1 |
mmeineke |
377 |
!! do_Forces.F90 |
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!! module do_Forces |
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!! Calculates Long Range forces. |
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!! @author Charles F. Vardeman II |
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!! @author Matthew Meineke |
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chuckv |
669 |
!! @version $Id: do_Forces.F90,v 1.27 2003-08-07 00:47:33 chuckv Exp $, $Date: 2003-08-07 00:47:33 $, $Name: not supported by cvs2svn $, $Revision: 1.27 $ |
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mmeineke |
377 |
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module do_Forces |
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use force_globals |
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use simulation |
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use definitions |
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use atype_module |
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use neighborLists |
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use lj |
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use sticky_pair |
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use dipole_dipole |
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use reaction_field |
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use gb_pair |
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mmeineke |
626 |
use vector_class |
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chuckv |
650 |
use eam |
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chuckv |
657 |
use status |
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mmeineke |
377 |
#ifdef IS_MPI |
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use mpiSimulation |
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#endif |
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implicit none |
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PRIVATE |
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#define __FORTRAN90 |
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#include "fForceField.h" |
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mmeineke |
626 |
logical, save :: do_forces_initialized = .false., haveRlist = .false. |
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logical, save :: havePolicies = .false. |
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mmeineke |
377 |
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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mmeineke |
626 |
real(kind=dp), save :: rlist, rlistsq |
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mmeineke |
377 |
public :: init_FF |
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public :: do_force_loop |
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mmeineke |
626 |
public :: setRlistDF |
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mmeineke |
377 |
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contains |
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mmeineke |
626 |
subroutine setRlistDF( this_rlist ) |
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real(kind=dp) :: this_rlist |
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rlist = this_rlist |
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rlistsq = rlist * rlist |
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haveRlist = .true. |
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if( havePolicies ) do_forces_initialized = .true. |
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end subroutine setRlistDF |
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mmeineke |
377 |
subroutine init_FF(LJMIXPOLICY, use_RF_c, thisStat) |
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integer, intent(in) :: LJMIXPOLICY |
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logical, intent(in) :: use_RF_c |
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integer, intent(out) :: thisStat |
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integer :: my_status, nMatches |
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integer, pointer :: MatchList(:) => null() |
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real(kind=dp) :: rcut, rrf, rt, dielect |
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!! assume things are copacetic, unless they aren't |
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thisStat = 0 |
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!! Fortran's version of a cast: |
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FF_uses_RF = use_RF_c |
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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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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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if (nMatches .gt. 0) FF_uses_LJ = .true. |
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call getMatchingElementList(atypes, "is_DP", .true., nMatches, MatchList) |
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if (nMatches .gt. 0) FF_uses_dipoles = .true. |
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call getMatchingElementList(atypes, "is_Sticky", .true., nMatches, & |
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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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if (nMatches .gt. 0) FF_uses_GB = .true. |
