1 |
!! do_Forces.F90 |
2 |
!! module do_Forces |
3 |
!! Calculates Long Range forces. |
4 |
|
5 |
!! @author Charles F. Vardeman II |
6 |
!! @author Matthew Meineke |
7 |
!! @version $Id: do_Forces.F90,v 1.17 2003-03-13 00:33:18 chuckv Exp $, $Date: 2003-03-13 00:33:18 $, $Name: not supported by cvs2svn $, $Revision: 1.17 $ |
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module do_Forces |
12 |
use simulation |
13 |
use definitions |
14 |
use atype_module |
15 |
use neighborLists |
16 |
use lj |
17 |
use sticky_pair |
18 |
use dipole_dipole |
19 |
|
20 |
#ifdef IS_MPI |
21 |
use mpiSimulation |
22 |
#endif |
23 |
implicit none |
24 |
PRIVATE |
25 |
|
26 |
logical, save :: do_forces_initialized = .false. |
27 |
logical, save :: FF_uses_LJ |
28 |
logical, save :: FF_uses_sticky |
29 |
logical, save :: FF_uses_dipoles |
30 |
logical, save :: FF_uses_RF |
31 |
logical, save :: FF_uses_GB |
32 |
logical, save :: FF_uses_EAM |
33 |
|
34 |
|
35 |
public :: init_FF |
36 |
public :: do_force_loop |
37 |
|
38 |
contains |
39 |
|
40 |
subroutine init_FF(thisStat) |
41 |
integer, intent(out) :: thisStat |
42 |
integer :: my_status |
43 |
character(len = 100) :: mix_Policy |
44 |
|
45 |
! be a smarter subroutine. |
46 |
mix_Policy = "FIXME" |
47 |
thisStat = 0 |
48 |
call init_lj_FF(mix_Policy,my_status) |
49 |
if (my_status /= 0) then |
50 |
thisStat = -1 |
51 |
return |
52 |
end if |
53 |
|
54 |
call check_sticky_FF(my_status) |
55 |
if (my_status /= 0) then |
56 |
thisStat = -1 |
57 |
return |
58 |
end if |
59 |
|
60 |
do_forces_initialized = .true. |
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|
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end subroutine init_FF |
63 |
|
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|
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|
66 |
!! Does force loop over i,j pairs. Calls do_pair to calculates forces. |
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!-------------------------------------------------------------> |
68 |
subroutine do_force_loop(q, A, u_l, f, t, tau, pot, do_pot_c, do_stress_c, & |
69 |
error) |
70 |
!! Position array provided by C, dimensioned by getNlocal |
71 |
real ( kind = dp ), dimension(3,getNlocal()) :: q |
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!! Rotation Matrix for each long range particle in simulation. |
73 |
real( kind = dp), dimension(9,getNlocal()) :: A |
74 |
!! Unit vectors for dipoles (lab frame) |
75 |
real( kind = dp ), dimension(3,getNlocal()) :: u_l |
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!! Force array provided by C, dimensioned by getNlocal |
77 |
real ( kind = dp ), dimension(3,getNlocal()) :: f |
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!! Torsion array provided by C, dimensioned by getNlocal |
79 |
real( kind = dp ), dimension(3,getNlocal()) :: t |
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!! Stress Tensor |
81 |
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 |
86 |
#ifdef IS_MPI |
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real( kind = DP ) :: pot_local |
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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, error |
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integer :: localError |
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|
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!! initialize local variables |
106 |
|
107 |
#ifdef IS_MPI |
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nlocal = getNlocal() |
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nrow = getNrow(plan_row) |
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ncol = getNcol(plan_col) |
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#else |
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nlocal = getNlocal() |
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natoms = nlocal |
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#endif |
115 |
|
116 |
call getRcut(rcut,rc2=rcutsq) |
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call getRlist(rlist,rlistsq) |
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|
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call check_initialization(localError) |
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if ( localError .ne. 0 ) then |
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error = -1 |
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return |
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end if |
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call zero_work_arrays() |
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|
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do_pot = do_pot_c |
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do_stress = do_stress_c |
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|
