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chuckv |
306 |
!! do_Forces.F90 |
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!! module do_Forces |
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chuckv |
292 |
!! Calculates Long Range forces. |
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chuckv |
306 |
|
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chuckv |
292 |
!! @author Charles F. Vardeman II |
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!! @author Matthew Meineke |
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mmeineke |
367 |
!! @version $Id: do_Forces.F90,v 1.26 2003-03-19 17:29:49 mmeineke Exp $, $Date: 2003-03-19 17:29:49 $, $Name: not supported by cvs2svn $, $Revision: 1.26 $ |
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chuckv |
292 |
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module do_Forces |
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gezelter |
360 |
use force_globals |
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chuckv |
292 |
use simulation |
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use definitions |
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gezelter |
328 |
use atype_module |
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gezelter |
325 |
use neighborLists |
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gezelter |
330 |
use lj |
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use sticky_pair |
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gezelter |
309 |
use dipole_dipole |
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gezelter |
332 |
use reaction_field |
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gezelter |
364 |
use gb_pair |
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chuckv |
292 |
#ifdef IS_MPI |
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use mpiSimulation |
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#endif |
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gezelter |
356 |
|
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chuckv |
292 |
implicit none |
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PRIVATE |
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gezelter |
356 |
#define __FORTRAN90 |
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#include "fForceField.h" |
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gezelter |
329 |
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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chuckv |
292 |
|
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gezelter |
329 |
public :: init_FF |
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gezelter |
330 |
public :: do_force_loop |
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gezelter |
329 |
|
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chuckv |
292 |
contains |
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gezelter |
358 |
subroutine init_FF(LJMIXPOLICY, use_RF_c, thisStat) |
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gezelter |
356 |
|
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gezelter |
358 |
integer, intent(in) :: LJMIXPOLICY |
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mmeineke |
359 |
logical, intent(in) :: use_RF_c |
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gezelter |
356 |
|
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chuckv |
331 |
integer, intent(out) :: thisStat |
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gezelter |
332 |
integer :: my_status, nMatches |
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integer, pointer :: MatchList(:) |
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gezelter |
360 |
real(kind=dp) :: rcut, rrf, rt, dielect |
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gezelter |
329 |
|
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gezelter |
332 |
!! assume things are copacetic, unless they aren't |
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chuckv |
331 |
thisStat = 0 |
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gezelter |
356 |
|
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!! Fortran's version of a cast: |
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gezelter |
358 |
FF_uses_RF = use_RF_c |
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gezelter |
332 |
|
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!! init_FF is called *after* all of the atom types have been |
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!! defined in atype_module using the new_atype subroutine. |
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!! |
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!! this will scan through the known atypes and figure out what |
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!! interactions are used by the force field. |
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gezelter |
358 |
|
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gezelter |
332 |
FF_uses_LJ = .false. |
