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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 1.9 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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> |
!! @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 |
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use simulation |
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use definitions |
| 14 |
< |
use forceGlobals |
| 15 |
< |
use atype_typedefs |
| 16 |
< |
use neighborLists |
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< |
|
| 18 |
< |
|
| 14 |
> |
use atype_module |
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> |
use neighborLists |
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use lj |
| 17 |
< |
use sticky_FF |
| 17 |
> |
use sticky_pair |
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use dipole_dipole |
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– |
use gb_FF |
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|
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#ifdef IS_MPI |
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use mpiSimulation |
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implicit none |
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PRIVATE |
| 25 |
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|
| 26 |
< |
public :: do_force_loop |
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> |
logical, save :: do_forces_initialized = .false. |
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> |
logical, save :: FF_uses_LJ |
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> |
logical, save :: FF_uses_sticky |
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> |
logical, save :: FF_uses_dipoles |
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> |
logical, save :: FF_uses_RF |
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> |
logical, save :: FF_uses_GB |
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> |
logical, save :: FF_uses_EAM |
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|
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– |
contains |
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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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< |
!-------------------------------------------------------------> |
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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 ), 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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> |
public :: init_FF |
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> |
public :: do_force_loop |
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|
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< |
!! Magnitude dipole moment |
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< |
real( kind = dp ), dimension(3,getNlocal()) :: mu |
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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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> |
contains |
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|
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< |
!! Stress Tensor |
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< |
real( kind = dp), dimension(9) :: tau |
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> |
subroutine init_FF(thisStat) |
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> |
integer, intent(out) :: thisStat |
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> |
integer :: my_status |
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> |
