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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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gezelter |
571 |
!! @version $Id: do_Forces.F90,v 1.16 2003-07-01 22:39:53 gezelter Exp $, $Date: 2003-07-01 22:39:53 $, $Name: not supported by cvs2svn $, $Revision: 1.16 $ |
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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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#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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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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public :: init_FF |
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public :: do_force_loop |
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contains |
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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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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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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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if (FF_uses_LJ) then |
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call getRcut(rcut) |
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select case (LJMIXPOLICY) |
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case (LB_MIXING_RULE) |
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call init_lj_FF(LB_MIXING_RULE, rcut, my_status) |
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case (EXPLICIT_MIXING_RULE) |
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call init_lj_FF(EXPLICIT_MIXING_RULE, rcut, my_status) |
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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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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 |
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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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mmeineke |
377 |
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do_forces_initialized = .true. |
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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 |
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chuckv |
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real( kind = DP ) :: pot_local |
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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 |
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real( kind = DP ) :: rijsq, rlistsq, rcutsq, rlist, rcut |
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real(kind=dp),dimension(3) :: d |
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real(kind=dp) :: rfpot, mu_i, virial |
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integer :: me_i |
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logical :: is_dp_i |
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integer :: neighborListSize |
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integer :: listerror, error |
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integer :: localError |
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!! initialize local variables |
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#ifdef IS_MPI |
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chuckv |
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pot_local = 0.0_dp |
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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 |
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mmeineke |
377 |
call getRcut(rcut,rc2=rcutsq) |
