| 1 |
!! Calculates Long Range forces. |
| 2 |
!! @author Charles F. Vardeman II |
| 3 |
!! @author Matthew Meineke |
| 4 |
!! @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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module do_Forces |
| 9 |
use simulation |
| 10 |
use definitions |
| 11 |
use generic_atypes |
| 12 |
use neighborLists |
| 13 |
|
| 14 |
use lj_FF |
| 15 |
use sticky_FF |
| 16 |
use dp_FF |
| 17 |
use gb_FF |
| 18 |
|
| 19 |
#ifdef IS_MPI |
| 20 |
use mpiSimulation |
| 21 |
#endif |
| 22 |
implicit none |
| 23 |
PRIVATE |
| 24 |
|
| 25 |
!! Number of lj_atypes in lj_atype_list |
| 26 |
integer, save :: n_atypes = 0 |
| 27 |
|
| 28 |
!! Global list of lj atypes in simulation |
| 29 |
type (atype), pointer :: ListHead => null() |
| 30 |
type (atype), pointer :: ListTail => null() |
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|
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|
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|
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|
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logical, save :: firstTime = .True. |
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|
| 37 |
!! Atype identity pointer lists |
| 38 |
#ifdef IS_MPI |
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!! Row lj_atype pointer list |
| 40 |
type (identPtrList), dimension(:), pointer :: identPtrListRow => null() |
| 41 |
!! Column lj_atype pointer list |
| 42 |
type (identPtrList), dimension(:), pointer :: identPtrListColumn => null() |
| 43 |
#else |
| 44 |
type(identPtrList ), dimension(:), pointer :: identPtrList => null() |
| 45 |
#endif |
| 46 |
|
| 47 |
|
| 48 |
!! Logical has lj force field module been initialized? |
| 49 |
logical, save :: isFFinit = .false. |
| 50 |
|
| 51 |
!! Use periodic boundry conditions |
| 52 |
logical :: wrap = .false. |
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|
| 54 |
!! Potential energy global module variables |
| 55 |
#ifdef IS_MPI |
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real(kind = dp), dimension(3,getNrow(plan_row)) :: qRow = 0.0_dp |
| 57 |
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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|
| 87 |
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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!! 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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|
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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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|
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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 |
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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 |
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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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|
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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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|
