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 1.20 2003-03-17 20:14:33 mmeineke Exp $, $Date: 2003-03-17 20:14:33 $, $Name: not supported by cvs2svn $, $Revision: 1.20 $ |
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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 |
use reaction_field |
20 |
|
21 |
#ifdef IS_MPI |
22 |
use mpiSimulation |
23 |
#endif |
24 |
implicit none |
25 |
PRIVATE |
26 |
|
27 |
logical, save :: do_forces_initialized = .false. |
28 |
logical, save :: FF_uses_LJ |
29 |
logical, save :: FF_uses_sticky |
30 |
logical, save :: FF_uses_dipoles |
31 |
logical, save :: FF_uses_RF |
32 |
logical, save :: FF_uses_GB |
33 |
logical, save :: FF_uses_EAM |
34 |
|
35 |
public :: init_FF |
36 |
public :: do_force_loop |
37 |
|
38 |
contains |
39 |
|
40 |
subroutine init_FF(LJ_mix_policy, use_RF_c, thisStat) |
41 |
logical(kind=2), intent(in) :: use_RF_c |
42 |
logical :: use_RF_f |
43 |
integer, intent(out) :: thisStat |
44 |
integer :: my_status, nMatches |
45 |
character(len = 100) :: LJ_mix_Policy |
46 |
integer, pointer :: MatchList(:) |
47 |
|
48 |
!! Fortran's version of a cast: |
49 |
use_RF_f = use_RF_c |
50 |
|
51 |
!! assume things are copacetic, unless they aren't |
52 |
thisStat = 0 |
53 |
|
54 |
!! init_FF is called *after* all of the atom types have been |
55 |
!! defined in atype_module using the new_atype subroutine. |
56 |
!! |
57 |
!! this will scan through the known atypes and figure out what |
58 |
!! interactions are used by the force field. |
59 |
|
60 |
FF_uses_LJ = .false. |
61 |
FF_uses_sticky = .false. |
62 |
FF_uses_dipoles = .false. |
63 |
FF_uses_GB = .false. |
64 |
FF_uses_EAM = .false. |
65 |
|
66 |
call getMatchingElementList(atypes, "is_LJ", .true., nMatches, MatchList) |
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deallocate(MatchList) |
68 |
if (nMatches .gt. 0) FF_uses_LJ = .true. |
69 |
|
70 |
call getMatchingElementList(atypes, "is_DP", .true., nMatches, MatchList) |
71 |
deallocate(MatchList) |
72 |
if (nMatches .gt. 0) FF_uses_dipoles = .true. |
73 |
|
74 |
call getMatchingElementList(atypes, "is_Sticky", .true., nMatches, & |
75 |
MatchList) |
76 |
deallocate(MatchList) |
77 |
if (nMatches .gt. 0) FF_uses_Sticky = .true. |
78 |
|
79 |
call getMatchingElementList(atypes, "is_GB", .true., nMatches, MatchList) |
80 |
deallocate(MatchList) |
81 |
if (nMatches .gt. 0) FF_uses_GB = .true. |
82 |
|
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. |
86 |
|
87 |
!! check to make sure the use_RF setting makes sense |
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if (use_RF_f) then |
89 |
if (FF_uses_dipoles) then |
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FF_uses_RF = .true. |
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call initialize_rf() |
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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 |
96 |
endif |
97 |
endif |
98 |
|
99 |
call init_lj_FF(LJ_mix_Policy, my_status) |
100 |
if (my_status /= 0) then |
101 |
thisStat = -1 |
102 |
return |
103 |
end if |
104 |
|
105 |
call check_sticky_FF(my_status) |
106 |
if (my_status /= 0) then |
107 |
thisStat = -1 |
108 |
return |
109 |
