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 1.21 2003-03-17 20:42:57 gezelter Exp $, $Date: 2003-03-17 20:42:57 $, $Name: not supported by cvs2svn $, $Revision: 1.21 $ |
8 |
|
9 |
module do_Forces |
10 |
use simulation |
11 |
use definitions |
12 |
use atype_module |
13 |
use neighborLists |
14 |
use lj |
15 |
use sticky_pair |
16 |
use dipole_dipole |
17 |
use reaction_field |
18 |
#ifdef IS_MPI |
19 |
use mpiSimulation |
20 |
#endif |
21 |
|
22 |
implicit none |
23 |
PRIVATE |
24 |
|
25 |
#define __FORTRAN90 |
26 |
#include "fForceField.h" |
27 |
|
28 |
type (ffstruct), public :: thisFF |
29 |
|
30 |
logical, save :: do_forces_initialized = .false. |
31 |
logical, save :: FF_uses_LJ |
32 |
logical, save :: FF_uses_sticky |
33 |
logical, save :: FF_uses_dipoles |
34 |
logical, save :: FF_uses_RF |
35 |
logical, save :: FF_uses_GB |
36 |
logical, save :: FF_uses_EAM |
37 |
|
38 |
public :: init_FF |
39 |
public :: do_force_loop |
40 |
|
41 |
contains |
42 |
|
43 |
subroutine init_FF(setThisFF, thisStat) |
44 |
|
45 |
type (ffstruct) :: setThisFF |
46 |
|
47 |
integer, intent(out) :: thisStat |
48 |
integer :: my_status, nMatches |
49 |
integer, pointer :: MatchList(:) |
50 |
|
51 |
!! assume things are copacetic, unless they aren't |
52 |
thisStat = 0 |
53 |
|
54 |
thisFF = setThisFF |
55 |
|
56 |
!! Fortran's version of a cast: |
57 |
FF_uses_RF = thisFF%use_RF |
58 |
|
59 |
!! init_FF is called *after* all of the atom types have been |
60 |
!! defined in atype_module using the new_atype subroutine. |
61 |
!! |
62 |
!! this will scan through the known atypes and figure out what |
63 |
!! interactions are used by the force field. |
64 |
|
65 |
FF_uses_LJ = .false. |
66 |
FF_uses_sticky = .false. |
67 |
FF_uses_dipoles = .false. |
68 |
FF_uses_GB = .false. |
69 |
FF_uses_EAM = .false. |
70 |
|
71 |
call getMatchingElementList(atypes, "is_LJ", .true., nMatches, MatchList) |
72 |
deallocate(MatchList) |
73 |
if (nMatches .gt. 0) FF_uses_LJ = .true. |
74 |
|
75 |
call getMatchingElementList(atypes, "is_DP", .true., nMatches, MatchList) |
76 |
deallocate(MatchList) |
77 |
if (nMatches .gt. 0) FF_uses_dipoles = .true. |
78 |
|
79 |
call getMatchingElementList(atypes, "is_Sticky", .true., nMatches, & |
80 |
MatchList) |
81 |
deallocate(MatchList) |
82 |
if (nMatches .gt. 0) FF_uses_Sticky = .true. |
83 |
|
84 |
call getMatchingElementList(atypes, "is_GB", .true., nMatches, MatchList) |
85 |
deallocate(MatchList) |
86 |
if (nMatches .gt. 0) FF_uses_GB = .true. |
87 |
|
88 |
call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList) |
89 |
deallocate(MatchList) |
90 |
if (nMatches .gt. 0) FF_uses_EAM = .true. |
91 |
|
92 |
!! check to make sure the FF_uses_RF setting makes sense |
93 |
|
94 |
if (FF_uses_RF) then |
95 |
if (FF_uses_dipoles) then |
96 |
call initialize_rf() |
97 |
else |
98 |
write(default_error,*) 'Using Reaction Field with no dipoles? Huh?' |
99 |
thisStat = -1 |
100 |
return |