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call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList) |
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if (nMatches .gt. 0) FF_uses_EAM = .true. |
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!! check to make sure the FF_uses_RF setting makes sense |
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if (FF_uses_dipoles) then |
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if (FF_uses_RF) then |
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dielect = getDielect() |
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mmeineke |
626 |
call initialize_rf(dielect) |
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mmeineke |
377 |
endif |
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else |
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if (FF_uses_RF) then |
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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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mmeineke |
626 |
endif |
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mmeineke |
377 |
|
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if (FF_uses_LJ) then |
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select case (LJMIXPOLICY) |
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case (LB_MIXING_RULE) |
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mmeineke |
626 |
call init_lj_FF(LB_MIXING_RULE, my_status) |
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mmeineke |
377 |
case (EXPLICIT_MIXING_RULE) |
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mmeineke |
626 |
call init_lj_FF(EXPLICIT_MIXING_RULE, my_status) |
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mmeineke |
377 |
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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end select |
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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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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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chuckv |
657 |
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if (FF_uses_EAM) then |
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call init_EAM_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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mmeineke |
377 |
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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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chuckv |
480 |
if (.not. do_forces_initialized) then |
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!! Create neighbor lists |
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call expandNeighborList(getNlocal(), my_status) |
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if (my_Status /= 0) then |
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write(default_error,*) "SimSetup: ExpandNeighborList returned error." |
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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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chuckv |
657 |
|
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mmeineke |
377 |
|
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mmeineke |
626 |
havePolicies = .true. |
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if( haveRlist ) do_forces_initialized = .true. |
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chuckv |
657 |
|
182 |
mmeineke |
377 |
end subroutine init_FF |
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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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chuckv |
439 |
#ifdef IS_MPI |
206 |
chuckv |
441 |
real( kind = DP ) :: pot_local |
207 |
mmeineke |
377 |
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 |
215 |
mmeineke |
626 |
real( kind = DP ) :: rijsq |
216 |
mmeineke |
377 |
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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mmeineke |
626 |
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real(kind=dp) :: listSkin = 1.0 |
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mmeineke |
619 |
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mmeineke |
377 |
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!! initialize local variables |
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229 |
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#ifdef IS_MPI |
230 |
chuckv |
441 |
pot_local = 0.0_dp |
231 |
mmeineke |
377 |
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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chuckv |
669 |
|
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mmeineke |
377 |
call check_initialization(localError) |
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if ( localError .ne. 0 ) then |
241 |
chuckv |
657 |
call handleError("do_force_loop","Not Initialized") |
242 |
mmeineke |
377 |
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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do_pot = do_pot_c |
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do_stress = do_stress_c |
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250 |
chuckv |
669 |
|
251 |
mmeineke |
377 |
! Gather all information needed by all force loops: |
252 |
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253 |