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FF_uses_sticky = .false. |
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FF_uses_dipoles = .false. |
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FF_uses_GB = .false. |
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FF_uses_EAM = .false. |
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call getMatchingElementList(atypes, "is_LJ", .true., nMatches, MatchList) |
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deallocate(MatchList) |
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if (nMatches .gt. 0) FF_uses_LJ = .true. |
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gezelter |
358 |
|
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gezelter |
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call getMatchingElementList(atypes, "is_DP", .true., nMatches, MatchList) |
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deallocate(MatchList) |
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if (nMatches .gt. 0) FF_uses_dipoles = .true. |
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gezelter |
358 |
|
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gezelter |
332 |
call getMatchingElementList(atypes, "is_Sticky", .true., nMatches, & |
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MatchList) |
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deallocate(MatchList) |
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if (nMatches .gt. 0) FF_uses_Sticky = .true. |
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call getMatchingElementList(atypes, "is_GB", .true., nMatches, MatchList) |
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deallocate(MatchList) |
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if (nMatches .gt. 0) FF_uses_GB = .true. |
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gezelter |
358 |
|
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gezelter |
332 |
call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList) |
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deallocate(MatchList) |
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if (nMatches .gt. 0) FF_uses_EAM = .true. |
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gezelter |
358 |
|
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gezelter |
356 |
!! check to make sure the FF_uses_RF setting makes sense |
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gezelter |
358 |
|
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gezelter |
360 |
if (FF_uses_dipoles) then |
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rrf = getRrf() |
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rt = getRt() |
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call initialize_dipole(rrf, rt) |
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if (FF_uses_RF) then |
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dielect = getDielect() |
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call initialize_rf(rrf, rt, dielect) |
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endif |
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else |
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if (FF_uses_RF) then |
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gezelter |
332 |
write(default_error,*) 'Using Reaction Field with no dipoles? Huh?' |
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thisStat = -1 |
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return |
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endif |
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endif |
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gezelter |
356 |
|
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if (FF_uses_LJ) then |
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gezelter |
358 |
|
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gezelter |
360 |
call getRcut(rcut) |
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gezelter |
358 |
select case (LJMIXPOLICY) |
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case (LB_MIXING_RULE) |
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gezelter |
360 |
call init_lj_FF(LB_MIXING_RULE, rcut, my_status) |
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gezelter |
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case (EXPLICIT_MIXING_RULE) |
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gezelter |
360 |
call init_lj_FF(EXPLICIT_MIXING_RULE, rcut, my_status) |
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gezelter |
356 |
case default |
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write(default_error,*) 'unknown LJ Mixing Policy!' |
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thisStat = -1 |
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return |
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gezelter |
358 |
end select |
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gezelter |
356 |
