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!! @author Charles F. Vardeman II |
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!! @author Matthew Meineke |
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< |
!! @version $Id: do_Forces.F90,v 1.15 2003-03-12 22:27:59 gezelter Exp $, $Date: 2003-03-12 22:27:59 $, $Name: not supported by cvs2svn $, $Revision: 1.15 $ |
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> |
!! @version $Id: do_Forces.F90,v 1.18 2003-03-13 15:28:43 gezelter Exp $, $Date: 2003-03-13 15:28:43 $, $Name: not supported by cvs2svn $, $Revision: 1.18 $ |
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use definitions |
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use atype_module |
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use neighborLists |
| 16 |
< |
use lj_FF |
| 17 |
< |
use sticky_FF |
| 16 |
> |
use lj |
| 17 |
> |
use sticky_pair |
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use dipole_dipole |
| 19 |
< |
use gb_FF |
| 19 |
> |
use reaction_field |
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|
| 21 |
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#ifdef IS_MPI |
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use mpiSimulation |
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logical, save :: FF_uses_GB |
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logical, save :: FF_uses_EAM |
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|
| 35 |
– |
|
| 35 |
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public :: init_FF |
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< |
public :: do_forces |
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> |
public :: do_force_loop |
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contains |
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| 40 |
< |
subroutine init_FF(thisStat) |
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< |
|
| 42 |
< |
integer, intent(out) :: my_status |
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< |
integer :: thisStat = 0 |
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> |
subroutine init_FF(LJ_mix_policy, use_RF_c, thisStat) |
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> |
logical(kind = 2), intent(in) :: use_RF_c |
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> |
logical :: use_RF_f |
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> |
integer, intent(out) :: thisStat |
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> |
integer :: my_status, nMatches |
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> |
character(len = 100) :: LJ_mix_Policy |
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> |
integer, pointer :: MatchList(:) |
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> |
|
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> |
!! Fortran's version of a cast: |
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> |
use_RF_f = use_RF_c |
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|
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< |
! be a smarter subroutine. |
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> |
!! assume things are copacetic, unless they aren't |
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> |
thisStat = 0 |
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> |
|
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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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|
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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 init_lj_FF(my_status) |
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> |
call getMatchingElementList(atypes, "is_LJ", .true., nMatches, MatchList) |
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> |
deallocate(MatchList) |
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> |
if (nMatches .gt. 0) FF_uses_LJ = .true. |
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> |
|
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> |
call getMatchingElementList(atypes, "is_DP", .true., nMatches, MatchList) |
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> |
deallocate(MatchList) |
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> |
if (nMatches .gt. 0) FF_uses_dipoles = .true. |
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> |
|
| 74 |
> |
call getMatchingElementList(atypes, "is_Sticky", .true., nMatches, & |
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> |
MatchList) |
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> |
deallocate(MatchList) |
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> |
if (nMatches .gt. 0) FF_uses_Sticky = .true. |
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> |
|
| 79 |
> |
call getMatchingElementList(atypes, "is_GB", .true., nMatches, MatchList) |
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> |
deallocate(MatchList) |
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> |
if (nMatches .gt. 0) FF_uses_GB = .true. |
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> |
|
| 83 |
> |
call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList) |
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> |
deallocate(MatchList) |
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> |
if (nMatches .gt. 0) FF_uses_EAM = .true. |
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> |