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call getRlist(rlist,rlistsq) |
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call check_initialization(localError) |
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if ( localError .ne. 0 ) then |
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error = -1 |
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return |
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end if |
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call zero_work_arrays() |
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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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#ifdef IS_MPI |
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call gather(q,q_Row,plan_row3d) |
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call gather(q,q_Col,plan_col3d) |
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if (FF_UsesDirectionalAtoms() .and. SimUsesDirectionalAtoms()) then |
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call gather(u_l,u_l_Row,plan_row3d) |
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call gather(u_l,u_l_Col,plan_col3d) |
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call gather(A,A_Row,plan_row_rotation) |
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call gather(A,A_Col,plan_col_rotation) |
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endif |
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#endif |
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if (FF_RequiresPrepairCalc() .and. SimRequiresPrepairCalc()) then |
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!! See if we need to update neighbor lists |
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call checkNeighborList(nlocal, q, rcut, rlist, update_nlist) |
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!! if_mpi_gather_stuff_for_prepair |
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!! do_prepair_loop_if_needed |
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!! if_mpi_scatter_stuff_from_prepair |
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!! if_mpi_gather_stuff_from_prepair_to_main_loop |
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else |
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!! See if we need to update neighbor lists |
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call checkNeighborList(nlocal, q, rcut, rlist, update_nlist) |
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endif |
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#ifdef IS_MPI |
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if (update_nlist) then |
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!! save current configuration, construct neighbor list, |
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!! and calculate forces |
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mmeineke |
459 |
call saveNeighborList(nlocal, q) |
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mmeineke |
377 |
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neighborListSize = size(list) |
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nlist = 0 |
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do i = 1, nrow |
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point(i) = nlist + 1 |
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inner: do j = 1, ncol |
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if (skipThisPair(i,j)) cycle inner |
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call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) |
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if (rijsq < rlistsq) then |
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nlist = nlist + 1 |