101 |
endif |
102 |
endif |
103 |
|
104 |
if (FF_uses_LJ) then |
105 |
|
106 |
select case (thisFF%LJ_Mixing_Policy) |
107 |
case (thisFF%LB_MIXING_RULE) |
108 |
call init_lj_FF('LB', my_status) |
109 |
case (thiFF%EXPLICIT_MIXING_RULE) |
110 |
call init_lj_FF('Explicity, my_status) |
111 |
case default |
112 |
write(default_error,*) 'unknown LJ Mixing Policy!' |
113 |
thisStat = -1 |
114 |
return |
115 |
end select |
116 |
if (my_status /= 0) then |
117 |
thisStat = -1 |
118 |
return |
119 |
end if |
120 |
endif |
121 |
|
122 |
if (FF_uses_sticky) then |
123 |
call check_sticky_FF(my_status) |
124 |
if (my_status /= 0) then |
125 |
thisStat = -1 |
126 |
return |
127 |
end if |
128 |
endif |
129 |
|
130 |
|
131 |
do_forces_initialized = .true. |
132 |
|
133 |
end subroutine init_FF |
134 |
|
135 |
|
136 |
|
137 |
!! Does force loop over i,j pairs. Calls do_pair to calculates forces. |
138 |
a!-------------------------------------------------------------> |
139 |
subroutine do_force_loop(q, A, u_l, f, t, tau, pot, do_pot_c, do_stress_c, & |
140 |
error) |
141 |
!! Position array provided by C, dimensioned by getNlocal |
142 |
real ( kind = dp ), dimension(3,getNlocal()) :: q |
143 |
!! Rotation Matrix for each long range particle in simulation. |
144 |
real( kind = dp), dimension(9,getNlocal()) :: A |
145 |
!! Unit vectors for dipoles (lab frame) |
146 |
real( kind = dp ), dimension(3,getNlocal()) :: u_l |
147 |
!! Force array provided by C, dimensioned by getNlocal |
148 |
real ( kind = dp ), dimension(3,getNlocal()) :: f |
149 |
!! Torsion array provided by C, dimensioned by getNlocal |
150 |
real( kind = dp ), dimension(3,getNlocal()) :: t |
151 |
!! Stress Tensor |
152 |
real( kind = dp), dimension(9) :: tau |
153 |
real ( kind = dp ) :: pot |
154 |
logical ( kind = 2) :: do_pot_c, do_stress_c |
155 |
logical :: do_pot |
156 |
logical :: do_stress |
157 |
#ifdef IS_MPI |
158 |
real( kind = DP ) :: pot_local |
159 |
integer :: nrow |
160 |
integer :: ncol |
161 |
#endif |
162 |
integer :: nlocal |
163 |
integer :: natoms |
164 |
logical :: update_nlist |
165 |
integer :: i, j, jbeg, jend, jnab |
166 |
integer :: nlist |
167 |
real( kind = DP ) :: rijsq, rlistsq, rcutsq, rlist, rcut |
168 |
real(kind=dp),dimension(3) :: d |
169 |
real(kind=dp) :: rfpot, mu_i, virial |
170 |
integer :: me_i |
171 |
logical :: is_dp_i |
172 |
integer :: neighborListSize |
173 |
integer :: listerror, error |
174 |
integer :: localError |
175 |
|
176 |
!! initialize local variables |
177 |
|
178 |
#ifdef IS_MPI |
179 |
nlocal = getNlocal() |
180 |
nrow = getNrow(plan_row) |
181 |
ncol = getNcol(plan_col) |
182 |
#else |
183 |
nlocal = getNlocal() |
184 |
natoms = nlocal |
185 |
#endif |
186 |
|
187 |
call getRcut(rcut,rc2=rcutsq) |
188 |
call getRlist(rlist,rlistsq) |
189 |
|
190 |
call check_initialization(localError) |
191 |
if ( localError .ne. 0 ) then |
192 |
error = -1 |
193 |
return |
194 |
end if |
195 |