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! Gather all information needed by all force loops: |
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|
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#ifdef IS_MPI |
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|
133 |
call gather(q,q_Row,plan_row3d) |
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call gather(q,q_Col,plan_col3d) |
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|
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if (FF_UsesDirectionalAtoms() .and. SimUsesDirectionalAtoms()) then |
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call gather(u_l,u_l_Row,plan_row3d) |
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call gather(u_l,u_l_Col,plan_col3d) |
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|
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call gather(A,A_Row,plan_row_rotation) |
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call gather(A,A_Col,plan_col_rotation) |
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endif |
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|
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#endif |
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|
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if (FF_RequiresPrepairCalc() .and. SimRequiresPrepairCalc()) then |
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!! See if we need to update neighbor lists |
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call checkNeighborList(nlocal, q, rcut, rlist, update_nlist) |
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!! if_mpi_gather_stuff_for_prepair |
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!! do_prepair_loop_if_needed |
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!! if_mpi_scatter_stuff_from_prepair |
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!! if_mpi_gather_stuff_from_prepair_to_main_loop |
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else |
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!! See if we need to update neighbor lists |
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call checkNeighborList(nlocal, q, rcut, rlist, update_nlist) |
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endif |
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|
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#ifdef IS_MPI |
159 |
|
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if (update_nlist) then |
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|
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!! save current configuration, construct neighbor list, |
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!! and calculate forces |
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call save_neighborList(q) |
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|
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neighborListSize = getNeighborListSize() |
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nlist = 0 |
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|
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do i = 1, nrow |
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point(i) = nlist + 1 |
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|
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inner: do j = 1, ncol |
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|
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if (checkExcludes(i,j)) cycle inner |
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|
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call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) |
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|
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if (rijsq < rlistsq) then |
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|
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nlist = nlist + 1 |
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|
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if (nlist > neighborListSize) then |
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call expandNeighborList(nlocal, listerror) |
184 |
if (listerror /= 0) then |
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error = -1 |
186 |
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
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return |
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end if |
189 |
endif |
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|
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list(nlist) = j |
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|
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if (rijsq < rcutsq) then |
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call do_pair(i, j, rijsq, d, do_pot, do_stress) |
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endif |
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endif |
