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 |
897 |
!! @version $Id: do_Forces.F90,v 1.43 2004-01-05 22:18:52 chuckv Exp $, $Date: 2004-01-05 22:18:52 $, $Name: not supported by cvs2svn $, $Revision: 1.43 $ |
8 |
mmeineke |
377 |
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9 |
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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 |
23 |
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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mmeineke |
891 |
integer :: nLoops |
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chuckv |
694 |
#endif |
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chuckv |
895 |
logical, allocatable :: propertyMapI(:,:) |
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logical, allocatable :: propertyMapJ(:,:) |
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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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118 |
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if (FF_uses_dipoles) then |
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if (FF_uses_RF) then |
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dielect = getDielect() |
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mmeineke |
626 |
call initialize_rf(dielect) |
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mmeineke |
377 |
endif |
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else |
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if (FF_uses_RF) then |
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write(default_error,*) 'Using Reaction Field with no dipoles? Huh?' |
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thisStat = -1 |
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return |
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endif |
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mmeineke |
626 |
endif |
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mmeineke |
377 |
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131 |
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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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149 |
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if (FF_uses_sticky) then |
150 |
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call check_sticky_FF(my_status) |
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if (my_status /= 0) then |
152 |
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thisStat = -1 |
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return |
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end if |
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endif |
156 |
chuckv |
657 |
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157 |
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158 |
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if (FF_uses_EAM) then |
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chuckv |
801 |
call init_EAM_FF(my_status) |
160 |
chuckv |
657 |
if (my_status /= 0) then |
161 |
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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mmeineke |
377 |
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if (FF_uses_GB) then |
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call check_gb_pair_FF(my_status) |
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if (my_status .ne. 0) then |
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thisStat = -1 |
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return |
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endif |
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endif |
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if (FF_uses_GB .and. FF_uses_LJ) then |
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endif |
179 |
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 |
188 |
chuckv |
657 |
|
189 |
mmeineke |
377 |
|
190 |
mmeineke |
626 |
havePolicies = .true. |
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if( haveRlist ) do_forces_initialized = .true. |
192 |
chuckv |
657 |
|
193 |
mmeineke |
377 |
end subroutine init_FF |
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196 |
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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 |
209 |
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real( kind = dp ), dimension(3,getNlocal()) :: t |
210 |
chuckv |
895 |
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211 |
mmeineke |
377 |
!! Stress Tensor |
212 |
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real( kind = dp), dimension(9) :: tau |
213 |
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real ( kind = dp ) :: pot |
214 |
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logical ( kind = 2) :: do_pot_c, do_stress_c |
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logical :: do_pot |
216 |
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logical :: do_stress |
217 |
chuckv |
439 |
#ifdef IS_MPI |
218 |
chuckv |
441 |
real( kind = DP ) :: pot_local |
219 |
mmeineke |
377 |
integer :: nrow |
220 |
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integer :: ncol |
221 |
chuckv |
694 |
integer :: nprocs |
222 |
mmeineke |
377 |
#endif |
223 |
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integer :: nlocal |