character(len = 100) :: mix_Policy |
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|
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< |
real ( kind = dp ) :: potE |
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< |
logical ( kind = 2) :: do_pot |
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< |
integer :: FFerror |
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< |
|
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> |
! be a smarter subroutine. |
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> |
mix_Policy = "FIXME" |
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> |
thisStat = 0 |
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> |
call init_lj_FF(mix_Policy,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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< |
type(atype), pointer :: Atype_i |
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< |
type(atype), pointer :: Atype_j |
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> |
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 |
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> |
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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> |
!-------------------------------------------------------------> |
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> |
subroutine do_force_loop(q, A, u_l, f, t, tau, pot, do_pot_c, do_stress_c, & |
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> |
error) |
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> |
!! Position array provided by C, dimensioned by getNlocal |
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> |
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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< |
|
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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 |
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< |
integer :: nlist |
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< |
integer :: j_start |
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< |
|
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< |
real( kind = DP ) :: r_ij, pot, ftmp, dudr, d2, drdx1, kt1, kt2, kt3, ktmp |
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< |
|
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< |
real( kind = DP ) :: rx_ij, ry_ij, rz_ij, rijsq |
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< |
real( kind = DP ) :: rlistsq, rcutsq,rlist,rcut |
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< |
|
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< |
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< |
! a rig that need to be fixed. |
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< |
#ifdef IS_MPI |
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< |
real( kind = dp ) :: pe_local |
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< |
integer :: nlocal |
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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 :: nrow |
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< |
integer :: ncol |
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< |
integer :: natoms |
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< |
integer :: neighborListSize |
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< |
integer :: listerror |
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< |
!! should we calculate the stress tensor |
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< |
logical :: do_stress = .false. |