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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endif |
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if (FF_uses_sticky) then |
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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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endif |
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gezelter |
332 |
|
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gezelter |
364 |
if (FF_uses_GB) then |
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call check_gb_pair_FF(my_status) |
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if (my_status .ne. 0) then |
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thisStat = -1 |
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return |
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endif |
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endif |
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if (FF_uses_GB .and. FF_uses_LJ) then |
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endif |
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gezelter |
329 |
do_forces_initialized = .true. |
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end subroutine init_FF |
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gezelter |
358 |
|
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gezelter |
329 |
|
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gezelter |
317 |
!! Does force loop over i,j pairs. Calls do_pair to calculates forces. |
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gezelter |
358 |
!-------------------------------------------------------------> |
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gezelter |
325 |
subroutine do_force_loop(q, A, u_l, f, t, tau, pot, do_pot_c, do_stress_c, & |
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gezelter |
329 |
error) |
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gezelter |
317 |
!! Position array provided by C, dimensioned by getNlocal |
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chuckv |
292 |
real ( kind = dp ), dimension(3,getNlocal()) :: q |
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gezelter |
317 |
!! Rotation Matrix for each long range particle in simulation. |
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gezelter |
325 |
real( kind = dp), dimension(9,getNlocal()) :: A |
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gezelter |
317 |
!! Unit vectors for dipoles (lab frame) |
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chuckv |
292 |
real( kind = dp ), dimension(3,getNlocal()) :: u_l |
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gezelter |
317 |
!! Force array provided by C, dimensioned by getNlocal |
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chuckv |
292 |
real ( kind = dp ), dimension(3,getNlocal()) :: f |
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gezelter |
317 |
!! Torsion array provided by C, dimensioned by getNlocal |
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gezelter |
325 |
real( kind = dp ), dimension(3,getNlocal()) :: t |
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gezelter |
317 |
!! Stress Tensor |
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gezelter |
325 |
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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gezelter |
329 |
logical :: do_pot |
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logical :: do_stress |
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gezelter |
317 |
#ifdef IS_MPI |
176 |
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real( kind = DP ) :: pot_local |
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gezelter |
329 |
integer :: nrow |
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integer :: ncol |
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gezelter |
317 |
#endif |
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gezelter |
330 |
integer :: nlocal |
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gezelter |
329 |
integer :: natoms |
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gezelter |
325 |
logical :: update_nlist |
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integer :: i, j, jbeg, jend, jnab |
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gezelter |
317 |
integer :: nlist |
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gezelter |
325 |
real( kind = DP ) :: rijsq, rlistsq, rcutsq, rlist, rcut |
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gezelter |
330 |
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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gezelter |
317 |
integer :: neighborListSize |
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gezelter |
330 |
integer :: listerror, error |
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chuckv |
331 |
integer :: localError |
193 |
chuckv |
292 |
|
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gezelter |
329 |
!! initialize local variables |