224 |
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integer :: natoms |
225 |
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logical :: update_nlist |
226 |
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integer :: i, j, jbeg, jend, jnab |
227 |
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integer :: nlist |
228 |
mmeineke |
626 |
real( kind = DP ) :: rijsq |
229 |
mmeineke |
377 |
real(kind=dp),dimension(3) :: d |
230 |
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real(kind=dp) :: rfpot, mu_i, virial |
231 |
chuckv |
897 |
integer :: me_i, me_j |
232 |
mmeineke |
377 |
logical :: is_dp_i |
233 |
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integer :: neighborListSize |
234 |
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integer :: listerror, error |
235 |
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integer :: localError |
236 |
chuckv |
897 |
integer :: propPack_i, propPack_j |
237 |
mmeineke |
626 |
|
238 |
gezelter |
845 |
real(kind=dp) :: listSkin = 1.0 |
239 |
mmeineke |
377 |
|
240 |
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!! initialize local variables |
241 |
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242 |
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#ifdef IS_MPI |
243 |
chuckv |
441 |
pot_local = 0.0_dp |
244 |
mmeineke |
377 |
nlocal = getNlocal() |
245 |
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nrow = getNrow(plan_row) |
246 |
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ncol = getNcol(plan_col) |
247 |
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#else |
248 |
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nlocal = getNlocal() |
249 |
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natoms = nlocal |
250 |
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#endif |
251 |
chuckv |
669 |
|
252 |
mmeineke |
377 |
call check_initialization(localError) |
253 |
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if ( localError .ne. 0 ) then |
254 |
chuckv |
657 |
call handleError("do_force_loop","Not Initialized") |
255 |
mmeineke |
377 |
error = -1 |
256 |
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return |
257 |
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end if |
258 |
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call zero_work_arrays() |
259 |
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260 |
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do_pot = do_pot_c |
261 |
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do_stress = do_stress_c |
262 |
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263 |
chuckv |
895 |
|
264 |
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#ifdef IS_MPI |
265 |
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if (.not.allocated(propertyMapI)) then |
266 |
chuckv |
897 |
allocate(propertyMapI(5,nrow)) |
267 |
chuckv |
895 |
endif |
268 |
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269 |
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do i = 1, nrow |
270 |
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me_i = atid_row(i) |
271 |
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#else |
272 |
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if (.not.allocated(propertyMapI)) then |
273 |
chuckv |
897 |
allocate(propertyMapI(5,nlocal)) |
274 |
chuckv |
895 |
endif |
275 |
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276 |
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do i = 1, natoms |
277 |
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me_i = atid(i) |
278 |
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#endif |
279 |
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280 |
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propertyMapI(1:5,i) = .false. |
281 |
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282 |
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call getElementProperty(atypes, me_i, "propertyPack", propPack_i) |
283 |
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284 |
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! unpack the properties |
285 |
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286 |
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if (iand(propPack_i, LJ_PROPERTY_MASK) .eq. LJ_PROPERTY_MASK) & |
287 |
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propertyMapI(1, i) = .true. |
288 |
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if (iand(propPack_i, DP_PROPERTY_MASK) .eq. DP_PROPERTY_MASK) & |
289 |
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propertyMapI(2, i) = .true. |
290 |
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if (iand(propPack_i, STICKY_PROPERTY_MASK) .eq. STICKY_PROPERTY_MASK) & |
291 |
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propertyMapI(3, i) = .true. |
292 |
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if (iand(propPack_i, GB_PROPERTY_MASK) .eq. GB_PROPERTY_MASK) & |
293 |
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propertyMapI(4, i) = .true. |
294 |
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if (iand(propPack_i, EAM_PROPERTY_MASK) .eq. EAM_PROPERTY_MASK) & |
295 |
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propertyMapI(5, i) = .true. |
296 |
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297 |