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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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|
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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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!-------------------------------------------------------------> |
| 306 |
subroutine do_force_loop(q,A,mu,u_l,f,t,tau,potE,do_pot,FFerror) |
| 307 |
!! Position array provided by C, dimensioned by getNlocal |
| 308 |
real ( kind = dp ), dimension(3,getNlocal()) :: q |
| 309 |
!! Rotation Matrix for each long range particle in simulation. |
| 310 |
real( kind = dp), dimension(9,getNlocal()) :: A |
| 311 |
|
| 312 |
!! Magnitude dipole moment |
| 313 |
real( kind = dp ), dimension(3,getNlocal()) :: mu |
| 314 |
!! Unit vectors for dipoles (lab frame) |
| 315 |
real( kind = dp ), dimension(3,getNlocal()) :: u_l |
| 316 |
!! Force array provided by C, dimensioned by getNlocal |
| 317 |
real ( kind = dp ), dimension(3,getNlocal()) :: f |
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!! Torsion array provided by C, dimensioned by getNlocal |
| 319 |
real( kind = dp ), dimension(3,getNlocal()) :: t |
| 320 |
|
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!! Stress Tensor |
| 322 |
real( kind = dp), dimension(9) :: tau |
| 323 |
|
| 324 |
real ( kind = dp ) :: potE |
| 325 |
logical ( kind = 2) :: do_pot |
| 326 |
integer :: FFerror |
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|
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|
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type(atype), pointer :: Atype_i |
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type(atype), pointer :: Atype_j |
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|
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|
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|
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|
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|
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|
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#ifdef IS_MPI |
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real( kind = DP ) :: pot_local |
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|
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!! Local arrays needed for MPI |
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|
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#endif |
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|
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|
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|
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real( kind = DP ) :: pe |
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logical :: update_nlist |
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|
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|
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integer :: i, j, jbeg, jend, jnab, idim, jdim, idim2, jdim2, dim, dim2 |