end if |
110 |
|
111 |
do_forces_initialized = .true. |
112 |
|
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end subroutine init_FF |
114 |
|
115 |
|
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|
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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, & |
120 |
error) |
121 |
!! Position array provided by C, dimensioned by getNlocal |
122 |
real ( kind = dp ), dimension(3,getNlocal()) :: q |
123 |
!! Rotation Matrix for each long range particle in simulation. |
124 |
real( kind = dp), dimension(9,getNlocal()) :: A |
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!! Unit vectors for dipoles (lab frame) |
126 |
real( kind = dp ), dimension(3,getNlocal()) :: u_l |
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!! Force array provided by C, dimensioned by getNlocal |
128 |
real ( kind = dp ), dimension(3,getNlocal()) :: f |
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!! Torsion array provided by C, dimensioned by getNlocal |
130 |
real( kind = dp ), dimension(3,getNlocal()) :: t |
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!! Stress Tensor |
132 |
real( kind = dp), dimension(9) :: tau |
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real ( kind = dp ) :: pot |
134 |
logical ( kind = 2) :: do_pot_c, do_stress_c |
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logical :: do_pot |
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logical :: do_stress |
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#ifdef IS_MPI |
138 |
real( kind = DP ) :: pot_local |
139 |
integer :: nrow |
140 |
integer :: ncol |
141 |
#endif |
142 |
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 |
148 |
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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|
156 |
!! initialize local variables |
157 |
|
158 |
#ifdef IS_MPI |
159 |
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 |
166 |
|
167 |
call getRcut(rcut,rc2=rcutsq) |
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call getRlist(rlist,rlistsq) |
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|
170 |
call check_initialization(localError) |
171 |
if ( localError .ne. 0 ) then |
172 |
error = -1 |
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return |
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end if |
175 |
call zero_work_arrays() |
176 |
|
177 |
do_pot = do_pot_c |
178 |
do_stress = do_stress_c |
179 |
|
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! Gather all information needed by all force loops: |
181 |
|
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#ifdef IS_MPI |
183 |
|
184 |
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 |
188 |
call gather(u_l,u_l_Row,plan_row3d) |
189 |
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) |
193 |
endif |
194 |
|
195 |
#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) |
207 |
endif |
208 |
|
209 |
#ifdef IS_MPI |
210 |
|
211 |
if (update_nlist) then |
212 |
|
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!! save current configuration, construct neighbor list, |
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!! and calculate forces |