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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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– |
FFerror = 0 |
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– |
|
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– |
! Make sure we are properly initialized. |
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– |
if (.not. isFFInit) then |
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– |
write(default_error,*) "ERROR: lj_FF has not been properly initialized" |
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– |
FFerror = -1 |
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– |
return |
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– |
endif |
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#ifdef IS_MPI |
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< |
if (.not. isMPISimSet()) then |
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< |
write(default_error,*) "ERROR: mpiSimulation has not been properly initialized" |
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< |
FFerror = -1 |
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< |
return |
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< |
endif |
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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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< |
!! initialize local variables |
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< |
natoms = getNlocal() |
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< |
call getRcut(rcut,rcut2=rcutsq) |
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< |
call getRlist(rlist,rlistsq) |
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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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< |
!! Find ensemble |
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< |
if (isEnsemble("NPT")) do_stress = .true. |
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< |
!! set to wrap |
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< |
if (isPBC()) wrap = .true. |
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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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< |
|
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< |
|
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< |
|
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< |
!! See if we need to update neighbor lists |
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< |
call check(q,update_nlist) |
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< |
|
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< |
!--------------WARNING........................... |
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< |
! Zero variables, NOTE:::: Forces are zeroed in C |
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< |
! Zeroing them here could delete previously computed |
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< |
! Forces. |
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< |
!------------------------------------------------ |
| 142 |
< |
call zero_module_variables() |
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< |
|
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< |
|
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< |
! communicate MPI positions |
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> |
! Gather all information needed by all force loops: |
| 130 |
> |
|
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#ifdef IS_MPI |
| 132 |
+ |
|
| 133 |