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end do |
298 |
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299 |
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#ifdef IS_MPI |
300 |
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if (.not.allocated(propertyMapJ)) then |
301 |
chuckv |
897 |
allocate(propertyMapJ(5,ncol)) |
302 |
chuckv |
895 |
endif |
303 |
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304 |
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do j = 1, ncol |
305 |
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me_j = atid_col(j) |
306 |
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#else |
307 |
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if (.not.allocated(propertyMapJ)) then |
308 |
chuckv |
897 |
allocate(propertyMapJ(5,nlocal)) |
309 |
chuckv |
895 |
endif |
310 |
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311 |
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do j = 1, natoms |
312 |
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me_j = atid(j) |
313 |
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#endif |
314 |
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315 |
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propertyMapJ(1:5,j) = .false. |
316 |
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317 |
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call getElementProperty(atypes, me_j, "propertyPack", propPack_j) |
318 |
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319 |
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! unpack the properties |
320 |
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321 |
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if (iand(propPack_j, LJ_PROPERTY_MASK) .eq. LJ_PROPERTY_MASK) & |
322 |
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propertyMapJ(1, j) = .true. |
323 |
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if (iand(propPack_j, DP_PROPERTY_MASK) .eq. DP_PROPERTY_MASK) & |
324 |
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propertyMapJ(2, j) = .true. |
325 |
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if (iand(propPack_j, STICKY_PROPERTY_MASK) .eq. STICKY_PROPERTY_MASK) & |
326 |
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propertyMapJ(3, j) = .true. |
327 |
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if (iand(propPack_j, GB_PROPERTY_MASK) .eq. GB_PROPERTY_MASK) & |
328 |
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propertyMapJ(4, j) = .true. |
329 |
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if (iand(propPack_j, EAM_PROPERTY_MASK) .eq. EAM_PROPERTY_MASK) & |
330 |
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propertyMapJ(5, j) = .true. |
331 |
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332 |
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end do |
333 |
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334 |
mmeineke |
377 |
! Gather all information needed by all force loops: |
335 |
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336 |
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#ifdef IS_MPI |
337 |
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338 |
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call gather(q,q_Row,plan_row3d) |
339 |
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call gather(q,q_Col,plan_col3d) |
340 |
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341 |
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if (FF_UsesDirectionalAtoms() .and. SimUsesDirectionalAtoms()) then |
342 |
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call gather(u_l,u_l_Row,plan_row3d) |
343 |
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call gather(u_l,u_l_Col,plan_col3d) |
344 |
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345 |
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call gather(A,A_Row,plan_row_rotation) |
346 |
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call gather(A,A_Col,plan_col_rotation) |
347 |
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endif |
348 |
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349 |
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#endif |
350 |
chuckv |
694 |
|
351 |
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!! Begin force loop timing: |
352 |
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#ifdef PROFILE |
353 |
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call cpu_time(forceTimeInitial) |
354 |
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nloops = nloops + 1 |
355 |
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#endif |
356 |
chuckv |
669 |
|
357 |
mmeineke |
377 |
if (FF_RequiresPrepairCalc() .and. SimRequiresPrepairCalc()) then |
358 |
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!! See if we need to update neighbor lists |
359 |
mmeineke |
626 |
call checkNeighborList(nlocal, q, listSkin, update_nlist) |
360 |
mmeineke |
377 |
!! if_mpi_gather_stuff_for_prepair |
361 |
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!! do_prepair_loop_if_needed |
362 |
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!! if_mpi_scatter_stuff_from_prepair |
363 |
|
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!! if_mpi_gather_stuff_from_prepair_to_main_loop |
364 |
chuckv |
673 |
|
365 |
chuckv |
648 |
!--------------------PREFORCE LOOP----------->>>>>>>>>>>>>>>>>>>>>>>>>>> |