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gezelter |
325 |
|
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chuckv |
292 |
#ifdef IS_MPI |
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gezelter |
329 |
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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chuckv |
292 |
#endif |
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gezelter |
329 |
|
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chuckv |
331 |
call getRcut(rcut,rc2=rcutsq) |
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gezelter |
317 |
call getRlist(rlist,rlistsq) |
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chuckv |
331 |
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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gezelter |
329 |
call zero_work_arrays() |
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do_pot = do_pot_c |
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do_stress = do_stress_c |
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! Gather all information needed by all force loops: |
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gezelter |
317 |
|
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gezelter |
329 |
#ifdef IS_MPI |
221 |
chuckv |
292 |
|
222 |
gezelter |
309 |
call gather(q,q_Row,plan_row3d) |
223 |
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call gather(q,q_Col,plan_col3d) |
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gezelter |
329 |
|
225 |
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if (FF_UsesDirectionalAtoms() .and. SimUsesDirectionalAtoms()) then |
226 |
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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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229 |
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call gather(A,A_Row,plan_row_rotation) |
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call gather(A,A_Col,plan_col_rotation) |
231 |
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endif |
232 |
gezelter |
317 |
|
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gezelter |
329 |
#endif |
234 |
gezelter |
317 |
|
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gezelter |
329 |
if (FF_RequiresPrepairCalc() .and. SimRequiresPrepairCalc()) then |
236 |
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!! See if we need to update neighbor lists |
237 |
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call checkNeighborList(nlocal, q, rcut, rlist, update_nlist) |
238 |
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!! if_mpi_gather_stuff_for_prepair |
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!! do_prepair_loop_if_needed |
240 |
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!! if_mpi_scatter_stuff_from_prepair |
241 |
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!! if_mpi_gather_stuff_from_prepair_to_main_loop |
242 |
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else |
243 |
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!! See if we need to update neighbor lists |
244 |
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call checkNeighborList(nlocal, q, rcut, rlist, update_nlist) |
245 |
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endif |
246 |
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|
247 |
gezelter |
297 |
#ifdef IS_MPI |
248 |
chuckv |
292 |
|
249 |
gezelter |
297 |
if (update_nlist) then |
250 |
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|
251 |
gezelter |
329 |
!! save current configuration, construct neighbor list, |
252 |
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!! and calculate forces |
253 |
gezelter |
334 |
call saveNeighborList(q) |
254 |
gezelter |
297 |
|
255 |
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neighborListSize = getNeighborListSize() |
256 |
gezelter |
329 |
nlist = 0 |
257 |
gezelter |
297 |
|
258 |
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do i = 1, nrow |
259 |
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point(i) = nlist + 1 |
260 |
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inner: do j = 1, ncol |
262 |
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263 |
gezelter |
334 |
if (skipThisPair(i,j)) cycle inner |
264 |
gezelter |
329 |
|
265 |
gezelter |
317 |
call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) |
266 |
gezelter |
330 |
|
267 |
gezelter |
297 |
if (rijsq < rlistsq) then |
268 |
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269 |
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nlist = nlist + 1 |
270 |
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271 |
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if (nlist > neighborListSize) then |
272 |
gezelter |
325 |
call expandNeighborList(nlocal, listerror) |
273 |
gezelter |
297 |
if (listerror /= 0) then |
274 |
gezelter |
329 |
error = -1 |
275 |
gezelter |
297 |
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
276 |
