp $, $Date: 2003-03-10 23:19:23 $, $Name: not supported by cvs2svn $, $Revision: 1.9 $ |
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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 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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|
30 |
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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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|
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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(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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|
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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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|
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contains |
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|
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!! Adds a new lj_atype to the list. |
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subroutine new_atype(ident,mass,epsilon,sigma, & |
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is_LJ,is_Sticky,is_DP,is_GB,w0,v0,dipoleMoment,status) |
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real( kind = dp ), intent(in) :: mass |
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real( kind = dp ), intent(in) :: epsilon |
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real( kind = dp ), intent(in) :: sigma |
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real( kind = dp ), intent(in) :: w0 |
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real( kind = dp ), intent(in) :: v0 |
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real( kind = dp ), intent(in) :: dipoleMoment |
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|
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integer, intent(in) :: ident |
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integer, intent(out) :: status |
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integer, intent(in) :: is_Sticky |
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integer, intent(in) :: is_DP |
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integer, intent(in) :: is_GB |
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integer, intent(in) :: is_LJ |
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|
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|
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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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|
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|
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subroutine init_FF(nComponents,ident, status) |
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!! Number of components in ident array |
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integer, intent(inout) :: nComponents |
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!! Array of identities nComponents long corresponding to |
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!! ljatype ident. |
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integer, dimension(nComponents),intent(inout) :: ident |
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!! Result status, success = 0, error = -1 |
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integer, intent(out) :: Status |
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|
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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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|
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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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|
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|
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! if were're in MPI, we also have to worry about row and col lists |
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#else |
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|
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! We can only set up forces if mpiSimulation has been setup. |
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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 |
250 |
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|
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call create_IdentPtrlst(identCol,ListHead,identPtrListColumn,thisStat) |
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if (thisStat /= 0 ) then |
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status = -1 |
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return |
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endif |
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|
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!! free temporary ident arrays |
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if (allocated(identCol)) then |
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deallocate(identCol) |
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end if |
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if (allocated(identCol)) then |
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deallocate(identRow) |
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endif |
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|
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#endif |
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|
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call initForce_Modules(thisStat) |
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if (thisStat /= 0) then |
269 |
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status = -1 |
270 |
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return |
271 |
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endif |
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|
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!! Create neighbor lists |
274 |
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call expandList(thisStat) |
275 |
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if (thisStat /= 0) then |
276 |
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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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|
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subroutine initForce_Modules(thisStat) |
289 |
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integer, intent(out) :: thisStat |
290 |
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integer :: my_status |
291 |
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|
292 |
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thisStat = 0 |
293 |
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call init_lj_FF(ListHead,my_status) |
294 |
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if (my_status /= 0) then |
295 |
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thisStat = -1 |
296 |
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return |
297 |
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end if |
298 |
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|
299 |
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end subroutine initForce_Modules |
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|
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|
302 |
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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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!-------------------------------------------------------------> |
36 |
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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 |
87 |
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real( kind = DP ) :: rlistsq, rcutsq,rlist,rcut |
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|
89 |
< |
real( kind = DP ) :: dielectric = 0.0_dp |
89 |
> |
|
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|
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! a rig that need to be fixed. |
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#ifdef IS_MPI |
144 |
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|
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! communicate MPI positions |
146 |
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#ifdef IS_MPI |
147 |
< |
call gather(q,qRow,plan_row3d) |
148 |
< |
call gather(q,qCol,plan_col3d) |
147 |
> |
call gather(q,q_Row,plan_row3d) |
148 |
> |
call gather(q,q_Col,plan_col3d) |
149 |
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|
150 |
< |
call gather(mu,muRow,plan_row3d) |
151 |
< |
call gather(mu,muCol,plan_col3d) |
150 |
> |
call gather(u_l,u_l_Row,plan_row3d) |
151 |
> |
call gather(u_l,u_l_Col,plan_col3d) |
152 |
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|
153 |
< |
call gather(u_l,u_lRow,plan_row3d) |
154 |
< |
call gather(u_l,u_lCol,plan_col3d) |
425 |
< |
|
426 |
< |
call gather(A,ARow,plan_row_rotation) |
427 |
< |
call gather(A,ACol,plan_col_rotation) |
153 |
> |
call gather(A,A_Row,plan_row_rotation) |
154 |
> |
call gather(A,A_Col,plan_col_rotation) |
155 |
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#endif |
156 |
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|
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|
177 |
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inner: do j = 1, ncol |
178 |
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Atype_j => identPtrListColumn(j)%this |
179 |
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|
180 |
< |
call get_interatomic_vector(i,j,qRow(:,i),qCol(:,j),& |
180 |
> |
call get_interatomic_vector(i,j,q_Row(:,i),q_Col(:,j),& |
181 |
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rxij,ryij,rzij,rijsq,r) |
182 |
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|
183 |
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! skip the loop if the atoms are identical |
221 |
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do jnab = jbeg, jend |
222 |
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j = list(jnab) |
223 |
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Atype_j = identPtrListColumn(j)%this |
224 |
< |
call get_interatomic_vector(i,j,qRow(:,i),qCol(:,j),& |
224 |
> |
call get_interatomic_vector(i,j,q_Row(:,i),q_Col(:,j),& |
225 |
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rxij,ryij,rzij,rijsq,r) |
226 |
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|
227 |
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call do_pair(Atype_i,Atype_j,i,j,r,rxij,ryij,rzij) |
331 |
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#endif |
332 |
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|
333 |
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|
607 |
– |
|
608 |
– |
|
334 |
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#ifdef IS_MPI |
335 |
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!!distribute forces |
336 |
|
|
337 |
< |
call scatter(fRow,fTemp1,plan_row3d) |
338 |
< |
call scatter(fCol,fTemp2,plan_col3d) |
614 |
< |
|
615 |
< |
|
337 |
> |
call scatter(f_Row,f,plan_row3d) |
338 |
> |
call scatter(f_Col,f_temp,plan_col3d) |
339 |
|
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 |
|
|
347 |
|
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 |
|
end do |
350 |
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endif |
351 |
< |
|
351 |
> |
|
352 |
|
if (do_pot) then |
353 |
|
! scatter/gather pot_row into the members of my column |
354 |
< |
call scatter(eRow,eTemp,plan_row) |
354 |
> |
call scatter(pot_Row, pot_Temp, plan_row) |
355 |
|
|
356 |
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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 |
> |
rt, rrf, 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 |
+ |
rt, rrf, 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 |