366 |
|
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#ifdef IS_MPI |
367 |
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368 |
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if (update_nlist) then |
369 |
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370 |
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!! save current configuration, construct neighbor list, |
371 |
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!! and calculate forces |
372 |
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call saveNeighborList(nlocal, q) |
373 |
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374 |
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|
neighborListSize = size(list) |
375 |
|
|
nlist = 0 |
376 |
|
|
|
377 |
|
|
do i = 1, nrow |
378 |
|
|
point(i) = nlist + 1 |
379 |
|
|
|
380 |
|
|
prepair_inner: do j = 1, ncol |
381 |
|
|
|
382 |
|
|
if (skipThisPair(i,j)) cycle prepair_inner |
383 |
|
|
|
384 |
|
|
call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) |
385 |
|
|
|
386 |
|
|
if (rijsq < rlistsq) then |
387 |
|
|
|
388 |
|
|
nlist = nlist + 1 |
389 |
|
|
|
390 |
|
|
if (nlist > neighborListSize) then |
391 |
|
|
call expandNeighborList(nlocal, listerror) |
392 |
|
|
if (listerror /= 0) then |
393 |
|
|
error = -1 |
394 |
|
|
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
395 |
|
|
return |
396 |
|
|
end if |
397 |
|
|
neighborListSize = size(list) |
398 |
|
|
endif |
399 |
|
|
|
400 |
|
|
list(nlist) = j |
401 |
|
|
call do_prepair(i, j, rijsq, d, do_pot, do_stress, u_l, A, f, t, pot_local) |
402 |
|
|
endif |
403 |
|
|
enddo prepair_inner |
404 |
|
|
enddo |
405 |
|
|
|
406 |
|
|
point(nrow + 1) = nlist + 1 |
407 |
|
|
|
408 |
|
|
else !! (of update_check) |
409 |
|
|
|
410 |
|
|
! use the list to find the neighbors |
411 |
|
|
do i = 1, nrow |
412 |
|
|
JBEG = POINT(i) |
413 |
|
|
JEND = POINT(i+1) - 1 |
414 |
|
|
! check thiat molecule i has neighbors |
415 |
|
|
if (jbeg .le. jend) then |
416 |
|
|
|
417 |
|
|
do jnab = jbeg, jend |
418 |
|
|
j = list(jnab) |
419 |
|
|
|
420 |
|
|
call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) |
421 |
|
|
call do_prepair(i, j, rijsq, d, do_pot, do_stress, & |
422 |
|
|
u_l, A, f, t, pot_local) |
423 |
|
|
|
424 |
|
|
enddo |
425 |
|
|
endif |
426 |
|
|
enddo |
427 |
|
|
endif |
428 |
|
|
|
429 |
|
|
#else |
430 |
|
|
|
431 |
|
|
if (update_nlist) then |
432 |
|
|
|
433 |
|
|
! save current configuration, contruct neighbor list, |
434 |
|
|
! and calculate forces |
435 |
|
|
call saveNeighborList(natoms, q) |
436 |
|
|
|
437 |
|
|
neighborListSize = size(list) |
438 |
|
|
|
439 |
|
|
nlist = 0 |
440 |
chuckv |
673 |
|
441 |
chuckv |
648 |
do i = 1, natoms-1 |
442 |
|
|
point(i) = nlist + 1 |
443 |
|
|
|
444 |
|
|
prepair_inner: do j = i+1, natoms |
445 |
|
|
|
446 |
|
|
if (skipThisPair(i,j)) cycle prepair_inner |
447 |
|
|
|
448 |
|
|
call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
449 |
|
|
|
450 |
|
|
|
451 |
|
|
if (rijsq < rlistsq) then |
452 |
chuckv |
673 |
|
453 |
|
|
|
454 |
chuckv |
648 |
nlist = nlist + 1 |
455 |
|
|
|
456 |
|
|
if (nlist > neighborListSize) then |
457 |
|
|
call expandNeighborList(natoms, listerror) |
458 |
|
|
if (listerror /= 0) then |
459 |
|
|
error = -1 |
460 |
|
|
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
461 |
|
|
return |
462 |
|
|
end if |
463 |
|
|
neighborListSize = size(list) |
464 |
|
|
endif |
465 |
|
|
|
466 |
|
|
list(nlist) = j |
467 |
|
|
|
468 |
|
|
call do_prepair(i, j, rijsq, d, do_pot, do_stress, & |
469 |
|
|
u_l, A, f, t, pot) |
470 |
|
|
|
471 |
|
|
endif |
472 |
|
|
enddo prepair_inner |
473 |
|
|
enddo |
474 |
|
|
|
475 |
|
|
point(natoms) = nlist + 1 |
476 |
|
|
|
477 |
|
|
else !! (update) |
478 |
chuckv |
673 |
|
479 |
chuckv |
648 |
! use the list to find the neighbors |
480 |
|
|
do i = 1, natoms-1 |
481 |
|
|
JBEG = POINT(i) |
482 |
|
|
JEND = POINT(i+1) - 1 |
483 |
|
|
! check thiat molecule i has neighbors |
484 |
|
|
if (jbeg .le. jend) then |
485 |
|
|
|
486 |
|
|
do jnab = jbeg, jend |
487 |
|
|
j = list(jnab) |
488 |
|
|
|
489 |
|
|
call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
490 |
|
|
call do_prepair(i, j, rijsq, d, do_pot, do_stress, & |
491 |
|
|
u_l, A, f, t, pot) |
492 |
|
|
|
493 |
|
|
enddo |
494 |
|
|
endif |
495 |
|
|
enddo |
496 |
|
|
endif |
497 |
|
|
#endif |
498 |
|
|
!! Do rest of preforce calculations |
499 |
chuckv |
673 |
!! do necessary preforce calculations |
500 |
|
|
call do_preforce(nlocal,pot) |
501 |
|
|
! we have already updated the neighbor list set it to false... |
502 |
|
|
update_nlist = .false. |
503 |
mmeineke |
377 |
else |
504 |
chuckv |
648 |
!! See if we need to update neighbor lists for non pre-pair |
505 |
mmeineke |
626 |
call checkNeighborList(nlocal, q, listSkin, update_nlist) |
506 |
mmeineke |
377 |
endif |
507 |
chuckv |
648 |
|
508 |
|
|
|
509 |
|
|
|
510 |
|
|
|
511 |
|
|
|
512 |
|
|
!---------------------------------MAIN Pair LOOP->>>>>>>>>>>>>>>>>>>>>>>>>>>> |
513 |
|
|
|
514 |
|
|
|
515 |
|
|
|
516 |
|
|
|
517 |
|
|
|
518 |
mmeineke |
377 |
#ifdef IS_MPI |
519 |
|
|
|
520 |
|
|
if (update_nlist) then |
521 |
|
|
!! save current configuration, construct neighbor list, |
522 |
|
|
!! and calculate forces |
523 |
mmeineke |
459 |
call saveNeighborList(nlocal, q) |
524 |
mmeineke |
377 |
|
525 |
|
|
neighborListSize = size(list) |
526 |
|
|