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return |
277 |
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end if |
278 |
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endif |
279 |
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280 |
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list(nlist) = j |
281 |
gezelter |
317 |
|
282 |
gezelter |
297 |
if (rijsq < rcutsq) then |
283 |
gezelter |
356 |
call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
284 |
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u_l, A, f, t) |
285 |
gezelter |
297 |
endif |
286 |
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endif |
287 |
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enddo inner |
288 |
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enddo |
289 |
chuckv |
292 |
|
290 |
gezelter |
297 |
point(nrow + 1) = nlist + 1 |
291 |
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|
292 |
gezelter |
329 |
else !! (of update_check) |
293 |
chuckv |
292 |
|
294 |
gezelter |
297 |
! use the list to find the neighbors |
295 |
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do i = 1, nrow |
296 |
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JBEG = POINT(i) |
297 |
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JEND = POINT(i+1) - 1 |
298 |
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! check thiat molecule i has neighbors |
299 |
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if (jbeg .le. jend) then |
300 |
gezelter |
317 |
|
301 |
gezelter |
297 |
do jnab = jbeg, jend |
302 |
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j = list(jnab) |
303 |
gezelter |
317 |
|
304 |
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call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) |
305 |
gezelter |
356 |
call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
306 |
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u_l, A, f, t) |
307 |
gezelter |
317 |
|
308 |
gezelter |
297 |
enddo |
309 |
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endif |
310 |
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enddo |
311 |
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endif |
312 |
gezelter |
329 |
|
313 |
gezelter |
297 |
#else |
314 |
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|
315 |
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if (update_nlist) then |
316 |
chuckv |
292 |
|
317 |
gezelter |
297 |
! save current configuration, contruct neighbor list, |
318 |
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! and calculate forces |
319 |
gezelter |
334 |
call saveNeighborList(q) |
320 |
gezelter |
297 |
|
321 |
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neighborListSize = getNeighborListSize() |
322 |
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nlist = 0 |
323 |
gezelter |
329 |
|
324 |
gezelter |
297 |
do i = 1, natoms-1 |
325 |
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point(i) = nlist + 1 |
326 |
gezelter |
329 |
|
327 |
gezelter |
297 |
inner: do j = i+1, natoms |
328 |
gezelter |
329 |
|
329 |
gezelter |
334 |
if (skipThisPair(i,j)) cycle inner |
330 |
gezelter |
329 |
|
331 |
gezelter |
317 |
call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
332 |
chuckv |
295 |
|
333 |
gezelter |
297 |
if (rijsq < rlistsq) then |
334 |
gezelter |
317 |
|
335 |
gezelter |
297 |
nlist = nlist + 1 |
336 |
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|
337 |
|
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if (nlist > neighborListSize) then |
338 |
mmeineke |
367 |
call expandNeighborList(natoms, listerror) |
339 |
gezelter |
297 |
if (listerror /= 0) then |
340 |
gezelter |
329 |
error = -1 |
341 |
gezelter |
297 |
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
342 |
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return |
343 |
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end if |
344 |
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endif |
345 |
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|
346 |
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list(nlist) = j |
347 |
gezelter |
329 |
|
348 |
gezelter |
297 |
if (rijsq < rcutsq) then |
349 |
gezelter |
356 |
call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
350 |
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u_l, A, f, t) |
351 |
gezelter |
297 |
endif |
352 |
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endif |
353 |
chuckv |
292 |
enddo inner |
354 |
gezelter |
297 |
enddo |
355 |
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|
356 |
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point(natoms) = nlist + 1 |
357 |
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|
358 |
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else !! (update) |
359 |
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|
360 |
|
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! use the list to find the neighbors |
361 |
gezelter |
330 |
do i = 1, natoms-1 |
362 |
gezelter |
297 |