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enddo inner |
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enddo |
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|
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point(nrow + 1) = nlist + 1 |
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|
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else !! (of update_check) |
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|
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! use the list to find the neighbors |
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do i = 1, nrow |
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JBEG = POINT(i) |
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JEND = POINT(i+1) - 1 |
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! check thiat molecule i has neighbors |
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if (jbeg .le. jend) then |
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|
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do jnab = jbeg, jend |
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j = list(jnab) |
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|
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call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) |
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call do_pair(i, j, rijsq, d, do_pot, do_stress) |
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|
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enddo |
218 |
endif |
219 |
enddo |
220 |
endif |
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|
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#else |
223 |
|
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if (update_nlist) then |
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|
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! save current configuration, contruct neighbor list, |
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! and calculate forces |
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call save_neighborList(q) |
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|
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neighborListSize = getNeighborListSize() |
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nlist = 0 |
232 |
|
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do i = 1, natoms-1 |
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point(i) = nlist + 1 |
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|
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inner: do j = i+1, natoms |
237 |
|
238 |
if (checkExcludes(i,j)) cycle inner |
239 |
|
240 |
call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
241 |
|
242 |
if (rijsq < rlistsq) then |
243 |
|
244 |
nlist = nlist + 1 |
245 |
|
246 |
if (nlist > neighborListSize) then |
247 |
call expandList(natoms, listerror) |
248 |
if (listerror /= 0) then |
249 |
error = -1 |
250 |
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
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return |
252 |
end if |
253 |
endif |
254 |
|
255 |
list(nlist) = j |
256 |
|
257 |
if (rijsq < rcutsq) then |
258 |
call do_pair(i, j, rijsq, d, do_pot, do_stress) |
259 |
endif |
260 |
endif |
261 |
enddo inner |
262 |
enddo |
263 |
|
264 |
point(natoms) = nlist + 1 |
265 |
|
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else !! (update) |
267 |
|
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! use the list to find the neighbors |
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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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if (jbeg .le. jend) then |
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|
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do jnab = jbeg, jend |
276 |
j = list(jnab) |
277 |
|
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call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
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call do_pair(i, j, rijsq, d, do_pot, do_stress) |
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|
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enddo |
282 |
endif |
283 |
enddo |
284 |
endif |
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|
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#endif |
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|
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! phew, done with main loop. |
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|
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#ifdef IS_MPI |
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!!distribute forces |
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|
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call scatter(f_Row,f,plan_row3d) |