call zero_work_arrays() |
196 |
|
197 |
do_pot = do_pot_c |
198 |
do_stress = do_stress_c |
199 |
|
200 |
! Gather all information needed by all force loops: |
201 |
|
202 |
#ifdef IS_MPI |
203 |
|
204 |
call gather(q,q_Row,plan_row3d) |
205 |
call gather(q,q_Col,plan_col3d) |
206 |
|
207 |
if (FF_UsesDirectionalAtoms() .and. SimUsesDirectionalAtoms()) then |
208 |
call gather(u_l,u_l_Row,plan_row3d) |
209 |
call gather(u_l,u_l_Col,plan_col3d) |
210 |
|
211 |
call gather(A,A_Row,plan_row_rotation) |
212 |
call gather(A,A_Col,plan_col_rotation) |
213 |
endif |
214 |
|
215 |
#endif |
216 |
|
217 |
if (FF_RequiresPrepairCalc() .and. SimRequiresPrepairCalc()) then |
218 |
!! See if we need to update neighbor lists |
219 |
call checkNeighborList(nlocal, q, rcut, rlist, update_nlist) |
220 |
!! if_mpi_gather_stuff_for_prepair |
221 |
!! do_prepair_loop_if_needed |
222 |
!! if_mpi_scatter_stuff_from_prepair |
223 |
!! if_mpi_gather_stuff_from_prepair_to_main_loop |
224 |
else |
225 |
!! See if we need to update neighbor lists |
226 |
call checkNeighborList(nlocal, q, rcut, rlist, update_nlist) |
227 |
endif |
228 |
|
229 |
#ifdef IS_MPI |
230 |
|
231 |
if (update_nlist) then |
232 |
|
233 |
!! save current configuration, construct neighbor list, |
234 |
!! and calculate forces |
235 |
call saveNeighborList(q) |
236 |
|
237 |
neighborListSize = getNeighborListSize() |
238 |
nlist = 0 |
239 |
|
240 |
do i = 1, nrow |
241 |
point(i) = nlist + 1 |
242 |
|
243 |
inner: do j = 1, ncol |
244 |
|
245 |
if (skipThisPair(i,j)) cycle inner |
246 |
|
247 |
call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) |
248 |
|
249 |
if (rijsq < rlistsq) then |
250 |
|
251 |
nlist = nlist + 1 |
252 |
|
253 |
if (nlist > neighborListSize) then |
254 |
call expandNeighborList(nlocal, listerror) |
255 |
if (listerror /= 0) then |
256 |
error = -1 |
257 |
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
258 |
return |
259 |
end if |
260 |
endif |
261 |
|
262 |
list(nlist) = j |
263 |
|
264 |
if (rijsq < rcutsq) then |
265 |
call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
266 |
u_l, A, f, t) |
267 |
endif |
268 |
endif |
269 |
enddo inner |
270 |
enddo |
271 |
|
272 |
point(nrow + 1) = nlist + 1 |
273 |
|
274 |
else !! (of update_check) |
275 |
|
276 |
! use the list to find the neighbors |
277 |
do i = 1, nrow |
278 |
JBEG = POINT(i) |
279 |
JEND = POINT(i+1) - 1 |
280 |
! check thiat molecule i has neighbors |
281 |
if (jbeg .le. jend) then |
282 |
|
283 |
do jnab = jbeg, jend |
284 |
j = list(jnab) |
285 |
|
286 |
call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) |
287 |
call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
288 |
u_l, A, f, t) |
289 |
|
290 |
enddo |
291 |
endif |
292 |
enddo |
293 |
endif |
294 |
|
295 |
#else |
296 |
|
297 |
if (update_nlist) then |
298 |
|
299 |
! save current configuration, contruct neighbor list, |
300 |
! and calculate forces |
301 |
call saveNeighborList(q) |