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#ifdef IS_MPI |
254 |
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255 |
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call gather(q,q_Row,plan_row3d) |
256 |
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call gather(q,q_Col,plan_col3d) |
257 |
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258 |
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if (FF_UsesDirectionalAtoms() .and. SimUsesDirectionalAtoms()) then |
259 |
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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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262 |
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call gather(A,A_Row,plan_row_rotation) |
263 |
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call gather(A,A_Col,plan_col_rotation) |
264 |
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endif |
265 |
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266 |
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#endif |
267 |
chuckv |
669 |
|
268 |
mmeineke |
377 |
if (FF_RequiresPrepairCalc() .and. SimRequiresPrepairCalc()) then |
269 |
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!! See if we need to update neighbor lists |
270 |
mmeineke |
626 |
call checkNeighborList(nlocal, q, listSkin, update_nlist) |
271 |
mmeineke |
377 |
!! if_mpi_gather_stuff_for_prepair |
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!! do_prepair_loop_if_needed |
273 |
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!! if_mpi_scatter_stuff_from_prepair |
274 |
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!! if_mpi_gather_stuff_from_prepair_to_main_loop |
275 |
chuckv |
648 |
|
276 |
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!--------------------PREFORCE LOOP----------->>>>>>>>>>>>>>>>>>>>>>>>>>> |
277 |
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#ifdef IS_MPI |
278 |
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279 |
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if (update_nlist) then |
280 |
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281 |
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!! save current configuration, construct neighbor list, |
282 |
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!! and calculate forces |
283 |
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call saveNeighborList(nlocal, q) |
284 |
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285 |
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neighborListSize = size(list) |
286 |
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nlist = 0 |
287 |
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288 |
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do i = 1, nrow |
289 |
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point(i) = nlist + 1 |
290 |
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291 |
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prepair_inner: do j = 1, ncol |
292 |
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293 |
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if (skipThisPair(i,j)) cycle prepair_inner |
294 |
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295 |
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call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) |
296 |
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297 |
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if (rijsq < rlistsq) then |
298 |
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299 |
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nlist = nlist + 1 |
300 |
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301 |
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if (nlist > neighborListSize) then |
302 |
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call expandNeighborList(nlocal, listerror) |
303 |
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if (listerror /= 0) then |
304 |
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error = -1 |
305 |
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write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
306 |
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return |
307 |
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end if |
308 |
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neighborListSize = size(list) |
309 |
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endif |
310 |
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311 |
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list(nlist) = j |
312 |
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call do_prepair(i, j, rijsq, d, do_pot, do_stress, u_l, A, f, t, pot_local) |
313 |
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endif |
314 |
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enddo prepair_inner |
315 |
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enddo |
316 |
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317 |
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point(nrow + 1) = nlist + 1 |
318 |
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319 |
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else !! (of update_check) |
320 |
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321 |
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! use the list to find the neighbors |
322 |
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do i = 1, nrow |