215 |
call saveNeighborList(q) |
216 |
|
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neighborListSize = getNeighborListSize() |
218 |
nlist = 0 |
219 |
|
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do i = 1, nrow |
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point(i) = nlist + 1 |
222 |
|
223 |
inner: do j = 1, ncol |
224 |
|
225 |
if (skipThisPair(i,j)) cycle inner |
226 |
|
227 |
call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) |
228 |
|
229 |
if (rijsq < rlistsq) then |
230 |
|
231 |
nlist = nlist + 1 |
232 |
|
233 |
if (nlist > neighborListSize) then |
234 |
call expandNeighborList(nlocal, listerror) |
235 |
if (listerror /= 0) then |
236 |
error = -1 |
237 |
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
238 |
return |
239 |
end if |
240 |
endif |
241 |
|
242 |
list(nlist) = j |
243 |
|
244 |
if (rijsq < rcutsq) then |
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call do_pair(i, j, rijsq, d, do_pot, do_stress) |
246 |
endif |
247 |
endif |
248 |
enddo inner |
249 |
enddo |
250 |
|
251 |
point(nrow + 1) = nlist + 1 |
252 |
|
253 |
else !! (of update_check) |
254 |
|
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! use the list to find the neighbors |
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do i = 1, nrow |
257 |
JBEG = POINT(i) |
258 |
JEND = POINT(i+1) - 1 |
259 |
! check thiat molecule i has neighbors |
260 |
if (jbeg .le. jend) then |
261 |
|
262 |
do jnab = jbeg, jend |
263 |
j = list(jnab) |
264 |
|
265 |
call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) |
266 |
call do_pair(i, j, rijsq, d, do_pot, do_stress) |
267 |
|
268 |
enddo |
269 |
endif |
270 |
enddo |
271 |
endif |
272 |
|
273 |
#else |
274 |
|
275 |
if (update_nlist) then |
276 |
|
277 |
! save current configuration, contruct neighbor list, |
278 |
! and calculate forces |
279 |
call saveNeighborList(q) |
280 |
|
281 |
neighborListSize = getNeighborListSize() |
282 |
nlist = 0 |
283 |
|
284 |
do i = 1, natoms-1 |
285 |
point(i) = nlist + 1 |
286 |
|
287 |
inner: do j = i+1, natoms |
288 |
|
289 |
if (skipThisPair(i,j)) cycle inner |
290 |
|
291 |
call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
292 |
|
293 |
if (rijsq < rlistsq) then |
294 |
|
295 |
nlist = nlist + 1 |
296 |
|
297 |
if (nlist > neighborListSize) then |
298 |
call expandList(natoms, listerror) |
299 |
if (listerror /= 0) then |
300 |
error = -1 |
301 |
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
302 |
return |
303 |
end if |
304 |
endif |
305 |
|
306 |
list(nlist) = j |
307 |
|
308 |
if (rijsq < rcutsq) then |
309 |
call do_pair(i, j, rijsq, d, do_pot, do_stress) |
310 |
endif |
311 |
endif |
312 |
enddo inner |
313 |
enddo |
314 |
|
315 |
point(natoms) = nlist + 1 |
316 |
|
317 |
else !! (update) |
318 |
|
319 |
! use the list to find the neighbors |
320 |
do i = 1, natoms-1 |
321 |
JBEG = POINT(i) |
322 |
JEND = POINT(i+1) - 1 |
323 |
! check thiat molecule i has neighbors |
324 |
if (jbeg .le. jend) then |
325 |
|
326 |
do jnab = jbeg, jend |
327 |
j = list(jnab) |
328 |
|
329 |
call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
330 |
call do_pair(i, j, rijsq, d, do_pot, do_stress) |
331 |
|
332 |