|
| 87 |
> |
!! check to make sure the use_RF setting makes sense |
| 88 |
> |
if (use_RF_f) then |
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> |
if (FF_uses_dipoles) then |
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> |
FF_uses_RF = .true. |
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> |
call initialize_rf() |
| 92 |
> |
else |
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> |
write(default_error,*) 'Using Reaction Field with no dipoles? Huh?' |
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> |
thisStat = -1 |
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> |
return |
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> |
endif |
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> |
endif |
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> |
|
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> |
call init_lj_FF(LJ_mix_Policy, my_status) |
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if (my_status /= 0) then |
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thisStat = -1 |
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return |
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logical :: do_stress |
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#ifdef IS_MPI |
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real( kind = DP ) :: pot_local |
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– |
integer :: nlocal |
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integer :: nrow |
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integer :: ncol |
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#endif |
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+ |
integer :: nlocal |
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integer :: natoms |
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logical :: update_nlist |
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integer :: i, j, jbeg, jend, jnab |
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integer :: nlist |
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real( kind = DP ) :: rijsq, rlistsq, rcutsq, rlist, rcut |
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+ |
real(kind=dp),dimension(3) :: d |
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+ |
real(kind=dp) :: rfpot, mu_i, virial |
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+ |
integer :: me_i |
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+ |
logical :: is_dp_i |
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integer :: neighborListSize |
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< |
integer :: listerror |
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> |
integer :: listerror, error |
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> |
integer :: localError |
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|
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!! initialize local variables |
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natoms = nlocal |
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#endif |
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|
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< |
call getRcut(rcut,rcut2=rcutsq) |
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> |
call getRcut(rcut,rc2=rcutsq) |
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call getRlist(rlist,rlistsq) |
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|
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< |
call check_initialization() |
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> |
call check_initialization(localError) |
| 171 |
> |
if ( localError .ne. 0 ) then |
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> |
error = -1 |
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> |
return |
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> |
end if |
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call zero_work_arrays() |
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do_pot = do_pot_c |
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inner: do j = 1, ncol |
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< |
if (check_exclude(i,j)) cycle inner: |
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> |
if (checkExcludes(i,j)) cycle inner |
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call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) |
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< |
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> |
|
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if (rijsq < rlistsq) then |
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nlist = nlist + 1 |
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inner: do j = i+1, natoms |
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< |
if (check_exclude(i,j)) cycle inner: |
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> |
if (checkExcludes(i,j)) cycle inner |
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call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
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else !! (update) |
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! use the list to find the neighbors |
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< |
do i = 1, nrow |
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> |
do i = 1, natoms-1 |