323 |
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JBEG = POINT(i) |
324 |
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JEND = POINT(i+1) - 1 |
325 |
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! check thiat molecule i has neighbors |
326 |
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if (jbeg .le. jend) then |
327 |
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328 |
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do jnab = jbeg, jend |
329 |
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j = list(jnab) |
330 |
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331 |
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call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) |
332 |
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call do_prepair(i, j, rijsq, d, do_pot, do_stress, & |
333 |
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u_l, A, f, t, pot_local) |
334 |
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335 |
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enddo |
336 |
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endif |
337 |
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enddo |
338 |
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endif |
339 |
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340 |
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#else |
341 |
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342 |
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if (update_nlist) then |
343 |
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344 |
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! save current configuration, contruct neighbor list, |
345 |
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! and calculate forces |
346 |
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call saveNeighborList(natoms, q) |
347 |
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348 |
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neighborListSize = size(list) |
349 |
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350 |
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nlist = 0 |
351 |
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352 |
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do i = 1, natoms-1 |
353 |
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point(i) = nlist + 1 |
354 |
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355 |
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prepair_inner: do j = i+1, natoms |
356 |
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357 |
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if (skipThisPair(i,j)) cycle prepair_inner |
358 |
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359 |
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call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
360 |
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361 |
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362 |
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if (rijsq < rlistsq) then |
363 |
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364 |
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nlist = nlist + 1 |
365 |
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366 |
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if (nlist > neighborListSize) then |
367 |
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call expandNeighborList(natoms, listerror) |
368 |
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if (listerror /= 0) then |
369 |
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error = -1 |
370 |
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write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
371 |
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return |
372 |
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end if |
373 |
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neighborListSize = size(list) |
374 |
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endif |
375 |
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376 |
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list(nlist) = j |
377 |
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378 |
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call do_prepair(i, j, rijsq, d, do_pot, do_stress, & |
379 |
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u_l, A, f, t, pot) |
380 |
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381 |
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endif |
382 |
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enddo prepair_inner |
383 |
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enddo |
384 |
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385 |
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point(natoms) = nlist + 1 |
386 |
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387 |
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else !! (update) |
388 |
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389 |
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! use the list to find the neighbors |
390 |
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do i = 1, natoms-1 |
391 |
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JBEG = POINT(i) |
392 |
|
|
JEND = POINT(i+1) - 1 |
393 |
|
|
! check thiat molecule i has neighbors |
394 |
|
|
if (jbeg .le. jend) then |
395 |
|
|
|
396 |
|
|
do jnab = jbeg, jend |