nlist = 0 |
527 |
|
|
|
528 |
|
|
do i = 1, nrow |
529 |
chuckv |
895 |
|
530 |
mmeineke |
377 |
point(i) = nlist + 1 |
531 |
|
|
|
532 |
|
|
inner: do j = 1, ncol |
533 |
|
|
|
534 |
|
|
if (skipThisPair(i,j)) cycle inner |
535 |
|
|
|
536 |
|
|
call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) |
537 |
|
|
|
538 |
mmeineke |
626 |
if (rijsq < rlistsq) then |
539 |
mmeineke |
377 |
|
540 |
|
|
nlist = nlist + 1 |
541 |
|
|
|
542 |
|
|
if (nlist > neighborListSize) then |
543 |
|
|
call expandNeighborList(nlocal, listerror) |
544 |
|
|
if (listerror /= 0) then |
545 |
|
|
error = -1 |
546 |
|
|
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
547 |
|
|
return |
548 |
|
|
end if |
549 |
|
|
neighborListSize = size(list) |
550 |
|
|
endif |
551 |
|
|
|
552 |
|
|
list(nlist) = j |
553 |
|
|
|
554 |
mmeineke |
626 |
call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
555 |
|
|
u_l, A, f, t, pot_local) |
556 |
|
|
|
557 |
mmeineke |
377 |
endif |
558 |
|
|
enddo inner |
559 |
|
|
enddo |
560 |
|
|
|
561 |
|
|
point(nrow + 1) = nlist + 1 |
562 |
|
|
|
563 |
|
|
else !! (of update_check) |
564 |
|
|
|
565 |
|
|
! use the list to find the neighbors |
566 |
|
|
do i = 1, nrow |
567 |
|
|
JBEG = POINT(i) |
568 |
|
|
JEND = POINT(i+1) - 1 |
569 |
|
|
! check thiat molecule i has neighbors |
570 |
|
|
if (jbeg .le. jend) then |
571 |
|
|
|
572 |
|
|
do jnab = jbeg, jend |
573 |
|
|
j = list(jnab) |
574 |
|
|
|
575 |
|
|
call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) |
576 |
|
|
call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
577 |
chuckv |
441 |
u_l, A, f, t, pot_local) |
578 |
mmeineke |
377 |
|
579 |
|
|
enddo |
580 |
|
|
endif |
581 |
|
|
enddo |
582 |
|
|
endif |
583 |
|
|
|
584 |
|
|
#else |
585 |
|
|
|
586 |
|
|
if (update_nlist) then |
587 |
chrisfen |
872 |
|
588 |
mmeineke |
377 |
! save current configuration, contruct neighbor list, |
589 |
|
|
! and calculate forces |
590 |
mmeineke |
459 |
call saveNeighborList(natoms, q) |
591 |
mmeineke |
377 |
|
592 |
|
|
neighborListSize = size(list) |
593 |
|
|
|
594 |
|
|
nlist = 0 |
595 |
|
|
|
596 |
|
|
do i = 1, natoms-1 |
597 |
|
|
point(i) = nlist + 1 |
598 |
|
|
|
599 |
|
|
inner: do j = i+1, natoms |
600 |
|
|
|
601 |
chuckv |
388 |
if (skipThisPair(i,j)) cycle inner |
602 |
|
|
|
603 |
mmeineke |
377 |
call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
604 |
|
|
|
605 |
chuckv |
388 |
|
606 |
mmeineke |
626 |
if (rijsq < rlistsq) then |
607 |
mmeineke |
377 |
|
608 |
|
|
nlist = nlist + 1 |
609 |
|
|
|
610 |
|
|
if (nlist > neighborListSize) then |
611 |
|
|
call expandNeighborList(natoms, listerror) |
612 |
|
|
if (listerror /= 0) then |
613 |
|
|
error = -1 |
614 |
|
|
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
615 |
|
|
return |
616 |
|
|
end if |
617 |
|
|
neighborListSize = size(list) |
618 |
|
|
endif |
619 |
|
|
|
620 |
|
|
list(nlist) = j |
621 |
|
|
|
622 |
mmeineke |
626 |
call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
623 |
chuckv |
441 |
u_l, A, f, t, pot) |
624 |
mmeineke |
626 |
|
625 |
mmeineke |
377 |
endif |
626 |
|
|
enddo inner |
627 |
|
|
enddo |
628 |
|
|
|
629 |
|
|
point(natoms) = nlist + 1 |
630 |
|
|
|
631 |
|
|
else !! (update) |
632 |
|
|
|
633 |
|
|
! use the list to find the neighbors |
634 |
|
|
do i = 1, natoms-1 |
635 |
|
|
JBEG = POINT(i) |
636 |
|
|
JEND = POINT(i+1) - 1 |
637 |
|
|
! check thiat molecule i has neighbors |
638 |
|
|
if (jbeg .le. jend) then |
639 |
|
|
|
640 |
|
|
do jnab = jbeg, jend |
641 |
|
|
j = list(jnab) |
642 |
|
|
|
643 |
|
|
call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
644 |
|
|
call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
645 |
chuckv |
441 |
u_l, A, f, t, pot) |
646 |
mmeineke |
377 |
|
647 |
|
|
enddo |
648 |
|
|
endif |
649 |
|
|
enddo |
650 |
|
|
endif |
651 |
|
|
|
652 |
|
|
#endif |
653 |
|
|
|
654 |
|
|
! phew, done with main loop. |
655 |
chuckv |
694 |
|
656 |
|
|
!! Do timing |
657 |
|
|
#ifdef PROFILE |
658 |
|
|
call cpu_time(forceTimeFinal) |
659 |
|
|
forceTime = forceTime + forceTimeFinal - forceTimeInitial |
660 |
|
|
#endif |
661 |
|
|
|
662 |
|
|
|
663 |
mmeineke |
377 |
#ifdef IS_MPI |
664 |
|
|
!!distribute forces |
665 |
chuckv |
438 |
|
666 |
|
|
f_temp = 0.0_dp |
667 |
|
|
call scatter(f_Row,f_temp,plan_row3d) |
668 |
|
|
do i = 1,nlocal |
669 |
|
|
f(1:3,i) = f(1:3,i) + f_temp(1:3,i) |
670 |
|
|
end do |
671 |
|
|
|
672 |
|
|
f_temp = 0.0_dp |
673 |
mmeineke |
377 |
call scatter(f_Col,f_temp,plan_col3d) |
674 |
|
|
do i = 1,nlocal |
675 |
|
|
f(1:3,i) = f(1:3,i) + f_temp(1:3,i) |
676 |
|
|
end do |
677 |
|
|
|
678 |
|
|
if (FF_UsesDirectionalAtoms() .and. SimUsesDirectionalAtoms()) then |
679 |
chuckv |
438 |
t_temp = 0.0_dp |
680 |
|
|
call scatter(t_Row,t_temp,plan_row3d) |
681 |
|
|
do i = 1,nlocal |
682 |
|
|
t(1:3,i) = t(1:3,i) + t_temp(1:3,i) |
683 |
|
|
end do |
684 |
|
|
t_temp = 0.0_dp |
685 |
mmeineke |
377 |
call scatter(t_Col,t_temp,plan_col3d) |
686 |
|
|
|
687 |
|
|
do i = 1,nlocal |
688 |
|
|
t(1:3,i) = t(1:3,i) + t_temp(1:3,i) |
689 |
|
|
end do |
690 |
|
|
endif |
691 |
|
|
|
692 |
|
|
if (do_pot) then |
693 |
|
|
! scatter/gather pot_row into the members of my column |
694 |
|
|
call scatter(pot_Row, pot_Temp, plan_row) |
695 |
chuckv |
439 |
|
696 |
mmeineke |
377 |
! scatter/gather pot_local into all other procs |
697 |
|
|
! add resultant to get total pot |
