| 1 |
!! do_Forces.F90 |
| 2 |
!! module do_Forces |
| 3 |
!! Calculates Long Range forces. |
| 4 |
|
| 5 |
!! @author Charles F. Vardeman II |
| 6 |
!! @author Matthew Meineke |
| 7 |
!! @version $Id: do_Forces.F90,v 1.17 2003-03-13 00:33:18 chuckv Exp $, $Date: 2003-03-13 00:33:18 $, $Name: not supported by cvs2svn $, $Revision: 1.17 $ |
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module do_Forces |
| 12 |
use simulation |
| 13 |
use definitions |
| 14 |
use atype_module |
| 15 |
use neighborLists |
| 16 |
use lj |
| 17 |
use sticky_pair |
| 18 |
use dipole_dipole |
| 19 |
|
| 20 |
#ifdef IS_MPI |
| 21 |
use mpiSimulation |
| 22 |
#endif |
| 23 |
implicit none |
| 24 |
PRIVATE |
| 25 |
|
| 26 |
logical, save :: do_forces_initialized = .false. |
| 27 |
logical, save :: FF_uses_LJ |
| 28 |
logical, save :: FF_uses_sticky |
| 29 |
logical, save :: FF_uses_dipoles |
| 30 |
logical, save :: FF_uses_RF |
| 31 |
logical, save :: FF_uses_GB |
| 32 |
logical, save :: FF_uses_EAM |
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|
| 34 |
|
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public :: init_FF |
| 36 |
public :: do_force_loop |
| 37 |
|
| 38 |
contains |
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|
| 40 |
subroutine init_FF(thisStat) |
| 41 |
integer, intent(out) :: thisStat |
| 42 |
integer :: my_status |
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character(len = 100) :: mix_Policy |
| 44 |
|
| 45 |
! be a smarter subroutine. |
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mix_Policy = "FIXME" |
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thisStat = 0 |
| 48 |
call init_lj_FF(mix_Policy,my_status) |
| 49 |
if (my_status /= 0) then |
| 50 |
thisStat = -1 |
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return |
| 52 |
end if |
| 53 |
|
| 54 |
call check_sticky_FF(my_status) |
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if (my_status /= 0) then |
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thisStat = -1 |
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return |
| 58 |
end if |
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|
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do_forces_initialized = .true. |
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|
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end subroutine init_FF |
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|
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|
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|
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!! Does force loop over i,j pairs. Calls do_pair to calculates forces. |
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!-------------------------------------------------------------> |
| 68 |
subroutine do_force_loop(q, A, u_l, f, t, tau, pot, do_pot_c, do_stress_c, & |
| 69 |
error) |
| 70 |
!! Position array provided by C, dimensioned by getNlocal |
| 71 |
real ( kind = dp ), dimension(3,getNlocal()) :: q |
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!! Rotation Matrix for each long range particle in simulation. |
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real( kind = dp), dimension(9,getNlocal()) :: A |
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!! Unit vectors for dipoles (lab frame) |
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real( kind = dp ), dimension(3,getNlocal()) :: u_l |
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!! Force array provided by C, dimensioned by getNlocal |
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real ( kind = dp ), dimension(3,getNlocal()) :: f |
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!! Torsion array provided by C, dimensioned by getNlocal |
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real( kind = dp ), dimension(3,getNlocal()) :: t |
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!! Stress Tensor |
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real( kind = dp), dimension(9) :: tau |
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real ( kind = dp ) :: pot |
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logical ( kind = 2) :: do_pot_c, do_stress_c |
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logical :: do_pot |
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logical :: do_stress |
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#ifdef IS_MPI |
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real( kind = DP ) :: pot_local |
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integer :: nrow |
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integer :: ncol |
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#endif |
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integer :: nlocal |
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integer :: natoms |
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logical :: update_nlist |
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integer :: i, j, jbeg, jend, jnab |
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integer :: nlist |
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real( kind = DP ) :: rijsq, rlistsq, rcutsq, rlist, rcut |