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call gather(q,q_Row,plan_row3d) |
| 134 |
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call gather(q,q_Col,plan_col3d) |
| 135 |
< |
|
| 136 |
< |
call gather(u_l,u_l_Row,plan_row3d) |
| 137 |
< |
call gather(u_l,u_l_Col,plan_col3d) |
| 138 |
< |
|
| 139 |
< |
call gather(A,A_Row,plan_row_rotation) |
| 140 |
< |
call gather(A,A_Col,plan_col_rotation) |
| 135 |
> |
|
| 136 |
> |
if (FF_UsesDirectionalAtoms() .and. SimUsesDirectionalAtoms()) then |
| 137 |
> |
call gather(u_l,u_l_Row,plan_row3d) |
| 138 |
> |
call gather(u_l,u_l_Col,plan_col3d) |
| 139 |
> |
|
| 140 |
> |
call gather(A,A_Row,plan_row_rotation) |
| 141 |
> |
call gather(A,A_Col,plan_col_rotation) |
| 142 |
> |
endif |
| 143 |
> |
|
| 144 |
|
#endif |
| 145 |
< |
|
| 146 |
< |
|
| 145 |
> |
|
| 146 |
> |
if (FF_RequiresPrepairCalc() .and. SimRequiresPrepairCalc()) then |
| 147 |
> |
!! See if we need to update neighbor lists |
| 148 |
> |
call checkNeighborList(nlocal, q, rcut, rlist, update_nlist) |
| 149 |
> |
!! if_mpi_gather_stuff_for_prepair |
| 150 |
> |
!! do_prepair_loop_if_needed |
| 151 |
> |
!! if_mpi_scatter_stuff_from_prepair |
| 152 |
> |
!! if_mpi_gather_stuff_from_prepair_to_main_loop |
| 153 |
> |
else |
| 154 |
> |
!! See if we need to update neighbor lists |
| 155 |
> |
call checkNeighborList(nlocal, q, rcut, rlist, update_nlist) |
| 156 |
> |
endif |
| 157 |
> |
|
| 158 |
|
#ifdef IS_MPI |
| 159 |
|
|
| 160 |
|
if (update_nlist) then |
| 161 |
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|
| 162 |
< |
! save current configuration, contruct neighbor list, |
| 163 |
< |
! and calculate forces |
| 162 |
> |
!! save current configuration, construct neighbor list, |
| 163 |
> |
!! and calculate forces |
| 164 |
|
call save_neighborList(q) |
| 165 |
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|
| 166 |
|
neighborListSize = getNeighborListSize() |
| 167 |
< |
nlist = 0 |
| 167 |
> |
nlist = 0 |
| 168 |
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|
| 169 |
– |
nrow = getNrow(plan_row) |
| 170 |
– |
ncol = getNcol(plan_col) |
| 171 |
– |
nlocal = getNlocal() |
| 172 |
– |
|
| 169 |
|
do i = 1, nrow |
| 170 |
|
point(i) = nlist + 1 |
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– |
Atype_i => identPtrListRow(i)%this |
| 171 |
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|
| 172 |
|
inner: do j = 1, ncol |
| 178 |
– |
Atype_j => identPtrListColumn(j)%this |
| 173 |
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|
| 174 |
< |
call get_interatomic_vector(i,j,q_Row(:,i),q_Col(:,j),& |
| 181 |
< |
rxij,ryij,rzij,rijsq,r) |
| 174 |
> |
if (checkExcludes(i,j)) cycle inner |
| 175 |
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|
| 176 |
< |
! skip the loop if the atoms are identical |
| 184 |
< |
if (mpi_cycle_jLoop(i,j)) cycle inner: |
| 176 |
> |
call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) |
| 177 |
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|
| 178 |
|
if (rijsq < rlistsq) then |
| 179 |
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|
| 180 |
|
nlist = nlist + 1 |
| 181 |
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|
| 182 |
|
if (nlist > neighborListSize) then |
| 183 |
< |
call expandList(listerror) |
| 183 |
> |
call expandNeighborList(nlocal, listerror) |
| 184 |
|
if (listerror /= 0) then |
| 185 |
< |
FFerror = -1 |
| 185 |
> |
error = -1 |
| 186 |
|
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
| 187 |
|
return |
| 188 |
|
end if |
| 189 |
|
endif |
| 190 |
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|
| 191 |
|
list(nlist) = j |