698 |
|
|
do i = 1, nlocal |
699 |
|
|
pot_local = pot_local + pot_Temp(i) |
700 |
|
|
enddo |
701 |
chuckv |
439 |
|
702 |
|
|
pot_Temp = 0.0_DP |
703 |
mmeineke |
377 |
|
704 |
|
|
call scatter(pot_Col, pot_Temp, plan_col) |
705 |
|
|
do i = 1, nlocal |
706 |
|
|
pot_local = pot_local + pot_Temp(i) |
707 |
|
|
enddo |
708 |
chuckv |
439 |
|
709 |
mmeineke |
377 |
endif |
710 |
|
|
#endif |
711 |
|
|
|
712 |
|
|
if (FF_RequiresPostpairCalc() .and. SimRequiresPostpairCalc()) then |
713 |
|
|
|
714 |
|
|
if (FF_uses_RF .and. SimUsesRF()) then |
715 |
|
|
|
716 |
|
|
#ifdef IS_MPI |
717 |
|
|
call scatter(rf_Row,rf,plan_row3d) |
718 |
|
|
call scatter(rf_Col,rf_Temp,plan_col3d) |
719 |
|
|
do i = 1,nlocal |
720 |
|
|
rf(1:3,i) = rf(1:3,i) + rf_Temp(1:3,i) |
721 |
|
|
end do |
722 |
|
|
#endif |
723 |
|
|
|
724 |
|
|
do i = 1, getNlocal() |
725 |
|
|
|
726 |
|
|
rfpot = 0.0_DP |
727 |
|
|
#ifdef IS_MPI |
728 |
|
|
me_i = atid_row(i) |
729 |
|
|
#else |
730 |
|
|
me_i = atid(i) |
731 |
|
|
#endif |
732 |
|
|
call getElementProperty(atypes, me_i, "is_DP", is_DP_i) |
733 |
|
|
if ( is_DP_i ) then |
734 |
|
|
call getElementProperty(atypes, me_i, "dipole_moment", mu_i) |
735 |
|
|
!! The reaction field needs to include a self contribution |
736 |
|
|
!! to the field: |
737 |
|
|
call accumulate_self_rf(i, mu_i, u_l) |
738 |
|
|
!! Get the reaction field contribution to the |
739 |
|
|
!! potential and torques: |
740 |
|
|
call reaction_field_final(i, mu_i, u_l, rfpot, t, do_pot) |
741 |
|
|
#ifdef IS_MPI |
742 |
|
|
pot_local = pot_local + rfpot |
743 |
|
|
#else |
744 |
|
|
pot = pot + rfpot |
745 |
|
|
|
746 |
|
|
#endif |
747 |
|
|
endif |
748 |
|
|
enddo |
749 |
|
|
endif |
750 |
|
|
endif |
751 |
|
|
|
752 |
|
|
|
753 |
|
|
#ifdef IS_MPI |
754 |
|
|
|
755 |
|
|
if (do_pot) then |
756 |
chuckv |
441 |
pot = pot + pot_local |
757 |
mmeineke |
377 |
!! we assume the c code will do the allreduce to get the total potential |
758 |
|
|
!! we could do it right here if we needed to... |
759 |
|
|
endif |
760 |
|
|
|
761 |
|
|
if (do_stress) then |
762 |
gezelter |
490 |
call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, & |
763 |
mmeineke |
377 |
mpi_comm_world,mpi_err) |
764 |
chuckv |
470 |
call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, & |
765 |
mmeineke |
377 |
mpi_comm_world,mpi_err) |
766 |
|
|
endif |
767 |
|
|
|
768 |
|
|
#else |
769 |
|
|
|
770 |
|
|
if (do_stress) then |
771 |
|
|
tau = tau_Temp |
772 |
|
|
virial = virial_Temp |
773 |
|
|
endif |
774 |
mmeineke |
887 |
|
775 |
mmeineke |
377 |
#endif |
776 |
mmeineke |
887 |
|
777 |
|
|
|
778 |
|
|
|
779 |
mmeineke |
377 |
end subroutine do_force_loop |
780 |
|
|
|
781 |
chuckv |
441 |
subroutine do_pair(i, j, rijsq, d, do_pot, do_stress, u_l, A, f, t, pot) |
782 |
mmeineke |
377 |
|
783 |
|
|
real( kind = dp ) :: pot |
784 |
chuckv |
460 |
real( kind = dp ), dimension(3,getNlocal()) :: u_l |
785 |
|
|
real (kind=dp), dimension(9,getNlocal()) :: A |
786 |
|
|
real (kind=dp), dimension(3,getNlocal()) :: f |
787 |
|
|
real (kind=dp), dimension(3,getNlocal()) :: t |
788 |
mmeineke |
377 |
|
789 |
|
|
logical, intent(inout) :: do_pot, do_stress |
790 |
|
|
integer, intent(in) :: i, j |
791 |
|
|
real ( kind = dp ), intent(inout) :: rijsq |
792 |
|
|
real ( kind = dp ) :: r |
793 |
|
|
real ( kind = dp ), intent(inout) :: d(3) |
794 |
|
|
logical :: is_LJ_i, is_LJ_j |
795 |
|
|
logical :: is_DP_i, is_DP_j |
796 |
|
|
logical :: is_GB_i, is_GB_j |
797 |
chuckv |
648 |
logical :: is_EAM_i,is_EAM_j |
798 |
mmeineke |
377 |
logical :: is_Sticky_i, is_Sticky_j |
799 |
|
|
integer :: me_i, me_j |
800 |
chuckv |
894 |
integer :: propPack_i |
801 |
|
|
integer :: propPack_j |
802 |
mmeineke |
377 |
r = sqrt(rijsq) |
803 |
|
|
|
804 |
|
|
#ifdef IS_MPI |
805 |
gezelter |
490 |
if (tagRow(i) .eq. tagColumn(j)) then |
806 |
|
|
write(0,*) 'do_pair is doing', i , j, tagRow(i), tagColumn(j) |
807 |
|
|
endif |
808 |
mmeineke |
377 |
|
809 |
|
|
me_i = atid_row(i) |
810 |
|
|
me_j = atid_col(j) |
811 |
|
|
|
812 |
|
|
#else |
813 |
|
|
|
814 |
|
|
me_i = atid(i) |
815 |
|
|
me_j = atid(j) |
816 |
|
|
|
817 |
|
|
#endif |
818 |
chuckv |
894 |
|
819 |
mmeineke |
377 |
if (FF_uses_LJ .and. SimUsesLJ()) then |
820 |
|
|
|
821 |
chuckv |
895 |
if ( propertyMapI(1, me_i) .and. propertyMapJ(1, me_j) ) & |
822 |
mmeineke |
377 |
call do_lj_pair(i, j, d, r, rijsq, pot, f, do_pot, do_stress) |
823 |
chuckv |
894 |
|
824 |
mmeineke |
377 |
endif |
825 |
|
|
|
826 |
|
|
if (FF_uses_dipoles .and. SimUsesDipoles()) then |
827 |
|
|
|
828 |
chuckv |
895 |
if ( propertyMapI(2, me_i) .and. propertyMapJ(2, me_j)) then |
829 |
gezelter |
462 |
call do_dipole_pair(i, j, d, r, rijsq, pot, u_l, f, t, & |
830 |
mmeineke |
377 |
do_pot, do_stress) |
831 |
|
|
if (FF_uses_RF .and. SimUsesRF()) then |
832 |
|
|
call accumulate_rf(i, j, r, u_l) |
833 |
|
|
call rf_correct_forces(i, j, d, r, u_l, f, do_stress) |
834 |
|
|
endif |
835 |
|
|
|
836 |
|
|
endif |
837 |
|
|
endif |
838 |
|
|
|
839 |
|
|
if (FF_uses_Sticky .and. SimUsesSticky()) then |
840 |
|
|
|
841 |
chuckv |
895 |
if ( propertyMapI(3, me_i) .and. propertyMapJ(3, me_j)) then |
842 |
mmeineke |
377 |
call do_sticky_pair(i, j, d, r, rijsq, A, pot, f, t, & |
843 |
|
|
do_pot, do_stress) |
844 |
|
|
endif |
845 |
|
|
endif |
846 |
|
|
|
847 |
|
|
|
848 |
|
|
if (FF_uses_GB .and. SimUsesGB()) then |
849 |
|
|
|
850 |