| 351 |
integer :: nlist |
| 352 |
integer :: j_start |
| 353 |
|
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real( kind = DP ) :: r_ij, pot, ftmp, dudr, d2, drdx1, kt1, kt2, kt3, ktmp |
| 355 |
|
| 356 |
real( kind = DP ) :: rx_ij, ry_ij, rz_ij, rijsq |
| 357 |
real( kind = DP ) :: rlistsq, rcutsq,rlist,rcut |
| 358 |
|
| 359 |
real( kind = DP ) :: dielectric = 0.0_dp |
| 360 |
|
| 361 |
! a rig that need to be fixed. |
| 362 |
#ifdef IS_MPI |
| 363 |
real( kind = dp ) :: pe_local |
| 364 |
integer :: nlocal |
| 365 |
#endif |
| 366 |
integer :: nrow |
| 367 |
integer :: ncol |
| 368 |
integer :: natoms |
| 369 |
integer :: neighborListSize |
| 370 |
integer :: listerror |
| 371 |
!! should we calculate the stress tensor |
| 372 |
logical :: do_stress = .false. |
| 373 |
|
| 374 |
|
| 375 |
FFerror = 0 |
| 376 |
|
| 377 |
! Make sure we are properly initialized. |
| 378 |
if (.not. isFFInit) then |
| 379 |
write(default_error,*) "ERROR: lj_FF has not been properly initialized" |
| 380 |
FFerror = -1 |
| 381 |
return |
| 382 |
endif |
| 383 |
#ifdef IS_MPI |
| 384 |
if (.not. isMPISimSet()) then |
| 385 |
write(default_error,*) "ERROR: mpiSimulation has not been properly initialized" |
| 386 |
FFerror = -1 |
| 387 |
return |
| 388 |
endif |
| 389 |
#endif |
| 390 |
|
| 391 |
!! initialize local variables |
| 392 |
natoms = getNlocal() |
| 393 |
call getRcut(rcut,rcut2=rcutsq) |
| 394 |
call getRlist(rlist,rlistsq) |
| 395 |
|
| 396 |
!! Find ensemble |
| 397 |
if (isEnsemble("NPT")) do_stress = .true. |
| 398 |
!! set to wrap |
| 399 |
if (isPBC()) wrap = .true. |
| 400 |
|
| 401 |
|
| 402 |
|
| 403 |
|
| 404 |
!! See if we need to update neighbor lists |
| 405 |
call check(q,update_nlist) |
| 406 |
|
| 407 |
!--------------WARNING........................... |
| 408 |
! Zero variables, NOTE:::: Forces are zeroed in C |
| 409 |
! Zeroing them here could delete previously computed |
| 410 |
! Forces. |
| 411 |
!------------------------------------------------ |
| 412 |
call zero_module_variables() |
| 413 |
|
| 414 |
|
| 415 |
! communicate MPI positions |
| 416 |
#ifdef IS_MPI |
| 417 |
call gather(q,qRow,plan_row3d) |
| 418 |
call gather(q,qCol,plan_col3d) |
| 419 |
|
| 420 |
call gather(mu,muRow,plan_row3d) |
| 421 |
call gather(mu,muCol,plan_col3d) |
| 422 |
|
| 423 |
call gather(u_l,u_lRow,plan_row3d) |
| 424 |
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) |
| 428 |
#endif |
| 429 |
|
| 430 |
|
| 431 |
#ifdef IS_MPI |
| 432 |
|
| 433 |
if (update_nlist) then |
| 434 |
|
| 435 |
! save current configuration, contruct neighbor list, |
| 436 |
! and calculate forces |
| 437 |
call save_neighborList(q) |
| 438 |
|
| 439 |
neighborListSize = getNeighborListSize() |
| 440 |
nlist = 0 |
| 441 |
|
| 442 |
nrow = getNrow(plan_row) |
| 443 |
ncol = getNcol(plan_col) |
| 444 |
nlocal = getNlocal() |
| 445 |
|
| 446 |
do i = 1, nrow |
| 447 |
point(i) = nlist + 1 |
| 448 |
Atype_i => identPtrListRow(i)%this |
| 449 |
|
| 450 |
inner: do j = 1, ncol |
| 451 |