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if (nlist > neighborListSize) then |
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call expandNeighborList(nlocal, listerror) |
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if (listerror /= 0) then |
| 278 |
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error = -1 |
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write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
| 280 |
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return |
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end if |
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neighborListSize = size(list) |
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endif |
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list(nlist) = j |
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| 287 |
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if (rijsq < rcutsq) then |
| 288 |
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call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
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chuckv |
441 |
u_l, A, f, t, pot_local) |
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mmeineke |
377 |
endif |
| 291 |
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endif |
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enddo inner |
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enddo |
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point(nrow + 1) = nlist + 1 |
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else !! (of update_check) |
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! use the list to find the neighbors |
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do i = 1, nrow |
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JBEG = POINT(i) |
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JEND = POINT(i+1) - 1 |
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! check thiat molecule i has neighbors |
| 304 |
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if (jbeg .le. jend) then |
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do jnab = jbeg, jend |
| 307 |
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j = list(jnab) |
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| 309 |
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call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) |
| 310 |
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call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
| 311 |
chuckv |
441 |
u_l, A, f, t, pot_local) |
| 312 |
mmeineke |
377 |
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enddo |
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endif |
| 315 |
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enddo |
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endif |
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#else |
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| 320 |
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if (update_nlist) then |
| 321 |
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| 322 |
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! save current configuration, contruct neighbor list, |
| 323 |
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! and calculate forces |
| 324 |
mmeineke |
459 |
call saveNeighborList(natoms, q) |
| 325 |
mmeineke |
377 |
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| 326 |
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neighborListSize = size(list) |
| 327 |
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| 328 |
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nlist = 0 |
| 329 |
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| 330 |
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do i = 1, natoms-1 |
