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 |
883 |
!! @version $Id: do_Forces.F90,v 1.38 2003-12-18 20:46:45 chuckv Exp $, $Date: 2003-12-18 20:46:45 $, $Name: not supported by cvs2svn $, $Revision: 1.38 $ |
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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 |
|
48 |
chuckv |
694 |
#ifdef PROFILE |
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chuckv |
883 |
public :: getforcetime |
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real, save :: forceTime = 0 |
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real :: forceTimeInitial, forceTimeFinal |
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chuckv |
694 |
#endif |
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mmeineke |
377 |
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) |
118 |
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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gezelter |
834 |
case (LB_MIXING_RULE) |
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call init_lj_FF(LB_MIXING_RULE, my_status) |
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case (EXPLICIT_MIXING_RULE) |
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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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145 |
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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 |
148 |
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thisStat = -1 |
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return |
150 |
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end if |
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endif |
152 |
chuckv |
657 |
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153 |
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154 |
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if (FF_uses_EAM) then |
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chuckv |
801 |
call init_EAM_FF(my_status) |
156 |
chuckv |
657 |
if (my_status /= 0) then |
157 |
chuckv |
801 |
write(*,*) "init_EAM_FF returned a bad status" |
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chuckv |
657 |
thisStat = -1 |
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return |
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end if |
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endif |
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163 |
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164 |
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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173 |
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if (FF_uses_GB .and. FF_uses_LJ) then |
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endif |
175 |
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 |
184 |
chuckv |
657 |
|
185 |
mmeineke |
377 |
|
186 |
mmeineke |
626 |
havePolicies = .true. |
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if( haveRlist ) do_forces_initialized = .true. |
188 |
chuckv |
657 |
|
189 |
mmeineke |
377 |
end subroutine init_FF |
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191 |
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192 |
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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 |
212 |
chuckv |
439 |
#ifdef IS_MPI |
213 |
chuckv |
441 |
real( kind = DP ) :: pot_local |
214 |
mmeineke |
377 |
integer :: nrow |
215 |
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integer :: ncol |
216 |
chuckv |
694 |
integer :: nprocs |
217 |
mmeineke |
377 |
#endif |
218 |
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integer :: nlocal |
219 |
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integer :: natoms |
220 |
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logical :: update_nlist |
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integer :: i, j, jbeg, jend, jnab |
222 |
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integer :: nlist |
223 |
mmeineke |
626 |
real( kind = DP ) :: rijsq |
224 |
mmeineke |
377 |
real(kind=dp),dimension(3) :: d |
225 |
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real(kind=dp) :: rfpot, mu_i, virial |
226 |
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integer :: me_i |
227 |
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logical :: is_dp_i |
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integer :: neighborListSize |
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integer :: listerror, error |
230 |
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integer :: localError |
231 |
mmeineke |
626 |
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232 |
gezelter |
845 |
real(kind=dp) :: listSkin = 1.0 |
233 |
mmeineke |
377 |
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234 |
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!! initialize local variables |
235 |
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236 |