| 192 |
< |
|
| 201 |
< |
|
| 192 |
> |
|
| 193 |
|
if (rijsq < rcutsq) then |
| 194 |
< |
call do_pair(Atype_i,Atype_j,i,j,r,rxij,ryij,rzij) |
| 194 |
> |
call do_pair(i, j, rijsq, d, do_pot, do_stress) |
| 195 |
|
endif |
| 196 |
|
endif |
| 197 |
|
enddo inner |
| 199 |
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|
| 200 |
|
point(nrow + 1) = nlist + 1 |
| 201 |
|
|
| 202 |
< |
else !! (update) |
| 202 |
> |
else !! (of update_check) |
| 203 |
|
|
| 204 |
|
! use the list to find the neighbors |
| 205 |
|
do i = 1, nrow |
| 207 |
|
JEND = POINT(i+1) - 1 |
| 208 |
|
! check thiat molecule i has neighbors |
| 209 |
|
if (jbeg .le. jend) then |
| 210 |
< |
|
| 220 |
< |
Atype_i => identPtrListRow(i)%this |
| 210 |
> |
|
| 211 |
|
do jnab = jbeg, jend |
| 212 |
|
j = list(jnab) |
| 213 |
< |
Atype_j = identPtrListColumn(j)%this |
| 214 |
< |
call get_interatomic_vector(i,j,q_Row(:,i),q_Col(:,j),& |
| 215 |
< |
rxij,ryij,rzij,rijsq,r) |
| 216 |
< |
|
| 227 |
< |
call do_pair(Atype_i,Atype_j,i,j,r,rxij,ryij,rzij) |
| 213 |
> |
|
| 214 |
> |
call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) |
| 215 |
> |
call do_pair(i, j, rijsq, d, do_pot, do_stress) |
| 216 |
> |
|
| 217 |
|
enddo |
| 218 |
|
endif |
| 219 |
|
enddo |
| 220 |
|
endif |
| 221 |
< |
|
| 221 |
> |
|
| 222 |
|
#else |
| 223 |
|
|
| 224 |
|
if (update_nlist) then |
| 230 |
|
neighborListSize = getNeighborListSize() |
| 231 |
|
nlist = 0 |
| 232 |
|
|
| 244 |
– |
|
| 233 |
|
do i = 1, natoms-1 |
| 234 |
|
point(i) = nlist + 1 |
| 235 |
< |
Atype_i => identPtrList(i)%this |
| 248 |
< |
|
| 235 |
> |
|
| 236 |
|
inner: do j = i+1, natoms |
| 237 |
< |
Atype_j => identPtrList(j)%this |
| 238 |
< |
call get_interatomic_vector(i,j,q(:,i),q(:,j),& |
| 239 |
< |
rxij,ryij,rzij,rijsq,r) |
| 237 |
> |
|
| 238 |
> |
if (checkExcludes(i,j)) cycle inner |
| 239 |
> |
|
| 240 |
> |
call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
| 241 |
|
|
| 242 |
|
if (rijsq < rlistsq) then |
| 243 |
< |
|
| 243 |
> |
|
| 244 |
|
nlist = nlist + 1 |
| 245 |
|
|
| 246 |
|
if (nlist > neighborListSize) then |
| 247 |
< |
call expandList(listerror) |
| 247 |
> |
call expandList(natoms, listerror) |
| 248 |
|
if (listerror /= 0) then |
| 249 |
< |
FFerror = -1 |
| 249 |
> |
error = -1 |
| 250 |
|
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
| 251 |
|
return |
| 252 |
|
end if |
| 253 |
|
endif |
| 254 |
|
|
| 255 |
|
list(nlist) = j |
| 256 |
< |
|
| 269 |
< |
|
| 256 |
> |
|
| 257 |
|
if (rijsq < rcutsq) then |
| 258 |
< |
call do_pair(Atype_i,Atype_j,i,j,r,rxij,ryij,rzij) |
| 258 |
> |
call do_pair(i, j, rijsq, d, do_pot, do_stress) |
| 259 |
|
endif |
| 260 |
|
endif |
| 261 |
|
enddo inner |
| 266 |
|
else !! (update) |
| 267 |
|
|
| 268 |
|
! use the list to find the neighbors |
| 269 |
< |
do i = 1, nrow |
| 269 |
> |
do i = 1, natoms-1 |
| 270 |
|
JBEG = POINT(i) |
| 271 |
|
JEND = POINT(i+1) - 1 |
| 272 |
|
! check thiat molecule i has neighbors |
| 273 |
|
if (jbeg .le. jend) then |
| 274 |
|
|
| 288 |
– |
Atype_i => identPtrList(i)%this |
| 275 |
|
do jnab = jbeg, jend |
| 276 |
|
j = list(jnab) |
| 277 |
< |
Atype_j = identPtrList(j)%this |
| 278 |
< |
call get_interatomic_vector(i,j,q(:,i),q(:,j),& |
| 279 |
< |
rxij,ryij,rzij,rijsq,r) |
| 280 |
< |
call do_pair(Atype_i,Atype_j,i,j,r,rxij,ryij,rzij) |
| 277 |
> |
|
| 278 |
> |
call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
| 279 |
> |
call do_pair(i, j, rijsq, d, do_pot, do_stress) |
| 280 |
> |
|
| 281 |
|
enddo |
| 282 |
|
endif |
| 283 |
|
enddo |
| 284 |
|
endif |
| 285 |
< |
|
| 285 |
> |
|
| 286 |
|
#endif |
| 287 |
< |
|
| 288 |
< |