302 |
|
303 |
neighborListSize = getNeighborListSize() |
304 |
nlist = 0 |
305 |
|
306 |
do i = 1, natoms-1 |
307 |
point(i) = nlist + 1 |
308 |
|
309 |
inner: do j = i+1, natoms |
310 |
|
311 |
if (skipThisPair(i,j)) cycle inner |
312 |
|
313 |
call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
314 |
|
315 |
if (rijsq < rlistsq) then |
316 |
|
317 |
nlist = nlist + 1 |
318 |
|
319 |
if (nlist > neighborListSize) then |
320 |
call expandList(natoms, listerror) |
321 |
if (listerror /= 0) then |
322 |
error = -1 |
323 |
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
324 |
return |
325 |
end if |
326 |
endif |
327 |
|
328 |
list(nlist) = j |
329 |
|
330 |
if (rijsq < rcutsq) then |
331 |
call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
332 |
u_l, A, f, t) |
333 |
endif |
334 |
endif |
335 |
enddo inner |
336 |
enddo |
337 |
|
338 |
point(natoms) = nlist + 1 |
339 |
|
340 |
else !! (update) |
341 |
|
342 |
! use the list to find the neighbors |
343 |
do i = 1, natoms-1 |
344 |
JBEG = POINT(i) |
345 |
JEND = POINT(i+1) - 1 |
346 |
! check thiat molecule i has neighbors |
347 |
if (jbeg .le. jend) then |
348 |
|
349 |
do jnab = jbeg, jend |
350 |
j = list(jnab) |
351 |
|
352 |
call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
353 |
call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
354 |
u_l, A, f, t) |
355 |
|
356 |
enddo |
357 |
endif |
358 |
enddo |
359 |
endif |
360 |
|
361 |
#endif |
362 |
|
363 |
! phew, done with main loop. |
364 |
|
365 |
#ifdef IS_MPI |
366 |
!!distribute forces |
367 |
|
368 |
call scatter(f_Row,f,plan_row3d) |
369 |
call scatter(f_Col,f_temp,plan_col3d) |
370 |
do i = 1,nlocal |
371 |
f(1:3,i) = f(1:3,i) + f_temp(1:3,i) |
372 |
end do |
373 |
|
374 |
if (FF_UsesDirectionalAtoms() .and. SimUsesDirectionalAtoms()) then |
375 |
call scatter(t_Row,t,plan_row3d) |
376 |
call scatter(t_Col,t_temp,plan_col3d) |
377 |
|
378 |
do i = 1,nlocal |
379 |
t(1:3,i) = t(1:3,i) + t_temp(1:3,i) |
380 |
end do |
381 |
endif |
382 |
|
383 |
if (do_pot) then |
384 |
! scatter/gather pot_row into the members of my column |
385 |
call scatter(pot_Row, pot_Temp, plan_row) |
386 |
|
387 |
! scatter/gather pot_local into all other procs |
388 |
! add resultant to get total pot |
389 |
do i = 1, nlocal |
390 |
pot_local = pot_local + pot_Temp(i) |
391 |
enddo |
392 |
|
393 |
pot_Temp = 0.0_DP |
394 |
|
395 |
call scatter(pot_Col, pot_Temp, plan_col) |
396 |
do i = 1, nlocal |
397 |
pot_local = pot_local + pot_Temp(i) |
398 |
enddo |
399 |
|
400 |
endif |
401 |
#endif |
402 |
|
403 |
if (FF_RequiresPostpairCalc() .and. SimRequiresPostpairCalc()) then |
404 |
|
405 |
if (FF_uses_RF .and. SimUsesRF()) then |
406 |
|
407 |
#ifdef IS_MPI |
408 |
call scatter(rf_Row,rf,plan_row3d) |
409 |
call scatter(rf_Col,rf_Temp,plan_col3d) |
410 |
do i = 1,nlocal |
411 |
rf(1:3,i) = rf(1:3,i) + rf_Temp(1:3,i) |
412 |
end do |
413 |
#endif |
414 |
|
415 |
do i = 1, getNlocal() |
