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 1.29 2003-08-13 21:20:20 chuckv Exp $, $Date: 2003-08-13 21:20:20 $, $Name: not supported by cvs2svn $, $Revision: 1.29 $ |
8 |
|
9 |
module do_Forces |
10 |
use force_globals |
11 |
use simulation |
12 |
use definitions |
13 |
use atype_module |
14 |
use neighborLists |
15 |
use lj |
16 |
use sticky_pair |
17 |
use dipole_dipole |
18 |
use reaction_field |
19 |
use gb_pair |
20 |
use vector_class |
21 |
use eam |
22 |
use status |
23 |
#ifdef IS_MPI |
24 |
use mpiSimulation |
25 |
#endif |
26 |
|
27 |
implicit none |
28 |
PRIVATE |
29 |
|
30 |
#define __FORTRAN90 |
31 |
#include "fForceField.h" |
32 |
|
33 |
logical, save :: do_forces_initialized = .false., haveRlist = .false. |
34 |
logical, save :: havePolicies = .false. |
35 |
logical, save :: FF_uses_LJ |
36 |
logical, save :: FF_uses_sticky |
37 |
logical, save :: FF_uses_dipoles |
38 |
logical, save :: FF_uses_RF |
39 |
logical, save :: FF_uses_GB |
40 |
logical, save :: FF_uses_EAM |
41 |
|
42 |
real(kind=dp), save :: rlist, rlistsq |
43 |
|
44 |
public :: init_FF |
45 |
public :: do_force_loop |
46 |
public :: setRlistDF |
47 |
|
48 |
#ifdef PROFILE |
49 |
real(kind = dp) :: forceTime |
50 |
real(kind = dp) :: forceTimeInitial, forceTimeFinal |
51 |
real(kind = dp) :: globalForceTime |
52 |
real(kind = dp) :: maxForceTime |
53 |
integer, save :: nloops = 0 |
54 |
#endif |
55 |
|
56 |
contains |
57 |
|
58 |
subroutine setRlistDF( this_rlist ) |
59 |
|
60 |
real(kind=dp) :: this_rlist |
61 |
|
62 |
rlist = this_rlist |
63 |
rlistsq = rlist * rlist |
64 |
|
65 |
haveRlist = .true. |
66 |
if( havePolicies ) do_forces_initialized = .true. |
67 |
|
68 |
end subroutine setRlistDF |
69 |
|
70 |
subroutine init_FF(LJMIXPOLICY, use_RF_c, thisStat) |
71 |
|
72 |
integer, intent(in) :: LJMIXPOLICY |
73 |
logical, intent(in) :: use_RF_c |
74 |
|
75 |
integer, intent(out) :: thisStat |
76 |
integer :: my_status, nMatches |
77 |
integer, pointer :: MatchList(:) => null() |
78 |
real(kind=dp) :: rcut, rrf, rt, dielect |
79 |
|
80 |
!! assume things are copacetic, unless they aren't |
81 |
thisStat = 0 |
82 |
|
83 |
!! Fortran's version of a cast: |
84 |
FF_uses_RF = use_RF_c |
85 |
|
86 |
!! init_FF is called *after* all of the atom types have been |
87 |
!! defined in atype_module using the new_atype subroutine. |
88 |
!! |
89 |
!! this will scan through the known atypes and figure out what |
90 |
!! interactions are used by the force field. |
91 |
|
92 |
FF_uses_LJ = .false. |
93 |
FF_uses_sticky = .false. |
94 |
FF_uses_dipoles = .false. |
95 |
FF_uses_GB = .false. |
96 |
FF_uses_EAM = .false. |
97 |
|
98 |
call getMatchingElementList(atypes, "is_LJ", .true., nMatches, MatchList) |
99 |
if (nMatches .gt. 0) FF_uses_LJ = .true. |
100 |
|
101 |
call getMatchingElementList(atypes, "is_DP", .true., nMatches, MatchList) |
102 |
if (nMatches .gt. 0) FF_uses_dipoles = .true. |
103 |
|
104 |
call getMatchingElementList(atypes, "is_Sticky", .true., nMatches, & |
105 |
MatchList) |
106 |