397 |
|
|
j = list(jnab) |
398 |
|
|
|
399 |
|
|
call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
400 |
|
|
call do_prepair(i, j, rijsq, d, do_pot, do_stress, & |
401 |
|
|
u_l, A, f, t, pot) |
402 |
|
|
|
403 |
|
|
enddo |
404 |
|
|
endif |
405 |
|
|
enddo |
406 |
|
|
endif |
407 |
|
|
#endif |
408 |
|
|
!! Do rest of preforce calculations |
409 |
|
|
call do_preforce(nlocal,pot) |
410 |
mmeineke |
377 |
else |
411 |
chuckv |
648 |
!! See if we need to update neighbor lists for non pre-pair |
412 |
mmeineke |
626 |
call checkNeighborList(nlocal, q, listSkin, update_nlist) |
413 |
mmeineke |
377 |
endif |
414 |
chuckv |
648 |
|
415 |
|
|
|
416 |
|
|
|
417 |
|
|
|
418 |
|
|
|
419 |
|
|
!---------------------------------MAIN Pair LOOP->>>>>>>>>>>>>>>>>>>>>>>>>>>> |
420 |
|
|
|
421 |
|
|
|
422 |
|
|
|
423 |
|
|
|
424 |
|
|
|
425 |
mmeineke |
377 |
#ifdef IS_MPI |
426 |
|
|
|
427 |
|
|
if (update_nlist) then |
428 |
|
|
|
429 |
|
|
!! save current configuration, construct neighbor list, |
430 |
|
|
!! and calculate forces |
431 |
mmeineke |
459 |
call saveNeighborList(nlocal, q) |
432 |
mmeineke |
377 |
|
433 |
|
|
neighborListSize = size(list) |
434 |
|
|
nlist = 0 |
435 |
|
|
|
436 |
|
|
do i = 1, nrow |
437 |
|
|
point(i) = nlist + 1 |
438 |
|
|
|
439 |
|
|
inner: do j = 1, ncol |
440 |
|
|
|
441 |
|
|
if (skipThisPair(i,j)) cycle inner |
442 |
|
|
|
443 |
|
|
call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) |
444 |
|
|
|
445 |
mmeineke |
626 |
if (rijsq < rlistsq) then |
446 |
mmeineke |
377 |
|
447 |
|
|
nlist = nlist + 1 |
448 |
|
|
|
449 |
|
|
if (nlist > neighborListSize) then |
450 |
|
|
call expandNeighborList(nlocal, listerror) |
451 |
|
|
if (listerror /= 0) then |
452 |
|
|
error = -1 |
453 |
|
|
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
454 |
|
|
return |
455 |
|
|
end if |
456 |
|
|
neighborListSize = size(list) |
457 |
|
|
endif |
458 |
|
|
|
459 |
|
|
list(nlist) = j |
460 |
|
|
|
461 |
mmeineke |
626 |
call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
462 |
|
|
u_l, A, f, t, pot_local) |
463 |
|
|
|
464 |
mmeineke |
377 |
endif |
465 |
|
|
enddo inner |
466 |
|
|
enddo |
467 |
|
|
|
468 |
|
|
point(nrow + 1) = nlist + 1 |
469 |
|
|
|
470 |
|
|
else !! (of update_check) |
471 |
|
|
|
472 |
|
|
! use the list to find the neighbors |
473 |
|
|
do i = 1, nrow |
474 |
|
|
JBEG = POINT(i) |
475 |
|
|
JEND = POINT(i+1) - 1 |
476 |
|
|
! check thiat molecule i has neighbors |
477 |
|
|
if (jbeg .le. jend) then |
478 |
|
|
|
479 |
|
|
do jnab = jbeg, jend |
480 |
|
|
j = list(jnab) |
481 |
|
|
|
482 |
|
|
call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) |
483 |
|
|
call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
484 |
chuckv |
441 |
u_l, A, f, t, pot_local) |
485 |
mmeineke |
377 |
|
486 |
|
|
enddo |
487 |
|
|
endif |
488 |
|
|
enddo |
489 |
|
|
endif |
490 |
|
|
|
491 |
|
|
#else |
492 |
|
|
|
493 |
|
|
if (update_nlist) then |
494 |
|
|
|
495 |
|
|
! save current configuration, contruct neighbor list, |
496 |
|
|
! and calculate forces |
497 |
mmeineke |
459 |
call saveNeighborList(natoms, q) |
498 |
mmeineke |
377 |
|
499 |
|
|
neighborListSize = size(list) |
500 |
|
|
|
501 |
|
|
nlist = 0 |
502 |
|
|
|
503 |
|
|
do i = 1, natoms-1 |
504 |
|
|
point(i) = nlist + 1 |
505 |
|
|
|
506 |
|
|
inner: do j = i+1, natoms |
507 |
|
|
|
508 |
chuckv |
388 |
if (skipThisPair(i,j)) cycle inner |
509 |
|
|
|
510 |
mmeineke |
377 |
call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
511 |
|
|
|
512 |
chuckv |
388 |
|
513 |
mmeineke |
626 |
if (rijsq < rlistsq) then |
514 |
mmeineke |
377 |
|
515 |
|
|
nlist = nlist + 1 |
516 |
|
|
|
517 |
|
|
if (nlist > neighborListSize) then |
518 |
|
|
call expandNeighborList(natoms, listerror) |
519 |
|
|
if (listerror /= 0) then |
520 |
|
|
error = -1 |
521 |
|
|
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
522 |
|
|
return |
523 |
|
|
end if |
524 |
|
|
neighborListSize = size(list) |
525 |
|
|
endif |
526 |
|
|
|
527 |
|
|
list(nlist) = j |
528 |
|
|
|
529 |
mmeineke |
626 |
call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
530 |
chuckv |
441 |
u_l, A, f, t, pot) |
531 |
mmeineke |
626 |
|
532 |
mmeineke |
377 |
endif |
533 |
|
|
enddo inner |
534 |
|
|
enddo |
535 |
|
|
|
536 |
|
|
point(natoms) = nlist + 1 |
537 |
|
|
|
538 |
|
|
else !! (update) |
539 |
|
|
|
540 |
|
|
! use the list to find the neighbors |
541 |
|
|
do i = 1, natoms-1 |
542 |
|
|
JBEG = POINT(i) |
543 |
|
|
JEND = POINT(i+1) - 1 |
544 |
|
|
! check thiat molecule i has neighbors |
545 |
|
|
if (jbeg .le. jend) then |
546 |
|
|
|
547 |
|
|
do jnab = jbeg, jend |
548 |
|
|
j = list(jnab) |
549 |
|
|
|
550 |
|
|
call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
551 |
|
|
call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
552 |
chuckv |
441 |
u_l, A, f, t, pot) |
553 |
mmeineke |
377 |
|
554 |
|
|
enddo |
555 |
|
|
endif |
556 |
|
|
enddo |
557 |
|
|
endif |
558 |
|
|
|
559 |
|
|
#endif |
560 |
|
|
|
561 |
|
|
! phew, done with main loop. |
562 |
|
|
|
563 |
|
|
#ifdef IS_MPI |
564 |
|
|
!!distribute forces |
565 |
chuckv |
438 |
|
566 |
|
|
f_temp = 0.0_dp |
567 |
|
|
call scatter(f_Row,f_temp,plan_row3d) |
568 |
|
|
do i = 1,nlocal |
569 |
|
|
f(1:3,i) = f(1:3,i) + f_temp(1:3,i) |
570 |
|
|
end do |
571 |
|
|
|
572 |
|
|
f_temp = 0.0_dp |
573 |
mmeineke |
377 |
call scatter(f_Col,f_temp,plan_col3d) |
574 |
|
|
do i = 1,nlocal |
575 |
|
|
f(1:3,i) = f(1:3,i) + f_temp(1:3,i) |
576 |
|
|
end do |
577 |