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#ifdef IS_MPI |
237 |
chuckv |
441 |
pot_local = 0.0_dp |
238 |
mmeineke |
377 |
nlocal = getNlocal() |
239 |
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nrow = getNrow(plan_row) |
240 |
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ncol = getNcol(plan_col) |
241 |
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#else |
242 |
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nlocal = getNlocal() |
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natoms = nlocal |
244 |
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#endif |
245 |
chuckv |
669 |
|
246 |
mmeineke |
377 |
call check_initialization(localError) |
247 |
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if ( localError .ne. 0 ) then |
248 |
chuckv |
657 |
call handleError("do_force_loop","Not Initialized") |
249 |
mmeineke |
377 |
error = -1 |
250 |
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return |
251 |
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end if |
252 |
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call zero_work_arrays() |
253 |
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254 |
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do_pot = do_pot_c |
255 |
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do_stress = do_stress_c |
256 |
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257 |
chuckv |
669 |
|
258 |
mmeineke |
377 |
! Gather all information needed by all force loops: |
259 |
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260 |
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#ifdef IS_MPI |
261 |
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262 |
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call gather(q,q_Row,plan_row3d) |
263 |
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call gather(q,q_Col,plan_col3d) |
264 |
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265 |
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if (FF_UsesDirectionalAtoms() .and. SimUsesDirectionalAtoms()) then |
266 |
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call gather(u_l,u_l_Row,plan_row3d) |
267 |
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call gather(u_l,u_l_Col,plan_col3d) |
268 |
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269 |
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call gather(A,A_Row,plan_row_rotation) |
270 |
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call gather(A,A_Col,plan_col_rotation) |
271 |
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endif |
272 |
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273 |
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#endif |
274 |
chuckv |
694 |
|
275 |
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!! Begin force loop timing: |
276 |
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#ifdef PROFILE |
277 |
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call cpu_time(forceTimeInitial) |
278 |
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nloops = nloops + 1 |
279 |
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#endif |
280 |
chuckv |
669 |
|
281 |
mmeineke |
377 |
if (FF_RequiresPrepairCalc() .and. SimRequiresPrepairCalc()) then |
282 |
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!! See if we need to update neighbor lists |
283 |
mmeineke |
626 |
call checkNeighborList(nlocal, q, listSkin, update_nlist) |
284 |
mmeineke |
377 |
!! if_mpi_gather_stuff_for_prepair |
285 |
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!! do_prepair_loop_if_needed |
286 |
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!! if_mpi_scatter_stuff_from_prepair |
287 |
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!! if_mpi_gather_stuff_from_prepair_to_main_loop |
288 |
chuckv |
673 |
|
289 |
chuckv |
648 |
!--------------------PREFORCE LOOP----------->>>>>>>>>>>>>>>>>>>>>>>>>>> |
290 |
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#ifdef IS_MPI |
291 |
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292 |
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if (update_nlist) then |
293 |
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294 |
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!! save current configuration, construct neighbor list, |
295 |
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!! and calculate forces |
296 |
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call saveNeighborList(nlocal, q) |
297 |
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298 |
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neighborListSize = size(list) |
299 |
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nlist = 0 |
300 |
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301 |
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do i = 1, nrow |
302 |
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point(i) = nlist + 1 |
303 |
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304 |
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prepair_inner: do j = 1, ncol |