|
| 287 |
> |
|
| 288 |
> |
! phew, done with main loop. |
| 289 |
> |
|
| 290 |
|
#ifdef IS_MPI |
| 304 |
– |
!! distribute all reaction field stuff (or anything for post-pair): |
| 305 |
– |
call scatter(rflRow,rflTemp1,plan_row3d) |
| 306 |
– |
call scatter(rflCol,rflTemp2,plan_col3d) |
| 307 |
– |
do i = 1,nlocal |
| 308 |
– |
rflTemp(1:3,i) = rflTemp1(1:3,i) + rflTemp2(1:3,i) |
| 309 |
– |
end do |
| 310 |
– |
#endif |
| 311 |
– |
|
| 312 |
– |
! This is the post-pair loop: |
| 313 |
– |
#ifdef IS_MPI |
| 314 |
– |
|
| 315 |
– |
if (system_has_postpair_atoms) then |
| 316 |
– |
do i = 1, nlocal |
| 317 |
– |
Atype_i => identPtrListRow(i)%this |
| 318 |
– |
call do_postpair(i, Atype_i) |
| 319 |
– |
enddo |
| 320 |
– |
endif |
| 321 |
– |
|
| 322 |
– |
#else |
| 323 |
– |
|
| 324 |
– |
if (system_has_postpair_atoms) then |
| 325 |
– |
do i = 1, natoms |
| 326 |
– |
Atype_i => identPtr(i)%this |
| 327 |
– |
call do_postpair(i, Atype_i) |
| 328 |
– |
enddo |
| 329 |
– |
endif |
| 330 |
– |
|
| 331 |
– |
#endif |
| 332 |
– |
|
| 333 |
– |
|
| 334 |
– |
#ifdef IS_MPI |
| 291 |
|
!!distribute forces |
| 292 |
< |
|
| 292 |
> |
|
| 293 |
|
call scatter(f_Row,f,plan_row3d) |
| 294 |
|
call scatter(f_Col,f_temp,plan_col3d) |
| 295 |
|
do i = 1,nlocal |
| 296 |
|
f(1:3,i) = f(1:3,i) + f_temp(1:3,i) |
| 297 |
|
end do |
| 298 |
< |
|
| 299 |
< |
if (doTorque()) then |
| 298 |
> |
|
| 299 |
> |
if (FF_UsesDirectionalAtoms() .and. SimUsesDirectionalAtoms()) then |
| 300 |
|
call scatter(t_Row,t,plan_row3d) |
| 301 |
|
call scatter(t_Col,t_temp,plan_col3d) |
| 302 |
< |
|
| 302 |
> |
|
| 303 |
|
do i = 1,nlocal |
| 304 |
|
t(1:3,i) = t(1:3,i) + t_temp(1:3,i) |
| 305 |
|
end do |
| 322 |
|
pot_local = pot_local + pot_Temp(i) |
| 323 |
|
enddo |
| 324 |
|
|
| 325 |
+ |
endif |
| 326 |
+ |
#endif |
| 327 |
+ |
|
| 328 |
+ |
if (FF_RequiresPostpairCalc() .and. SimRequiresPostpairCalc()) then |
| 329 |
+ |
|
| 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 (doStress()) then |
| 377 |
< |
mpi_allreduce(tau, tau_Temp,9,mpi_double_precision,mpi_sum, & |
| 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 |
< |
mpi_allreduce(virial, virial_Temp,1,mpi_double_precision,mpi_sum, & |
| 379 |
> |
call mpi_allreduce(virial, virial_Temp,1,mpi_double_precision,mpi_sum, & |
| 380 |
|
mpi_comm_world,mpi_err) |
| 381 |
|
endif |
| 382 |
|
|
| 383 |
< |
#endif |
| 383 |
> |
#else |
| 384 |
|
|
| 385 |
< |
if (doStress()) then |
| 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 |
|
|
| 400 |
|
|
| 401 |
|
end subroutine do_preForce |
| 402 |
|
|
| 403 |
< |
|
| 398 |
< |
|
| 399 |
< |
|
| 400 |
< |
|
| 401 |
< |
|
| 402 |
< |
|
| 403 |
< |
|
| 404 |
< |
|
| 405 |
< |
|
| 406 |
< |
|
| 407 |
< |
|
| 408 |
< |
|
| 409 |
< |
!! Calculate any post force loop components, i.e. reaction field, etc. |
| 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 |
< |
|
| 420 |
< |
|
| 421 |
< |
|
| 422 |
< |
|
| 423 |
< |
|
| 424 |
< |
|
| 425 |
< |
|
| 426 |
< |
|
| 427 |
< |
|
| 428 |
< |
|
| 429 |
< |
|
| 430 |
< |
|
| 431 |
< |
|
| 432 |
< |
subroutine do_pair(atype_i,atype_j,i,j,r_ij,rx_ij,ry_ij,rz_ij) |
| 433 |
< |
type (atype ), pointer, intent(inout) :: atype_i |
| 434 |
< |
type (atype ), pointer, intent(inout) :: atype_j |
| 435 |
< |
integer :: i |
| 436 |
< |
integer :: j |
| 437 |
< |
real ( kind = dp ), intent(inout) :: rx_ij |
| 438 |
< |
real ( kind = dp ), intent(inout) :: ry_ij |
| 439 |
< |
real ( kind = dp ), intent(inout) :: rz_ij |
| 440 |
< |
|
| 441 |
< |
|
| 442 |
< |
real( kind = dp ) :: fx = 0.0_dp |
| 443 |
< |
real( kind = dp ) :: fy = 0.0_dp |
| 444 |
< |