| 331 |
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point(i) = nlist + 1 |
| 332 |
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| 333 |
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inner: do j = i+1, natoms |
| 334 |
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| 335 |
chuckv |
388 |
if (skipThisPair(i,j)) cycle inner |
| 336 |
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| 337 |
mmeineke |
377 |
call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
| 338 |
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| 339 |
chuckv |
388 |
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| 340 |
mmeineke |
377 |
if (rijsq < rlistsq) then |
| 341 |
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| 342 |
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nlist = nlist + 1 |
| 343 |
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| 344 |
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if (nlist > neighborListSize) then |
| 345 |
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call expandNeighborList(natoms, listerror) |
| 346 |
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if (listerror /= 0) then |
| 347 |
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error = -1 |
| 348 |
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write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
| 349 |
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return |
| 350 |
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end if |
| 351 |
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neighborListSize = size(list) |
| 352 |
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endif |
| 353 |
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| 354 |
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list(nlist) = j |
| 355 |
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| 356 |
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if (rijsq < rcutsq) then |
| 357 |
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call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
| 358 |
chuckv |
441 |
u_l, A, f, t, pot) |
| 359 |
mmeineke |
377 |
endif |
| 360 |
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endif |
| 361 |
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enddo inner |
| 362 |
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enddo |
| 363 |
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| 364 |
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point(natoms) = nlist + 1 |
| 365 |
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| 366 |
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else !! (update) |
| 367 |
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| 368 |
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! use the list to find the neighbors |
| 369 |
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do i = 1, natoms-1 |
| 370 |
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JBEG = POINT(i) |
| 371 |
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JEND = POINT(i+1) - 1 |
| 372 |
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! check thiat molecule i has neighbors |
| 373 |
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if (jbeg .le. jend) then |
| 374 |
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| 375 |
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do jnab = jbeg, jend |
| 376 |
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j = list(jnab) |
| 377 |
|
|
|
| 378 |
|
|
call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
| 379 |
|
|
call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
| 380 |
chuckv |
441 |
u_l, A, f, t, pot) |
| 381 |
mmeineke |
377 |
|
| 382 |
|
|
enddo |
| 383 |
|
|
endif |
| 384 |
|
|
enddo |
| 385 |