if (nMatches .gt. 0) FF_uses_Sticky = .true. |
107 |
|
108 |
call getMatchingElementList(atypes, "is_GB", .true., nMatches, MatchList) |
109 |
if (nMatches .gt. 0) FF_uses_GB = .true. |
110 |
|
111 |
call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList) |
112 |
if (nMatches .gt. 0) FF_uses_EAM = .true. |
113 |
|
114 |
!! check to make sure the FF_uses_RF setting makes sense |
115 |
|
116 |
if (FF_uses_dipoles) then |
117 |
if (FF_uses_RF) then |
118 |
dielect = getDielect() |
119 |
call initialize_rf(dielect) |
120 |
endif |
121 |
else |
122 |
if (FF_uses_RF) then |
123 |
write(default_error,*) 'Using Reaction Field with no dipoles? Huh?' |
124 |
thisStat = -1 |
125 |
return |
126 |
endif |
127 |
endif |
128 |
|
129 |
if (FF_uses_LJ) then |
130 |
|
131 |
select case (LJMIXPOLICY) |
132 |
case (LB_MIXING_RULE) |
133 |
call init_lj_FF(LB_MIXING_RULE, my_status) |
134 |
case (EXPLICIT_MIXING_RULE) |
135 |
call init_lj_FF(EXPLICIT_MIXING_RULE, my_status) |
136 |
case default |
137 |
write(default_error,*) 'unknown LJ Mixing Policy!' |
138 |
thisStat = -1 |
139 |
return |
140 |
end select |
141 |
if (my_status /= 0) then |
142 |
thisStat = -1 |
143 |
return |
144 |
end if |
145 |
endif |
146 |
|
147 |
if (FF_uses_sticky) then |
148 |
call check_sticky_FF(my_status) |
149 |
if (my_status /= 0) then |
150 |
thisStat = -1 |
151 |
return |
152 |
end if |
153 |
endif |
154 |
|
155 |
|
156 |
if (FF_uses_EAM) then |
157 |
call init_EAM_FF(my_status) |
158 |
if (my_status /= 0) then |
159 |
thisStat = -1 |
160 |
return |
161 |
end if |
162 |
endif |
163 |
|
164 |
|
165 |
|
166 |
if (FF_uses_GB) then |
167 |
call check_gb_pair_FF(my_status) |
168 |
if (my_status .ne. 0) then |
169 |
thisStat = -1 |
170 |
return |
171 |
endif |
172 |
endif |
173 |
|
174 |
if (FF_uses_GB .and. FF_uses_LJ) then |
175 |
endif |
176 |
if (.not. do_forces_initialized) then |
177 |
!! Create neighbor lists |
178 |
call expandNeighborList(getNlocal(), my_status) |
179 |
if (my_Status /= 0) then |
180 |
write(default_error,*) "SimSetup: ExpandNeighborList returned error." |
181 |
thisStat = -1 |
182 |
return |
183 |
endif |
184 |
endif |
185 |
|
186 |
|
187 |
havePolicies = .true. |
188 |
if( haveRlist ) do_forces_initialized = .true. |
189 |
|
190 |
end subroutine init_FF |
191 |
|
192 |
|
193 |
!! Does force loop over i,j pairs. Calls do_pair to calculates forces. |
194 |
!-------------------------------------------------------------> |
195 |
subroutine do_force_loop(q, A, u_l, f, t, tau, pot, do_pot_c, do_stress_c, & |
196 |
error) |
197 |
!! Position array provided by C, dimensioned by getNlocal |
198 |
real ( kind = dp ), dimension(3,getNlocal()) :: q |
199 |
!! Rotation Matrix for each long range particle in simulation. |
200 |
real( kind = dp), dimension(9,getNlocal()) :: A |
201 |
!! Unit vectors for dipoles (lab frame) |
202 |
real( kind = dp ), dimension(3,getNlocal()) :: u_l |
203 |
!! Force array provided by C, dimensioned by getNlocal |
204 |
real ( kind = dp ), dimension(3,getNlocal()) :: f |
205 |