real( kind = dp ) :: fz = 0.0_dp |
| 445 |
< |
|
| 446 |
< |
real( kind = dp ) :: drdx = 0.0_dp |
| 447 |
< |
real( kind = dp ) :: drdy = 0.0_dp |
| 448 |
< |
real( kind = dp ) :: drdz = 0.0_dp |
| 428 |
> |
r = sqrt(rijsq) |
| 429 |
|
|
| 450 |
– |
|
| 430 |
|
#ifdef IS_MPI |
| 431 |
|
|
| 432 |
< |
if (Atype_i%is_LJ .and. Atype_j%is_LJ) then |
| 433 |
< |
call do_lj_pair(i, j, atype_i, atype_j, rx_ij, ry_ij, rz_ij, r_ij, & |
| 455 |
< |
pot, f) |
| 456 |
< |
endif |
| 432 |
> |
me_i = atid_row(i) |
| 433 |
> |
me_j = atid_col(j) |
| 434 |
|
|
| 435 |
< |
if (Atype_i%is_dp .and. Atype_j%is_dp) then |
| 435 |
> |
#else |
| 436 |
|
|
| 437 |
< |
call do_dipole_pair(i, j, atype_i, atype_j, rx_ij, ry_ij, rz_ij, r_ij, & |
| 438 |
< |
rt, rrf, pot, u_l, f, t) |
| 437 |
> |
me_i = atid(i) |
| 438 |
> |
me_j = atid(j) |
| 439 |
|
|
| 440 |
< |
if (do_reaction_field) then |
| 464 |
< |
call accumulate_rf(i, j, r_ij, rt, rrf) |
| 465 |
< |
endif |
| 440 |
> |
#endif |
| 441 |
|
|
| 467 |
– |
endif |
| 442 |
|
|
| 443 |
< |
if (Atype_i%is_sticky .and. Atype_j%is_sticky) then |
| 444 |
< |
call getstickyforce(r, pot, dudr, Atype_i, Atype_j) |
| 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 |
< |
#else |
| 453 |
< |
|
| 454 |
< |
if (Atype_i%is_LJ .and. Atype_j%is_LJ) then |
| 455 |
< |
call do_lj_pair(i, j, atype_i, atype_j, rx_ij, ry_ij, rz_ij, r_ij, & |
| 456 |
< |
pot, f) |
| 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 (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) |
| 470 |
> |
if (FF_uses_Sticky .and. SimUsesSticky()) then |
| 471 |
|
|
| 472 |
< |
if (do_reaction_field) then |
| 473 |
< |
call accumulate_rf(i, j, r_ij, rt, rrf) |
| 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 |
| 487 |
– |
|
| 479 |
|
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 |
– |
|
| 494 |
– |
#endif |
| 495 |
– |
|
| 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 |
< |
|
| 526 |
< |
|
| 527 |
< |
|
| 509 |
< |
|
| 510 |
< |
|
| 524 |
> |
|
| 525 |
> |
subroutine zero_work_arrays() |
| 526 |
> |
|
| 527 |
> |
#ifdef IS_MPI |
| 528 |
|
|
| 529 |
< |
|
| 530 |
< |
|
| 514 |
< |
subroutine get_interatomic_vector(q_i,q_j,rx_ij,ry_ij,rz_ij,r_sq,r_ij) |
| 515 |
< |
!---------------- Arguments------------------------------- |
| 516 |
< |
!! index i |
| 517 |
< |
|
| 518 |
< |
!! Position array |
| 519 |
< |
real (kind = dp), dimension(3) :: q_i |
| 520 |
< |
real (kind = dp), dimension(3) :: q_j |
| 521 |
< |
!! x component of vector between i and j |
| 522 |
< |
real ( kind = dp ), intent(out) :: rx_ij |
| 523 |
< |
!! y component of vector between i and j |
| 524 |
< |
real ( kind = dp ), intent(out) :: ry_ij |
| 525 |
< |
!! z component of vector between i and j |
| 526 |
< |
real ( kind = dp ), intent(out) :: rz_ij |
| 527 |
< |
!! magnitude of r squared |
| 528 |
< |
real ( kind = dp ), intent(out) :: r_sq |
| 529 |
< |
!! magnitude of vector r between atoms i and j. |
| 530 |
< |
real ( kind = dp ), intent(out) :: r_ij |
| 531 |
< |
!! wrap into periodic box. |
| 532 |
< |
logical, intent(in) :: wrap |
| 533 |
< |
|
| 534 |
< |
!--------------- Local Variables--------------------------- |
| 535 |
< |
!! Distance between i and j |
| 536 |
< |
real( kind = dp ) :: d(3) |
| 537 |
< |
!---------------- END DECLARATIONS------------------------- |
| 538 |
< |
|
| 539 |
< |
|
| 540 |
< |
! Find distance between i and j |
| 541 |
< |
d(1:3) = q_i(1:3) - q_j(1:3) |
| 542 |
< |
|
| 543 |
< |
! Wrap back into periodic box if necessary |
| 544 |
< |
if ( wrap ) then |
| 545 |
< |
d(1:3) = d(1:3) - thisSim%box(1:3) * sign(1.0_dp,thisSim%box(1:3)) * & |
| 546 |
< |