|
|
endif |
| 386 |
|
|
|
| 387 |
|
|
#endif |
| 388 |
|
|
|
| 389 |
|
|
! phew, done with main loop. |
| 390 |
|
|
|
| 391 |
|
|
#ifdef IS_MPI |
| 392 |
|
|
!!distribute forces |
| 393 |
chuckv |
438 |
|
| 394 |
|
|
f_temp = 0.0_dp |
| 395 |
|
|
call scatter(f_Row,f_temp,plan_row3d) |
| 396 |
|
|
do i = 1,nlocal |
| 397 |
|
|
f(1:3,i) = f(1:3,i) + f_temp(1:3,i) |
| 398 |
|
|
end do |
| 399 |
|
|
|
| 400 |
|
|
f_temp = 0.0_dp |
| 401 |
mmeineke |
377 |
call scatter(f_Col,f_temp,plan_col3d) |
| 402 |
|
|
do i = 1,nlocal |
| 403 |
|
|
f(1:3,i) = f(1:3,i) + f_temp(1:3,i) |
| 404 |
|
|
end do |
| 405 |
|
|
|
| 406 |
|
|
if (FF_UsesDirectionalAtoms() .and. SimUsesDirectionalAtoms()) then |
| 407 |
chuckv |
438 |
t_temp = 0.0_dp |
| 408 |
|
|
call scatter(t_Row,t_temp,plan_row3d) |
| 409 |
|
|
do i = 1,nlocal |
| 410 |
|
|
t(1:3,i) = t(1:3,i) + t_temp(1:3,i) |
| 411 |
|
|
end do |
| 412 |
|
|
t_temp = 0.0_dp |
| 413 |
mmeineke |
377 |
call scatter(t_Col,t_temp,plan_col3d) |
| 414 |
|
|
|
| 415 |
|
|
do i = 1,nlocal |
| 416 |
|
|
t(1:3,i) = t(1:3,i) + t_temp(1:3,i) |
| 417 |
|
|
end do |
| 418 |
|
|
endif |
| 419 |
|
|
|
| 420 |
|
|
if (do_pot) then |
| 421 |
|
|
! scatter/gather pot_row into the members of my column |
| 422 |
|
|
call scatter(pot_Row, pot_Temp, plan_row) |
| 423 |
chuckv |
439 |
|
| 424 |
mmeineke |
377 |
! scatter/gather pot_local into all other procs |
| 425 |
|
|
! add resultant to get total pot |
| 426 |
|
|
do i = 1, nlocal |
| 427 |
|
|
pot_local = pot_local + pot_Temp(i) |
| 428 |
|
|
enddo |
| 429 |
chuckv |
439 |
|
| 430 |
|
|
pot_Temp = 0.0_DP |
| 431 |
mmeineke |
377 |
|
| 432 |
|
|
call scatter(pot_Col, pot_Temp, plan_col) |
| 433 |
|
|
do i = 1, nlocal |
| 434 |
|
|
pot_local = pot_local + pot_Temp(i) |
| 435 |
|
|
enddo |
| 436 |
chuckv |
439 |
|
| 437 |
mmeineke |
377 |
endif |
| 438 |
|
|
#endif |
| 439 |
|
|
|
| 440 |
|
|
if (FF_RequiresPostpairCalc() .and. SimRequiresPostpairCalc()) then |
| 441 |
|
|
|
| 442 |
|
|
if (FF_uses_RF .and. SimUsesRF()) then |
| 443 |
|
|
|
| 444 |
|
|
#ifdef IS_MPI |
| 445 |
|
|
call scatter(rf_Row,rf,plan_row3d) |
| 446 |
|
|
call scatter(rf_Col,rf_Temp,plan_col3d) |
| 447 |
|
|
do i = 1,nlocal |
| 448 |
|
|
rf(1:3,i) = rf(1:3,i) + rf_Temp(1:3,i) |
| 449 |
|
|
end do |
| 450 |
|
|
#endif |
| 451 |
|
|
|
| 452 |
|
|
do i = 1, getNlocal() |
| 453 |
|
|
|
| 454 |
|
|
rfpot = 0.0_DP |
| 455 |
|
|
#ifdef IS_MPI |
| 456 |
|
|
me_i = atid_row(i) |
| 457 |
|
|
#else |
| 458 |
|
|
me_i = atid(i) |
| 459 |
|
|
#endif |
| 460 |
|
|
call getElementProperty(atypes, me_i, "is_DP", is_DP_i) |
| 461 |
|
|
if ( is_DP_i ) then |
| 462 |
|
|
call getElementProperty(atypes, me_i, "dipole_moment", mu_i) |
| 463 |
|
|
!! The reaction field needs to include a self contribution |
| 464 |
|
|
!! to the field: |
| 465 |
|
|
call accumulate_self_rf(i, mu_i, u_l) |
| 466 |
|
|
!! Get the reaction field contribution to the |
| 467 |
|
|
!! potential and torques: |
| 468 |
|
|
call reaction_field_final(i, mu_i, u_l, rfpot, t, do_pot) |
| 469 |
|
|
#ifdef IS_MPI |
| 470 |
|
|
pot_local = pot_local + rfpot |
| 471 |
|
|
#else |
| 472 |
|
|
pot = pot + rfpot |
| 473 |
|
|
|
| 474 |
|
|
#endif |
| 475 |
|
|
endif |
| 476 |
|
|
enddo |
| 477 |
|
|
endif |
| 478 |
|
|
endif |
| 479 |
|
|
|
| 480 |
|
|
|
| 481 |
|
|
#ifdef IS_MPI |
| 482 |
|
|
|
| 483 |
|
|
if (do_pot) then |
| 484 |
chuckv |
441 |
pot = pot + pot_local |
| 485 |
mmeineke |
377 |
!! we assume the c code will do the allreduce to get the total potential |
| 486 |
|
|
!! we could do it right here if we needed to... |
| 487 |
|
|
endif |
| 488 |
|
|
|
| 489 |
|
|
if (do_stress) then |
| 490 |
gezelter |
490 |
call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, & |
| 491 |
mmeineke |
377 |
mpi_comm_world,mpi_err) |
| 492 |
chuckv |
470 |