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JBEG = POINT(i) |
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JEND = POINT(i+1) - 1 |
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! check thiat molecule i has neighbors |
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pot_local = pot_local + pot_Temp(i) |
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enddo |
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| 376 |
< |
endif |
| 377 |
< |
|
| 376 |
> |
endif |
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> |
#endif |
| 378 |
> |
|
| 379 |
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if (FF_RequiresPostpairCalc() .and. SimRequiresPostpairCalc()) then |
| 380 |
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|
| 381 |
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if (FF_uses_RF .and. SimUsesRF()) then |
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| 391 |
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do i = 1, getNlocal() |
| 392 |
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|
| 393 |
+ |
rfpot = 0.0_DP |
| 394 |
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#ifdef IS_MPI |
| 395 |
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me_i = atid_row(i) |
| 396 |
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#else |
| 404 |
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call accumulate_self_rf(i, mu_i, u_l) |
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!! Get the reaction field contribution to the |
| 406 |
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!! potential and torques: |
| 407 |
< |
call reaction_field(i, mu_i, u_l, rfpot, t, do_pot) |
| 407 |
> |
call reaction_field_final(i, mu_i, u_l, rfpot, t, do_pot) |
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#ifdef IS_MPI |
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pot_local = pot_local + rfpot |
| 410 |
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#else |
| 425 |
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endif |
| 426 |
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|
| 427 |
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if (do_stress) then |
| 428 |
< |
mpi_allreduce(tau, tau_Temp,9,mpi_double_precision,mpi_sum, & |
| 428 |
> |
call mpi_allreduce(tau, tau_Temp,9,mpi_double_precision,mpi_sum, & |
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mpi_comm_world,mpi_err) |
| 430 |
< |
mpi_allreduce(virial, virial_Temp,1,mpi_double_precision,mpi_sum, & |
| 430 |
> |
call mpi_allreduce(virial, virial_Temp,1,mpi_double_precision,mpi_sum, & |
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mpi_comm_world,mpi_err) |
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endif |
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end subroutine do_force_loop |
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| 384 |
– |
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| 385 |
– |
!! Calculate any pre-force loop components and update nlist if necessary. |
| 386 |
– |
subroutine do_preForce(updateNlist) |
| 387 |
– |
logical, intent(inout) :: updateNlist |
| 388 |
– |
|
| 389 |
– |
|
| 390 |
– |
|
| 391 |
– |
end subroutine do_preForce |
| 392 |
– |
|
| 393 |
– |
!! Calculate any post force loop components, i.e. reaction field, etc. |
| 394 |
– |
subroutine do_postForce() |
| 395 |
– |
|
| 396 |
– |
|
| 397 |
– |
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– |
end subroutine do_postForce |
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– |
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| 445 |
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subroutine do_pair(i, j, rijsq, d, do_pot, do_stress) |
| 446 |
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|
| 447 |
+ |
real( kind = dp ) :: pot |
| 448 |
+ |
real( kind = dp ), dimension(3,getNlocal()) :: u_l |
| 449 |
+ |
real (kind=dp), dimension(9,getNlocal()) :: A |
| 450 |
+ |
real (kind=dp), dimension(3,getNlocal()) :: f |
| 451 |
+ |
real (kind=dp), dimension(3,getNlocal()) :: t |
| 452 |
+ |
|
| 453 |
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logical, intent(inout) :: do_pot, do_stress |
| 454 |
|
integer, intent(in) :: i, j |
| 455 |
< |
real ( kind = dp ), intent(in) :: rijsq |
| 455 |
> |
real ( kind = dp ), intent(inout) :: rijsq |
| 456 |
|
real ( kind = dp ) :: r |
| 457 |
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real ( kind = dp ), intent(inout) :: d(3) |
| 407 |
– |
|
| 408 |
– |
r = sqrt(rijsq) |
| 409 |
– |
|
| 458 |
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logical :: is_LJ_i, is_LJ_j |
| 459 |
|
logical :: is_DP_i, is_DP_j |
| 460 |
|
logical :: is_Sticky_i, is_Sticky_j |
| 461 |
|
integer :: me_i, me_j |
| 462 |
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|
| 463 |
+ |
r = sqrt(rijsq) |
| 464 |
+ |
|
| 465 |
|
#ifdef IS_MPI |
| 466 |
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|
| 467 |
|
me_i = atid_row(i) |
| 484 |
|
endif |
| 485 |
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|
| 486 |
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|
| 487 |
< |
if (FF_uses_DP .and. SimUsesDP()) then |
| 487 |
> |
if (FF_uses_dipoles .and. SimUsesDipoles()) then |
| 488 |
|
call getElementProperty(atypes, me_i, "is_DP", is_DP_i) |
| 489 |
|
call getElementProperty(atypes, me_j, "is_DP", is_DP_j) |
| 490 |
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|
| 526 |