305 |
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306 |
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if (skipThisPair(i,j)) cycle prepair_inner |
307 |
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308 |
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call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) |
309 |
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310 |
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if (rijsq < rlistsq) then |
311 |
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312 |
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nlist = nlist + 1 |
313 |
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314 |
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if (nlist > neighborListSize) then |
315 |
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call expandNeighborList(nlocal, listerror) |
316 |
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if (listerror /= 0) then |
317 |
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error = -1 |
318 |
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write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
319 |
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return |
320 |
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end if |
321 |
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neighborListSize = size(list) |
322 |
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endif |
323 |
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324 |
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list(nlist) = j |
325 |
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call do_prepair(i, j, rijsq, d, do_pot, do_stress, u_l, A, f, t, pot_local) |
326 |
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endif |
327 |
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enddo prepair_inner |
328 |
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enddo |
329 |
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330 |
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point(nrow + 1) = nlist + 1 |
331 |
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332 |
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else !! (of update_check) |
333 |
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334 |
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! use the list to find the neighbors |
335 |
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do i = 1, nrow |
336 |
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JBEG = POINT(i) |
337 |
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JEND = POINT(i+1) - 1 |
338 |
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! check thiat molecule i has neighbors |
339 |
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if (jbeg .le. jend) then |
340 |
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341 |
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do jnab = jbeg, jend |
342 |
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j = list(jnab) |
343 |
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344 |
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call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) |
345 |
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call do_prepair(i, j, rijsq, d, do_pot, do_stress, & |
346 |
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u_l, A, f, t, pot_local) |
347 |
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348 |
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enddo |
349 |
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endif |
350 |
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enddo |
351 |
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endif |
352 |
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353 |
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#else |
354 |
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355 |
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if (update_nlist) then |
356 |
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357 |
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! save current configuration, contruct neighbor list, |
358 |
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! and calculate forces |
359 |
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call saveNeighborList(natoms, q) |
360 |
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361 |
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neighborListSize = size(list) |
362 |
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363 |
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nlist = 0 |
364 |
chuckv |
673 |
|
365 |
chuckv |
648 |
do i = 1, natoms-1 |
366 |
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point(i) = nlist + 1 |
367 |
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368 |
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prepair_inner: do j = i+1, natoms |
369 |
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370 |