call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, & |
| 493 |
mmeineke |
377 |
mpi_comm_world,mpi_err) |
| 494 |
|
|
endif |
| 495 |
|
|
|
| 496 |
|
|
#else |
| 497 |
|
|
|
| 498 |
|
|
if (do_stress) then |
| 499 |
|
|
tau = tau_Temp |
| 500 |
|
|
virial = virial_Temp |
| 501 |
|
|
endif |
| 502 |
|
|
|
| 503 |
|
|
#endif |
| 504 |
|
|
|
| 505 |
|
|
end subroutine do_force_loop |
| 506 |
|
|
|
| 507 |
chuckv |
441 |
subroutine do_pair(i, j, rijsq, d, do_pot, do_stress, u_l, A, f, t, pot) |
| 508 |
mmeineke |
377 |
|
| 509 |
|
|
real( kind = dp ) :: pot |
| 510 |
chuckv |
460 |
real( kind = dp ), dimension(3,getNlocal()) :: u_l |
| 511 |
|
|
real (kind=dp), dimension(9,getNlocal()) :: A |
| 512 |
|
|
real (kind=dp), dimension(3,getNlocal()) :: f |
| 513 |
|
|
real (kind=dp), dimension(3,getNlocal()) :: t |
| 514 |
mmeineke |
377 |
|
| 515 |
|
|
logical, intent(inout) :: do_pot, do_stress |
| 516 |
|
|
integer, intent(in) :: i, j |
| 517 |
|
|
real ( kind = dp ), intent(inout) :: rijsq |
| 518 |
|
|
real ( kind = dp ) :: r |
| 519 |
|
|
real ( kind = dp ), intent(inout) :: d(3) |
| 520 |
|
|
logical :: is_LJ_i, is_LJ_j |
| 521 |
|
|
logical :: is_DP_i, is_DP_j |
| 522 |
|
|
logical :: is_GB_i, is_GB_j |
| 523 |
|
|
logical :: is_Sticky_i, is_Sticky_j |
| 524 |
|
|
integer :: me_i, me_j |
| 525 |
|
|
|
| 526 |
|
|
r = sqrt(rijsq) |
| 527 |
|
|
|
| 528 |
gezelter |
490 |
|
| 529 |
|
|
|
| 530 |
mmeineke |
377 |
#ifdef IS_MPI |
| 531 |
gezelter |
490 |
if (tagRow(i) .eq. tagColumn(j)) then |
| 532 |
|
|
write(0,*) 'do_pair is doing', i , j, tagRow(i), tagColumn(j) |
| 533 |
|
|
endif |
| 534 |
mmeineke |
377 |
|
| 535 |
|
|
me_i = atid_row(i) |
| 536 |
|
|
me_j = atid_col(j) |
| 537 |
|
|
|
| 538 |
|
|
#else |
| 539 |
|
|
|
| 540 |
|
|
me_i = atid(i) |
| 541 |
|
|
me_j = atid(j) |
| 542 |
|
|
|
| 543 |
|
|
#endif |
| 544 |
|
|
|
| 545 |
|
|
if (FF_uses_LJ .and. SimUsesLJ()) then |
| 546 |
|
|
call getElementProperty(atypes, me_i, "is_LJ", is_LJ_i) |
| 547 |
|
|
call getElementProperty(atypes, me_j, "is_LJ", is_LJ_j) |
| 548 |
|
|
|
| 549 |
|
|
if ( is_LJ_i .and. is_LJ_j ) & |
| 550 |
|
|
call do_lj_pair(i, j, d, r, rijsq, pot, f, do_pot, do_stress) |
| 551 |
|
|
endif |
| 552 |
|
|
|
| 553 |
|
|
if (FF_uses_dipoles .and. SimUsesDipoles()) then |
| 554 |
|
|
call getElementProperty(atypes, me_i, "is_DP", is_DP_i) |
| 555 |
|
|
call getElementProperty(atypes, me_j, "is_DP", is_DP_j) |
| 556 |
|
|
|
| 557 |
|
|
if ( is_DP_i .and. is_DP_j ) then |
| 558 |
|
|
|
| 559 |
gezelter |
462 |
call do_dipole_pair(i, j, d, r, rijsq, pot, u_l, f, t, & |
| 560 |
mmeineke |
377 |
do_pot, do_stress) |
| 561 |
|
|
if (FF_uses_RF .and. SimUsesRF()) then |
| 562 |
|
|
call accumulate_rf(i, j, r, u_l) |
| 563 |
|
|
call rf_correct_forces(i, j, d, r, u_l, f, do_stress) |
| 564 |
|
|
endif |
| 565 |
|
|
|
| 566 |
|
|
endif |
| 567 |
|
|
endif |
| 568 |
|
|
|
| 569 |
|
|
if (FF_uses_Sticky .and. SimUsesSticky()) then |
| 570 |
|
|
|
| 571 |
|
|
call getElementProperty(atypes, me_i, "is_Sticky", is_Sticky_i) |
| 572 |
|
|
call getElementProperty(atypes, me_j, "is_Sticky", is_Sticky_j) |
| 573 |
chuckv |
388 |
|
| 574 |
mmeineke |
377 |
if ( is_Sticky_i .and. is_Sticky_j ) then |
| 575 |
|
|
call do_sticky_pair(i, j, d, r, rijsq, A, pot, f, t, & |
| 576 |
|
|
do_pot, do_stress) |
| 577 |
|
|
endif |
| 578 |
|
|
endif |
| 579 |
|
|
|
| 580 |
|
|
|
| 581 |
|
|
if (FF_uses_GB .and. SimUsesGB()) then |
| 582 |
|
|
|
| 583 |
|
|
call getElementProperty(atypes, me_i, "is_GB", is_GB_i) |
| 584 |
|
|
call getElementProperty(atypes, me_j, "is_GB", is_GB_j) |
| 585 |
|
|
|
| 586 |
|
|
if ( is_GB_i .and. is_GB_j ) then |
| 587 |
|
|
call do_gb_pair(i, j, d, r, rijsq, u_l, pot, f, t, & |
| 588 |
|
|
do_pot, do_stress) |
| 589 |
|
|
endif |
| 590 |
|
|
endif |
| 591 |