Atype_j => identPtrListColumn(j)%this |
| 452 |
|
| 453 |
call get_interatomic_vector(i,j,qRow(:,i),qCol(:,j),& |
| 454 |
rxij,ryij,rzij,rijsq,r) |
| 455 |
|
| 456 |
! skip the loop if the atoms are identical |
| 457 |
if (mpi_cycle_jLoop(i,j)) cycle inner: |
| 458 |
|
| 459 |
if (rijsq < rlistsq) then |
| 460 |
|
| 461 |
nlist = nlist + 1 |
| 462 |
|
| 463 |
if (nlist > neighborListSize) then |
| 464 |
call expandList(listerror) |
| 465 |
if (listerror /= 0) then |
| 466 |
FFerror = -1 |
| 467 |
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
| 468 |
return |
| 469 |
end if |
| 470 |
endif |
| 471 |
|
| 472 |
list(nlist) = j |
| 473 |
|
| 474 |
|
| 475 |
if (rijsq < rcutsq) then |
| 476 |
call do_pair(Atype_i,Atype_j,i,j,r,rxij,ryij,rzij) |
| 477 |
endif |
| 478 |
endif |
| 479 |
enddo inner |
| 480 |
enddo |
| 481 |
|
| 482 |
point(nrow + 1) = nlist + 1 |
| 483 |
|
| 484 |
else !! (update) |
| 485 |
|
| 486 |
! use the list to find the neighbors |
| 487 |
do i = 1, nrow |
| 488 |
JBEG = POINT(i) |
| 489 |
JEND = POINT(i+1) - 1 |
| 490 |
! check thiat molecule i has neighbors |
| 491 |
if (jbeg .le. jend) then |
| 492 |
|
| 493 |
Atype_i => identPtrListRow(i)%this |
| 494 |
do jnab = jbeg, jend |
| 495 |
j = list(jnab) |
| 496 |
Atype_j = identPtrListColumn(j)%this |
| 497 |
call get_interatomic_vector(i,j,qRow(:,i),qCol(:,j),& |
| 498 |
rxij,ryij,rzij,rijsq,r) |
| 499 |
|
| 500 |
call do_pair(Atype_i,Atype_j,i,j,r,rxij,ryij,rzij) |
| 501 |
enddo |
| 502 |
endif |
| 503 |
enddo |
| 504 |
endif |
| 505 |
|
| 506 |
#else |
| 507 |
|
| 508 |
if (update_nlist) then |
| 509 |
|
| 510 |
! save current configuration, contruct neighbor list, |
| 511 |
! and calculate forces |
| 512 |
call save_neighborList(q) |
| 513 |
|
| 514 |
neighborListSize = getNeighborListSize() |
| 515 |
nlist = 0 |
| 516 |
|
| 517 |
|
| 518 |
do i = 1, natoms-1 |
| 519 |
point(i) = nlist + 1 |
| 520 |
Atype_i => identPtrList(i)%this |
| 521 |
|
| 522 |
inner: do j = i+1, natoms |
| 523 |
Atype_j => identPtrList(j)%this |
| 524 |
call get_interatomic_vector(i,j,q(:,i),q(:,j),& |
| 525 |
rxij,ryij,rzij,rijsq,r) |
| 526 |
|
| 527 |
if (rijsq < rlistsq) then |
| 528 |
|
| 529 |
nlist = nlist + 1 |
| 530 |
|
| 531 |
if (nlist > neighborListSize) then |
| 532 |
call expandList(listerror) |
| 533 |
if (listerror /= 0) then |
| 534 |
FFerror = -1 |
| 535 |
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
| 536 |
return |
| 537 |
end if |
| 538 |
endif |
| 539 |
|
| 540 |
list(nlist) = j |
| 541 |
|
| 542 |
|
| 543 |
if (rijsq < rcutsq) then |
| 544 |
call do_pair(Atype_i,Atype_j,i,j,r,rxij,ryij,rzij) |
| 545 |
endif |
| 546 |
endif |
| 547 |
enddo inner |
| 548 |
enddo |
| 549 |
|
| 550 |
point(natoms) = nlist + 1 |
| 551 |
|
| 552 |
else !! (update) |
| 553 |
|
| 554 |
! use the list to find the neighbors |
| 555 |
do i = 1, nrow |
| 556 |
JBEG = POINT(i) |
| 557 |
JEND = POINT(i+1) - 1 |
| 558 |
! check thiat molecule i has neighbors |
| 559 |
if (jbeg .le. jend) then |
| 560 |
|
| 561 |
Atype_i => identPtrList(i)%this |
| 562 |
do jnab = jbeg, jend |