416 |
|
417 |
rfpot = 0.0_DP |
418 |
#ifdef IS_MPI |
419 |
me_i = atid_row(i) |
420 |
#else |
421 |
me_i = atid(i) |
422 |
#endif |
423 |
call getElementProperty(atypes, me_i, "is_DP", is_DP_i) |
424 |
if ( is_DP_i ) then |
425 |
call getElementProperty(atypes, me_i, "dipole_moment", mu_i) |
426 |
!! The reaction field needs to include a self contribution |
427 |
!! to the field: |
428 |
call accumulate_self_rf(i, mu_i, u_l) |
429 |
!! Get the reaction field contribution to the |
430 |
!! potential and torques: |
431 |
call reaction_field_final(i, mu_i, u_l, rfpot, t, do_pot) |
432 |
#ifdef IS_MPI |
433 |
pot_local = pot_local + rfpot |
434 |
#else |
435 |
pot = pot + rfpot |
436 |
#endif |
437 |
endif |
438 |
enddo |
439 |
endif |
440 |
endif |
441 |
|
442 |
|
443 |
#ifdef IS_MPI |
444 |
|
445 |
if (do_pot) then |
446 |
pot = pot_local |
447 |
!! we assume the c code will do the allreduce to get the total potential |
448 |
!! we could do it right here if we needed to... |
449 |
endif |
450 |
|
451 |
if (do_stress) then |
452 |
call mpi_allreduce(tau, tau_Temp,9,mpi_double_precision,mpi_sum, & |
453 |
mpi_comm_world,mpi_err) |
454 |
call mpi_allreduce(virial, virial_Temp,1,mpi_double_precision,mpi_sum, & |
455 |
mpi_comm_world,mpi_err) |
456 |
endif |
457 |
|
458 |
#else |
459 |
|
460 |
if (do_stress) then |
461 |
tau = tau_Temp |
462 |
virial = virial_Temp |
463 |
endif |
464 |
|
465 |
#endif |
466 |
|
467 |
end subroutine do_force_loop |
468 |
|
469 |
subroutine do_pair(i, j, rijsq, d, do_pot, do_stress, u_l, A, f, t) |
470 |
|
471 |
real( kind = dp ) :: pot |
472 |
real( kind = dp ), dimension(3,getNlocal()) :: u_l |
473 |
real (kind=dp), dimension(9,getNlocal()) :: A |
474 |
real (kind=dp), dimension(3,getNlocal()) :: f |
475 |
real (kind=dp), dimension(3,getNlocal()) :: t |
476 |
|
477 |
logical, intent(inout) :: do_pot, do_stress |
478 |
integer, intent(in) :: i, j |
479 |
real ( kind = dp ), intent(inout) :: rijsq |
480 |
real ( kind = dp ) :: r |
481 |
real ( kind = dp ), intent(inout) :: d(3) |
482 |
logical :: is_LJ_i, is_LJ_j |
483 |
logical :: is_DP_i, is_DP_j |
484 |
logical :: is_Sticky_i, is_Sticky_j |
485 |
integer :: me_i, me_j |
486 |
|
487 |
r = sqrt(rijsq) |
488 |
|
489 |
#ifdef IS_MPI |
490 |
|
491 |
me_i = atid_row(i) |
492 |
me_j = atid_col(j) |
493 |
|
494 |
#else |
495 |
|
496 |
me_i = atid(i) |
497 |
me_j = atid(j) |
498 |
|
499 |
#endif |
500 |
|
501 |
if (FF_uses_LJ .and. SimUsesLJ()) then |
502 |
call getElementProperty(atypes, me_i, "is_LJ", is_LJ_i) |
503 |
call getElementProperty(atypes, me_j, "is_LJ", is_LJ_j) |
504 |
|
505 |
if ( is_LJ_i .and. is_LJ_j ) & |
506 |
call do_lj_pair(i, j, d, r, rijsq, pot, f, do_pot, do_stress) |
507 |
endif |
508 |
|
509 |
if (FF_uses_dipoles .and. SimUsesDipoles()) then |
510 |
call getElementProperty(atypes, me_i, "is_DP", is_DP_i) |
511 |
call getElementProperty(atypes, me_j, "is_DP", is_DP_j) |
512 |
|
513 |
if ( is_DP_i .and. is_DP_j ) then |