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real(kind=dp),dimension(3) :: d |
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real(kind=dp) :: rfpot, mu_i, virial |
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integer :: me_i |
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logical :: is_dp_i |
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integer :: neighborListSize |
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integer :: listerror, error |
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integer :: localError |
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|
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!! initialize local variables |
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|
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#ifdef IS_MPI |
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nlocal = getNlocal() |
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nrow = getNrow(plan_row) |
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ncol = getNcol(plan_col) |
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#else |
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nlocal = getNlocal() |
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natoms = nlocal |
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#endif |
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|
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call getRcut(rcut,rc2=rcutsq) |
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call getRlist(rlist,rlistsq) |
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|
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call check_initialization(localError) |
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if ( localError .ne. 0 ) then |
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error = -1 |
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return |
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end if |
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call zero_work_arrays() |
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|
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do_pot = do_pot_c |
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do_stress = do_stress_c |
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|
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! Gather all information needed by all force loops: |
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|
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#ifdef IS_MPI |
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|
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call gather(q,q_Row,plan_row3d) |
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call gather(q,q_Col,plan_col3d) |
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|
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if (FF_UsesDirectionalAtoms() .and. SimUsesDirectionalAtoms()) then |
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call gather(u_l,u_l_Row,plan_row3d) |
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call gather(u_l,u_l_Col,plan_col3d) |
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|
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call gather(A,A_Row,plan_row_rotation) |
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call gather(A,A_Col,plan_col_rotation) |
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endif |
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|
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#endif |
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|
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if (FF_RequiresPrepairCalc() .and. SimRequiresPrepairCalc()) then |
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!! See if we need to update neighbor lists |
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call checkNeighborList(nlocal, q, rcut, rlist, update_nlist) |
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!! if_mpi_gather_stuff_for_prepair |
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!! do_prepair_loop_if_needed |
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!! if_mpi_scatter_stuff_from_prepair |
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!! if_mpi_gather_stuff_from_prepair_to_main_loop |
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else |
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!! See if we need to update neighbor lists |
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call checkNeighborList(nlocal, q, rcut, rlist, update_nlist) |
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endif |
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|
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#ifdef IS_MPI |
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|
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if (update_nlist) then |
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|
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!! save current configuration, construct neighbor list, |
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!! and calculate forces |