|
|
|
| 592 |
|
|
end subroutine do_pair |
| 593 |
|
|
|
| 594 |
|
|
|
| 595 |
|
|
subroutine get_interatomic_vector(q_i, q_j, d, r_sq) |
| 596 |
|
|
|
| 597 |
|
|
real (kind = dp), dimension(3) :: q_i |
| 598 |
|
|
real (kind = dp), dimension(3) :: q_j |
| 599 |
|
|
real ( kind = dp ), intent(out) :: r_sq |
| 600 |
gezelter |
571 |
real( kind = dp ) :: d(3), scaled(3) |
| 601 |
|
|
integer i |
| 602 |
|
|
|
| 603 |
chuckv |
482 |
d(1:3) = q_j(1:3) - q_i(1:3) |
| 604 |
gezelter |
571 |
|
| 605 |
mmeineke |
377 |
! Wrap back into periodic box if necessary |
| 606 |
|
|
if ( SimUsesPBC() ) then |
| 607 |
mmeineke |
393 |
|
| 608 |
gezelter |
571 |
if( .not.boxIsOrthorhombic ) then |
| 609 |
|
|
! calc the scaled coordinates. |
| 610 |
|
|
|
| 611 |
|
|
scaled = matmul(d, HmatInv) |
| 612 |
|
|
|
| 613 |
|
|
! wrap the scaled coordinates |
| 614 |
|
|
|
| 615 |
|
|
do i = 1, 3 |
| 616 |
|
|
scaled(i) = scaled(i) - anint(scaled(i)) |
| 617 |
|
|
enddo |
| 618 |
|
|
|
| 619 |
|
|
! calc the wrapped real coordinates from the wrapped scaled |
| 620 |
|
|
! coordinates |
| 621 |
|
|
|
| 622 |
|
|
d = matmul(scaled,Hmat) |
| 623 |
|
|
|
| 624 |
|
|
else |
| 625 |
|
|
! calc the scaled coordinates. |
| 626 |
|
|
|
| 627 |
|
|
do i = 1, 3 |
| 628 |
|
|
scaled(i) = d(i) * HmatInv(i,i) |
| 629 |
|
|
|
| 630 |
|
|
! wrap the scaled coordinates |
| 631 |
|
|
|
| 632 |
|
|
scaled(i) = scaled(i) - anint(scaled(i)) |
| 633 |
|
|
|
| 634 |
|
|
! calc the wrapped real coordinates from the wrapped scaled |
| 635 |
|
|
! coordinates |
| 636 |
|
|
|
| 637 |
|
|
d(i) = scaled(i)*Hmat(i,i) |
| 638 |
|
|
enddo |
| 639 |
|
|
endif |
| 640 |
mmeineke |
393 |
|
| 641 |
mmeineke |
377 |
endif |
| 642 |
gezelter |
571 |
|
| 643 |
mmeineke |
377 |
r_sq = dot_product(d,d) |
| 644 |
gezelter |
571 |
|
| 645 |
mmeineke |
377 |
end subroutine get_interatomic_vector |
| 646 |
gezelter |
571 |
|
| 647 |
mmeineke |
377 |
subroutine check_initialization(error) |
| 648 |
|
|
integer, intent(out) :: error |
| 649 |
|
|
|
| 650 |
|
|
error = 0 |
| 651 |
|
|
! Make sure we are properly initialized. |
| 652 |
|
|
if (.not. do_forces_initialized) then |
| 653 |
|
|
error = -1 |
| 654 |
|
|
return |
| 655 |
|
|
endif |
| 656 |
|
|
|
| 657 |
|
|
#ifdef IS_MPI |
| 658 |
|
|
if (.not. isMPISimSet()) then |
| 659 |
|
|
write(default_error,*) "ERROR: mpiSimulation has not been initialized!" |
| 660 |
|
|
error = -1 |
| 661 |
|
|
return |
| 662 |
|
|
endif |
| 663 |
|
|
#endif |
| 664 |
|
|
|
| 665 |
|
|
return |
| 666 |
|
|
end subroutine check_initialization |
| 667 |
|
|
|
| 668 |
|
|
|
| 669 |
|
|
subroutine zero_work_arrays() |
| 670 |
|
|
|
| 671 |
|
|
#ifdef IS_MPI |
| 672 |
|
|
|
| 673 |
|
|
q_Row = 0.0_dp |
| 674 |
|
|
q_Col = 0.0_dp |
| 675 |
|
|
|
| 676 |
|
|
u_l_Row = 0.0_dp |
| 677 |
|
|
u_l_Col = 0.0_dp |
| 678 |
|
|
|
| 679 |
|
|
A_Row = 0.0_dp |
| 680 |
|
|
A_Col = 0.0_dp |
| 681 |
|
|
|
| 682 |
|
|
f_Row = 0.0_dp |
| 683 |
|
|
f_Col = 0.0_dp |
| 684 |
|
|
f_Temp = 0.0_dp |
| 685 |
|
|
|
| 686 |
|
|
t_Row = 0.0_dp |
| 687 |
|
|
t_Col = 0.0_dp |
| 688 |
|
|
t_Temp = 0.0_dp |
| 689 |
|
|
|
| 690 |
|
|
pot_Row = 0.0_dp |
| 691 |
|
|
pot_Col = 0.0_dp |
| 692 |
|
|
pot_Temp = 0.0_dp |
| 693 |
|
|
|
| 694 |
|
|
rf_Row = 0.0_dp |
| 695 |
|
|
rf_Col = 0.0_dp |
| 696 |
|
|
rf_Temp = 0.0_dp |
| 697 |
|
|
|
| 698 |
|
|
#endif |
| 699 |
|
|
|
| 700 |
|
|
rf = 0.0_dp |
| 701 |
|
|
tau_Temp = 0.0_dp |
| 702 |
|
|
virial_Temp = 0.0_dp |
| 703 |
|
|
end subroutine zero_work_arrays |
| 704 |
|
|
|
| 705 |
|
|
function skipThisPair(atom1, atom2) result(skip_it) |
| 706 |
|
|
integer, intent(in) :: atom1 |
| 707 |
|
|
integer, intent(in), optional :: atom2 |
| 708 |
|
|
logical :: skip_it |
| 709 |
|
|
integer :: unique_id_1, unique_id_2 |
| 710 |
chuckv |
388 |
integer :: me_i,me_j |