chuckv |
895 |
if ( propertyMapI(4, me_i) .and. propertyMapJ(4, me_j)) then |
851 |
mmeineke |
377 |
call do_gb_pair(i, j, d, r, rijsq, u_l, pot, f, t, & |
852 |
|
|
do_pot, do_stress) |
853 |
|
|
endif |
854 |
chuckv |
894 |
|
855 |
mmeineke |
377 |
endif |
856 |
|
|
|
857 |
mmeineke |
597 |
|
858 |
chuckv |
648 |
|
859 |
|
|
if (FF_uses_EAM .and. SimUsesEAM()) then |
860 |
|
|
|
861 |
chuckv |
895 |
if ( propertyMapI(5, me_i) .and. propertyMapJ(5, me_j)) then |
862 |
|
|
call do_eam_pair(i, j, d, r, rijsq, pot, f, do_pot, do_stress) |
863 |
|
|
endif |
864 |
chuckv |
894 |
|
865 |
chuckv |
648 |
endif |
866 |
mmeineke |
597 |
|
867 |
mmeineke |
377 |
end subroutine do_pair |
868 |
|
|
|
869 |
|
|
|
870 |
chuckv |
631 |
|
871 |
chuckv |
648 |
subroutine do_prepair(i, j, rijsq, d, do_pot, do_stress, u_l, A, f, t, pot) |
872 |
chuckv |
631 |
real( kind = dp ) :: pot |
873 |
|
|
real( kind = dp ), dimension(3,getNlocal()) :: u_l |
874 |
|
|
real (kind=dp), dimension(9,getNlocal()) :: A |
875 |
|
|
real (kind=dp), dimension(3,getNlocal()) :: f |
876 |
|
|
real (kind=dp), dimension(3,getNlocal()) :: t |
877 |
|
|
|
878 |
|
|
logical, intent(inout) :: do_pot, do_stress |
879 |
|
|
integer, intent(in) :: i, j |
880 |
|
|
real ( kind = dp ), intent(inout) :: rijsq |
881 |
|
|
real ( kind = dp ) :: r |
882 |
|
|
real ( kind = dp ), intent(inout) :: d(3) |
883 |
|
|
|
884 |
|
|
logical :: is_EAM_i, is_EAM_j |
885 |
|
|
|
886 |
|
|
integer :: me_i, me_j |
887 |
|
|
|
888 |
|
|
r = sqrt(rijsq) |
889 |
|
|
|
890 |
chuckv |
669 |
|
891 |
chuckv |
631 |
#ifdef IS_MPI |
892 |
|
|
if (tagRow(i) .eq. tagColumn(j)) then |
893 |
|
|
write(0,*) 'do_pair is doing', i , j, tagRow(i), tagColumn(j) |
894 |
|
|
endif |
895 |
|
|
|
896 |
|
|
me_i = atid_row(i) |
897 |
|
|
me_j = atid_col(j) |
898 |
|
|
|
899 |
|
|
#else |
900 |
|
|
|
901 |
|
|
me_i = atid(i) |
902 |
|
|
me_j = atid(j) |
903 |
|
|
|
904 |
|
|
#endif |
905 |
chuckv |
673 |
|
906 |
chuckv |
631 |
if (FF_uses_EAM .and. SimUsesEAM()) then |
907 |
|
|
call getElementProperty(atypes, me_i, "is_EAM", is_EAM_i) |
908 |
|
|
call getElementProperty(atypes, me_j, "is_EAM", is_EAM_j) |
909 |
|
|
|
910 |
chuckv |
648 |
if ( is_EAM_i .and. is_EAM_j ) & |
911 |
|
|
call calc_EAM_prepair_rho(i, j, d, r, rijsq ) |
912 |
chuckv |
631 |
endif |
913 |
chuckv |
648 |
|
914 |
chuckv |
673 |
end subroutine do_prepair |
915 |
chuckv |
648 |
|
916 |
|
|
|
917 |
|
|
|
918 |
chuckv |
673 |
|
919 |
chuckv |
648 |
subroutine do_preforce(nlocal,pot) |
920 |
|
|
integer :: nlocal |
921 |
|
|
real( kind = dp ) :: pot |
922 |
|
|
|
923 |
chuckv |
669 |
if (FF_uses_EAM .and. SimUsesEAM()) then |
924 |
|
|
call calc_EAM_preforce_Frho(nlocal,pot) |
925 |
|
|
endif |
926 |
chuckv |
648 |
|
927 |
|
|
|
928 |
chuckv |
631 |
end subroutine do_preforce |
929 |
|
|
|
930 |
|
|
|
931 |
mmeineke |
377 |
subroutine get_interatomic_vector(q_i, q_j, d, r_sq) |
932 |
|
|
|
933 |
|
|
real (kind = dp), dimension(3) :: q_i |
934 |
|
|
real (kind = dp), dimension(3) :: q_j |
935 |
|
|
real ( kind = dp ), intent(out) :: r_sq |
936 |
gezelter |
571 |
real( kind = dp ) :: d(3), scaled(3) |
937 |
|
|
integer i |
938 |
|
|
|
939 |
chuckv |
482 |
d(1:3) = q_j(1:3) - q_i(1:3) |
940 |
gezelter |
571 |
|
941 |
mmeineke |
377 |
! Wrap back into periodic box if necessary |
942 |
|
|
if ( SimUsesPBC() ) then |
943 |
mmeineke |
393 |
|
944 |
gezelter |
571 |
if( .not.boxIsOrthorhombic ) then |
945 |
|
|
! calc the scaled coordinates. |
946 |
|
|
|
947 |
mmeineke |
572 |
scaled = matmul(HmatInv, d) |
948 |
gezelter |
571 |
|
949 |
|
|
! wrap the scaled coordinates |
950 |
|
|
|
951 |
mmeineke |
572 |
scaled = scaled - anint(scaled) |
952 |
|
|
|
953 |
gezelter |
571 |
|
954 |
|
|
! calc the wrapped real coordinates from the wrapped scaled |
955 |
|
|
! coordinates |
956 |
|
|
|
957 |
mmeineke |
572 |
d = matmul(Hmat,scaled) |
958 |
gezelter |
571 |
|
959 |
|
|
else |
960 |
|
|
! calc the scaled coordinates. |
961 |
|
|
|
962 |
|
|
do i = 1, 3 |
963 |
|
|
scaled(i) = d(i) * HmatInv(i,i) |
964 |
|
|
|
965 |
|
|
! wrap the scaled coordinates |
966 |
|
|
|
967 |
|
|
scaled(i) = scaled(i) - anint(scaled(i)) |
968 |
|
|
|
969 |
|
|
! calc the wrapped real coordinates from the wrapped scaled |
970 |
|
|
! coordinates |
971 |
|
|
|
972 |
|
|
d(i) = scaled(i)*Hmat(i,i) |
973 |
|
|
enddo |
974 |
|
|
endif |
975 |
mmeineke |
393 |
|
976 |
mmeineke |
377 |
endif |
977 |
gezelter |
571 |
|
978 |
mmeineke |
377 |
r_sq = dot_product(d,d) |
979 |
gezelter |
571 |
|
980 |
mmeineke |
377 |
end subroutine get_interatomic_vector |
981 |
gezelter |
571 |
|
982 |
mmeineke |
377 |
subroutine check_initialization(error) |
983 |
|
|
integer, intent(out) :: error |
984 |
|
|
|
985 |
|
|
error = 0 |
986 |
|
|
! Make sure we are properly initialized. |
987 |
|
|
if (.not. do_forces_initialized) then |
988 |
chuckv |
657 |
write(*,*) "Forces not initialized" |
989 |
mmeineke |
377 |
error = -1 |
990 |
|
|
return |
991 |
|
|
endif |
992 |
|
|
|
993 |
|
|
#ifdef IS_MPI |
994 |
|
|
if (.not. isMPISimSet()) then |
995 |
|
|
write(default_error,*) "ERROR: mpiSimulation has not been initialized!" |
996 |
|
|
error = -1 |
997 |
|
|
return |
998 |
|
|
endif |
999 |
|
|
#endif |
1000 |
|
|
|
1001 |
|
|
return |
1002 |
|
|
end subroutine check_initialization |
1003 |
|
|
|
1004 |
|
|
|
1005 |
|
|
subroutine zero_work_arrays() |
1006 |
|
|
|
1007 |
|
|
#ifdef IS_MPI |