!! Torsion array provided by C, dimensioned by getNlocal |
206 |
real( kind = dp ), dimension(3,getNlocal()) :: t |
207 |
!! Stress Tensor |
208 |
real( kind = dp), dimension(9) :: tau |
209 |
real ( kind = dp ) :: pot |
210 |
logical ( kind = 2) :: do_pot_c, do_stress_c |
211 |
logical :: do_pot |
212 |
logical :: do_stress |
213 |
#ifdef IS_MPI |
214 |
real( kind = DP ) :: pot_local |
215 |
integer :: nrow |
216 |
integer :: ncol |
217 |
integer :: nprocs |
218 |
#endif |
219 |
integer :: nlocal |
220 |
integer :: natoms |
221 |
logical :: update_nlist |
222 |
integer :: i, j, jbeg, jend, jnab |
223 |
integer :: nlist |
224 |
real( kind = DP ) :: rijsq |
225 |
real(kind=dp),dimension(3) :: d |
226 |
real(kind=dp) :: rfpot, mu_i, virial |
227 |
integer :: me_i |
228 |
logical :: is_dp_i |
229 |
integer :: neighborListSize |
230 |
integer :: listerror, error |
231 |
integer :: localError |
232 |
|
233 |
real(kind=dp) :: listSkin = 1.0 |
234 |
|
235 |
|
236 |
!! initialize local variables |
237 |
|
238 |
#ifdef IS_MPI |
239 |
pot_local = 0.0_dp |
240 |
nlocal = getNlocal() |
241 |
nrow = getNrow(plan_row) |
242 |
ncol = getNcol(plan_col) |
243 |
#else |
244 |
nlocal = getNlocal() |
245 |
natoms = nlocal |
246 |
#endif |
247 |
|
248 |
call check_initialization(localError) |
249 |
if ( localError .ne. 0 ) then |
250 |
call handleError("do_force_loop","Not Initialized") |
251 |
error = -1 |
252 |
return |
253 |
end if |
254 |
call zero_work_arrays() |
255 |
|
256 |
do_pot = do_pot_c |
257 |
do_stress = do_stress_c |
258 |
|
259 |
|
260 |
! Gather all information needed by all force loops: |
261 |
|
262 |
#ifdef IS_MPI |
263 |
|
264 |
call gather(q,q_Row,plan_row3d) |
265 |
call gather(q,q_Col,plan_col3d) |
266 |
|
267 |
if (FF_UsesDirectionalAtoms() .and. SimUsesDirectionalAtoms()) then |
268 |
call gather(u_l,u_l_Row,plan_row3d) |
269 |
call gather(u_l,u_l_Col,plan_col3d) |
270 |
|
271 |
call gather(A,A_Row,plan_row_rotation) |
272 |
call gather(A,A_Col,plan_col_rotation) |
273 |
endif |
274 |
|
275 |
#endif |
276 |
|
277 |
!! Begin force loop timing: |
278 |
#ifdef PROFILE |
279 |
call cpu_time(forceTimeInitial) |
280 |
nloops = nloops + 1 |
281 |
#endif |
282 |
|
283 |
if (FF_RequiresPrepairCalc() .and. SimRequiresPrepairCalc()) then |
284 |
!! See if we need to update neighbor lists |
285 |
call checkNeighborList(nlocal, q, listSkin, update_nlist) |
286 |
!! if_mpi_gather_stuff_for_prepair |
287 |
!! do_prepair_loop_if_needed |
288 |
!! if_mpi_scatter_stuff_from_prepair |
289 |
!! if_mpi_gather_stuff_from_prepair_to_main_loop |
290 |
|
291 |
!--------------------PREFORCE LOOP----------->>>>>>>>>>>>>>>>>>>>>>>>>>> |
292 |
#ifdef IS_MPI |
293 |
|
294 |
if (update_nlist) then |
295 |
|
296 |
!! save current configuration, construct neighbor list, |
297 |
!! and calculate forces |
298 |
call saveNeighborList(nlocal, q) |
299 |
|
300 |
neighborListSize = size(list) |
301 |
nlist = 0 |
302 |
|
303 |
do i = 1, nrow |
304 |
point(i) = nlist + 1 |
305 |
|
306 |
prepair_inner: do j = 1, ncol |
307 |
|
308 |
if (skipThisPair(i,j)) cycle prepair_inner |