| 711 |
mmeineke |
377 |
integer :: i |
| 712 |
|
|
|
| 713 |
|
|
skip_it = .false. |
| 714 |
|
|
|
| 715 |
|
|
!! there are a number of reasons to skip a pair or a particle |
| 716 |
|
|
!! mostly we do this to exclude atoms who are involved in short |
| 717 |
|
|
!! range interactions (bonds, bends, torsions), but we also need |
| 718 |
|
|
!! to exclude some overcounted interactions that result from |
| 719 |
|
|
!! the parallel decomposition |
| 720 |
|
|
|
| 721 |
|
|
#ifdef IS_MPI |
| 722 |
|
|
!! in MPI, we have to look up the unique IDs for each atom |
| 723 |
|
|
unique_id_1 = tagRow(atom1) |
| 724 |
|
|
#else |
| 725 |
|
|
!! in the normal loop, the atom numbers are unique |
| 726 |
|
|
unique_id_1 = atom1 |
| 727 |
|
|
#endif |
| 728 |
chuckv |
388 |
|
| 729 |
mmeineke |
377 |
!! We were called with only one atom, so just check the global exclude |
| 730 |
|
|
!! list for this atom |
| 731 |
|
|
if (.not. present(atom2)) then |
| 732 |
|
|
do i = 1, nExcludes_global |
| 733 |
|
|
if (excludesGlobal(i) == unique_id_1) then |
| 734 |
|
|
skip_it = .true. |
| 735 |
|
|
return |
| 736 |
|
|
end if |
| 737 |
|
|
end do |
| 738 |
|
|
return |
| 739 |
|
|
end if |
| 740 |
|
|
|
| 741 |
|
|
#ifdef IS_MPI |
| 742 |
|
|
unique_id_2 = tagColumn(atom2) |
| 743 |
|
|
#else |
| 744 |
|
|
unique_id_2 = atom2 |
| 745 |
|
|
#endif |
| 746 |
chuckv |
441 |
|
| 747 |
mmeineke |
377 |
#ifdef IS_MPI |
| 748 |
|
|
!! this situation should only arise in MPI simulations |
| 749 |
|
|
if (unique_id_1 == unique_id_2) then |
| 750 |
|
|
skip_it = .true. |
| 751 |
|
|
return |
| 752 |
|
|
end if |
| 753 |
|
|
|
| 754 |
|
|
!! this prevents us from doing the pair on multiple processors |
| 755 |
|
|
if (unique_id_1 < unique_id_2) then |
| 756 |
chuckv |
441 |
if (mod(unique_id_1 + unique_id_2,2) == 0) then |
| 757 |
|
|
skip_it = .true. |
| 758 |
|
|
return |
| 759 |
|
|
endif |
| 760 |
mmeineke |
377 |
else |
| 761 |
chuckv |
441 |
if (mod(unique_id_1 + unique_id_2,2) == 1) then |
| 762 |
|
|
skip_it = .true. |
| 763 |
|
|
return |
| 764 |
|
|
endif |
| 765 |
mmeineke |
377 |
endif |
| 766 |
|
|
#endif |
| 767 |
chuckv |
441 |
|
| 768 |
mmeineke |
377 |
!! the rest of these situations can happen in all simulations: |
| 769 |
|
|
do i = 1, nExcludes_global |
| 770 |
|
|
if ((excludesGlobal(i) == unique_id_1) .or. & |
| 771 |
|
|
(excludesGlobal(i) == unique_id_2)) then |
| 772 |
|
|
skip_it = .true. |
| 773 |
|
|
return |
| 774 |
|
|
endif |
| 775 |
|
|
enddo |
| 776 |
chuckv |
441 |
|
| 777 |
mmeineke |
377 |
do i = 1, nExcludes_local |
| 778 |
|
|
if (excludesLocal(1,i) == unique_id_1) then |
| 779 |
|
|
if (excludesLocal(2,i) == unique_id_2) then |
| 780 |
|
|
skip_it = .true. |
| 781 |
|
|
return |
| 782 |
|
|
endif |
| 783 |
|
|
else |
| 784 |
|
|
if (excludesLocal(1,i) == unique_id_2) then |
| 785 |
|
|
if (excludesLocal(2,i) == unique_id_1) then |
| 786 |
|
|
skip_it = .true. |
| 787 |
|
|
return |
| 788 |
|
|
endif |
| 789 |
|
|
endif |
| 790 |
|
|
endif |
| 791 |
|
|
end do |
| 792 |
|
|
|
| 793 |
|
|
return |
| 794 |
|
|
end function skipThisPair |
| 795 |
|
|
|
| 796 |
|
|
function FF_UsesDirectionalAtoms() result(doesit) |
| 797 |
|
|
logical :: doesit |
| 798 |
|
|
doesit = FF_uses_dipoles .or. FF_uses_sticky .or. & |
| 799 |
|
|
FF_uses_GB .or. FF_uses_RF |
| 800 |
|
|
end function FF_UsesDirectionalAtoms |
| 801 |
|
|
|
| 802 |
|
|
function FF_RequiresPrepairCalc() result(doesit) |
| 803 |
|
|
logical :: doesit |
| 804 |
|
|
doesit = FF_uses_EAM |
| 805 |
|
|
end function FF_RequiresPrepairCalc |
| 806 |
|
|
|
| 807 |
|
|
function FF_RequiresPostpairCalc() result(doesit) |
| 808 |
|
|
logical :: doesit |
| 809 |
|
|
doesit = FF_uses_RF |
| 810 |
|
|
end function FF_RequiresPostpairCalc |
| 811 |
|
|
|
| 812 |
|
|
end module do_Forces |