| 563 |
j = list(jnab) |
| 564 |
Atype_j = identPtrList(j)%this |
| 565 |
call get_interatomic_vector(i,j,q(:,i),q(:,j),& |
| 566 |
rxij,ryij,rzij,rijsq,r) |
| 567 |
call do_pair(Atype_i,Atype_j,i,j,r,rxij,ryij,rzij) |
| 568 |
enddo |
| 569 |
endif |
| 570 |
enddo |
| 571 |
endif |
| 572 |
|
| 573 |
#endif |
| 574 |
|
| 575 |
|
| 576 |
#ifdef IS_MPI |
| 577 |
!! distribute all reaction field stuff (or anything for post-pair): |
| 578 |
call scatter(rflRow,rflTemp1,plan_row3d) |
| 579 |
call scatter(rflCol,rflTemp2,plan_col3d) |
| 580 |
do i = 1,nlocal |
| 581 |
rflTemp(1:3,i) = rflTemp1(1:3,i) + rflTemp2(1:3,i) |
| 582 |
end do |
| 583 |
#endif |
| 584 |
|
| 585 |
! This is the post-pair loop: |
| 586 |
#ifdef IS_MPI |
| 587 |
|
| 588 |
if (system_has_postpair_atoms) then |
| 589 |
do i = 1, nlocal |
| 590 |
Atype_i => identPtrListRow(i)%this |
| 591 |
call do_postpair(i, Atype_i) |
| 592 |
enddo |
| 593 |
endif |
| 594 |
|
| 595 |
#else |
| 596 |
|
| 597 |
if (system_has_postpair_atoms) then |
| 598 |
do i = 1, natoms |
| 599 |
Atype_i => identPtr(i)%this |
| 600 |
call do_postpair(i, Atype_i) |
| 601 |
enddo |
| 602 |
endif |
| 603 |
|
| 604 |
#endif |
| 605 |
|
| 606 |
|
| 607 |
|
| 608 |
|
| 609 |
#ifdef IS_MPI |
| 610 |
!!distribute forces |
| 611 |
|
| 612 |
call scatter(fRow,fTemp1,plan_row3d) |
| 613 |
call scatter(fCol,fTemp2,plan_col3d) |
| 614 |
|
| 615 |
|
| 616 |
do i = 1,nlocal |
| 617 |
fTemp(1:3,i) = fTemp1(1:3,i) + fTemp2(1:3,i) |
| 618 |
end do |
| 619 |
|
| 620 |
if (do_torque) then |
| 621 |
call scatter(tRow,tTemp1,plan_row3d) |
| 622 |
call scatter(tCol,tTemp2,plan_col3d) |
| 623 |
|
| 624 |
do i = 1,nlocal |
| 625 |
tTemp(1:3,i) = tTemp1(1:3,i) + tTemp2(1:3,i) |
| 626 |
end do |
| 627 |
endif |
| 628 |
|
| 629 |
if (do_pot) then |
| 630 |
! scatter/gather pot_row into the members of my column |
| 631 |
call scatter(eRow,eTemp,plan_row) |
| 632 |
|
| 633 |
! scatter/gather pot_local into all other procs |
| 634 |
! add resultant to get total pot |
| 635 |
do i = 1, nlocal |
| 636 |
pe_local = pe_local + eTemp(i) |
| 637 |
enddo |
| 638 |
|
| 639 |
eTemp = 0.0E0_DP |
| 640 |
call scatter(eCol,eTemp,plan_col) |
| 641 |
do i = 1, nlocal |
| 642 |
pe_local = pe_local + eTemp(i) |
| 643 |
enddo |
| 644 |
|
| 645 |
pe = pe_local |
| 646 |
endif |
| 647 |
#else |
| 648 |
! Copy local array into return array for c |
| 649 |
f = f+fTemp |
| 650 |
t = t+tTemp |
| 651 |
#endif |
| 652 |
|
| 653 |
potE = pe |
| 654 |
|
| 655 |
|
| 656 |
if (do_stress) then |
| 657 |
#ifdef IS_MPI |
| 658 |
mpi_allreduce = (tau,tauTemp,9,mpi_double_precision,mpi_sum, & |
| 659 |
mpi_comm_world,mpi_err) |
| 660 |
#else |
| 661 |
tau = tauTemp |
| 662 |
#endif |
| 663 |
endif |
| 664 |
|
| 665 |
end subroutine do_force_loop |
| 666 |
|
| 667 |
|
| 668 |
|
| 669 |
|
| 670 |
|
| 671 |
|
| 672 |
|
| 673 |
|
| 674 |
|
| 675 |
|
| 676 |
!! Calculate any pre-force loop components and update nlist if necessary. |
| 677 |
subroutine do_preForce(updateNlist) |
| 678 |
logical, intent(inout) :: updateNlist |
| 679 |
|
| 680 |
|
| 681 |
|
| 682 |