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call scatter(f_Col,f_temp,plan_col3d) |
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do i = 1,nlocal |
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f(1:3,i) = f(1:3,i) + f_temp(1:3,i) |
297 |
end do |
298 |
|
299 |
if (FF_UsesDirectionalAtoms() .and. SimUsesDirectionalAtoms()) then |
300 |
call scatter(t_Row,t,plan_row3d) |
301 |
call scatter(t_Col,t_temp,plan_col3d) |
302 |
|
303 |
do i = 1,nlocal |
304 |
t(1:3,i) = t(1:3,i) + t_temp(1:3,i) |
305 |
end do |
306 |
endif |
307 |
|
308 |
if (do_pot) then |
309 |
! scatter/gather pot_row into the members of my column |
310 |
call scatter(pot_Row, pot_Temp, plan_row) |
311 |
|
312 |
! scatter/gather pot_local into all other procs |
313 |
! add resultant to get total pot |
314 |
do i = 1, nlocal |
315 |
pot_local = pot_local + pot_Temp(i) |
316 |
enddo |
317 |
|
318 |
pot_Temp = 0.0_DP |
319 |
|
320 |
call scatter(pot_Col, pot_Temp, plan_col) |
321 |
do i = 1, nlocal |
322 |
pot_local = pot_local + pot_Temp(i) |
323 |
enddo |
324 |
|
325 |
endif |
326 |
#endif |
327 |
|
328 |
if (FF_RequiresPostpairCalc() .and. SimRequiresPostpairCalc()) then |
329 |
|
330 |
if (FF_uses_RF .and. SimUsesRF()) then |
331 |
|
332 |
#ifdef IS_MPI |
333 |
call scatter(rf_Row,rf,plan_row3d) |
334 |
call scatter(rf_Col,rf_Temp,plan_col3d) |
335 |
do i = 1,nlocal |
336 |
rf(1:3,i) = rf(1:3,i) + rf_Temp(1:3,i) |
337 |
end do |
338 |
#endif |
339 |
|
340 |
do i = 1, getNlocal() |
341 |
|
342 |
rfpot = 0.0_DP |
343 |
#ifdef IS_MPI |
344 |
me_i = atid_row(i) |
345 |
#else |
346 |
me_i = atid(i) |
347 |
#endif |
348 |
call getElementProperty(atypes, me_i, "is_DP", is_DP_i) |
349 |
if ( is_DP_i ) then |
350 |
call getElementProperty(atypes, me_i, "dipole_moment", mu_i) |
351 |
!! The reaction field needs to include a self contribution |
352 |
!! to the field: |
353 |
call accumulate_self_rf(i, mu_i, u_l) |
354 |
!! Get the reaction field contribution to the |
355 |
!! potential and torques: |
356 |
call reaction_field_final(i, mu_i, u_l, rfpot, t, do_pot) |
357 |
#ifdef IS_MPI |
358 |
pot_local = pot_local + rfpot |
359 |
#else |
360 |
pot = pot + rfpot |
361 |
#endif |
362 |
endif |
363 |
enddo |
364 |
endif |
365 |
endif |
366 |
|
367 |
|
368 |
#ifdef IS_MPI |
369 |
|
370 |
if (do_pot) then |
371 |
pot = pot_local |
372 |
!! we assume the c code will do the allreduce to get the total potential |
373 |
!! we could do it right here if we needed to... |
374 |
endif |
375 |
|
376 |
if (do_stress) then |
377 |
call mpi_allreduce(tau, tau_Temp,9,mpi_double_precision,mpi_sum, & |
378 |
mpi_comm_world,mpi_err) |
379 |
call mpi_allreduce(virial, virial_Temp,1,mpi_double_precision,mpi_sum, & |
380 |
mpi_comm_world,mpi_err) |
381 |
endif |
382 |
|
383 |
#else |
384 |
|
385 |
if (do_stress) then |
386 |
tau = tau_Temp |
387 |
virial = virial_Temp |
388 |
endif |
389 |
|
390 |
#endif |
391 |
|
392 |
end subroutine do_force_loop |
393 |
|
394 |
|
395 |
!! Calculate any pre-force loop components and update nlist if necessary. |
396 |
subroutine do_preForce(updateNlist) |
397 |
logical, intent(inout) :: updateNlist |
398 |
|
399 |
|
400 |
|
401 |
end subroutine do_preForce |
402 |
|
403 |
!! Calculate any post force loop components, i.e. reaction field, etc. |
404 |
subroutine do_postForce() |
405 |
|
406 |
|
407 |
|
408 |
end subroutine do_postForce |
409 |
|
410 |
subroutine do_pair(i, j, rijsq, d, do_pot, do_stress) |
411 |
|
412 |
real( kind = dp ) :: pot |
413 |
real( kind = dp ), dimension(3,getNlocal()) :: u_l |
414 |
real (kind=dp), dimension(9,getNlocal()) :: A |
415 |
real (kind=dp), dimension(3,getNlocal()) :: f |
416 |
real (kind=dp), dimension(3,getNlocal()) :: t |
417 |
|
418 |
logical, intent(inout) :: do_pot, do_stress |
419 |
integer, intent(in) :: i, j |
420 |
real ( kind = dp ), intent(inout) :: rijsq |
421 |
real ( kind = dp ) :: r |
422 |
real ( kind = dp ), intent(inout) :: d(3) |
423 |
logical :: is_LJ_i, is_LJ_j |
424 |
logical :: is_DP_i, is_DP_j |
425 |
logical :: is_Sticky_i, is_Sticky_j |
426 |
integer :: me_i, me_j |
427 |
|
428 |
r = sqrt(rijsq) |
429 |
|
430 |
#ifdef IS_MPI |
431 |
|
432 |
me_i = atid_row(i) |
433 |
me_j = atid_col(j) |
434 |
|
435 |
#else |
436 |
|
437 |
me_i = atid(i) |
438 |
me_j = atid(j) |
439 |
|
440 |
#endif |
441 |
|
442 |
|
443 |
if (FF_uses_LJ .and. SimUsesLJ()) then |
444 |
call getElementProperty(atypes, me_i, "is_LJ", is_LJ_i) |
445 |
call getElementProperty(atypes, me_j, "is_LJ", is_LJ_j) |
446 |
|
447 |
if ( is_LJ_i .and. is_LJ_j ) & |
448 |
call do_lj_pair(i, j, d, r, rijsq, pot, f, do_pot, do_stress) |
449 |
endif |
450 |
|
451 |
|
452 |
if (FF_uses_dipoles .and. SimUsesDipoles()) then |
453 |
call getElementProperty(atypes, me_i, "is_DP", is_DP_i) |
454 |
call getElementProperty(atypes, me_j, "is_DP", is_DP_j) |
455 |
|
456 |
if ( is_DP_i .and. is_DP_j ) then |
457 |
|
458 |
call do_dipole_pair(i, j, d, r, pot, u_l, f, t, do_pot, do_stress) |