|
d(1:3) = q_i(1:3) - q_j(1:3) |
| 527 |
|
|
| 528 |
|
! Wrap back into periodic box if necessary |
| 529 |
< |
if ( isPBC() ) then |
| 530 |
< |
d(1:3) = d(1:3) - thisSim%box(1:3) * sign(1.0_dp,thisSim%box(1:3)) * & |
| 531 |
< |
int(abs(d(1:3)/thisSim%box(1:3) + 0.5_dp) |
| 529 |
> |
if ( SimUsesPBC() ) then |
| 530 |
> |
d(1:3) = d(1:3) - box(1:3) * sign(1.0_dp,box(1:3)) * & |
| 531 |
> |
int(abs(d(1:3)/box(1:3) + 0.5_dp)) |
| 532 |
|
endif |
| 533 |
|
|
| 534 |
|
r_sq = dot_product(d,d) |
| 537 |
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|
| 538 |
|
subroutine check_initialization(error) |
| 539 |
|
integer, intent(out) :: error |
| 540 |
< |
|
| 540 |
> |
|
| 541 |
|
error = 0 |
| 542 |
|
! Make sure we are properly initialized. |
| 543 |
< |
if (.not. do_Forces_initialized) then |
| 543 |
> |
if (.not. do_forces_initialized) then |
| 544 |
|
write(default_error,*) "ERROR: do_Forces has not been initialized!" |
| 545 |
|
error = -1 |
| 546 |
|
return |
| 547 |
|
endif |
| 548 |
+ |
|
| 549 |
|
#ifdef IS_MPI |
| 550 |
|
if (.not. isMPISimSet()) then |
| 551 |
|
write(default_error,*) "ERROR: mpiSimulation has not been initialized!" |
| 553 |
|
return |
| 554 |
|
endif |
| 555 |
|
#endif |
| 556 |
< |
|
| 556 |
> |
|
| 557 |
|
return |
| 558 |
|
end subroutine check_initialization |
| 559 |
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|
| 583 |
|
pot_Col = 0.0_dp |
| 584 |
|
pot_Temp = 0.0_dp |
| 585 |
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|
| 586 |
+ |
rf_Row = 0.0_dp |
| 587 |
+ |
rf_Col = 0.0_dp |
| 588 |
+ |
rf_Temp = 0.0_dp |
| 589 |
+ |
|
| 590 |
|
#endif |
| 591 |
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|
| 592 |
+ |
rf = 0.0_dp |
| 593 |
|
tau_Temp = 0.0_dp |
| 594 |
|
virial_Temp = 0.0_dp |
| 595 |
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|
| 596 |
|
end subroutine zero_work_arrays |
| 597 |
|
|
| 598 |
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|
| 599 |
< |
!! Function to properly build neighbor lists in MPI using newtons 3rd law. |
| 600 |
< |
!! We don't want 2 processors doing the same i j pair twice. |
| 601 |
< |
!! Also checks to see if i and j are the same particle. |
| 599 |
> |
!! Function to properly build neighbor lists in MPI using newtons 3rd law. |
| 600 |
> |
!! We don't want 2 processors doing the same i j pair twice. |
| 601 |
> |
!! Also checks to see if i and j are the same particle. |
| 602 |
> |
|
| 603 |
|
function checkExcludes(atom1,atom2) result(do_cycle) |
| 604 |
< |
!--------------- Arguments-------------------------- |
| 548 |
< |
! Index i |
| 604 |
> |
|
| 605 |
|
integer,intent(in) :: atom1 |
| 550 |
– |
! Index j |
| 606 |
|
integer,intent(in), optional :: atom2 |
| 552 |
– |
! Result do_cycle |
| 607 |
|
logical :: do_cycle |
| 608 |
< |
!--------------- Local variables-------------------- |
| 609 |
< |
integer :: tag_i |
| 556 |
< |
integer :: tag_j |
| 557 |
< |
integer :: i |
| 558 |
< |
!--------------- END DECLARATIONS------------------ |
| 559 |
< |
do_cycle = .false. |
| 608 |
> |
integer :: unique_id_1, unique_id_2 |
| 609 |
> |
integer :: i, j |
| 610 |
|
|
| 611 |
+ |
do_cycle = .false. |
| 612 |
+ |
|
| 613 |
|
#ifdef IS_MPI |
| 614 |
< |
tag_i = tagRow(atom1) |
| 614 |
> |
unique_id_1 = tagRow(atom1) |
| 615 |
|
#else |
| 616 |
< |
tag_i = tag(atom1) |
| 616 |
> |
unique_id_1 = tag(atom1) |
| 617 |
|
#endif |
| 618 |
< |
|
| 619 |
< |
!! Check global excludes first |
| 618 |
> |
|
| 619 |
> |
!! Check global excludes first |
| 620 |
|
if (.not. present(atom2)) then |
| 621 |
< |
do i = 1,nGlobalExcludes |
| 622 |
< |
if (excludeGlobal(i) == tag_i) then |
| 621 |
> |
do i = 1, nExcludes_global |
| 622 |
> |
if (excludesGlobal(i) == unique_id_1) then |
| 623 |
|
do_cycle = .true. |
| 624 |
|
return |
| 625 |
|
end if |
| 627 |
|
return !! return after checking globals |
| 628 |
|
end if |
| 629 |
|
|
| 630 |
< |
!! we return if j not present here. |
| 631 |
< |
tag_j = tagColumn(j) |
| 632 |
< |
|
| 633 |
< |
|
| 634 |
< |
|
| 635 |
< |
if (tag_i == tag_j) then |
| 630 |
> |
!! we return if atom2 not present here. |
| 631 |
> |
|
| 632 |
> |
#ifdef IS_MPI |
| 633 |
> |
unique_id_2 = tagColumn(atom2) |
| 634 |
> |
#else |
| 635 |
> |
unique_id_2 = tag(atom2) |
| 636 |
> |
#endif |
| 637 |
> |
|
| 638 |
> |
if (unique_id_1 == unique_id_2) then |
| 639 |
|
do_cycle = .true. |
| 640 |
|
return |
| 641 |
|
end if |
| 642 |
< |
|
| 643 |
< |
if (tag_i < tag_j) then |
| 644 |
< |
if (mod(tag_i + tag_j,2) == 0) do_cycle = .true. |
| 642 |
> |
|
| 643 |
> |
if (unique_id_1 < unique_id_2) then |
| 644 |
> |
if (mod(unique_id_1 + unique_id_2,2) == 0) do_cycle = .true. |
| 645 |
|
return |
| 646 |
|
else |
| 647 |
< |
if (mod(tag_i + tag_j,2) == 1) do_cycle = .true. |
| 647 |
> |
if (mod(unique_id_1 + unique_id_2,2) == 1) do_cycle = .true. |
| 648 |
|
endif |
| 649 |
< |
|
| 650 |
< |
|
| 651 |
< |
|
| 652 |
< |
do i = 1, nLocalExcludes |
| 598 |
< |
if (tag_i = excludes(1,i) .and. excludes(2,i) < 0) then |
| 649 |
> |
|
| 650 |
> |
do i = 1, nExcludes_local |
| 651 |
> |
if ((unique_id_1 == excludesLocal(1,i)) .and. & |
| 652 |
> |
(excludesLocal(2,i) < 0)) then |
| 653 |
|
do_cycle = .true. |
| 654 |
|
return |
| 655 |
|
end if |
| 656 |
|
end do |
| 657 |
< |
|
| 604 |
< |
|
| 657 |
> |
|
| 658 |
|
end function checkExcludes |
| 659 |
|
|
| 660 |
|
function FF_UsesDirectionalAtoms() result(doesit) |