enddo |
333 |
endif |
334 |
enddo |
335 |
endif |
336 |
|
337 |
#endif |
338 |
|
339 |
! phew, done with main loop. |
340 |
|
341 |
#ifdef IS_MPI |
342 |
!!distribute forces |
343 |
|
344 |
call scatter(f_Row,f,plan_row3d) |
345 |
call scatter(f_Col,f_temp,plan_col3d) |
346 |
do i = 1,nlocal |
347 |
f(1:3,i) = f(1:3,i) + f_temp(1:3,i) |
348 |
end do |
349 |
|
350 |
if (FF_UsesDirectionalAtoms() .and. SimUsesDirectionalAtoms()) then |
351 |
call scatter(t_Row,t,plan_row3d) |
352 |
call scatter(t_Col,t_temp,plan_col3d) |
353 |
|
354 |
do i = 1,nlocal |
355 |
t(1:3,i) = t(1:3,i) + t_temp(1:3,i) |
356 |
end do |
357 |
endif |
358 |
|
359 |
if (do_pot) then |
360 |
! scatter/gather pot_row into the members of my column |
361 |
call scatter(pot_Row, pot_Temp, plan_row) |
362 |
|
363 |
! scatter/gather pot_local into all other procs |
364 |
! add resultant to get total pot |
365 |
do i = 1, nlocal |
366 |
pot_local = pot_local + pot_Temp(i) |
367 |
enddo |
368 |
|
369 |
pot_Temp = 0.0_DP |
370 |
|
371 |
call scatter(pot_Col, pot_Temp, plan_col) |
372 |
do i = 1, nlocal |
373 |
pot_local = pot_local + pot_Temp(i) |
374 |
enddo |
375 |
|
376 |
endif |
377 |
#endif |
378 |
|
379 |
if (FF_RequiresPostpairCalc() .and. SimRequiresPostpairCalc()) then |
380 |
|
381 |
if (FF_uses_RF .and. SimUsesRF()) then |
382 |
|
383 |
#ifdef IS_MPI |
384 |
call scatter(rf_Row,rf,plan_row3d) |
385 |
call scatter(rf_Col,rf_Temp,plan_col3d) |
386 |
do i = 1,nlocal |
387 |
rf(1:3,i) = rf(1:3,i) + rf_Temp(1:3,i) |
388 |
end do |
389 |
#endif |
390 |
|
391 |
do i = 1, getNlocal() |
392 |
|
393 |
rfpot = 0.0_DP |
394 |
#ifdef IS_MPI |
395 |
me_i = atid_row(i) |
396 |
#else |
397 |
me_i = atid(i) |
398 |
#endif |
399 |
call getElementProperty(atypes, me_i, "is_DP", is_DP_i) |
400 |
if ( is_DP_i ) then |
401 |
call getElementProperty(atypes, me_i, "dipole_moment", mu_i) |
402 |
!! The reaction field needs to include a self contribution |
403 |
!! to the field: |
404 |
call accumulate_self_rf(i, mu_i, u_l) |
405 |
!! Get the reaction field contribution to the |
406 |
!! potential and torques: |
407 |
call reaction_field_final(i, mu_i, u_l, rfpot, t, do_pot) |
408 |
#ifdef IS_MPI |
409 |
pot_local = pot_local + rfpot |
410 |
#else |
411 |
pot = pot + rfpot |
412 |
#endif |
413 |
endif |
414 |
enddo |
415 |
endif |
416 |
endif |
417 |
|
418 |
|
419 |
#ifdef IS_MPI |
420 |
|
421 |
if (do_pot) then |
422 |
pot = pot_local |
423 |
!! we assume the c code will do the allreduce to get the total potential |
424 |
!! we could do it right here if we needed to... |
425 |
endif |
426 |
|
427 |
if (do_stress) then |
428 |
call mpi_allreduce(tau, tau_Temp,9,mpi_double_precision,mpi_sum, & |
429 |
mpi_comm_world,mpi_err) |
430 |
call mpi_allreduce(virial, virial_Temp,1,mpi_double_precision,mpi_sum, & |
431 |
mpi_comm_world,mpi_err) |
432 |
endif |
433 |
|
434 |
#else |
435 |
|
436 |
if (do_stress) then |
437 |
tau = tau_Temp |
438 |
virial = virial_Temp |
439 |
endif |
440 |
|
441 |
#endif |
442 |
|
443 |
end subroutine do_force_loop |
444 |
|
445 |
subroutine do_pair(i, j, rijsq, d, do_pot, do_stress) |
446 |
|
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 |