|
|
|
578 |
|
|
if (FF_UsesDirectionalAtoms() .and. SimUsesDirectionalAtoms()) then |
579 |
chuckv |
438 |
t_temp = 0.0_dp |
580 |
|
|
call scatter(t_Row,t_temp,plan_row3d) |
581 |
|
|
do i = 1,nlocal |
582 |
|
|
t(1:3,i) = t(1:3,i) + t_temp(1:3,i) |
583 |
|
|
end do |
584 |
|
|
t_temp = 0.0_dp |
585 |
mmeineke |
377 |
call scatter(t_Col,t_temp,plan_col3d) |
586 |
|
|
|
587 |
|
|
do i = 1,nlocal |
588 |
|
|
t(1:3,i) = t(1:3,i) + t_temp(1:3,i) |
589 |
|
|
end do |
590 |
|
|
endif |
591 |
|
|
|
592 |
|
|
if (do_pot) then |
593 |
|
|
! scatter/gather pot_row into the members of my column |
594 |
|
|
call scatter(pot_Row, pot_Temp, plan_row) |
595 |
chuckv |
439 |
|
596 |
mmeineke |
377 |
! scatter/gather pot_local into all other procs |
597 |
|
|
! add resultant to get total pot |
598 |
|
|
do i = 1, nlocal |
599 |
|
|
pot_local = pot_local + pot_Temp(i) |
600 |
|
|
enddo |
601 |
chuckv |
439 |
|
602 |
|
|
pot_Temp = 0.0_DP |
603 |
mmeineke |
377 |
|
604 |
|
|
call scatter(pot_Col, pot_Temp, plan_col) |
605 |
|
|
do i = 1, nlocal |
606 |
|
|
pot_local = pot_local + pot_Temp(i) |
607 |
|
|
enddo |
608 |
chuckv |
439 |
|
609 |
mmeineke |
377 |
endif |
610 |
|
|
#endif |
611 |
|
|
|
612 |
|
|
if (FF_RequiresPostpairCalc() .and. SimRequiresPostpairCalc()) then |
613 |
|
|
|
614 |
|
|
if (FF_uses_RF .and. SimUsesRF()) then |
615 |
|
|
|
616 |
|
|
#ifdef IS_MPI |
617 |
|
|
call scatter(rf_Row,rf,plan_row3d) |
618 |
|
|
call scatter(rf_Col,rf_Temp,plan_col3d) |
619 |
|
|
do i = 1,nlocal |
620 |
|
|
rf(1:3,i) = rf(1:3,i) + rf_Temp(1:3,i) |
621 |
|
|
end do |
622 |
|
|
#endif |
623 |
|
|
|
624 |
|
|
do i = 1, getNlocal() |
625 |
|
|
|
626 |
|
|
rfpot = 0.0_DP |
627 |
|
|
#ifdef IS_MPI |
628 |
|
|
me_i = atid_row(i) |
629 |
|
|
#else |
630 |
|
|
me_i = atid(i) |
631 |
|
|
#endif |
632 |
|
|
call getElementProperty(atypes, me_i, "is_DP", is_DP_i) |
633 |
|
|
if ( is_DP_i ) then |
634 |
|
|
call getElementProperty(atypes, me_i, "dipole_moment", mu_i) |
635 |
|
|
!! The reaction field needs to include a self contribution |
636 |
|
|
!! to the field: |
637 |
|
|
call accumulate_self_rf(i, mu_i, u_l) |
638 |
|
|
!! Get the reaction field contribution to the |
639 |
|
|
!! potential and torques: |
640 |
|
|
call reaction_field_final(i, mu_i, u_l, rfpot, t, do_pot) |
641 |
|
|
#ifdef IS_MPI |
642 |
|
|
pot_local = pot_local + rfpot |
643 |
|
|
#else |
644 |
|
|
pot = pot + rfpot |
645 |
|
|
|
646 |
|
|
#endif |
647 |
|
|
endif |
648 |
|
|
enddo |
649 |
|
|
endif |
650 |
|
|
endif |
651 |
|
|
|
652 |
|
|
|
653 |
|
|
#ifdef IS_MPI |
654 |
|
|
|
655 |
|
|
if (do_pot) then |
656 |
chuckv |
441 |
pot = pot + pot_local |
657 |
mmeineke |
377 |
!! we assume the c code will do the allreduce to get the total potential |
658 |
|
|
!! we could do it right here if we needed to... |
659 |
|
|
endif |
660 |
|
|
|
661 |
|
|
if (do_stress) then |
662 |
gezelter |
490 |
call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, & |
663 |
mmeineke |
377 |
mpi_comm_world,mpi_err) |
664 |
chuckv |
470 |
call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, & |
665 |
mmeineke |
377 |
mpi_comm_world,mpi_err) |
666 |
|
|
endif |
667 |
|
|
|
668 |
|
|
#else |
669 |
|
|
|
670 |
|
|
if (do_stress) then |
671 |
|
|
tau = tau_Temp |
672 |
|
|
virial = virial_Temp |
673 |
|
|
endif |
674 |
|
|
|
675 |
|
|
#endif |
676 |
|
|
|
677 |
|
|
end subroutine do_force_loop |
678 |
|
|
|
679 |
chuckv |
441 |
subroutine do_pair(i, j, rijsq, d, do_pot, do_stress, u_l, A, f, t, pot) |
680 |
mmeineke |
377 |
|
681 |
|
|
real( kind = dp ) :: pot |
682 |
chuckv |
460 |
real( kind = dp ), dimension(3,getNlocal()) :: u_l |
683 |
|
|
real (kind=dp), dimension(9,getNlocal()) :: A |
684 |
|
|
real (kind=dp), dimension(3,getNlocal()) :: f |
685 |
|
|
real (kind=dp), dimension(3,getNlocal()) :: t |
686 |
mmeineke |
377 |
|
687 |
|
|
logical, intent(inout) :: do_pot, do_stress |
688 |
|
|
integer, intent(in) :: i, j |
689 |
|
|
real ( kind = dp ), intent(inout) :: rijsq |
690 |
|
|
real ( kind = dp ) :: r |
691 |
|
|
real ( kind = dp ), intent(inout) :: d(3) |
692 |
|
|
logical :: is_LJ_i, is_LJ_j |
693 |
|
|
logical :: is_DP_i, is_DP_j |
694 |
|
|
logical :: is_GB_i, is_GB_j |
695 |
chuckv |
648 |
logical :: is_EAM_i,is_EAM_j |
696 |
mmeineke |
377 |
logical :: is_Sticky_i, is_Sticky_j |
697 |
|
|
integer :: me_i, me_j |
698 |
|
|
|
699 |
|
|
r = sqrt(rijsq) |
700 |
|
|
|
701 |
|
|
#ifdef IS_MPI |
702 |
gezelter |
490 |
if (tagRow(i) .eq. tagColumn(j)) then |
703 |
|
|
write(0,*) 'do_pair is doing', i , j, tagRow(i), tagColumn(j) |
704 |
|
|
endif |
705 |
mmeineke |
377 |
|
706 |
|
|
me_i = atid_row(i) |
707 |
|
|
me_j = atid_col(j) |
708 |
|
|
|
709 |
|
|
#else |
710 |
|
|
|
711 |
|
|
me_i = atid(i) |
712 |
|
|
me_j = atid(j) |
713 |
|
|
|
714 |
|
|
#endif |
715 |
|
|
|
716 |
|
|
if (FF_uses_LJ .and. SimUsesLJ()) then |
717 |
|
|
call getElementProperty(atypes, me_i, "is_LJ", is_LJ_i) |
718 |
|
|
call getElementProperty(atypes, me_j, "is_LJ", is_LJ_j) |
719 |
|
|
|
720 |
|
|
if ( is_LJ_i .and. is_LJ_j ) & |
721 |
|
|
call do_lj_pair(i, j, d, r, rijsq, pot, f, do_pot, do_stress) |
722 |
|
|
endif |
723 |
|
|
|
724 |
|
|
if (FF_uses_dipoles .and. SimUsesDipoles()) then |
725 |
|
|
call getElementProperty(atypes, me_i, "is_DP", is_DP_i) |
726 |
|
|
call getElementProperty(atypes, me_j, "is_DP", is_DP_j) |
727 |
|
|
|
728 |
|
|
if ( is_DP_i .and. is_DP_j ) then |
729 |
|
|
|
730 |
gezelter |
462 |
call do_dipole_pair(i, j, d, r, rijsq, pot, u_l, f, t, & |
731 |