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call save_neighborList(q) |
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|
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neighborListSize = getNeighborListSize() |
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nlist = 0 |
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|
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do i = 1, nrow |
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point(i) = nlist + 1 |
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|
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inner: do j = 1, ncol |
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|
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if (checkExcludes(i,j)) cycle inner |
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|
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call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) |
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|
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if (rijsq < rlistsq) then |
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|
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nlist = nlist + 1 |
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|
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if (nlist > neighborListSize) then |
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call expandNeighborList(nlocal, listerror) |
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if (listerror /= 0) then |
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error = -1 |
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write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
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return |
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end if |
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endif |
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|
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list(nlist) = j |
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|
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if (rijsq < rcutsq) then |
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call do_pair(i, j, rijsq, d, do_pot, do_stress) |
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endif |
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endif |
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enddo inner |
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enddo |
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|
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point(nrow + 1) = nlist + 1 |
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|
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else !! (of update_check) |
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|
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! use the list to find the neighbors |
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do i = 1, nrow |
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JBEG = POINT(i) |
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JEND = POINT(i+1) - 1 |
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! check thiat molecule i has neighbors |
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if (jbeg .le. jend) then |
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|
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do jnab = jbeg, jend |
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j = list(jnab) |
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|
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call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) |
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call do_pair(i, j, rijsq, d, do_pot, do_stress) |
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|
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enddo |
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endif |
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enddo |
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endif |
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|
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#else |
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|
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if (update_nlist) then |
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|
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! save current configuration, contruct neighbor list, |
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! and calculate forces |
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call save_neighborList(q) |
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|
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neighborListSize = getNeighborListSize() |
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nlist = 0 |
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|
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do i = 1, natoms-1 |
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point(i) = nlist + 1 |
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|
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inner: do j = i+1, natoms |