JBEG = POINT(i) |
363 |
|
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JEND = POINT(i+1) - 1 |
364 |
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! check thiat molecule i has neighbors |
365 |
|
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if (jbeg .le. jend) then |
366 |
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|
367 |
|
|
do jnab = jbeg, jend |
368 |
|
|
j = list(jnab) |
369 |
gezelter |
317 |
|
370 |
|
|
call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
371 |
gezelter |
356 |
call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
372 |
|
|
u_l, A, f, t) |
373 |
gezelter |
317 |
|
374 |
gezelter |
297 |
enddo |
375 |
|
|
endif |
376 |
|
|
enddo |
377 |
|
|
endif |
378 |
gezelter |
317 |
|
379 |
gezelter |
297 |
#endif |
380 |
gezelter |
317 |
|
381 |
gezelter |
329 |
! phew, done with main loop. |
382 |
gezelter |
317 |
|
383 |
chuckv |
292 |
#ifdef IS_MPI |
384 |
gezelter |
329 |
!!distribute forces |
385 |
gezelter |
317 |
|
386 |
gezelter |
309 |
call scatter(f_Row,f,plan_row3d) |
387 |
|
|
call scatter(f_Col,f_temp,plan_col3d) |
388 |
chuckv |
295 |
do i = 1,nlocal |
389 |
gezelter |
309 |
f(1:3,i) = f(1:3,i) + f_temp(1:3,i) |
390 |
chuckv |
295 |
end do |
391 |
gezelter |
329 |
|
392 |
|
|
if (FF_UsesDirectionalAtoms() .and. SimUsesDirectionalAtoms()) then |
393 |
gezelter |
309 |
call scatter(t_Row,t,plan_row3d) |
394 |
|
|
call scatter(t_Col,t_temp,plan_col3d) |
395 |
gezelter |
329 |
|
396 |
chuckv |
295 |
do i = 1,nlocal |
397 |
gezelter |
309 |
t(1:3,i) = t(1:3,i) + t_temp(1:3,i) |
398 |
chuckv |
295 |
end do |
399 |
|
|
endif |
400 |
gezelter |
309 |
|
401 |
chuckv |
295 |
if (do_pot) then |
402 |
|
|
! scatter/gather pot_row into the members of my column |
403 |
gezelter |
309 |
call scatter(pot_Row, pot_Temp, plan_row) |
404 |
chuckv |
295 |
|
405 |
|
|
! scatter/gather pot_local into all other procs |
406 |
|
|
! add resultant to get total pot |
407 |
|
|
do i = 1, nlocal |
408 |
gezelter |
309 |
pot_local = pot_local + pot_Temp(i) |
409 |
chuckv |
295 |
enddo |
410 |
|
|
|
411 |
gezelter |
309 |
pot_Temp = 0.0_DP |
412 |
|
|
|
413 |
|
|
call scatter(pot_Col, pot_Temp, plan_col) |
414 |
chuckv |
295 |
do i = 1, nlocal |
415 |
gezelter |
309 |
pot_local = pot_local + pot_Temp(i) |
416 |
chuckv |
295 |
enddo |
417 |
|
|
|
418 |
gezelter |
330 |
endif |
419 |
|
|
#endif |
420 |
|
|
|
421 |
gezelter |
329 |
if (FF_RequiresPostpairCalc() .and. SimRequiresPostpairCalc()) then |
422 |
|
|
|
423 |
|
|
if (FF_uses_RF .and. SimUsesRF()) then |
424 |
|
|
|
425 |
|
|
#ifdef IS_MPI |
426 |
|
|
call scatter(rf_Row,rf,plan_row3d) |
427 |
|
|
call scatter(rf_Col,rf_Temp,plan_col3d) |
428 |
|
|
do i = 1,nlocal |
429 |
|
|
rf(1:3,i) = rf(1:3,i) + rf_Temp(1:3,i) |
430 |
|
|
end do |
431 |
|
|
#endif |
432 |
|
|
|
433 |
|
|
do i = 1, getNlocal() |
434 |
|
|
|
435 |
gezelter |
330 |
rfpot = 0.0_DP |
436 |
gezelter |
329 |
#ifdef IS_MPI |
437 |
|
|
me_i = atid_row(i) |
438 |
|
|
#else |
439 |
|
|
me_i = atid(i) |
440 |
|
|
#endif |
441 |
|
|
call getElementProperty(atypes, me_i, "is_DP", is_DP_i) |
442 |
|
|
if ( is_DP_i ) then |
443 |
|
|
call getElementProperty(atypes, me_i, "dipole_moment", mu_i) |
444 |
|
|
!! The reaction field needs to include a self contribution |
445 |
|
|
!! to the field: |
446 |
|
|
call accumulate_self_rf(i, mu_i, u_l) |
447 |
|
|
!! Get the reaction field contribution to the |
448 |
|
|
!! potential and torques: |
449 |
gezelter |
330 |
call reaction_field_final(i, mu_i, u_l, rfpot, t, do_pot) |
450 |
gezelter |
329 |
#ifdef IS_MPI |
451 |
|
|
pot_local = pot_local + rfpot |
452 |
|
|
#else |
453 |
|
|
pot = pot + rfpot |
454 |
|
|
#endif |
455 |
|
|
endif |
456 |
|
|
enddo |
457 |
|
|
endif |
458 |
|
|
endif |
459 |
|
|
|
460 |
|
|
|
461 |
|
|
#ifdef IS_MPI |
462 |
|
|
|
463 |
|
|
if (do_pot) then |
464 |
gezelter |
309 |
pot = pot_local |
465 |
gezelter |
329 |
!! we assume the c code will do the allreduce to get the total potential |
466 |
|
|
!! we could do it right here if we needed to... |
467 |
chuckv |
295 |
endif |
468 |
|
|
|
469 |
gezelter |
329 |
if (do_stress) then |
470 |
gezelter |
330 |
call mpi_allreduce(tau, tau_Temp,9,mpi_double_precision,mpi_sum, & |
471 |
gezelter |
309 |
mpi_comm_world,mpi_err) |
472 |
gezelter |
330 |
call mpi_allreduce(virial, virial_Temp,1,mpi_double_precision,mpi_sum, & |
473 |
gezelter |
309 |
mpi_comm_world,mpi_err) |
474 |
|
|
endif |
475 |
chuckv |
295 |
|
476 |
gezelter |
329 |
#else |
477 |
chuckv |
295 |
|
478 |
gezelter |
329 |
if (do_stress) then |
479 |
gezelter |
309 |
tau = tau_Temp |
480 |
|
|
virial = virial_Temp |
481 |
chuckv |
295 |
endif |
482 |
|
|
|
483 |
gezelter |
329 |
#endif |
484 |
|
|
|
485 |
chuckv |
295 |
end subroutine do_force_loop |
486 |
|
|
|
487 |
gezelter |
356 |
subroutine do_pair(i, j, rijsq, d, do_pot, do_stress, u_l, A, f, t) |
488 |
chuckv |
295 |
|
489 |
gezelter |
330 |
real( kind = dp ) :: pot |
490 |
gezelter |
364 |
real( kind = dp ), dimension(:,:) :: u_l |
491 |
|
|