end subroutine do_preForce |
| 683 |
|
| 684 |
|
| 685 |
|
| 686 |
|
| 687 |
|
| 688 |
|
| 689 |
|
| 690 |
|
| 691 |
|
| 692 |
|
| 693 |
|
| 694 |
|
| 695 |
|
| 696 |
!! Calculate any post force loop components, i.e. reaction field, etc. |
| 697 |
subroutine do_postForce() |
| 698 |
|
| 699 |
|
| 700 |
|
| 701 |
end subroutine do_postForce |
| 702 |
|
| 703 |
|
| 704 |
|
| 705 |
|
| 706 |
|
| 707 |
|
| 708 |
|
| 709 |
|
| 710 |
|
| 711 |
|
| 712 |
|
| 713 |
|
| 714 |
|
| 715 |
|
| 716 |
|
| 717 |
|
| 718 |
|
| 719 |
subroutine do_pair(atype_i,atype_j,i,j,r_ij,rx_ij,ry_ij,rz_ij) |
| 720 |
type (atype ), pointer, intent(inout) :: atype_i |
| 721 |
type (atype ), pointer, intent(inout) :: atype_j |
| 722 |
integer :: i |
| 723 |
integer :: j |
| 724 |
real ( kind = dp ), intent(inout) :: rx_ij |
| 725 |
real ( kind = dp ), intent(inout) :: ry_ij |
| 726 |
real ( kind = dp ), intent(inout) :: rz_ij |
| 727 |
|
| 728 |
|
| 729 |
real( kind = dp ) :: fx = 0.0_dp |
| 730 |
real( kind = dp ) :: fy = 0.0_dp |
| 731 |
real( kind = dp ) :: fz = 0.0_dp |
| 732 |
|
| 733 |
real( kind = dp ) :: drdx = 0.0_dp |
| 734 |
real( kind = dp ) :: drdy = 0.0_dp |
| 735 |
real( kind = dp ) :: drdz = 0.0_dp |
| 736 |
|
| 737 |
|
| 738 |
if (Atype_i%is_LJ .and. Atype_j%is_LJ) then |
| 739 |
call getLJForce(r,pot,dudr,ljAtype_i,ljAtype_j,fx,fy,fz) |
| 740 |
endif |
| 741 |
|
| 742 |
if (Atype_i%is_dp .and. Atype_j%is_dp) then |
| 743 |
|
| 744 |
#ifdef IS_MPI |
| 745 |
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 |
| 751 |
|
| 752 |
if (do_reaction_field) then |
| 753 |
#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 |
| 760 |
endif |
| 761 |
|
| 762 |
|
| 763 |
endif |
| 764 |
|
| 765 |
if (Atype_i%is_sticky .and. Atype_j%is_sticky) then |
| 766 |
call getstickyforce(r,pot,dudr,ljAtype_i,ljAtype_j) |
| 767 |
endif |
| 768 |
|
| 769 |
|
| 770 |
#ifdef IS_MPI |
| 771 |
eRow(i) = eRow(i) + pot*0.5 |
| 772 |
eCol(i) = eCol(i) + pot*0.5 |
| 773 |
#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 |
| 784 |
|
| 785 |
|
| 786 |
|
| 787 |
|
| 788 |
|
| 789 |
|
| 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 |
| 806 |
#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 |
| 819 |
|
| 820 |
|
| 821 |
|
| 822 |
end subroutine do_pair |
| 823 |
|
| 824 |
|
| 825 |
|
| 826 |
|
| 827 |
|
| 828 |
|
| 829 |
|
| 830 |
|
| 831 |
|
| 832 |
|
| 833 |
|
| 834 |
|
| 835 |
|
| 836 |
|
| 837 |
|
| 838 |
|
| 839 |
subroutine get_interatomic_vector(q_i,q_j,rx_ij,ry_ij,rz_ij,r_sq,r_ij) |
| 840 |
!---------------- Arguments------------------------------- |
| 841 |
!! index i |
| 842 |
|
| 843 |
!! Position array |
| 844 |
real (kind = dp), dimension(3) :: q_i |
| 845 |
real (kind = dp), dimension(3) :: q_j |
| 846 |
!! x component of vector between i and j |
| 847 |
real ( kind = dp ), intent(out) :: rx_ij |
| 848 |
!! y component of vector between i and j |
| 849 |
real ( kind = dp ), intent(out) :: ry_ij |
| 850 |
!! z component of vector between i and j |
| 851 |
real ( kind = dp ), intent(out) :: rz_ij |
| 852 |
!! magnitude of r squared |
| 853 |