514 |
|
515 |
call do_dipole_pair(i, j, d, r, pot, u_l, f, t, do_pot, do_stress) |
516 |
|
517 |
if (FF_uses_RF .and. SimUsesRF()) then |
518 |
|
519 |
call accumulate_rf(i, j, r, u_l) |
520 |
call rf_correct_forces(i, j, d, r, u_l, f, do_stress) |
521 |
|
522 |
endif |
523 |
|
524 |
endif |
525 |
endif |
526 |
|
527 |
if (FF_uses_Sticky .and. SimUsesSticky()) then |
528 |
|
529 |
call getElementProperty(atypes, me_i, "is_Sticky", is_Sticky_i) |
530 |
call getElementProperty(atypes, me_j, "is_Sticky", is_Sticky_j) |
531 |
|
532 |
if ( is_Sticky_i .and. is_Sticky_j ) then |
533 |
call do_sticky_pair(i, j, d, r, rijsq, A, pot, f, t, & |
534 |
do_pot, do_stress) |
535 |
endif |
536 |
endif |
537 |
|
538 |
end subroutine do_pair |
539 |
|
540 |
|
541 |
subroutine get_interatomic_vector(q_i, q_j, d, r_sq) |
542 |
|
543 |
real (kind = dp), dimension(3) :: q_i |
544 |
real (kind = dp), dimension(3) :: q_j |
545 |
real ( kind = dp ), intent(out) :: r_sq |
546 |
real( kind = dp ) :: d(3) |
547 |
|
548 |
d(1:3) = q_i(1:3) - q_j(1:3) |
549 |
|
550 |
! Wrap back into periodic box if necessary |
551 |
if ( SimUsesPBC() ) then |
552 |
d(1:3) = d(1:3) - box(1:3) * sign(1.0_dp,box(1:3)) * & |
553 |
int(abs(d(1:3)/box(1:3) + 0.5_dp)) |
554 |
endif |
555 |
|
556 |
r_sq = dot_product(d,d) |
557 |
|
558 |
end subroutine get_interatomic_vector |
559 |
|
560 |
subroutine check_initialization(error) |
561 |
integer, intent(out) :: error |
562 |
|
563 |
error = 0 |
564 |
! Make sure we are properly initialized. |
565 |
if (.not. do_forces_initialized) then |
566 |
write(default_error,*) "ERROR: do_Forces has not been initialized!" |
567 |
error = -1 |
568 |
return |
569 |
endif |
570 |
|
571 |
#ifdef IS_MPI |
572 |
if (.not. isMPISimSet()) then |
573 |
write(default_error,*) "ERROR: mpiSimulation has not been initialized!" |
574 |
error = -1 |
575 |
return |
576 |
endif |
577 |
#endif |
578 |
|
579 |
return |
580 |
end subroutine check_initialization |
581 |
|
582 |
|
583 |
subroutine zero_work_arrays() |
584 |
|
585 |
#ifdef IS_MPI |
586 |
|
587 |
q_Row = 0.0_dp |
588 |
q_Col = 0.0_dp |
589 |
|
590 |
u_l_Row = 0.0_dp |
591 |
u_l_Col = 0.0_dp |
592 |
|
593 |
A_Row = 0.0_dp |
594 |
A_Col = 0.0_dp |
595 |
|
596 |
f_Row = 0.0_dp |
597 |
f_Col = 0.0_dp |
598 |
f_Temp = 0.0_dp |
599 |
|
600 |
t_Row = 0.0_dp |
601 |
t_Col = 0.0_dp |
602 |
t_Temp = 0.0_dp |
603 |
|
604 |
pot_Row = 0.0_dp |
605 |
pot_Col = 0.0_dp |
606 |
pot_Temp = 0.0_dp |
607 |
|
608 |
rf_Row = 0.0_dp |
609 |
rf_Col = 0.0_dp |
610 |
rf_Temp = 0.0_dp |
611 |
|
612 |
#endif |
613 |
|
614 |
rf = 0.0_dp |
615 |
tau_Temp = 0.0_dp |
616 |
virial_Temp = 0.0_dp |
617 |
|
618 |
end subroutine zero_work_arrays |
619 |
|
620 |
function skipThisPair(atom1, atom2) result(skip_it) |
621 |
|
622 |
integer, intent(in) :: atom1 |
623 |
integer, intent(in), optional :: atom2 |
624 |
logical :: skip_it |
625 |
integer :: unique_id_1, unique_id_2 |
626 |
integer :: i |