real (kind=dp), dimension(:,:) :: A |
492 |
|
|
real (kind=dp), dimension(:,:) :: f |
493 |
|
|
real (kind=dp), dimension(:,:) :: t |
494 |
gezelter |
330 |
|
495 |
gezelter |
329 |
logical, intent(inout) :: do_pot, do_stress |
496 |
gezelter |
317 |
integer, intent(in) :: i, j |
497 |
chuckv |
331 |
real ( kind = dp ), intent(inout) :: rijsq |
498 |
gezelter |
317 |
real ( kind = dp ) :: r |
499 |
|
|
real ( kind = dp ), intent(inout) :: d(3) |
500 |
|
|
logical :: is_LJ_i, is_LJ_j |
501 |
|
|
logical :: is_DP_i, is_DP_j |
502 |
gezelter |
364 |
logical :: is_GB_i, is_GB_j |
503 |
gezelter |
317 |
logical :: is_Sticky_i, is_Sticky_j |
504 |
|
|
integer :: me_i, me_j |
505 |
chuckv |
295 |
|
506 |
gezelter |
330 |
r = sqrt(rijsq) |
507 |
|
|
|
508 |
gezelter |
302 |
#ifdef IS_MPI |
509 |
|
|
|
510 |
gezelter |
317 |
me_i = atid_row(i) |
511 |
|
|
me_j = atid_col(j) |
512 |
chuckv |
295 |
|
513 |
gezelter |
317 |
#else |
514 |
chuckv |
295 |
|
515 |
gezelter |
317 |
me_i = atid(i) |
516 |
|
|
me_j = atid(j) |
517 |
gezelter |
302 |
|
518 |
gezelter |
317 |
#endif |
519 |
gezelter |
302 |
|
520 |
gezelter |
329 |
if (FF_uses_LJ .and. SimUsesLJ()) then |
521 |
|
|
call getElementProperty(atypes, me_i, "is_LJ", is_LJ_i) |
522 |
|
|
call getElementProperty(atypes, me_j, "is_LJ", is_LJ_j) |
523 |
|
|
|
524 |
|
|
if ( is_LJ_i .and. is_LJ_j ) & |
525 |
|
|
call do_lj_pair(i, j, d, r, rijsq, pot, f, do_pot, do_stress) |
526 |
|
|
endif |
527 |
|
|
|
528 |
gezelter |
330 |
if (FF_uses_dipoles .and. SimUsesDipoles()) then |
529 |
gezelter |
329 |
call getElementProperty(atypes, me_i, "is_DP", is_DP_i) |
530 |
|
|
call getElementProperty(atypes, me_j, "is_DP", is_DP_j) |
531 |
|
|
|
532 |
|
|
if ( is_DP_i .and. is_DP_j ) then |
533 |
|
|
|
534 |
gezelter |
360 |
call do_dipole_pair(i, j, d, r, rijsq, pot, u_l, f, t, & |
535 |
|
|
do_pot, do_stress) |
536 |
gezelter |
329 |
|
537 |
|
|
if (FF_uses_RF .and. SimUsesRF()) then |
538 |
|
|
|
539 |
|
|
call accumulate_rf(i, j, r, u_l) |
540 |
|
|
call rf_correct_forces(i, j, d, r, u_l, f, do_stress) |
541 |
|
|
|
542 |
|
|
endif |
543 |
|
|
|
544 |
gezelter |
297 |
endif |
545 |
|
|
endif |
546 |
|
|
|
547 |
gezelter |
329 |
if (FF_uses_Sticky .and. SimUsesSticky()) then |
548 |
gezelter |
317 |
|
549 |
gezelter |
329 |
call getElementProperty(atypes, me_i, "is_Sticky", is_Sticky_i) |
550 |
|
|
call getElementProperty(atypes, me_j, "is_Sticky", is_Sticky_j) |
551 |
|
|
|
552 |
|
|
if ( is_Sticky_i .and. is_Sticky_j ) then |
553 |
|
|
call do_sticky_pair(i, j, d, r, rijsq, A, pot, f, t, & |
554 |
|
|
do_pot, do_stress) |
555 |
|
|
endif |
556 |
gezelter |
297 |
endif |
557 |
gezelter |
364 |
|
558 |
|
|
|
559 |
|
|
if (FF_uses_GB .and. SimUsesGB()) then |
560 |
|
|
|
561 |
|
|
call getElementProperty(atypes, me_i, "is_GB", is_GB_i) |
562 |
|
|
call getElementProperty(atypes, me_j, "is_GB", is_GB_j) |
563 |
|
|
|
564 |
|
|
if ( is_GB_i .and. is_GB_j ) then |
565 |
|
|
call do_gb_pair(i, j, d, r, rijsq, u_l, pot, f, t, & |
566 |
|
|
do_pot, do_stress) |
567 |
|
|
endif |
568 |
|
|
endif |
569 |
gezelter |
309 |
|
570 |
chuckv |
295 |
end subroutine do_pair |
571 |
chuckv |
292 |
|
572 |
|
|
|
573 |
gezelter |
317 |
subroutine get_interatomic_vector(q_i, q_j, d, r_sq) |
574 |
|
|
|
575 |
chuckv |
295 |
real (kind = dp), dimension(3) :: q_i |
576 |
|
|
real (kind = dp), dimension(3) :: q_j |
577 |
|
|
real ( kind = dp ), intent(out) :: r_sq |
578 |
|
|
real( kind = dp ) :: d(3) |
579 |
|
|
|
580 |
|
|
d(1:3) = q_i(1:3) - q_j(1:3) |
581 |
gezelter |
317 |
|
582 |
|
|
! Wrap back into periodic box if necessary |
583 |
gezelter |
330 |
if ( SimUsesPBC() ) then |
584 |
|
|
d(1:3) = d(1:3) - box(1:3) * sign(1.0_dp,box(1:3)) * & |
585 |
|
|
int(abs(d(1:3)/box(1:3) + 0.5_dp)) |
586 |
gezelter |
317 |
endif |
587 |
chuckv |
292 |
|
588 |
chuckv |
295 |
r_sq = dot_product(d,d) |
589 |
gezelter |
317 |
|
590 |
chuckv |
295 |
end subroutine get_interatomic_vector |
591 |
gezelter |
329 |
|
592 |
|
|
subroutine check_initialization(error) |
593 |
|
|
integer, intent(out) :: error |
594 |
gezelter |
332 |
|
595 |
gezelter |
329 |
error = 0 |
596 |
|
|
! Make sure we are properly initialized. |
597 |
gezelter |
332 |
if (.not. do_forces_initialized) then |
598 |
gezelter |
329 |
write(default_error,*) "ERROR: do_Forces has not been initialized!" |
599 |
|
|
error = -1 |
600 |
|
|
return |
601 |
|
|
endif |
602 |
gezelter |
332 |
|
603 |
gezelter |
329 |
#ifdef IS_MPI |
604 |
|
|
if (.not. isMPISimSet()) then |
605 |
|
|
write(default_error,*) "ERROR: mpiSimulation has not been initialized!" |
606 |
|
|
error = -1 |
607 |
|
|
return |
608 |
|
|
endif |
609 |
|
|
#endif |
610 |
gezelter |
332 |
|
611 |
gezelter |
329 |
return |
612 |
|
|
end subroutine check_initialization |
613 |
|
|
|
614 |
gezelter |
317 |
|
615 |
gezelter |
325 |
subroutine zero_work_arrays() |
616 |
|
|
|
617 |
|
|
#ifdef IS_MPI |
618 |
chuckv |
292 |
|
619 |
gezelter |
325 |
q_Row = 0.0_dp |
620 |
|
|
q_Col = 0.0_dp |
621 |
chuckv |
295 |
|
622 |
gezelter |
325 |