int(abs(d(1:3)/thisSim%box(1:3) + 0.5_dp) |
| 547 |
< |
end if |
| 529 |
> |
q_Row = 0.0_dp |
| 530 |
> |
q_Col = 0.0_dp |
| 531 |
|
|
| 532 |
< |
! Find Magnitude of the vector |
| 533 |
< |
r_sq = dot_product(d,d) |
| 551 |
< |
r_ij = sqrt(r_sq) |
| 552 |
< |
|
| 553 |
< |
! Set each component for force calculation |
| 554 |
< |
rx_ij = d(1) |
| 555 |
< |
ry_ij = d(2) |
| 556 |
< |
rz_ij = d(3) |
| 557 |
< |
|
| 558 |
< |
|
| 559 |
< |
end subroutine get_interatomic_vector |
| 560 |
< |
|
| 561 |
< |
subroutine zero_module_variables() |
| 562 |
< |
|
| 563 |
< |
#ifndef IS_MPI |
| 564 |
< |
|
| 565 |
< |
pe = 0.0E0_DP |
| 566 |
< |
tauTemp = 0.0_dp |
| 567 |
< |
fTemp = 0.0_dp |
| 568 |
< |
tTemp = 0.0_dp |
| 569 |
< |
#else |
| 570 |
< |
qRow = 0.0_dp |
| 571 |
< |
qCol = 0.0_dp |
| 532 |
> |
u_l_Row = 0.0_dp |
| 533 |
> |
u_l_Col = 0.0_dp |
| 534 |
|
|
| 535 |
< |
muRow = 0.0_dp |
| 536 |
< |
muCol = 0.0_dp |
| 535 |
> |
A_Row = 0.0_dp |
| 536 |
> |
A_Col = 0.0_dp |
| 537 |
|
|
| 538 |
< |
u_lRow = 0.0_dp |
| 539 |
< |
u_lCol = 0.0_dp |
| 540 |
< |
|
| 541 |
< |
ARow = 0.0_dp |
| 542 |
< |
ACol = 0.0_dp |
| 543 |
< |
|
| 544 |
< |
fRow = 0.0_dp |
| 583 |
< |
fCol = 0.0_dp |
| 584 |
< |
|
| 585 |
< |
|
| 586 |
< |
tRow = 0.0_dp |
| 587 |
< |
tCol = 0.0_dp |
| 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 |
< |
|
| 546 |
> |
pot_Row = 0.0_dp |
| 547 |
> |
pot_Col = 0.0_dp |
| 548 |
> |
pot_Temp = 0.0_dp |
| 549 |
|
|
| 591 |
– |
eRow = 0.0_dp |
| 592 |
– |
eCol = 0.0_dp |
| 593 |
– |
eTemp = 0.0_dp |
| 550 |
|
#endif |
| 551 |
|
|
| 552 |
< |
end subroutine zero_module_variables |
| 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 |
|
|
| 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. |
| 562 |
|
function checkExcludes(atom1,atom2) result(do_cycle) |
| 563 |
< |
!--------------- Arguments-------------------------- |
| 564 |
< |
! Index i |
| 563 |
> |
!--------------- Arguments-------------------------- |
| 564 |
> |
! Index i |
| 565 |
|
integer,intent(in) :: atom1 |
| 566 |
< |
! Index j |
| 566 |
> |
! Index j |
| 567 |
|
integer,intent(in), optional :: atom2 |
| 568 |
< |
! Result do_cycle |
| 568 |
> |
! Result do_cycle |
| 569 |
|
logical :: do_cycle |
| 570 |
< |
!--------------- Local variables-------------------- |
| 570 |
> |
!--------------- Local variables-------------------- |
| 571 |
|
integer :: tag_i |
| 572 |
|
integer :: tag_j |
| 573 |
< |
integer :: i |
| 574 |
< |
!--------------- END DECLARATIONS------------------ |
| 573 |
> |
integer :: i, j |
| 574 |
> |
!--------------- END DECLARATIONS------------------ |
| 575 |
|
do_cycle = .false. |
| 576 |
< |
|
| 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 |
| 582 |
> |
|
| 583 |
> |
!! Check global excludes first |
| 584 |
|
if (.not. present(atom2)) then |
| 585 |
< |
do i = 1,nGlobalExcludes |
| 585 |
> |
do i = 1, nExcludes_global |
| 586 |
|
if (excludeGlobal(i) == tag_i) then |
| 587 |
|
do_cycle = .true. |
| 588 |
|
return |
| 591 |
|
return !! return after checking globals |
| 592 |
|
end if |
| 593 |
|
|
| 594 |
< |
!! we return if j not present here. |
| 595 |
< |
tag_j = tagColumn(j) |
| 596 |
< |
|
| 637 |
< |
|
| 638 |
< |
|
| 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 |
< |
|
| 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 |
< |
|
| 610 |
< |
|
| 653 |
< |
do i = 1, nLocalExcludes |
| 654 |
< |
if (tag_i = excludes(1,i) .and. excludes(2,i) < 0) then |
| 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 |
< |
|
| 615 |
> |
|
| 616 |
> |
|
| 617 |
|
end function checkExcludes |
| 618 |
|
|
| 619 |
< |
|
| 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 |