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|
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if (checkExcludes(i,j)) cycle inner |
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|
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call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
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|
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if (rijsq < rlistsq) then |
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|
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nlist = nlist + 1 |
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|
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if (nlist > neighborListSize) then |
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call expandList(natoms, listerror) |
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if (listerror /= 0) then |
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error = -1 |
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write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
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return |
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end if |
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endif |
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|
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list(nlist) = j |
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|
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if (rijsq < rcutsq) then |
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call do_pair(i, j, rijsq, d, do_pot, do_stress) |
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endif |
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endif |
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enddo inner |
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enddo |
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|
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point(natoms) = nlist + 1 |
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|
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else !! (update) |
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|
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! use the list to find the neighbors |
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do i = 1, natoms-1 |
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JBEG = POINT(i) |
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JEND = POINT(i+1) - 1 |
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! check thiat molecule i has neighbors |
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if (jbeg .le. jend) then |
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|
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do jnab = jbeg, jend |
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j = list(jnab) |
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|
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call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
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call do_pair(i, j, rijsq, d, do_pot, do_stress) |
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|
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enddo |
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endif |
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enddo |
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endif |
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|
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#endif |
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|
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! phew, done with main loop. |
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|
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#ifdef IS_MPI |
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!!distribute forces |
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|
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call scatter(f_Row,f,plan_row3d) |
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call scatter(f_Col,f_temp,plan_col3d) |
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do i = 1,nlocal |
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f(1:3,i) = f(1:3,i) + f_temp(1:3,i) |
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end do |
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|
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if (FF_UsesDirectionalAtoms() .and. SimUsesDirectionalAtoms()) then |
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call scatter(t_Row,t,plan_row3d) |
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call scatter(t_Col,t_temp,plan_col3d) |
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|
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do i = 1,nlocal |
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t(1:3,i) = t(1:3,i) + t_temp(1:3,i) |
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end do |
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endif |
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|
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if (do_pot) then |