mmeineke |
377 |
do_pot, do_stress) |
732 |
|
|
if (FF_uses_RF .and. SimUsesRF()) then |
733 |
|
|
call accumulate_rf(i, j, r, u_l) |
734 |
|
|
call rf_correct_forces(i, j, d, r, u_l, f, do_stress) |
735 |
|
|
endif |
736 |
|
|
|
737 |
|
|
endif |
738 |
|
|
endif |
739 |
|
|
|
740 |
|
|
if (FF_uses_Sticky .and. SimUsesSticky()) then |
741 |
|
|
|
742 |
|
|
call getElementProperty(atypes, me_i, "is_Sticky", is_Sticky_i) |
743 |
|
|
call getElementProperty(atypes, me_j, "is_Sticky", is_Sticky_j) |
744 |
chuckv |
388 |
|
745 |
mmeineke |
377 |
if ( is_Sticky_i .and. is_Sticky_j ) then |
746 |
|
|
call do_sticky_pair(i, j, d, r, rijsq, A, pot, f, t, & |
747 |
|
|
do_pot, do_stress) |
748 |
|
|
endif |
749 |
|
|
endif |
750 |
|
|
|
751 |
|
|
|
752 |
|
|
if (FF_uses_GB .and. SimUsesGB()) then |
753 |
|
|
|
754 |
|
|
call getElementProperty(atypes, me_i, "is_GB", is_GB_i) |
755 |
|
|
call getElementProperty(atypes, me_j, "is_GB", is_GB_j) |
756 |
|
|
|
757 |
|
|
if ( is_GB_i .and. is_GB_j ) then |
758 |
|
|
call do_gb_pair(i, j, d, r, rijsq, u_l, pot, f, t, & |
759 |
|
|
do_pot, do_stress) |
760 |
|
|
endif |
761 |
|
|
endif |
762 |
|
|
|
763 |
mmeineke |
597 |
|
764 |
chuckv |
648 |
|
765 |
|
|
if (FF_uses_EAM .and. SimUsesEAM()) then |
766 |
|
|
call getElementProperty(atypes, me_i, "is_EAM", is_EAM_i) |
767 |
|
|
call getElementProperty(atypes, me_j, "is_EAM", is_EAM_j) |
768 |
|
|
|
769 |
|
|
if ( is_EAM_i .and. is_EAM_j ) & |
770 |
|
|
call do_eam_pair(i, j, d, r, rijsq, pot, f, do_pot, do_stress) |
771 |
|
|
endif |
772 |
|
|
|
773 |
mmeineke |
597 |
|
774 |
chuckv |
648 |
|
775 |
|
|
|
776 |
mmeineke |
377 |
end subroutine do_pair |
777 |
|
|
|
778 |
|
|
|
779 |
chuckv |
631 |
|
780 |
chuckv |
648 |
subroutine do_prepair(i, j, rijsq, d, do_pot, do_stress, u_l, A, f, t, pot) |
781 |
chuckv |
631 |
real( kind = dp ) :: pot |
782 |
|
|
real( kind = dp ), dimension(3,getNlocal()) :: u_l |
783 |
|
|
real (kind=dp), dimension(9,getNlocal()) :: A |
784 |
|
|
real (kind=dp), dimension(3,getNlocal()) :: f |
785 |
|
|
real (kind=dp), dimension(3,getNlocal()) :: t |
786 |
|
|
|
787 |
|
|
logical, intent(inout) :: do_pot, do_stress |
788 |
|
|
integer, intent(in) :: i, j |
789 |
|
|
real ( kind = dp ), intent(inout) :: rijsq |
790 |
|
|
real ( kind = dp ) :: r |
791 |
|
|
real ( kind = dp ), intent(inout) :: d(3) |
792 |
|
|
|
793 |
|
|
logical :: is_EAM_i, is_EAM_j |
794 |
|
|
|
795 |
|
|
integer :: me_i, me_j |
796 |
|
|
|
797 |
|
|
r = sqrt(rijsq) |
798 |
|
|
|
799 |
chuckv |
669 |
|
800 |
chuckv |
631 |
#ifdef IS_MPI |
801 |
|
|
if (tagRow(i) .eq. tagColumn(j)) then |
802 |
|
|
write(0,*) 'do_pair is doing', i , j, tagRow(i), tagColumn(j) |
803 |
|
|
endif |
804 |
|
|
|
805 |
|
|
me_i = atid_row(i) |
806 |
|
|
me_j = atid_col(j) |
807 |
|
|
|
808 |
|
|
#else |
809 |
|
|
|
810 |
|
|
me_i = atid(i) |
811 |
|
|
me_j = atid(j) |
812 |
|
|
|
813 |
|
|
#endif |
814 |
|
|
|
815 |
|
|
if (FF_uses_EAM .and. SimUsesEAM()) then |
816 |
|
|
call getElementProperty(atypes, me_i, "is_EAM", is_EAM_i) |
817 |
|
|
call getElementProperty(atypes, me_j, "is_EAM", is_EAM_j) |
818 |
|
|
|
819 |
chuckv |
648 |
if ( is_EAM_i .and. is_EAM_j ) & |
820 |
|
|
call calc_EAM_prepair_rho(i, j, d, r, rijsq ) |
821 |
chuckv |
631 |
endif |
822 |
chuckv |
648 |
end subroutine do_prepair |
823 |
|
|
|
824 |
|
|
|
825 |
|
|
|
826 |
|
|
|
827 |
|
|
subroutine do_preforce(nlocal,pot) |
828 |
|
|
integer :: nlocal |
829 |
|
|
real( kind = dp ) :: pot |
830 |
|
|
|
831 |
chuckv |
669 |
if (FF_uses_EAM .and. SimUsesEAM()) then |
832 |
|
|
call calc_EAM_preforce_Frho(nlocal,pot) |
833 |
|
|
endif |
834 |
chuckv |
648 |
|
835 |
|
|
|
836 |
chuckv |
631 |
end subroutine do_preforce |
837 |
|
|
|
838 |
|
|
|
839 |
mmeineke |
377 |
subroutine get_interatomic_vector(q_i, q_j, d, r_sq) |
840 |
|
|
|
841 |
|
|
real (kind = dp), dimension(3) :: q_i |
842 |
|
|
real (kind = dp), dimension(3) :: q_j |
843 |
|
|
real ( kind = dp ), intent(out) :: r_sq |
844 |
gezelter |
571 |
real( kind = dp ) :: d(3), scaled(3) |
845 |
|
|
integer i |
846 |
|
|
|
847 |
chuckv |
482 |
d(1:3) = q_j(1:3) - q_i(1:3) |
848 |
gezelter |
571 |
|
849 |
mmeineke |
377 |
! Wrap back into periodic box if necessary |
850 |
|
|
if ( SimUsesPBC() ) then |
851 |
mmeineke |
393 |
|
852 |
gezelter |
571 |
if( .not.boxIsOrthorhombic ) then |
853 |
|
|
! calc the scaled coordinates. |
854 |
|
|
|
855 |
mmeineke |
572 |
scaled = matmul(HmatInv, d) |
856 |
gezelter |
571 |
|
857 |
|
|
! wrap the scaled coordinates |
858 |
|
|
|
859 |
mmeineke |
572 |
scaled = scaled - anint(scaled) |
860 |
|
|
|
861 |
gezelter |
571 |
|
862 |
|
|
! calc the wrapped real coordinates from the wrapped scaled |
863 |
|
|
! coordinates |
864 |
|
|
|
865 |
mmeineke |
572 |
d = matmul(Hmat,scaled) |
866 |
gezelter |
571 |
|
867 |
|
|
else |
868 |
|
|
! calc the scaled coordinates. |
869 |
|
|
|
870 |
|
|
do i = 1, 3 |
871 |
|
|
scaled(i) = d(i) * HmatInv(i,i) |
872 |
|
|
|
873 |
|
|
! wrap the scaled coordinates |
874 |
|
|
|
875 |
|
|
scaled(i) = scaled(i) - anint(scaled(i)) |
876 |
|
|
|
877 |
|
|
! calc the wrapped real coordinates from the wrapped scaled |
878 |
|
|
! coordinates |
879 |
|
|
|
880 |
|
|
d(i) = scaled(i)*Hmat(i,i) |
881 |
|
|
enddo |
882 |
|
|
endif |
883 |
mmeineke |
393 |
|
884 |
mmeineke |
377 |
endif |
885 |
gezelter |
571 |
|
886 |
mmeineke |
377 |
r_sq = dot_product(d,d) |
887 |
gezelter |
571 |
|
888 |
mmeineke |
377 |
end subroutine get_interatomic_vector |
889 |
gezelter |
571 |
|
890 |