459 |
|
460 |
if (FF_uses_RF .and. SimUsesRF()) then |
461 |
|
462 |
call accumulate_rf(i, j, r, u_l) |
463 |
call rf_correct_forces(i, j, d, r, u_l, f, do_stress) |
464 |
|
465 |
endif |
466 |
|
467 |
endif |
468 |
endif |
469 |
|
470 |
if (FF_uses_Sticky .and. SimUsesSticky()) then |
471 |
|
472 |
call getElementProperty(atypes, me_i, "is_Sticky", is_Sticky_i) |
473 |
call getElementProperty(atypes, me_j, "is_Sticky", is_Sticky_j) |
474 |
|
475 |
if ( is_Sticky_i .and. is_Sticky_j ) then |
476 |
call do_sticky_pair(i, j, d, r, rijsq, A, pot, f, t, & |
477 |
do_pot, do_stress) |
478 |
endif |
479 |
endif |
480 |
|
481 |
end subroutine do_pair |
482 |
|
483 |
|
484 |
subroutine get_interatomic_vector(q_i, q_j, d, r_sq) |
485 |
|
486 |
real (kind = dp), dimension(3) :: q_i |
487 |
real (kind = dp), dimension(3) :: q_j |
488 |
real ( kind = dp ), intent(out) :: r_sq |
489 |
real( kind = dp ) :: d(3) |
490 |
|
491 |
d(1:3) = q_i(1:3) - q_j(1:3) |
492 |
|
493 |
! Wrap back into periodic box if necessary |
494 |
if ( SimUsesPBC() ) then |
495 |
d(1:3) = d(1:3) - box(1:3) * sign(1.0_dp,box(1:3)) * & |
496 |
int(abs(d(1:3)/box(1:3) + 0.5_dp)) |
497 |
endif |
498 |
|
499 |
r_sq = dot_product(d,d) |
500 |
|
501 |
end subroutine get_interatomic_vector |
502 |
|
503 |
subroutine check_initialization(error) |
504 |
integer, intent(out) :: error |
505 |
|
506 |
error = 0 |
507 |
! Make sure we are properly initialized. |
508 |
if (.not. do_Forces_initialized) then |
509 |
write(default_error,*) "ERROR: do_Forces has not been initialized!" |
510 |
error = -1 |
511 |
return |
512 |
endif |
513 |
#ifdef IS_MPI |
514 |
if (.not. isMPISimSet()) then |
515 |
write(default_error,*) "ERROR: mpiSimulation has not been initialized!" |
516 |
error = -1 |
517 |
return |
518 |
endif |
519 |
#endif |
520 |
|
521 |
return |
522 |
end subroutine check_initialization |
523 |
|
524 |
|
525 |
subroutine zero_work_arrays() |
526 |
|
527 |
#ifdef IS_MPI |
528 |
|
529 |
q_Row = 0.0_dp |
530 |
q_Col = 0.0_dp |
531 |
|
532 |
u_l_Row = 0.0_dp |
533 |
u_l_Col = 0.0_dp |
534 |
|
535 |
A_Row = 0.0_dp |
536 |
A_Col = 0.0_dp |
537 |
|
538 |
f_Row = 0.0_dp |
539 |
f_Col = 0.0_dp |
540 |
f_Temp = 0.0_dp |
541 |
|
542 |
t_Row = 0.0_dp |
543 |
t_Col = 0.0_dp |
544 |
t_Temp = 0.0_dp |
545 |
|
546 |
pot_Row = 0.0_dp |
547 |
pot_Col = 0.0_dp |
548 |
pot_Temp = 0.0_dp |
549 |
|
550 |
#endif |
551 |
|
552 |
tau_Temp = 0.0_dp |
553 |
virial_Temp = 0.0_dp |
554 |
|
555 |
end subroutine zero_work_arrays |
556 |
|
557 |
|
558 |
!! Function to properly build neighbor lists in MPI using newtons 3rd law. |
559 |
!! We don't want 2 processors doing the same i j pair twice. |
560 |
!! Also checks to see if i and j are the same particle. |
561 |
|
562 |
function checkExcludes(atom1,atom2) result(do_cycle) |
563 |
!--------------- Arguments-------------------------- |
564 |
! Index i |
565 |
integer,intent(in) :: atom1 |
566 |
! Index j |
567 |
integer,intent(in), optional :: atom2 |
568 |
! Result do_cycle |
569 |
logical :: do_cycle |
570 |
!--------------- Local variables-------------------- |
571 |
integer :: tag_i |
572 |
integer :: tag_j |
573 |
integer :: i, j |
574 |
!--------------- END DECLARATIONS------------------ |
575 |
do_cycle = .false. |
576 |
|
577 |
#ifdef IS_MPI |
578 |
tag_i = tagRow(atom1) |
579 |
#else |
580 |
tag_i = tag(atom1) |
581 |
#endif |
582 |
|
583 |
!! Check global excludes first |
584 |
if (.not. present(atom2)) then |
585 |
do i = 1, nExcludes_global |
586 |
if (excludeGlobal(i) == tag_i) then |
587 |
do_cycle = .true. |
588 |
return |
589 |
end if |
590 |
end do |
591 |
return !! return after checking globals |
592 |
end if |
593 |
|
594 |
!! we return if atom2 not present here. |
595 |
tag_j = tagColumn(atom2) |
596 |
|
597 |
if (tag_i == tag_j) then |
598 |
do_cycle = .true. |
599 |
return |
600 |
end if |
601 |
|
602 |
if (tag_i < tag_j) then |
603 |
if (mod(tag_i + tag_j,2) == 0) do_cycle = .true. |
604 |
return |
605 |
else |
606 |
if (mod(tag_i + tag_j,2) == 1) do_cycle = .true. |
607 |
endif |
608 |
|
609 |
do i = 1, nExcludes_local |
610 |
if ((tag_i == excludesLocal(1,i)) .and. (excludesLocal(2,i) < 0)) then |
611 |
do_cycle = .true. |
612 |
return |
613 |
end if |
614 |
end do |
615 |
|
616 |
|
617 |
end function checkExcludes |
618 |
|
619 |
function FF_UsesDirectionalAtoms() result(doesit) |
620 |
logical :: doesit |
621 |
doesit = FF_uses_dipoles .or. FF_uses_sticky .or. & |
622 |
FF_uses_GB .or. FF_uses_RF |
623 |
end function FF_UsesDirectionalAtoms |
624 |
|
625 |
function FF_RequiresPrepairCalc() result(doesit) |
626 |
logical :: doesit |
627 |
doesit = FF_uses_EAM |
628 |
end function FF_RequiresPrepairCalc |
629 |
|
630 |
function FF_RequiresPostpairCalc() result(doesit) |
631 |
logical :: doesit |
632 |
doesit = FF_uses_RF |
633 |
end function FF_RequiresPostpairCalc |
634 |
|
635 |
end module do_Forces |