u_l_Row = 0.0_dp |
623 |
|
|
u_l_Col = 0.0_dp |
624 |
chuckv |
295 |
|
625 |
gezelter |
325 |
A_Row = 0.0_dp |
626 |
|
|
A_Col = 0.0_dp |
627 |
chuckv |
295 |
|
628 |
gezelter |
325 |
f_Row = 0.0_dp |
629 |
|
|
f_Col = 0.0_dp |
630 |
|
|
f_Temp = 0.0_dp |
631 |
|
|
|
632 |
|
|
t_Row = 0.0_dp |
633 |
|
|
t_Col = 0.0_dp |
634 |
|
|
t_Temp = 0.0_dp |
635 |
chuckv |
295 |
|
636 |
gezelter |
325 |
pot_Row = 0.0_dp |
637 |
|
|
pot_Col = 0.0_dp |
638 |
|
|
pot_Temp = 0.0_dp |
639 |
chuckv |
292 |
|
640 |
gezelter |
332 |
rf_Row = 0.0_dp |
641 |
|
|
rf_Col = 0.0_dp |
642 |
|
|
rf_Temp = 0.0_dp |
643 |
|
|
|
644 |
chuckv |
295 |
#endif |
645 |
chuckv |
292 |
|
646 |
gezelter |
332 |
rf = 0.0_dp |
647 |
gezelter |
325 |
tau_Temp = 0.0_dp |
648 |
|
|
virial_Temp = 0.0_dp |
649 |
|
|
|
650 |
|
|
end subroutine zero_work_arrays |
651 |
|
|
|
652 |
gezelter |
334 |
function skipThisPair(atom1, atom2) result(skip_it) |
653 |
gezelter |
332 |
|
654 |
gezelter |
334 |
integer, intent(in) :: atom1 |
655 |
|
|
integer, intent(in), optional :: atom2 |
656 |
|
|
logical :: skip_it |
657 |
gezelter |
332 |
integer :: unique_id_1, unique_id_2 |
658 |
gezelter |
334 |
integer :: i |
659 |
gezelter |
332 |
|
660 |
gezelter |
334 |
skip_it = .false. |
661 |
|
|
|
662 |
|
|
!! there are a number of reasons to skip a pair or a particle |
663 |
|
|
!! mostly we do this to exclude atoms who are involved in short |
664 |
|
|
!! range interactions (bonds, bends, torsions), but we also need |
665 |
|
|
!! to exclude some overcounted interactions that result from |
666 |
|
|
!! the parallel decomposition |
667 |
gezelter |
330 |
|
668 |
chuckv |
306 |
#ifdef IS_MPI |
669 |
gezelter |
334 |
!! in MPI, we have to look up the unique IDs for each atom |
670 |
gezelter |
332 |
unique_id_1 = tagRow(atom1) |
671 |
chuckv |
306 |
#else |
672 |
gezelter |
334 |
!! in the normal loop, the atom numbers are unique |
673 |
|
|
unique_id_1 = atom1 |
674 |
chuckv |
306 |
#endif |
675 |
gezelter |
330 |
|
676 |
gezelter |
334 |
!! We were called with only one atom, so just check the global exclude |
677 |
|
|
!! list for this atom |
678 |
chuckv |
306 |
if (.not. present(atom2)) then |
679 |
gezelter |
330 |
do i = 1, nExcludes_global |
680 |
gezelter |
332 |
if (excludesGlobal(i) == unique_id_1) then |
681 |
gezelter |
334 |
skip_it = .true. |
682 |
chuckv |
306 |
return |
683 |
|
|
end if |
684 |
|
|
end do |
685 |
gezelter |
334 |
return |
686 |
chuckv |
306 |
end if |
687 |
gezelter |
330 |
|
688 |
gezelter |
332 |
#ifdef IS_MPI |
689 |
|
|
unique_id_2 = tagColumn(atom2) |
690 |
|
|
#else |
691 |
gezelter |
334 |
unique_id_2 = atom2 |
692 |
gezelter |
332 |
#endif |
693 |
|
|
|
694 |
gezelter |
334 |
#ifdef IS_MPI |
695 |
|
|
!! this situation should only arise in MPI simulations |
696 |
gezelter |
332 |
if (unique_id_1 == unique_id_2) then |
697 |
gezelter |
334 |
skip_it = .true. |
698 |
chuckv |
295 |
return |
699 |
|
|
end if |
700 |
gezelter |
330 |
|
701 |
gezelter |
334 |
!! this prevents us from doing the pair on multiple processors |
702 |
gezelter |
332 |
if (unique_id_1 < unique_id_2) then |
703 |
gezelter |
334 |
if (mod(unique_id_1 + unique_id_2,2) == 0) skip_it = .true. |
704 |
chuckv |
295 |
return |
705 |
|
|
else |
706 |
gezelter |
334 |
if (mod(unique_id_1 + unique_id_2,2) == 1) skip_it = .true. |
707 |
chuckv |
295 |
endif |
708 |
gezelter |
334 |
#endif |
709 |
|
|
|
710 |
|
|
!! the rest of these situations can happen in all simulations: |
711 |
|
|
do i = 1, nExcludes_global |
712 |
|
|
if ((excludesGlobal(i) == unique_id_1) .or. & |
713 |
|
|
(excludesGlobal(i) == unique_id_2)) then |
714 |
|
|
skip_it = .true. |
715 |
|
|
return |
716 |
|
|
endif |
717 |
|
|
enddo |
718 |
gezelter |
332 |
|
719 |
gezelter |
330 |
do i = 1, nExcludes_local |
720 |
gezelter |
334 |
if (excludesLocal(1,i) == unique_id_1) then |
721 |
|
|
if (excludesLocal(2,i) == unique_id_2) then |
722 |
|
|
skip_it = .true. |
723 |
|
|
return |
724 |
|
|
endif |
725 |
|
|
else |
726 |
|
|
if (excludesLocal(1,i) == unique_id_2) then |
727 |
|
|
if (excludesLocal(2,i) == unique_id_1) then |
728 |
|
|
skip_it = .true. |
729 |
|
|
return |
730 |
|
|
endif |
731 |
|
|
endif |
732 |
|
|
endif |
733 |
chuckv |
306 |
end do |
734 |
gezelter |
330 |
|
735 |
gezelter |
334 |
return |
736 |
|
|
end function skipThisPair |
737 |
chuckv |
306 |
|
738 |
gezelter |
329 |
function FF_UsesDirectionalAtoms() result(doesit) |
739 |
|
|
logical :: doesit |
740 |
|
|
doesit = FF_uses_dipoles .or. FF_uses_sticky .or. & |
741 |
|
|
FF_uses_GB .or. FF_uses_RF |
742 |
|
|
end function FF_UsesDirectionalAtoms |
743 |
|
|
|
744 |
|
|
function FF_RequiresPrepairCalc() result(doesit) |
745 |
|
|
logical :: doesit |
746 |
|
|
doesit = FF_uses_EAM |
747 |
|
|
end function FF_RequiresPrepairCalc |
748 |
|
|
|
749 |
|
|
function FF_RequiresPostpairCalc() result(doesit) |
750 |
|
|
logical :: doesit |
751 |
|
|
doesit = FF_uses_RF |
752 |
|
|
end function FF_RequiresPostpairCalc |
753 |
|
|
|
754 |
chuckv |
292 |
end module do_Forces |