mmeineke |
377 |
subroutine check_initialization(error) |
891 |
|
|
integer, intent(out) :: error |
892 |
|
|
|
893 |
|
|
error = 0 |
894 |
|
|
! Make sure we are properly initialized. |
895 |
|
|
if (.not. do_forces_initialized) then |
896 |
chuckv |
657 |
write(*,*) "Forces not initialized" |
897 |
mmeineke |
377 |
error = -1 |
898 |
|
|
return |
899 |
|
|
endif |
900 |
|
|
|
901 |
|
|
#ifdef IS_MPI |
902 |
|
|
if (.not. isMPISimSet()) then |
903 |
|
|
write(default_error,*) "ERROR: mpiSimulation has not been initialized!" |
904 |
|
|
error = -1 |
905 |
|
|
return |
906 |
|
|
endif |
907 |
|
|
#endif |
908 |
|
|
|
909 |
|
|
return |
910 |
|
|
end subroutine check_initialization |
911 |
|
|
|
912 |
|
|
|
913 |
|
|
subroutine zero_work_arrays() |
914 |
|
|
|
915 |
|
|
#ifdef IS_MPI |
916 |
|
|
|
917 |
|
|
q_Row = 0.0_dp |
918 |
|
|
q_Col = 0.0_dp |
919 |
|
|
|
920 |
|
|
u_l_Row = 0.0_dp |
921 |
|
|
u_l_Col = 0.0_dp |
922 |
|
|
|
923 |
|
|
A_Row = 0.0_dp |
924 |
|
|
A_Col = 0.0_dp |
925 |
|
|
|
926 |
|
|
f_Row = 0.0_dp |
927 |
|
|
f_Col = 0.0_dp |
928 |
|
|
f_Temp = 0.0_dp |
929 |
|
|
|
930 |
|
|
t_Row = 0.0_dp |
931 |
|
|
t_Col = 0.0_dp |
932 |
|
|
t_Temp = 0.0_dp |
933 |
|
|
|
934 |
|
|
pot_Row = 0.0_dp |
935 |
|
|
pot_Col = 0.0_dp |
936 |
|
|
pot_Temp = 0.0_dp |
937 |
|
|
|
938 |
|
|
rf_Row = 0.0_dp |
939 |
|
|
rf_Col = 0.0_dp |
940 |
|
|
rf_Temp = 0.0_dp |
941 |
|
|
|
942 |
|
|
#endif |
943 |
|
|
|
944 |
|
|
rf = 0.0_dp |
945 |
|
|
tau_Temp = 0.0_dp |
946 |
|
|
virial_Temp = 0.0_dp |
947 |
|
|
end subroutine zero_work_arrays |
948 |
|
|
|
949 |
|
|
function skipThisPair(atom1, atom2) result(skip_it) |
950 |
|
|
integer, intent(in) :: atom1 |
951 |
|
|
integer, intent(in), optional :: atom2 |
952 |
|
|
logical :: skip_it |
953 |
|
|
integer :: unique_id_1, unique_id_2 |
954 |
chuckv |
388 |
integer :: me_i,me_j |
955 |
mmeineke |
377 |
integer :: i |
956 |
|
|
|
957 |
|
|
skip_it = .false. |
958 |
|
|
|
959 |
|
|
!! there are a number of reasons to skip a pair or a particle |
960 |
|
|
!! mostly we do this to exclude atoms who are involved in short |
961 |
|
|
!! range interactions (bonds, bends, torsions), but we also need |
962 |
|
|
!! to exclude some overcounted interactions that result from |
963 |
|
|
!! the parallel decomposition |
964 |
|
|
|
965 |
|
|
#ifdef IS_MPI |
966 |
|
|
!! in MPI, we have to look up the unique IDs for each atom |
967 |
|
|
unique_id_1 = tagRow(atom1) |
968 |
|
|
#else |
969 |
|
|
!! in the normal loop, the atom numbers are unique |
970 |
|
|
unique_id_1 = atom1 |
971 |
|
|
#endif |
972 |
chuckv |
388 |
|
973 |
mmeineke |
377 |
!! We were called with only one atom, so just check the global exclude |
974 |
|
|
!! list for this atom |
975 |
|
|
if (.not. present(atom2)) then |
976 |
|
|
do i = 1, nExcludes_global |
977 |
|
|
if (excludesGlobal(i) == unique_id_1) then |
978 |
|
|
skip_it = .true. |
979 |
|
|
return |
980 |
|
|
end if |
981 |
|
|
end do |
982 |
|
|
return |
983 |
|
|
end if |
984 |
|
|
|
985 |
|
|
#ifdef IS_MPI |
986 |
|
|
unique_id_2 = tagColumn(atom2) |
987 |
|
|
#else |
988 |
|
|
unique_id_2 = atom2 |
989 |
|
|
#endif |
990 |
chuckv |
441 |
|
991 |
mmeineke |
377 |
#ifdef IS_MPI |
992 |
|
|
!! this situation should only arise in MPI simulations |
993 |
|
|
if (unique_id_1 == unique_id_2) then |
994 |
|
|
skip_it = .true. |
995 |
|
|
return |
996 |
|
|
end if |
997 |
|
|
|
998 |
|
|
!! this prevents us from doing the pair on multiple processors |
999 |
|
|
if (unique_id_1 < unique_id_2) then |
1000 |
chuckv |
441 |
if (mod(unique_id_1 + unique_id_2,2) == 0) then |
1001 |
|
|
skip_it = .true. |
1002 |
|
|
return |
1003 |
|
|
endif |
1004 |
mmeineke |
377 |
else |
1005 |
chuckv |
441 |
if (mod(unique_id_1 + unique_id_2,2) == 1) then |
1006 |
|
|
skip_it = .true. |
1007 |
|
|
return |
1008 |
|
|
endif |
1009 |
mmeineke |
377 |
endif |
1010 |
|
|
#endif |
1011 |
chuckv |
441 |
|
1012 |
mmeineke |
377 |
!! the rest of these situations can happen in all simulations: |
1013 |
|
|
do i = 1, nExcludes_global |
1014 |
|
|
if ((excludesGlobal(i) == unique_id_1) .or. & |
1015 |
|
|
(excludesGlobal(i) == unique_id_2)) then |
1016 |
|
|
skip_it = .true. |
1017 |
|
|
return |
1018 |
|
|
endif |
1019 |
|
|
enddo |
1020 |
chuckv |
441 |
|
1021 |
mmeineke |
377 |
do i = 1, nExcludes_local |
1022 |
|
|
if (excludesLocal(1,i) == unique_id_1) then |
1023 |
|
|
if (excludesLocal(2,i) == unique_id_2) then |
1024 |
|
|
skip_it = .true. |
1025 |
|
|
return |
1026 |
|
|
endif |
1027 |
|
|
else |
1028 |
|
|
if (excludesLocal(1,i) == unique_id_2) then |
1029 |
|
|
if (excludesLocal(2,i) == unique_id_1) then |
1030 |
|
|
skip_it = .true. |
1031 |
|
|
return |
1032 |
|
|
endif |
1033 |
|
|
endif |
1034 |
|
|
endif |
1035 |
|
|
end do |
1036 |
|
|
|
1037 |
|
|
return |
1038 |
|
|
end function skipThisPair |
1039 |
|
|
|
1040 |
|
|
function FF_UsesDirectionalAtoms() result(doesit) |
1041 |
|
|
logical :: doesit |
1042 |
|
|
doesit = FF_uses_dipoles .or. FF_uses_sticky .or. & |
1043 |
|
|
FF_uses_GB .or. FF_uses_RF |
1044 |
|
|
end function FF_UsesDirectionalAtoms |
1045 |
|
|
|
1046 |
|
|
function FF_RequiresPrepairCalc() result(doesit) |
1047 |
|
|
logical :: doesit |
1048 |
|
|
doesit = FF_uses_EAM |
1049 |
|
|
end function FF_RequiresPrepairCalc |
1050 |
|
|
|
1051 |
|
|
function FF_RequiresPostpairCalc() result(doesit) |
1052 |
|
|
logical :: doesit |
1053 |
|
|
doesit = FF_uses_RF |
1054 |
|
|
end function FF_RequiresPostpairCalc |
1055 |
|
|
|
1056 |
|
|
end module do_Forces |