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if (skipThisPair(i,j)) cycle prepair_inner |
371 |
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372 |
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call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
373 |
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374 |
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375 |
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if (rijsq < rlistsq) then |
376 |
chuckv |
673 |
|
377 |
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|
378 |
chuckv |
648 |
nlist = nlist + 1 |
379 |
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380 |
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if (nlist > neighborListSize) then |
381 |
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call expandNeighborList(natoms, listerror) |
382 |
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if (listerror /= 0) then |
383 |
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error = -1 |
384 |
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write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
385 |
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return |
386 |
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end if |
387 |
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neighborListSize = size(list) |
388 |
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endif |
389 |
|
|
|
390 |
|
|
list(nlist) = j |
391 |
|
|
|
392 |
|
|
call do_prepair(i, j, rijsq, d, do_pot, do_stress, & |
393 |
|
|
u_l, A, f, t, pot) |
394 |
|
|
|
395 |
|
|
endif |
396 |
|
|
enddo prepair_inner |
397 |
|
|
enddo |
398 |
|
|
|
399 |
|
|
point(natoms) = nlist + 1 |
400 |
|
|
|
401 |
|
|
else !! (update) |
402 |
chuckv |
673 |
|
403 |
chuckv |
648 |
! use the list to find the neighbors |
404 |
|
|
do i = 1, natoms-1 |
405 |
|
|
JBEG = POINT(i) |
406 |
|
|
JEND = POINT(i+1) - 1 |
407 |
|
|
! check thiat molecule i has neighbors |
408 |
|
|
if (jbeg .le. jend) then |
409 |
|
|
|
410 |
|
|
do jnab = jbeg, jend |
411 |
|
|
j = list(jnab) |
412 |
|
|
|
413 |
|
|
call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
414 |
|
|
call do_prepair(i, j, rijsq, d, do_pot, do_stress, & |
415 |
|
|
u_l, A, f, t, pot) |
416 |
|
|
|
417 |
|
|
enddo |
418 |
|
|
endif |
419 |
|
|
enddo |
420 |
|
|
endif |
421 |
|
|
#endif |
422 |
|
|
!! Do rest of preforce calculations |
423 |
chuckv |
673 |
!! do necessary preforce calculations |
424 |
|
|
call do_preforce(nlocal,pot) |
425 |
|
|
! we have already updated the neighbor list set it to false... |
426 |
|
|
update_nlist = .false. |
427 |
mmeineke |
377 |
else |
428 |
chuckv |
648 |
!! See if we need to update neighbor lists for non pre-pair |
429 |
mmeineke |
626 |
call checkNeighborList(nlocal, q, listSkin, update_nlist) |
430 |
mmeineke |
377 |
endif |
431 |
chuckv |
648 |
|
432 |
|
|
|
433 |
|
|
|
434 |
|
|
|
435 |
|
|
|
436 |
|
|
!---------------------------------MAIN Pair LOOP->>>>>>>>>>>>>>>>>>>>>>>>>>>> |
437 |
|
|
|
438 |
|
|
|
439 |
|
|
|
440 |
|
|
|
441 |
|
|
|
442 |
mmeineke |
377 |
#ifdef IS_MPI |
443 |
|
|
|
444 |
|
|
if (update_nlist) then |
445 |
|
|
!! save current configuration, construct neighbor list, |
446 |
|
|
!! and calculate forces |
447 |
mmeineke |
459 |
call saveNeighborList(nlocal, q) |
448 |
mmeineke |
377 |
|
449 |
|
|
neighborListSize = size(list) |
450 |
|
|
nlist = 0 |
451 |
|
|
|
452 |
|
|
do i = 1, nrow |
453 |
|
|
point(i) = nlist + 1 |
454 |
|
|
|
455 |
|
|
inner: do j = 1, ncol |
456 |
|
|
|
457 |
|
|
if (skipThisPair(i,j)) cycle inner |
458 |
|
|
|
459 |
|
|
call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) |
460 |
|
|
|
461 |
mmeineke |
626 |
if (rijsq < rlistsq) then |
462 |
mmeineke |
377 |
|
463 |
|
|
nlist = nlist + 1 |
464 |
|
|
|
465 |
|
|
if (nlist > neighborListSize) then |
466 |
|
|
call expandNeighborList(nlocal, listerror) |
467 |
|
|
if (listerror /= 0) then |
468 |
|
|
error = -1 |
469 |
|
|
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
470 |
|
|
return |
471 |
|
|
end if |
472 |
|
|
neighborListSize = size(list) |
473 |
|
|
endif |
474 |
|
|
|
475 |
|
|
list(nlist) = j |
476 |
|
|
|
477 |
mmeineke |
626 |
call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
478 |
|
|
u_l, A, f, t, pot_local) |
479 |
|
|
|
480 |
mmeineke |
377 |
endif |
481 |
|
|
enddo inner |
482 |
|
|
enddo |
483 |
|
|
|
484 |
|
|
point(nrow + 1) = nlist + 1 |
485 |
|
|
|
486 |
|
|
else !! (of update_check) |
487 |
|
|
|
488 |
|
|
! use the list to find the neighbors |
489 |
|
|
do i = 1, nrow |
490 |
|
|
JBEG = POINT(i) |
491 |
|
|
JEND = POINT(i+1) - 1 |
492 |
|
|
! check thiat molecule i has neighbors |
493 |
|
|
if (jbeg .le. jend) then |
494 |
|
|
|
495 |
|
|
do jnab = jbeg, jend |
496 |
|
|
j = list(jnab) |
497 |
|
|
|
498 |
|
|
call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) |
499 |
|
|
call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
500 |
chuckv |
441 |
u_l, A, f, t, pot_local) |
501 |
mmeineke |
377 |
|
502 |
|
|
enddo |
503 |
|
|
endif |
504 |
|
|
enddo |
505 |