logical, intent(inout) :: do_pot, do_stress |
454 |
integer, intent(in) :: i, j |
455 |
real ( kind = dp ), intent(inout) :: rijsq |
456 |
real ( kind = dp ) :: r |
457 |
real ( kind = dp ), intent(inout) :: d(3) |
458 |
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 |
|
463 |
r = sqrt(rijsq) |
464 |
|
465 |
#ifdef IS_MPI |
466 |
|
467 |
me_i = atid_row(i) |
468 |
me_j = atid_col(j) |
469 |
|
470 |
#else |
471 |
|
472 |
me_i = atid(i) |
473 |
me_j = atid(j) |
474 |
|
475 |
#endif |
476 |
|
477 |
|
478 |
if (FF_uses_LJ .and. SimUsesLJ()) then |
479 |
call getElementProperty(atypes, me_i, "is_LJ", is_LJ_i) |
480 |
call getElementProperty(atypes, me_j, "is_LJ", is_LJ_j) |
481 |
|
482 |
if ( is_LJ_i .and. is_LJ_j ) & |
483 |
call do_lj_pair(i, j, d, r, rijsq, pot, f, do_pot, do_stress) |
484 |
endif |
485 |
|
486 |
|
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 |
|
491 |
if ( is_DP_i .and. is_DP_j ) then |
492 |
|
493 |
call do_dipole_pair(i, j, d, r, pot, u_l, f, t, do_pot, do_stress) |
494 |
|
495 |
if (FF_uses_RF .and. SimUsesRF()) then |
496 |
|
497 |
call accumulate_rf(i, j, r, u_l) |
498 |
call rf_correct_forces(i, j, d, r, u_l, f, do_stress) |
499 |
|
500 |
endif |
501 |
|
502 |
endif |
503 |
endif |
504 |
|
505 |
if (FF_uses_Sticky .and. SimUsesSticky()) then |
506 |
|
507 |
call getElementProperty(atypes, me_i, "is_Sticky", is_Sticky_i) |
508 |
call getElementProperty(atypes, me_j, "is_Sticky", is_Sticky_j) |
509 |
|
510 |
if ( is_Sticky_i .and. is_Sticky_j ) then |
511 |
call do_sticky_pair(i, j, d, r, rijsq, A, pot, f, t, & |
512 |
do_pot, do_stress) |
513 |
endif |
514 |
endif |
515 |
|
516 |
end subroutine do_pair |
517 |
|
518 |
|
519 |
subroutine get_interatomic_vector(q_i, q_j, d, r_sq) |
520 |
|
521 |
real (kind = dp), dimension(3) :: q_i |
522 |
real (kind = dp), dimension(3) :: q_j |
523 |
real ( kind = dp ), intent(out) :: r_sq |
524 |
real( kind = dp ) :: d(3) |
525 |
|
526 |
d(1:3) = q_i(1:3) - q_j(1:3) |
527 |
|
528 |
! Wrap back into periodic box if necessary |
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) |
535 |
|
536 |
end subroutine get_interatomic_vector |
537 |
|
538 |
subroutine check_initialization(error) |
539 |
integer, intent(out) :: error |
540 |
|
541 |
error = 0 |
542 |
! Make sure we are properly initialized. |
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!" |
552 |
error = -1 |
553 |
return |
554 |
endif |
555 |
#endif |
556 |
|
557 |
return |
558 |
end subroutine check_initialization |
559 |
|
560 |
|
561 |
subroutine zero_work_arrays() |
562 |
|
563 |
#ifdef IS_MPI |
564 |
|
565 |
q_Row = 0.0_dp |
566 |
q_Col = 0.0_dp |
567 |
|
568 |
u_l_Row = 0.0_dp |
569 |
u_l_Col = 0.0_dp |
570 |
|
571 |
A_Row = 0.0_dp |
572 |
A_Col = 0.0_dp |
573 |
|
574 |
f_Row = 0.0_dp |
575 |
f_Col = 0.0_dp |
576 |
f_Temp = 0.0_dp |
577 |
|
578 |
t_Row = 0.0_dp |
579 |
t_Col = 0.0_dp |
580 |
t_Temp = 0.0_dp |
581 |
|
582 |
pot_Row = 0.0_dp |
583 |
pot_Col = 0.0_dp |
584 |
pot_Temp = 0.0_dp |
585 |
|
586 |
rf_Row = 0.0_dp |
587 |
rf_Col = 0.0_dp |
588 |
rf_Temp = 0.0_dp |
589 |
|
590 |
#endif |
591 |
|
592 |
rf = 0.0_dp |
593 |
tau_Temp = 0.0_dp |
594 |
virial_Temp = 0.0_dp |
595 |
|
596 |
end subroutine zero_work_arrays |