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! scatter/gather pot_row into the members of my column |
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call scatter(pot_Row, pot_Temp, plan_row) |
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|
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! scatter/gather pot_local into all other procs |
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! add resultant to get total pot |
| 314 |
do i = 1, nlocal |
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pot_local = pot_local + pot_Temp(i) |
| 316 |
enddo |
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|
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pot_Temp = 0.0_DP |
| 319 |
|
| 320 |
call scatter(pot_Col, pot_Temp, plan_col) |
| 321 |
do i = 1, nlocal |
| 322 |
pot_local = pot_local + pot_Temp(i) |
| 323 |
enddo |
| 324 |
|
| 325 |
endif |
| 326 |
#endif |
| 327 |
|
| 328 |
if (FF_RequiresPostpairCalc() .and. SimRequiresPostpairCalc()) then |
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|
| 330 |
if (FF_uses_RF .and. SimUsesRF()) then |
| 331 |
|
| 332 |
#ifdef IS_MPI |
| 333 |
call scatter(rf_Row,rf,plan_row3d) |
| 334 |
call scatter(rf_Col,rf_Temp,plan_col3d) |
| 335 |
do i = 1,nlocal |
| 336 |
rf(1:3,i) = rf(1:3,i) + rf_Temp(1:3,i) |
| 337 |
end do |
| 338 |
#endif |
| 339 |
|
| 340 |
do i = 1, getNlocal() |
| 341 |
|
| 342 |
rfpot = 0.0_DP |
| 343 |
#ifdef IS_MPI |
| 344 |
me_i = atid_row(i) |
| 345 |
#else |
| 346 |
me_i = atid(i) |
| 347 |
#endif |
| 348 |
call getElementProperty(atypes, me_i, "is_DP", is_DP_i) |
| 349 |
if ( is_DP_i ) then |
| 350 |
call getElementProperty(atypes, me_i, "dipole_moment", mu_i) |
| 351 |
!! The reaction field needs to include a self contribution |
| 352 |
!! to the field: |
| 353 |
call accumulate_self_rf(i, mu_i, u_l) |
| 354 |
!! Get the reaction field contribution to the |
| 355 |
!! potential and torques: |
| 356 |
call reaction_field_final(i, mu_i, u_l, rfpot, t, do_pot) |
| 357 |
#ifdef IS_MPI |
| 358 |
pot_local = pot_local + rfpot |
| 359 |
#else |
| 360 |
pot = pot + rfpot |
| 361 |
#endif |
| 362 |
endif |
| 363 |
enddo |
| 364 |
endif |
| 365 |
endif |
| 366 |
|
| 367 |
|
| 368 |
#ifdef IS_MPI |
| 369 |
|
| 370 |
if (do_pot) then |
| 371 |
pot = pot_local |
| 372 |
!! we assume the c code will do the allreduce to get the total potential |
| 373 |
!! we could do it right here if we needed to... |
| 374 |
endif |
| 375 |
|
| 376 |
if (do_stress) then |
| 377 |
call mpi_allreduce(tau, tau_Temp,9,mpi_double_precision,mpi_sum, & |
| 378 |
mpi_comm_world,mpi_err) |
| 379 |
call mpi_allreduce(virial, virial_Temp,1,mpi_double_precision,mpi_sum, & |
| 380 |
mpi_comm_world,mpi_err) |
| 381 |
endif |
| 382 |
|
| 383 |
#else |
| 384 |
|
| 385 |
if (do_stress) then |
| 386 |
tau = tau_Temp |
| 387 |
virial = virial_Temp |
| 388 |
endif |
| 389 |
|
| 390 |
#endif |
| 391 |
|
| 392 |
end subroutine do_force_loop |
| 393 |
|
| 394 |
|
| 395 |
!! Calculate any pre-force loop components and update nlist if necessary. |
| 396 |
subroutine do_preForce(updateNlist) |
| 397 |
logical, intent(inout) :: updateNlist |
| 398 |
|
| 399 |
|
| 400 |
|
| 401 |
end subroutine do_preForce |
| 402 |
|
| 403 |
!! Calculate any post force loop components, i.e. reaction field, etc. |
| 404 |
subroutine do_postForce() |
| 405 |
|
| 406 |
|
| 407 |
|
| 408 |
end subroutine do_postForce |
| 409 |
|
| 410 |
subroutine do_pair(i, j, rijsq, d, do_pot, do_stress) |
| 411 |
|
| 412 |
real( kind = dp ) :: pot |
| 413 |
real( kind = dp ), dimension(3,getNlocal()) :: u_l |
| 414 |
real (kind=dp), dimension(9,getNlocal()) :: A |
| 415 |
real (kind=dp), dimension(3,getNlocal()) :: f |
| 416 |
real (kind=dp), dimension(3,getNlocal()) :: t |
| 417 |
|
| 418 |
logical, intent(inout) :: do_pot, do_stress |
| 419 |
integer, intent(in) :: i, j |
| 420 |
real ( kind = dp ), intent(inout) :: rijsq |
| 421 |
real ( kind = dp ) :: r |
| 422 |
real ( kind = dp ), intent(inout) :: d(3) |
| 423 |
logical :: is_LJ_i, is_LJ_j |
| 424 |
logical :: is_DP_i, is_DP_j |
| 425 |
logical :: is_Sticky_i, is_Sticky_j |
| 426 |
integer :: me_i, me_j |
| 427 |
|
| 428 |
r = sqrt(rijsq) |
| 429 |
|
| 430 |
#ifdef IS_MPI |
| 431 |
|
| 432 |
me_i = atid_row(i) |
| 433 |
me_j = atid_col(j) |
| 434 |
|
| 435 |
#else |
| 436 |
|
| 437 |
me_i = atid(i) |
| 438 |
me_j = atid(j) |
| 439 |
|
| 440 |
#endif |
| 441 |
|
| 442 |
|
| 443 |
if (FF_uses_LJ .and. SimUsesLJ()) then |
| 444 |
call getElementProperty(atypes, me_i, "is_LJ", is_LJ_i) |
| 445 |
call getElementProperty(atypes, me_j, "is_LJ", is_LJ_j) |
| 446 |
|
| 447 |
if ( is_LJ_i .and. is_LJ_j ) & |
| 448 |
call do_lj_pair(i, j, d, r, rijsq, pot, f, do_pot, do_stress) |
| 449 |
endif |
| 450 |
|
| 451 |
|
| 452 |
if (FF_uses_dipoles .and. SimUsesDipoles()) then |
| 453 |
call getElementProperty(atypes, me_i, "is_DP", is_DP_i) |
| 454 |
call getElementProperty(atypes, me_j, "is_DP", is_DP_j) |
| 455 |
|
| 456 |
if ( is_DP_i .and. is_DP_j ) then |
| 457 |
|
| 458 |
call do_dipole_pair(i, j, d, r, pot, u_l, f, t, do_pot, do_stress) |
| 459 |
|
| 460 |
if (FF_uses_RF .and. SimUsesRF()) then |