|
|
endif |
506 |
|
|
|
507 |
|
|
#else |
508 |
|
|
|
509 |
|
|
if (update_nlist) then |
510 |
chrisfen |
872 |
|
511 |
mmeineke |
377 |
! save current configuration, contruct neighbor list, |
512 |
|
|
! and calculate forces |
513 |
mmeineke |
459 |
call saveNeighborList(natoms, q) |
514 |
mmeineke |
377 |
|
515 |
|
|
neighborListSize = size(list) |
516 |
|
|
|
517 |
|
|
nlist = 0 |
518 |
|
|
|
519 |
|
|
do i = 1, natoms-1 |
520 |
|
|
point(i) = nlist + 1 |
521 |
|
|
|
522 |
|
|
inner: do j = i+1, natoms |
523 |
|
|
|
524 |
chuckv |
388 |
if (skipThisPair(i,j)) cycle inner |
525 |
|
|
|
526 |
mmeineke |
377 |
call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
527 |
|
|
|
528 |
chuckv |
388 |
|
529 |
mmeineke |
626 |
if (rijsq < rlistsq) then |
530 |
mmeineke |
377 |
|
531 |
|
|
nlist = nlist + 1 |
532 |
|
|
|
533 |
|
|
if (nlist > neighborListSize) then |
534 |
|
|
call expandNeighborList(natoms, listerror) |
535 |
|
|
if (listerror /= 0) then |
536 |
|
|
error = -1 |
537 |
|
|
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
538 |
|
|
return |
539 |
|
|
end if |
540 |
|
|
neighborListSize = size(list) |
541 |
|
|
endif |
542 |
|
|
|
543 |
|
|
list(nlist) = j |
544 |
|
|
|
545 |
mmeineke |
626 |
call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
546 |
chuckv |
441 |
u_l, A, f, t, pot) |
547 |
mmeineke |
626 |
|
548 |
mmeineke |
377 |
endif |
549 |
|
|
enddo inner |
550 |
|
|
enddo |
551 |
|
|
|
552 |
|
|
point(natoms) = nlist + 1 |
553 |
|
|
|
554 |
|
|
else !! (update) |
555 |
|
|
|
556 |
|
|
! use the list to find the neighbors |
557 |
|
|
do i = 1, natoms-1 |
558 |
|
|
JBEG = POINT(i) |
559 |
|
|
JEND = POINT(i+1) - 1 |
560 |
|
|
! check thiat molecule i has neighbors |
561 |
|
|
if (jbeg .le. jend) then |
562 |
|
|
|
563 |
|
|
do jnab = jbeg, jend |
564 |
|
|
j = list(jnab) |
565 |
|
|
|
566 |
|
|
call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
567 |
|
|
call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
568 |
chuckv |
441 |
u_l, A, f, t, pot) |
569 |
mmeineke |
377 |
|
570 |
|
|
enddo |
571 |
|
|
endif |
572 |
|
|
enddo |
573 |
|
|
endif |
574 |
|
|
|
575 |
|
|
#endif |
576 |
|
|
|
577 |
|
|
! phew, done with main loop. |
578 |
chuckv |
694 |
|
579 |
|
|
!! Do timing |
580 |
|
|
#ifdef PROFILE |
581 |
|
|
call cpu_time(forceTimeFinal) |
582 |
|
|
forceTime = forceTime + forceTimeFinal - forceTimeInitial |
583 |
|
|
#endif |
584 |
|
|
|
585 |
|
|
|
586 |
mmeineke |
377 |
#ifdef IS_MPI |
587 |
|
|
!!distribute forces |
588 |
chuckv |
438 |
|
589 |
|
|
f_temp = 0.0_dp |
590 |
|
|
call scatter(f_Row,f_temp,plan_row3d) |
591 |
|
|
do i = 1,nlocal |
592 |
|
|
f(1:3,i) = f(1:3,i) + f_temp(1:3,i) |
593 |
|
|
end do |
594 |
|
|
|
595 |
|
|
f_temp = 0.0_dp |
596 |
mmeineke |
377 |
call scatter(f_Col,f_temp,plan_col3d) |
597 |
|
|
do i = 1,nlocal |
598 |
|
|
f(1:3,i) = f(1:3,i) + f_temp(1:3,i) |
599 |
|
|
end do |
600 |
|
|
|
601 |
|
|
if (FF_UsesDirectionalAtoms() .and. SimUsesDirectionalAtoms()) then |
602 |
chuckv |
438 |
t_temp = 0.0_dp |
603 |
|
|
call scatter(t_Row,t_temp,plan_row3d) |
604 |
|
|
do i = 1,nlocal |
605 |
|
|
t(1:3,i) = t(1:3,i) + t_temp(1:3,i) |
606 |
|
|
end do |
607 |
|
|
t_temp = 0.0_dp |
608 |
mmeineke |
377 |
call scatter(t_Col,t_temp,plan_col3d) |
609 |
|
|
|
610 |
|
|
do i = 1,nlocal |
611 |
|
|
t(1:3,i) = t(1:3,i) + t_temp(1:3,i) |
612 |
|
|
end do |
613 |
|
|
endif |
614 |
|
|
|
615 |
|
|
if (do_pot) then |
616 |
|
|
! scatter/gather pot_row into the members of my column |
617 |
|
|
call scatter(pot_Row, pot_Temp, plan_row) |
618 |
chuckv |
439 |
|
619 |
mmeineke |
377 |
! scatter/gather pot_local into all other procs |
620 |
|
|
! add resultant to get total pot |
621 |
|
|
do i = 1, nlocal |
622 |
|
|
pot_local = pot_local + pot_Temp(i) |
623 |
|
|
enddo |
624 |
chuckv |
439 |
|
625 |
|
|
pot_Temp = 0.0_DP |
626 |
mmeineke |
377 |
|
627 |
|
|
call scatter(pot_Col, pot_Temp, plan_col) |
628 |
|
|
do i = 1, nlocal |
629 |
|
|
pot_local = pot_local + pot_Temp(i) |
630 |
|
|
enddo |
631 |
chuckv |
439 |
|
632 |
mmeineke |
377 |
endif |
633 |
|
|
#endif |
634 |
|
|
|
635 |
|
|
if (FF_RequiresPostpairCalc() .and. SimRequiresPostpairCalc()) then |
636 |
|
|
|
637 |
|
|
if (FF_uses_RF .and. SimUsesRF()) then |
638 |
|
|
|
639 |
|
|
#ifdef IS_MPI |
640 |
|
|
call scatter(rf_Row,rf,plan_row3d) |
641 |
|
|
call scatter(rf_Col,rf_Temp,plan_col3d) |
642 |
|
|
do i = 1,nlocal |
643 |
|
|
rf(1:3,i) = rf(1:3,i) + rf_Temp(1:3,i) |
644 |
|
|
end do |
645 |
|
|
#endif |
646 |
|
|
|
647 |
|
|
do i = 1, getNlocal() |
648 |
|
|
|
649 |
|
|
rfpot = 0.0_DP |
650 |
|
|
#ifdef IS_MPI |
651 |
|
|
me_i = atid_row(i) |
652 |
|
|
#else |
653 |
|
|
me_i = atid(i) |
654 |
|
|
#endif |
655 |
|
|
call getElementProperty(atypes, me_i, "is_DP", is_DP_i) |
656 |
|
|
if ( is_DP_i ) then |
657 |
|
|
call getElementProperty(atypes, me_i, "dipole_moment", mu_i) |
658 |
|
|
!! The reaction field needs to include a self contribution |
659 |
|
|
!! to the field: |
660 |
|
|
call accumulate_self_rf(i, mu_i, u_l) |
661 |
|
|