597 |
|
598 |
function skipThisPair(atom1, atom2) result(skip_it) |
599 |
|
600 |
integer, intent(in) :: atom1 |
601 |
integer, intent(in), optional :: atom2 |
602 |
logical :: skip_it |
603 |
integer :: unique_id_1, unique_id_2 |
604 |
integer :: i |
605 |
|
606 |
skip_it = .false. |
607 |
|
608 |
!! there are a number of reasons to skip a pair or a particle |
609 |
!! mostly we do this to exclude atoms who are involved in short |
610 |
!! range interactions (bonds, bends, torsions), but we also need |
611 |
!! to exclude some overcounted interactions that result from |
612 |
!! the parallel decomposition |
613 |
|
614 |
#ifdef IS_MPI |
615 |
!! in MPI, we have to look up the unique IDs for each atom |
616 |
unique_id_1 = tagRow(atom1) |
617 |
#else |
618 |
!! in the normal loop, the atom numbers are unique |
619 |
unique_id_1 = atom1 |
620 |
#endif |
621 |
|
622 |
!! We were called with only one atom, so just check the global exclude |
623 |
!! list for this atom |
624 |
if (.not. present(atom2)) then |
625 |
do i = 1, nExcludes_global |
626 |
if (excludesGlobal(i) == unique_id_1) then |
627 |
skip_it = .true. |
628 |
return |
629 |
end if |
630 |
end do |
631 |
return |
632 |
end if |
633 |
|
634 |
#ifdef IS_MPI |
635 |
unique_id_2 = tagColumn(atom2) |
636 |
#else |
637 |
unique_id_2 = atom2 |
638 |
#endif |
639 |
|
640 |
#ifdef IS_MPI |
641 |
!! this situation should only arise in MPI simulations |
642 |
if (unique_id_1 == unique_id_2) then |
643 |
skip_it = .true. |
644 |
return |
645 |
end if |
646 |
|
647 |
!! this prevents us from doing the pair on multiple processors |
648 |
if (unique_id_1 < unique_id_2) then |
649 |
if (mod(unique_id_1 + unique_id_2,2) == 0) skip_it = .true. |
650 |
return |
651 |
else |
652 |
if (mod(unique_id_1 + unique_id_2,2) == 1) skip_it = .true. |
653 |
endif |
654 |
#endif |
655 |
|
656 |
!! the rest of these situations can happen in all simulations: |
657 |
do i = 1, nExcludes_global |
658 |
if ((excludesGlobal(i) == unique_id_1) .or. & |
659 |
(excludesGlobal(i) == unique_id_2)) then |
660 |
skip_it = .true. |
661 |
return |
662 |
endif |
663 |
enddo |
664 |
|
665 |
do i = 1, nExcludes_local |
666 |
if (excludesLocal(1,i) == unique_id_1) then |
667 |
if (excludesLocal(2,i) == unique_id_2) then |
668 |
skip_it = .true. |
669 |
return |
670 |
endif |
671 |
else |
672 |
if (excludesLocal(1,i) == unique_id_2) then |
673 |
if (excludesLocal(2,i) == unique_id_1) then |
674 |
skip_it = .true. |
675 |
return |
676 |
endif |
677 |
endif |
678 |
endif |
679 |
end do |
680 |
|
681 |
return |
682 |
end function skipThisPair |
683 |
|
684 |
function FF_UsesDirectionalAtoms() result(doesit) |
685 |
logical :: doesit |
686 |
doesit = FF_uses_dipoles .or. FF_uses_sticky .or. & |
687 |
FF_uses_GB .or. FF_uses_RF |
688 |
end function FF_UsesDirectionalAtoms |
689 |
|
690 |
function FF_RequiresPrepairCalc() result(doesit) |
691 |
logical :: doesit |
692 |
doesit = FF_uses_EAM |
693 |
end function FF_RequiresPrepairCalc |
694 |
|
695 |
function FF_RequiresPostpairCalc() result(doesit) |
696 |
logical :: doesit |
697 |
doesit = FF_uses_RF |
698 |
end function FF_RequiresPostpairCalc |
699 |
|
700 |
end module do_Forces |