| 461 |
|
| 462 |
call accumulate_rf(i, j, r, u_l) |
| 463 |
call rf_correct_forces(i, j, d, r, u_l, f, do_stress) |
| 464 |
|
| 465 |
endif |
| 466 |
|
| 467 |
endif |
| 468 |
endif |
| 469 |
|
| 470 |
if (FF_uses_Sticky .and. SimUsesSticky()) then |
| 471 |
|
| 472 |
call getElementProperty(atypes, me_i, "is_Sticky", is_Sticky_i) |
| 473 |
call getElementProperty(atypes, me_j, "is_Sticky", is_Sticky_j) |
| 474 |
|
| 475 |
if ( is_Sticky_i .and. is_Sticky_j ) then |
| 476 |
call do_sticky_pair(i, j, d, r, rijsq, A, pot, f, t, & |
| 477 |
do_pot, do_stress) |
| 478 |
endif |
| 479 |
endif |
| 480 |
|
| 481 |
end subroutine do_pair |
| 482 |
|
| 483 |
|
| 484 |
subroutine get_interatomic_vector(q_i, q_j, d, r_sq) |
| 485 |
|
| 486 |
real (kind = dp), dimension(3) :: q_i |
| 487 |
real (kind = dp), dimension(3) :: q_j |
| 488 |
real ( kind = dp ), intent(out) :: r_sq |
| 489 |
real( kind = dp ) :: d(3) |
| 490 |
|
| 491 |
d(1:3) = q_i(1:3) - q_j(1:3) |
| 492 |
|
| 493 |
! Wrap back into periodic box if necessary |
| 494 |
if ( SimUsesPBC() ) then |
| 495 |
d(1:3) = d(1:3) - box(1:3) * sign(1.0_dp,box(1:3)) * & |
| 496 |
int(abs(d(1:3)/box(1:3) + 0.5_dp)) |
| 497 |
endif |
| 498 |
|
| 499 |
r_sq = dot_product(d,d) |
| 500 |
|
| 501 |
end subroutine get_interatomic_vector |
| 502 |
|
| 503 |
subroutine check_initialization(error) |
| 504 |
integer, intent(out) :: error |
| 505 |
|
| 506 |
error = 0 |
| 507 |
! Make sure we are properly initialized. |
| 508 |
if (.not. do_Forces_initialized) then |
| 509 |
write(default_error,*) "ERROR: do_Forces has not been initialized!" |
| 510 |
error = -1 |
| 511 |
return |
| 512 |
endif |
| 513 |
#ifdef IS_MPI |
| 514 |
if (.not. isMPISimSet()) then |
| 515 |
write(default_error,*) "ERROR: mpiSimulation has not been initialized!" |
| 516 |
error = -1 |
| 517 |
return |
| 518 |
endif |
| 519 |
#endif |
| 520 |
|
| 521 |
return |
| 522 |
end subroutine check_initialization |
| 523 |
|
| 524 |
|
| 525 |
subroutine zero_work_arrays() |
| 526 |
|
| 527 |
#ifdef IS_MPI |
| 528 |
|
| 529 |
q_Row = 0.0_dp |
| 530 |
q_Col = 0.0_dp |
| 531 |
|
| 532 |
u_l_Row = 0.0_dp |
| 533 |
u_l_Col = 0.0_dp |
| 534 |
|
| 535 |
A_Row = 0.0_dp |
| 536 |
A_Col = 0.0_dp |
| 537 |
|
| 538 |
f_Row = 0.0_dp |
| 539 |
f_Col = 0.0_dp |
| 540 |
f_Temp = 0.0_dp |
| 541 |
|
| 542 |
t_Row = 0.0_dp |
| 543 |
t_Col = 0.0_dp |
| 544 |
t_Temp = 0.0_dp |
| 545 |
|
| 546 |
pot_Row = 0.0_dp |
| 547 |
pot_Col = 0.0_dp |
| 548 |
pot_Temp = 0.0_dp |
| 549 |
|
| 550 |
#endif |
| 551 |
|
| 552 |
tau_Temp = 0.0_dp |
| 553 |
virial_Temp = 0.0_dp |
| 554 |
|
| 555 |
end subroutine zero_work_arrays |
| 556 |
|
| 557 |
|
| 558 |
!! Function to properly build neighbor lists in MPI using newtons 3rd law. |
| 559 |
!! We don't want 2 processors doing the same i j pair twice. |
| 560 |
!! Also checks to see if i and j are the same particle. |
| 561 |
|
| 562 |
function checkExcludes(atom1,atom2) result(do_cycle) |
| 563 |
!--------------- Arguments-------------------------- |
| 564 |
! Index i |
| 565 |
integer,intent(in) :: atom1 |
| 566 |
! Index j |
| 567 |
integer,intent(in), optional :: atom2 |
| 568 |
! Result do_cycle |
| 569 |
logical :: do_cycle |
| 570 |
!--------------- Local variables-------------------- |
| 571 |
integer :: tag_i |
| 572 |
integer :: tag_j |
| 573 |
integer :: i, j |
| 574 |
!--------------- END DECLARATIONS------------------ |
| 575 |
do_cycle = .false. |
| 576 |
|
| 577 |
#ifdef IS_MPI |
| 578 |
tag_i = tagRow(atom1) |
| 579 |
#else |
| 580 |
tag_i = tag(atom1) |
| 581 |
#endif |
| 582 |
|
| 583 |
!! Check global excludes first |
| 584 |
if (.not. present(atom2)) then |
| 585 |
do i = 1, nExcludes_global |
| 586 |
if (excludeGlobal(i) == tag_i) then |
| 587 |
do_cycle = .true. |
| 588 |
return |
| 589 |
end if |
| 590 |
end do |
| 591 |
return !! return after checking globals |
| 592 |
end if |
| 593 |
|
| 594 |
!! we return if atom2 not present here. |
| 595 |
tag_j = tagColumn(atom2) |
| 596 |
|
| 597 |
if (tag_i == tag_j) then |
| 598 |
do_cycle = .true. |
| 599 |
return |
| 600 |
end if |
| 601 |
|
| 602 |
if (tag_i < tag_j) then |
| 603 |
if (mod(tag_i + tag_j,2) == 0) do_cycle = .true. |
| 604 |
return |
| 605 |
else |
| 606 |
if (mod(tag_i + tag_j,2) == 1) do_cycle = .true. |
| 607 |
endif |
| 608 |
|
| 609 |
do i = 1, nExcludes_local |
| 610 |
if ((tag_i == excludesLocal(1,i)) .and. (excludesLocal(2,i) < 0)) then |
| 611 |
do_cycle = .true. |
| 612 |
return |
| 613 |
end if |
| 614 |
end do |
| 615 |
|
| 616 |
|
| 617 |
end function checkExcludes |
| 618 |
|
| 619 |
function FF_UsesDirectionalAtoms() result(doesit) |
| 620 |
logical :: doesit |
| 621 |
doesit = FF_uses_dipoles .or. FF_uses_sticky .or. & |
| 622 |
FF_uses_GB .or. FF_uses_RF |
| 623 |
end function FF_UsesDirectionalAtoms |
| 624 |
|
| 625 |
function FF_RequiresPrepairCalc() result(doesit) |
| 626 |
logical :: doesit |
| 627 |
doesit = FF_uses_EAM |
| 628 |
end function FF_RequiresPrepairCalc |
| 629 |
|
| 630 |
function FF_RequiresPostpairCalc() result(doesit) |
| 631 |
logical :: doesit |
| 632 |
doesit = FF_uses_RF |
| 633 |
end function FF_RequiresPostpairCalc |
| 634 |
|
| 635 |
end module do_Forces |