!! Get the reaction field contribution to the |
662 |
|
|
!! potential and torques: |
663 |
|
|
call reaction_field_final(i, mu_i, u_l, rfpot, t, do_pot) |
664 |
|
|
#ifdef IS_MPI |
665 |
|
|
pot_local = pot_local + rfpot |
666 |
|
|
#else |
667 |
|
|
pot = pot + rfpot |
668 |
|
|
|
669 |
|
|
#endif |
670 |
|
|
endif |
671 |
|
|
enddo |
672 |
|
|
endif |
673 |
|
|
endif |
674 |
|
|
|
675 |
|
|
|
676 |
|
|
#ifdef IS_MPI |
677 |
|
|
|
678 |
|
|
if (do_pot) then |
679 |
chuckv |
441 |
pot = pot + pot_local |
680 |
mmeineke |
377 |
!! we assume the c code will do the allreduce to get the total potential |
681 |
|
|
!! we could do it right here if we needed to... |
682 |
|
|
endif |
683 |
|
|
|
684 |
|
|
if (do_stress) then |
685 |
gezelter |
490 |
call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, & |
686 |
mmeineke |
377 |
mpi_comm_world,mpi_err) |
687 |
chuckv |
470 |
call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, & |
688 |
mmeineke |
377 |
mpi_comm_world,mpi_err) |
689 |
|
|
endif |
690 |
|
|
|
691 |
|
|
#else |
692 |
|
|
|
693 |
|
|
if (do_stress) then |
694 |
|
|
tau = tau_Temp |
695 |
|
|
virial = virial_Temp |
696 |
|
|
endif |
697 |
|
|
|
698 |
|
|
#endif |
699 |
chuckv |
694 |
|
700 |
|
|
|
701 |
|
|
endif |
702 |
|
|
|
703 |
|
|
#endif |
704 |
|
|
|
705 |
mmeineke |
377 |
end subroutine do_force_loop |
706 |
|
|
|
707 |
chuckv |
441 |
subroutine do_pair(i, j, rijsq, d, do_pot, do_stress, u_l, A, f, t, pot) |
708 |
mmeineke |
377 |
|
709 |
|
|
real( kind = dp ) :: pot |
710 |
chuckv |
460 |
real( kind = dp ), dimension(3,getNlocal()) :: u_l |
711 |
|
|
real (kind=dp), dimension(9,getNlocal()) :: A |
712 |
|
|
real (kind=dp), dimension(3,getNlocal()) :: f |
713 |
|
|
real (kind=dp), dimension(3,getNlocal()) :: t |
714 |
mmeineke |
377 |
|
715 |
|
|
logical, intent(inout) :: do_pot, do_stress |
716 |
|
|
integer, intent(in) :: i, j |
717 |
|
|
real ( kind = dp ), intent(inout) :: rijsq |
718 |
|
|
real ( kind = dp ) :: r |
719 |
|
|
real ( kind = dp ), intent(inout) :: d(3) |
720 |
|
|
logical :: is_LJ_i, is_LJ_j |
721 |
|
|
logical :: is_DP_i, is_DP_j |
722 |
|
|
logical :: is_GB_i, is_GB_j |
723 |
chuckv |
648 |
logical :: is_EAM_i,is_EAM_j |
724 |
mmeineke |
377 |
logical :: is_Sticky_i, is_Sticky_j |
725 |
|
|
integer :: me_i, me_j |
726 |
|
|
|
727 |
|
|
r = sqrt(rijsq) |
728 |
|
|
|
729 |
|
|
#ifdef IS_MPI |
730 |
gezelter |
490 |
if (tagRow(i) .eq. tagColumn(j)) then |
731 |
|
|
write(0,*) 'do_pair is doing', i , j, tagRow(i), tagColumn(j) |
732 |
|
|
endif |
733 |
mmeineke |
377 |
|
734 |
|
|
me_i = atid_row(i) |
735 |
|
|
me_j = atid_col(j) |
736 |
|
|
|
737 |
|
|
#else |
738 |
|
|
|
739 |
|
|
me_i = atid(i) |
740 |
|
|
me_j = atid(j) |
741 |
|
|
|
742 |
|
|
#endif |
743 |
|
|
|
744 |
|
|
if (FF_uses_LJ .and. SimUsesLJ()) then |
745 |
|
|
call getElementProperty(atypes, me_i, "is_LJ", is_LJ_i) |
746 |
|
|
call getElementProperty(atypes, me_j, "is_LJ", is_LJ_j) |
747 |
|
|
|
748 |
|
|
if ( is_LJ_i .and. is_LJ_j ) & |
749 |
|
|
call do_lj_pair(i, j, d, r, rijsq, pot, f, do_pot, do_stress) |
750 |
|
|
endif |
751 |
|
|
|
752 |
|
|
if (FF_uses_dipoles .and. SimUsesDipoles()) then |
753 |
|
|
call getElementProperty(atypes, me_i, "is_DP", is_DP_i) |
754 |
|
|
call getElementProperty(atypes, me_j, "is_DP", is_DP_j) |
755 |
|
|
|
756 |
|
|
if ( is_DP_i .and. is_DP_j ) then |
757 |
gezelter |
462 |
call do_dipole_pair(i, j, d, r, rijsq, pot, u_l, f, t, & |
758 |
mmeineke |
377 |
do_pot, do_stress) |
759 |
|
|
if (FF_uses_RF .and. SimUsesRF()) then |
760 |
|
|
call accumulate_rf(i, j, r, u_l) |
761 |
|
|
call rf_correct_forces(i, j, d, r, u_l, f, do_stress) |
762 |
|
|
endif |
763 |
|
|
|
764 |
|
|
endif |
765 |
|
|
endif |
766 |
|
|
|
767 |
|
|
if (FF_uses_Sticky .and. SimUsesSticky()) then |
768 |
|
|
|
769 |
|
|
call getElementProperty(atypes, me_i, "is_Sticky", is_Sticky_i) |
770 |
|
|
call getElementProperty(atypes, me_j, "is_Sticky", is_Sticky_j) |
771 |
chuckv |
388 |
|
772 |
mmeineke |
377 |
if ( is_Sticky_i .and. is_Sticky_j ) then |
773 |
|
|
call do_sticky_pair(i, j, d, r, rijsq, A, pot, f, t, & |
774 |
|
|
do_pot, do_stress) |
775 |
|
|
endif |
776 |
|
|
endif |
777 |
|
|
|
778 |
|
|
|
779 |
|
|
if (FF_uses_GB .and. SimUsesGB()) then |
780 |
|
|
|
781 |
tim |
726 |
|
782 |
mmeineke |
377 |
call getElementProperty(atypes, me_i, "is_GB", is_GB_i) |
783 |
|
|
call getElementProperty(atypes, me_j, "is_GB", is_GB_j) |
784 |
|
|
|
785 |
|
|
if ( is_GB_i .and. is_GB_j ) then |
786 |
|
|
call do_gb_pair(i, j, d, r, rijsq, u_l, pot, f, t, & |
787 |
|
|
do_pot, do_stress) |
788 |
|
|
endif |
789 |
|
|
endif |
790 |
|
|
|
791 |
mmeineke |
597 |
|
792 |
chuckv |
648 |
|
793 |
|
|
if (FF_uses_EAM .and. SimUsesEAM()) then |
794 |
|
|
call getElementProperty(atypes, me_i, "is_EAM", is_EAM_i) |
795 |
|
|
call getElementProperty(atypes, me_j, "is_EAM", is_EAM_j) |
796 |
|
|
|
797 |
|
|
if ( is_EAM_i .and. is_EAM_j ) & |
798 |
|
|
call do_eam_pair(i, j, d, r, rijsq, pot, f, do_pot, do_stress) |
799 |
|
|
endif |
800 |
|
|
|
801 |
mmeineke |
597 |
|
802 |