real ( kind = dp ), intent(out) :: r_sq |
| 854 |
!! magnitude of vector r between atoms i and j. |
| 855 |
real ( kind = dp ), intent(out) :: r_ij |
| 856 |
!! wrap into periodic box. |
| 857 |
logical, intent(in) :: wrap |
| 858 |
|
| 859 |
!--------------- Local Variables--------------------------- |
| 860 |
!! Distance between i and j |
| 861 |
real( kind = dp ) :: d(3) |
| 862 |
!---------------- END DECLARATIONS------------------------- |
| 863 |
|
| 864 |
|
| 865 |
! Find distance between i and j |
| 866 |
d(1:3) = q_i(1:3) - q_j(1:3) |
| 867 |
|
| 868 |
! Wrap back into periodic box if necessary |
| 869 |
if ( wrap ) then |
| 870 |
d(1:3) = d(1:3) - thisSim%box(1:3) * sign(1.0_dp,thisSim%box(1:3)) * & |
| 871 |
int(abs(d(1:3)/thisSim%box(1:3) + 0.5_dp) |
| 872 |
end if |
| 873 |
|
| 874 |
! Find Magnitude of the vector |
| 875 |
r_sq = dot_product(d,d) |
| 876 |
r_ij = sqrt(r_sq) |
| 877 |
|
| 878 |
! Set each component for force calculation |
| 879 |
rx_ij = d(1) |
| 880 |
ry_ij = d(2) |
| 881 |
rz_ij = d(3) |
| 882 |
|
| 883 |
|
| 884 |
end subroutine get_interatomic_vector |
| 885 |
|
| 886 |
subroutine zero_module_variables() |
| 887 |
|
| 888 |
#ifndef IS_MPI |
| 889 |
|
| 890 |
pe = 0.0E0_DP |
| 891 |
tauTemp = 0.0_dp |
| 892 |
fTemp = 0.0_dp |
| 893 |
tTemp = 0.0_dp |
| 894 |
#else |
| 895 |
qRow = 0.0_dp |
| 896 |
qCol = 0.0_dp |
| 897 |
|
| 898 |
muRow = 0.0_dp |
| 899 |
muCol = 0.0_dp |
| 900 |
|
| 901 |
u_lRow = 0.0_dp |
| 902 |
u_lCol = 0.0_dp |
| 903 |
|
| 904 |
ARow = 0.0_dp |
| 905 |
ACol = 0.0_dp |
| 906 |
|
| 907 |
fRow = 0.0_dp |
| 908 |
fCol = 0.0_dp |
| 909 |
|
| 910 |
|
| 911 |
tRow = 0.0_dp |
| 912 |
tCol = 0.0_dp |
| 913 |
|
| 914 |
|
| 915 |
|
| 916 |
eRow = 0.0_dp |
| 917 |
eCol = 0.0_dp |
| 918 |
eTemp = 0.0_dp |
| 919 |
#endif |
| 920 |
|
| 921 |
end subroutine zero_module_variables |
| 922 |
|
| 923 |
#ifdef IS_MPI |
| 924 |
!! Function to properly build neighbor lists in MPI using newtons 3rd law. |
| 925 |
!! We don't want 2 processors doing the same i j pair twice. |
| 926 |
!! Also checks to see if i and j are the same particle. |
| 927 |
function mpi_cycle_jLoop(i,j) result(do_cycle) |
| 928 |
!--------------- Arguments-------------------------- |
| 929 |
! Index i |
| 930 |
integer,intent(in) :: i |
| 931 |
! Index j |
| 932 |
integer,intent(in) :: j |
| 933 |
! Result do_cycle |
| 934 |
logical :: do_cycle |
| 935 |
!--------------- Local variables-------------------- |
| 936 |
integer :: tag_i |
| 937 |
integer :: tag_j |
| 938 |
!--------------- END DECLARATIONS------------------ |
| 939 |
tag_i = tagRow(i) |
| 940 |
tag_j = tagColumn(j) |
| 941 |
|
| 942 |
do_cycle = .false. |
| 943 |
|
| 944 |
if (tag_i == tag_j) then |
| 945 |
do_cycle = .true. |
| 946 |
return |
| 947 |
end if |
| 948 |
|
| 949 |
if (tag_i < tag_j) then |
| 950 |
if (mod(tag_i + tag_j,2) == 0) do_cycle = .true. |
| 951 |
return |
| 952 |
else |
| 953 |
if (mod(tag_i + tag_j,2) == 1) do_cycle = .true. |
| 954 |
endif |
| 955 |
end function mpi_cycle_jLoop |
| 956 |
#endif |
| 957 |
|
| 958 |
end module do_Forces |