1008 |
|
|
|
1009 |
|
|
q_Row = 0.0_dp |
1010 |
|
|
q_Col = 0.0_dp |
1011 |
|
|
|
1012 |
|
|
u_l_Row = 0.0_dp |
1013 |
|
|
u_l_Col = 0.0_dp |
1014 |
|
|
|
1015 |
|
|
A_Row = 0.0_dp |
1016 |
|
|
A_Col = 0.0_dp |
1017 |
|
|
|
1018 |
|
|
f_Row = 0.0_dp |
1019 |
|
|
f_Col = 0.0_dp |
1020 |
|
|
f_Temp = 0.0_dp |
1021 |
|
|
|
1022 |
|
|
t_Row = 0.0_dp |
1023 |
|
|
t_Col = 0.0_dp |
1024 |
|
|
t_Temp = 0.0_dp |
1025 |
|
|
|
1026 |
|
|
pot_Row = 0.0_dp |
1027 |
|
|
pot_Col = 0.0_dp |
1028 |
|
|
pot_Temp = 0.0_dp |
1029 |
|
|
|
1030 |
|
|
rf_Row = 0.0_dp |
1031 |
|
|
rf_Col = 0.0_dp |
1032 |
|
|
rf_Temp = 0.0_dp |
1033 |
|
|
|
1034 |
|
|
#endif |
1035 |
|
|
|
1036 |
chuckv |
673 |
|
1037 |
|
|
if (FF_uses_EAM .and. SimUsesEAM()) then |
1038 |
|
|
call clean_EAM() |
1039 |
|
|
endif |
1040 |
|
|
|
1041 |
|
|
|
1042 |
|
|
|
1043 |
|
|
|
1044 |
|
|
|
1045 |
mmeineke |
377 |
rf = 0.0_dp |
1046 |
|
|
tau_Temp = 0.0_dp |
1047 |
|
|
virial_Temp = 0.0_dp |
1048 |
|
|
end subroutine zero_work_arrays |
1049 |
|
|
|
1050 |
|
|
function skipThisPair(atom1, atom2) result(skip_it) |
1051 |
|
|
integer, intent(in) :: atom1 |
1052 |
|
|
integer, intent(in), optional :: atom2 |
1053 |
|
|
logical :: skip_it |
1054 |
|
|
integer :: unique_id_1, unique_id_2 |
1055 |
chuckv |
388 |
integer :: me_i,me_j |
1056 |
mmeineke |
377 |
integer :: i |
1057 |
|
|
|
1058 |
|
|
skip_it = .false. |
1059 |
|
|
|
1060 |
|
|
!! there are a number of reasons to skip a pair or a particle |
1061 |
|
|
!! mostly we do this to exclude atoms who are involved in short |
1062 |
|
|
!! range interactions (bonds, bends, torsions), but we also need |
1063 |
|
|
!! to exclude some overcounted interactions that result from |
1064 |
|
|
!! the parallel decomposition |
1065 |
|
|
|
1066 |
|
|
#ifdef IS_MPI |
1067 |
|
|
!! in MPI, we have to look up the unique IDs for each atom |
1068 |
|
|
unique_id_1 = tagRow(atom1) |
1069 |
|
|
#else |
1070 |
|
|
!! in the normal loop, the atom numbers are unique |
1071 |
|
|
unique_id_1 = atom1 |
1072 |
|
|
#endif |
1073 |
chuckv |
388 |
|
1074 |
mmeineke |
377 |
!! We were called with only one atom, so just check the global exclude |
1075 |
|
|
!! list for this atom |
1076 |
|
|
if (.not. present(atom2)) then |
1077 |
|
|
do i = 1, nExcludes_global |
1078 |
|
|
if (excludesGlobal(i) == unique_id_1) then |
1079 |
|
|
skip_it = .true. |
1080 |
|
|
return |
1081 |
|
|
end if |
1082 |
|
|
end do |
1083 |
|
|
return |
1084 |
|
|
end if |
1085 |
|
|
|
1086 |
|
|
#ifdef IS_MPI |
1087 |
|
|
unique_id_2 = tagColumn(atom2) |
1088 |
|
|
#else |
1089 |
|
|
unique_id_2 = atom2 |
1090 |
|
|
#endif |
1091 |
chuckv |
441 |
|
1092 |
mmeineke |
377 |
#ifdef IS_MPI |
1093 |
|
|
!! this situation should only arise in MPI simulations |
1094 |
|
|
if (unique_id_1 == unique_id_2) then |
1095 |
|
|
skip_it = .true. |
1096 |
|
|
return |
1097 |
|
|
end if |
1098 |
|
|
|
1099 |
|
|
!! this prevents us from doing the pair on multiple processors |
1100 |
|
|
if (unique_id_1 < unique_id_2) then |
1101 |
chuckv |
441 |
if (mod(unique_id_1 + unique_id_2,2) == 0) then |
1102 |
|
|
skip_it = .true. |
1103 |
|
|
return |
1104 |
|
|
endif |
1105 |
mmeineke |
377 |
else |
1106 |
chuckv |
441 |
if (mod(unique_id_1 + unique_id_2,2) == 1) then |
1107 |
|
|
skip_it = .true. |
1108 |
|
|
return |
1109 |
|
|
endif |
1110 |
mmeineke |
377 |
endif |
1111 |
|
|
#endif |
1112 |
chuckv |
441 |
|
1113 |
mmeineke |
377 |
!! the rest of these situations can happen in all simulations: |
1114 |
|
|
do i = 1, nExcludes_global |
1115 |
|
|
if ((excludesGlobal(i) == unique_id_1) .or. & |
1116 |
|
|
(excludesGlobal(i) == unique_id_2)) then |
1117 |
|
|
skip_it = .true. |
1118 |
|
|
return |
1119 |
|
|
endif |
1120 |
|
|
enddo |
1121 |
chuckv |
441 |
|
1122 |
mmeineke |
377 |
do i = 1, nExcludes_local |
1123 |
|
|
if (excludesLocal(1,i) == unique_id_1) then |
1124 |
|
|
if (excludesLocal(2,i) == unique_id_2) then |
1125 |
|
|
skip_it = .true. |
1126 |
|
|
return |
1127 |
|
|
endif |
1128 |
|
|
else |
1129 |
|
|
if (excludesLocal(1,i) == unique_id_2) then |
1130 |
|
|
if (excludesLocal(2,i) == unique_id_1) then |
1131 |
|
|
skip_it = .true. |
1132 |
|
|
return |
1133 |
|
|
endif |
1134 |
|
|
endif |
1135 |
|
|
endif |
1136 |
|
|
end do |
1137 |
|
|
|
1138 |
|
|
return |
1139 |
|
|
end function skipThisPair |
1140 |
|
|
|
1141 |
|
|
function FF_UsesDirectionalAtoms() result(doesit) |
1142 |
|
|
logical :: doesit |
1143 |
|
|
doesit = FF_uses_dipoles .or. FF_uses_sticky .or. & |
1144 |
|
|
FF_uses_GB .or. FF_uses_RF |
1145 |
|
|
end function FF_UsesDirectionalAtoms |
1146 |
|
|
|
1147 |
|
|
function FF_RequiresPrepairCalc() result(doesit) |
1148 |
|
|
logical :: doesit |
1149 |
|
|
doesit = FF_uses_EAM |
1150 |
|
|
end function FF_RequiresPrepairCalc |
1151 |
|
|
|
1152 |
|
|
function FF_RequiresPostpairCalc() result(doesit) |
1153 |
|
|
logical :: doesit |
1154 |
|
|
doesit = FF_uses_RF |
1155 |
|
|
end function FF_RequiresPostpairCalc |
1156 |
|
|
|
1157 |
chuckv |
883 |
#ifdef PROFILE |
1158 |
mmeineke |
891 |
function getforcetime() result(totalforcetime) |
1159 |
chuckv |
883 |
real(kind=dp) :: totalforcetime |
1160 |
|
|
totalforcetime = forcetime |
1161 |
|
|
end function getforcetime |
1162 |
|
|
#endif |
1163 |
|
|
|
1164 |
chuckv |
673 |
!! This cleans componets of force arrays belonging only to fortran |
1165 |
|
|
|
1166 |
mmeineke |
377 |
end module do_Forces |