chuckv |
648 |
|
803 |
|
|
|
804 |
mmeineke |
377 |
end subroutine do_pair |
805 |
|
|
|
806 |
|
|
|
807 |
chuckv |
631 |
|
808 |
chuckv |
648 |
subroutine do_prepair(i, j, rijsq, d, do_pot, do_stress, u_l, A, f, t, pot) |
809 |
chuckv |
631 |
real( kind = dp ) :: pot |
810 |
|
|
real( kind = dp ), dimension(3,getNlocal()) :: u_l |
811 |
|
|
real (kind=dp), dimension(9,getNlocal()) :: A |
812 |
|
|
real (kind=dp), dimension(3,getNlocal()) :: f |
813 |
|
|
real (kind=dp), dimension(3,getNlocal()) :: t |
814 |
|
|
|
815 |
|
|
logical, intent(inout) :: do_pot, do_stress |
816 |
|
|
integer, intent(in) :: i, j |
817 |
|
|
real ( kind = dp ), intent(inout) :: rijsq |
818 |
|
|
real ( kind = dp ) :: r |
819 |
|
|
real ( kind = dp ), intent(inout) :: d(3) |
820 |
|
|
|
821 |
|
|
logical :: is_EAM_i, is_EAM_j |
822 |
|
|
|
823 |
|
|
integer :: me_i, me_j |
824 |
|
|
|
825 |
|
|
r = sqrt(rijsq) |
826 |
|
|
|
827 |
chuckv |
669 |
|
828 |
chuckv |
631 |
#ifdef IS_MPI |
829 |
|
|
if (tagRow(i) .eq. tagColumn(j)) then |
830 |
|
|
write(0,*) 'do_pair is doing', i , j, tagRow(i), tagColumn(j) |
831 |
|
|
endif |
832 |
|
|
|
833 |
|
|
me_i = atid_row(i) |
834 |
|
|
me_j = atid_col(j) |
835 |
|
|
|
836 |
|
|
#else |
837 |
|
|
|
838 |
|
|
me_i = atid(i) |
839 |
|
|
me_j = atid(j) |
840 |
|
|
|
841 |
|
|
#endif |
842 |
chuckv |
673 |
|
843 |
chuckv |
631 |
if (FF_uses_EAM .and. SimUsesEAM()) then |
844 |
|
|
call getElementProperty(atypes, me_i, "is_EAM", is_EAM_i) |
845 |
|
|
call getElementProperty(atypes, me_j, "is_EAM", is_EAM_j) |
846 |
|
|
|
847 |
chuckv |
648 |
if ( is_EAM_i .and. is_EAM_j ) & |
848 |
|
|
call calc_EAM_prepair_rho(i, j, d, r, rijsq ) |
849 |
chuckv |
631 |
endif |
850 |
chuckv |
648 |
|
851 |
chuckv |
673 |
end subroutine do_prepair |
852 |
chuckv |
648 |
|
853 |
|
|
|
854 |
|
|
|
855 |
chuckv |
673 |
|
856 |
chuckv |
648 |
subroutine do_preforce(nlocal,pot) |
857 |
|
|
integer :: nlocal |
858 |
|
|
real( kind = dp ) :: pot |
859 |
|
|
|
860 |
chuckv |
669 |
if (FF_uses_EAM .and. SimUsesEAM()) then |
861 |
|
|
call calc_EAM_preforce_Frho(nlocal,pot) |
862 |
|
|
endif |
863 |
chuckv |
648 |
|
864 |
|
|
|
865 |
chuckv |
631 |
end subroutine do_preforce |
866 |
|
|
|
867 |
|
|
|
868 |
mmeineke |
377 |
subroutine get_interatomic_vector(q_i, q_j, d, r_sq) |
869 |
|
|
|
870 |
|
|
real (kind = dp), dimension(3) :: q_i |
871 |
|
|
real (kind = dp), dimension(3) :: q_j |
872 |
|
|
real ( kind = dp ), intent(out) :: r_sq |
873 |
gezelter |
571 |
real( kind = dp ) :: d(3), scaled(3) |
874 |
|
|
integer i |
875 |
|
|
|
876 |
chuckv |
482 |
d(1:3) = q_j(1:3) - q_i(1:3) |
877 |
gezelter |
571 |
|
878 |
mmeineke |
377 |
! Wrap back into periodic box if necessary |
879 |
|
|
if ( SimUsesPBC() ) then |
880 |
mmeineke |
393 |
|
881 |
gezelter |
571 |
if( .not.boxIsOrthorhombic ) then |
882 |
|
|
! calc the scaled coordinates. |
883 |
|
|
|
884 |
mmeineke |
572 |
scaled = matmul(HmatInv, d) |
885 |
gezelter |
571 |
|
886 |
|
|
! wrap the scaled coordinates |
887 |
|
|
|
888 |
mmeineke |
572 |
scaled = scaled - anint(scaled) |
889 |
|
|
|
890 |
gezelter |
571 |
|
891 |
|
|
! calc the wrapped real coordinates from the wrapped scaled |
892 |
|
|
! coordinates |
893 |
|
|
|
894 |
mmeineke |
572 |
d = matmul(Hmat,scaled) |
895 |
gezelter |
571 |
|
896 |
|
|
else |
897 |
|
|
! calc the scaled coordinates. |
898 |
|
|
|
899 |
|
|
do i = 1, 3 |
900 |
|
|
scaled(i) = d(i) * HmatInv(i,i) |
901 |
|
|
|
902 |
|
|
! wrap the scaled coordinates |
903 |
|
|
|
904 |
|
|
scaled(i) = scaled(i) - anint(scaled(i)) |
905 |
|
|
|
906 |
|
|
! calc the wrapped real coordinates from the wrapped scaled |
907 |
|
|
! coordinates |
908 |
|
|
|
909 |
|
|
d(i) = scaled(i)*Hmat(i,i) |
910 |
|
|
enddo |
911 |
|
|
endif |
912 |
mmeineke |
393 |
|
913 |
mmeineke |
377 |
endif |
914 |
gezelter |
571 |
|
915 |
mmeineke |
377 |
r_sq = dot_product(d,d) |
916 |
gezelter |
571 |
|
917 |
mmeineke |
377 |
end subroutine get_interatomic_vector |
918 |
gezelter |
571 |
|
919 |
mmeineke |
377 |
subroutine check_initialization(error) |
920 |
|
|
integer, intent(out) :: error |
921 |
|
|
|
922 |
|
|
error = 0 |
923 |
|
|
! Make sure we are properly initialized. |
924 |
|
|
if (.not. do_forces_initialized) then |
925 |
chuckv |
657 |
write(*,*) "Forces not initialized" |
926 |
mmeineke |
377 |
error = -1 |
927 |
|
|
return |
928 |
|
|
endif |
929 |
|
|
|
930 |
|
|
#ifdef IS_MPI |
931 |
|
|
if (.not. isMPISimSet()) then |
932 |
|
|
write(default_error,*) "ERROR: mpiSimulation has not been initialized!" |
933 |
|
|
error = -1 |
934 |
|
|
return |
935 |
|
|
endif |
936 |
|
|
#endif |
937 |
|
|
|
938 |
|
|
return |
939 |
|
|
end subroutine check_initialization |
940 |
|
|
|
941 |
|
|
|
942 |
|
|
subroutine zero_work_arrays() |
943 |
|
|
|
944 |
|
|
#ifdef IS_MPI |
945 |
|
|
|
946 |
|
|
q_Row = 0.0_dp |
947 |
|
|
q_Col = 0.0_dp |
948 |
|
|
|
949 |
|
|
u_l_Row = 0.0_dp |
950 |
|
|
u_l_Col = 0.0_dp |
951 |
|
|
|
952 |
|
|
A_Row = 0.0_dp |
953 |
|
|
A_Col = 0.0_dp |
954 |
|
|
|
955 |
|
|
f_Row = 0.0_dp |
956 |
|
|
f_Col = 0.0_dp |