627 |
|
628 |
skip_it = .false. |
629 |
|
630 |
!! there are a number of reasons to skip a pair or a particle |
631 |
!! mostly we do this to exclude atoms who are involved in short |
632 |
!! range interactions (bonds, bends, torsions), but we also need |
633 |
!! to exclude some overcounted interactions that result from |
634 |
!! the parallel decomposition |
635 |
|
636 |
#ifdef IS_MPI |
637 |
!! in MPI, we have to look up the unique IDs for each atom |
638 |
unique_id_1 = tagRow(atom1) |
639 |
#else |
640 |
!! in the normal loop, the atom numbers are unique |
641 |
unique_id_1 = atom1 |
642 |
#endif |
643 |
|
644 |
!! We were called with only one atom, so just check the global exclude |
645 |
!! list for this atom |
646 |
if (.not. present(atom2)) then |
647 |
do i = 1, nExcludes_global |
648 |
if (excludesGlobal(i) == unique_id_1) then |
649 |
skip_it = .true. |
650 |
return |
651 |
end if |
652 |
end do |
653 |
return |
654 |
end if |
655 |
|
656 |
#ifdef IS_MPI |
657 |
unique_id_2 = tagColumn(atom2) |
658 |
#else |
659 |
unique_id_2 = atom2 |
660 |
#endif |
661 |
|
662 |
#ifdef IS_MPI |
663 |
!! this situation should only arise in MPI simulations |
664 |
if (unique_id_1 == unique_id_2) then |
665 |
skip_it = .true. |
666 |
return |
667 |
end if |
668 |
|
669 |
!! this prevents us from doing the pair on multiple processors |
670 |
if (unique_id_1 < unique_id_2) then |
671 |
if (mod(unique_id_1 + unique_id_2,2) == 0) skip_it = .true. |
672 |
return |
673 |
else |
674 |
if (mod(unique_id_1 + unique_id_2,2) == 1) skip_it = .true. |
675 |
endif |
676 |
#endif |
677 |
|
678 |
!! the rest of these situations can happen in all simulations: |
679 |
do i = 1, nExcludes_global |
680 |
if ((excludesGlobal(i) == unique_id_1) .or. & |
681 |
(excludesGlobal(i) == unique_id_2)) then |
682 |
skip_it = .true. |
683 |
return |
684 |
endif |
685 |
enddo |
686 |
|
687 |
do i = 1, nExcludes_local |
688 |
if (excludesLocal(1,i) == unique_id_1) then |
689 |
if (excludesLocal(2,i) == unique_id_2) then |
690 |
skip_it = .true. |
691 |
return |
692 |
endif |
693 |
else |
694 |
if (excludesLocal(1,i) == unique_id_2) then |
695 |
if (excludesLocal(2,i) == unique_id_1) then |
696 |
skip_it = .true. |
697 |
return |
698 |
endif |
699 |
endif |
700 |
endif |
701 |
end do |
702 |
|
703 |
return |
704 |
end function skipThisPair |
705 |
|
706 |
function FF_UsesDirectionalAtoms() result(doesit) |
707 |
logical :: doesit |
708 |
doesit = FF_uses_dipoles .or. FF_uses_sticky .or. & |
709 |
FF_uses_GB .or. FF_uses_RF |
710 |
end function FF_UsesDirectionalAtoms |
711 |
|
712 |
function FF_RequiresPrepairCalc() result(doesit) |
713 |
logical :: doesit |
714 |
doesit = FF_uses_EAM |
715 |
end function FF_RequiresPrepairCalc |
716 |
|
717 |
function FF_RequiresPostpairCalc() result(doesit) |
718 |
logical :: doesit |
719 |
doesit = FF_uses_RF |
720 |
end function FF_RequiresPostpairCalc |
721 |
|
722 |
end module do_Forces |