957 |
|
|
f_Temp = 0.0_dp |
958 |
|
|
|
959 |
|
|
t_Row = 0.0_dp |
960 |
|
|
t_Col = 0.0_dp |
961 |
|
|
t_Temp = 0.0_dp |
962 |
|
|
|
963 |
|
|
pot_Row = 0.0_dp |
964 |
|
|
pot_Col = 0.0_dp |
965 |
|
|
pot_Temp = 0.0_dp |
966 |
|
|
|
967 |
|
|
rf_Row = 0.0_dp |
968 |
|
|
rf_Col = 0.0_dp |
969 |
|
|
rf_Temp = 0.0_dp |
970 |
|
|
|
971 |
|
|
#endif |
972 |
|
|
|
973 |
chuckv |
673 |
|
974 |
|
|
if (FF_uses_EAM .and. SimUsesEAM()) then |
975 |
|
|
call clean_EAM() |
976 |
|
|
endif |
977 |
|
|
|
978 |
|
|
|
979 |
|
|
|
980 |
|
|
|
981 |
|
|
|
982 |
mmeineke |
377 |
rf = 0.0_dp |
983 |
|
|
tau_Temp = 0.0_dp |
984 |
|
|
virial_Temp = 0.0_dp |
985 |
|
|
end subroutine zero_work_arrays |
986 |
|
|
|
987 |
|
|
function skipThisPair(atom1, atom2) result(skip_it) |
988 |
|
|
integer, intent(in) :: atom1 |
989 |
|
|
integer, intent(in), optional :: atom2 |
990 |
|
|
logical :: skip_it |
991 |
|
|
integer :: unique_id_1, unique_id_2 |
992 |
chuckv |
388 |
integer :: me_i,me_j |
993 |
mmeineke |
377 |
integer :: i |
994 |
|
|
|
995 |
|
|
skip_it = .false. |
996 |
|
|
|
997 |
|
|
!! there are a number of reasons to skip a pair or a particle |
998 |
|
|
!! mostly we do this to exclude atoms who are involved in short |
999 |
|
|
!! range interactions (bonds, bends, torsions), but we also need |
1000 |
|
|
!! to exclude some overcounted interactions that result from |
1001 |
|
|
!! the parallel decomposition |
1002 |
|
|
|
1003 |
|
|
#ifdef IS_MPI |
1004 |
|
|
!! in MPI, we have to look up the unique IDs for each atom |
1005 |
|
|
unique_id_1 = tagRow(atom1) |
1006 |
|
|
#else |
1007 |
|
|
!! in the normal loop, the atom numbers are unique |
1008 |
|
|
unique_id_1 = atom1 |
1009 |
|
|
#endif |
1010 |
chuckv |
388 |
|
1011 |
mmeineke |
377 |
!! We were called with only one atom, so just check the global exclude |
1012 |
|
|
!! list for this atom |
1013 |
|
|
if (.not. present(atom2)) then |
1014 |
|
|
do i = 1, nExcludes_global |
1015 |
|
|
if (excludesGlobal(i) == unique_id_1) then |
1016 |
|
|
skip_it = .true. |
1017 |
|
|
return |
1018 |
|
|
end if |
1019 |
|
|
end do |
1020 |
|
|
return |
1021 |
|
|
end if |
1022 |
|
|
|
1023 |
|
|
#ifdef IS_MPI |
1024 |
|
|
unique_id_2 = tagColumn(atom2) |
1025 |
|
|
#else |
1026 |
|
|
unique_id_2 = atom2 |
1027 |
|
|
#endif |
1028 |
chuckv |
441 |
|
1029 |
mmeineke |
377 |
#ifdef IS_MPI |
1030 |
|
|
!! this situation should only arise in MPI simulations |
1031 |
|
|
if (unique_id_1 == unique_id_2) then |
1032 |
|
|
skip_it = .true. |
1033 |
|
|
return |
1034 |
|
|
end if |
1035 |
|
|
|
1036 |
|
|
!! this prevents us from doing the pair on multiple processors |
1037 |
|
|
if (unique_id_1 < unique_id_2) then |
1038 |
chuckv |
441 |
if (mod(unique_id_1 + unique_id_2,2) == 0) then |
1039 |
|
|
skip_it = .true. |
1040 |
|
|
return |
1041 |
|
|
endif |
1042 |
mmeineke |
377 |
else |
1043 |
chuckv |
441 |
if (mod(unique_id_1 + unique_id_2,2) == 1) then |
1044 |
|
|
skip_it = .true. |
1045 |
|
|
return |
1046 |
|
|
endif |
1047 |
mmeineke |
377 |
endif |
1048 |
|
|
#endif |
1049 |
chuckv |
441 |
|
1050 |
mmeineke |
377 |
!! the rest of these situations can happen in all simulations: |
1051 |
|
|
do i = 1, nExcludes_global |
1052 |
|
|
if ((excludesGlobal(i) == unique_id_1) .or. & |
1053 |
|
|
(excludesGlobal(i) == unique_id_2)) then |
1054 |
|
|
skip_it = .true. |
1055 |
|
|
return |
1056 |
|
|
endif |
1057 |
|
|
enddo |
1058 |
chuckv |
441 |
|
1059 |
mmeineke |
377 |
do i = 1, nExcludes_local |
1060 |
|
|
if (excludesLocal(1,i) == unique_id_1) then |
1061 |
|
|
if (excludesLocal(2,i) == unique_id_2) then |
1062 |
|
|
skip_it = .true. |
1063 |
|
|
return |
1064 |
|
|
endif |
1065 |
|
|
else |
1066 |
|
|
if (excludesLocal(1,i) == unique_id_2) then |
1067 |
|
|
if (excludesLocal(2,i) == unique_id_1) then |
1068 |
|
|
skip_it = .true. |
1069 |
|
|
return |
1070 |
|
|
endif |
1071 |
|
|
endif |
1072 |
|
|
endif |
1073 |
|
|
end do |
1074 |
|
|
|
1075 |
|
|
return |
1076 |
|
|
end function skipThisPair |
1077 |
|
|
|
1078 |
|
|
function FF_UsesDirectionalAtoms() result(doesit) |
1079 |
|
|
logical :: doesit |
1080 |
|
|
doesit = FF_uses_dipoles .or. FF_uses_sticky .or. & |
1081 |
|
|
FF_uses_GB .or. FF_uses_RF |
1082 |
|
|
end function FF_UsesDirectionalAtoms |
1083 |
|
|
|
1084 |
|
|
function FF_RequiresPrepairCalc() result(doesit) |
1085 |
|
|
logical :: doesit |
1086 |
|
|
doesit = FF_uses_EAM |
1087 |
|
|
end function FF_RequiresPrepairCalc |
1088 |
|
|
|
1089 |
|
|
function FF_RequiresPostpairCalc() result(doesit) |
1090 |
|
|
logical :: doesit |
1091 |
|
|
doesit = FF_uses_RF |
1092 |
|
|
end function FF_RequiresPostpairCalc |
1093 |
|
|
|
1094 |
chuckv |
883 |
#ifdef PROFILE |
1095 |
|
|
function getforcetime() return(totalforcetime) |
1096 |
|
|
real(kind=dp) :: totalforcetime |
1097 |
|
|
totalforcetime = forcetime |
1098 |
|
|
end function getforcetime |
1099 |
|
|
#endif |
1100 |
|
|
|
1101 |
chuckv |
673 |
!! This cleans componets of force arrays belonging only to fortran |
1102 |
|
|
|
1103 |
mmeineke |
377 |
end module do_Forces |