309 |
|
310 |
call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) |
311 |
|
312 |
if (rijsq < rlistsq) then |
313 |
|
314 |
nlist = nlist + 1 |
315 |
|
316 |
if (nlist > neighborListSize) then |
317 |
call expandNeighborList(nlocal, listerror) |
318 |
if (listerror /= 0) then |
319 |
error = -1 |
320 |
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
321 |
return |
322 |
end if |
323 |
neighborListSize = size(list) |
324 |
endif |
325 |
|
326 |
list(nlist) = j |
327 |
call do_prepair(i, j, rijsq, d, do_pot, do_stress, u_l, A, f, t, pot_local) |
328 |
endif |
329 |
enddo prepair_inner |
330 |
enddo |
331 |
|
332 |
point(nrow + 1) = nlist + 1 |
333 |
|
334 |
else !! (of update_check) |
335 |
|
336 |
! use the list to find the neighbors |
337 |
do i = 1, nrow |
338 |
JBEG = POINT(i) |
339 |
JEND = POINT(i+1) - 1 |
340 |
! check thiat molecule i has neighbors |
341 |
if (jbeg .le. jend) then |
342 |
|
343 |
do jnab = jbeg, jend |
344 |
j = list(jnab) |
345 |
|
346 |
call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) |
347 |
call do_prepair(i, j, rijsq, d, do_pot, do_stress, & |
348 |
u_l, A, f, t, pot_local) |
349 |
|
350 |
enddo |
351 |
endif |
352 |
enddo |
353 |
endif |
354 |
|
355 |
#else |
356 |
|
357 |
if (update_nlist) then |
358 |
|
359 |
! save current configuration, contruct neighbor list, |
360 |
! and calculate forces |
361 |
call saveNeighborList(natoms, q) |
362 |
|
363 |
neighborListSize = size(list) |
364 |
|
365 |
nlist = 0 |
366 |
|
367 |
do i = 1, natoms-1 |
368 |
point(i) = nlist + 1 |
369 |
|
370 |
prepair_inner: do j = i+1, natoms |
371 |
|
372 |
if (skipThisPair(i,j)) cycle prepair_inner |
373 |
|
374 |
call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
375 |
|
376 |
|
377 |
if (rijsq < rlistsq) then |
378 |
|
379 |
|
380 |
nlist = nlist + 1 |
381 |
|
382 |
if (nlist > neighborListSize) then |
383 |
call expandNeighborList(natoms, listerror) |
384 |
if (listerror /= 0) then |
385 |
error = -1 |
386 |
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
387 |
return |
388 |
end if |
389 |
neighborListSize = size(list) |
390 |
endif |
391 |
|
392 |
list(nlist) = j |
393 |
|
394 |
call do_prepair(i, j, rijsq, d, do_pot, do_stress, & |
395 |
u_l, A, f, t, pot) |
396 |
|
397 |
endif |
398 |
enddo prepair_inner |
399 |
enddo |
400 |
|
401 |
point(natoms) = nlist + 1 |
402 |
|
403 |
else !! (update) |
404 |
|
405 |
! use the list to find the neighbors |
406 |
do i = 1, natoms-1 |
407 |
JBEG = POINT(i) |
408 |
JEND = POINT(i+1) - 1 |
409 |
! check thiat molecule i has neighbors |
410 |
if (jbeg .le. jend) then |
411 |
|
412 |
do jnab = jbeg, jend |
413 |
j = list(jnab) |
414 |
|
415 |
call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
416 |
call do_prepair(i, j, rijsq, d, do_pot, do_stress, & |
417 |
u_l, A, f, t, pot) |
418 |
|
419 |
enddo |
420 |
endif |
421 |
enddo |
422 |
endif |
423 |
#endif |
424 |
!! Do rest of preforce calculations |
425 |
!! do necessary preforce calculations |
426 |
call do_preforce(nlocal,pot) |
427 |
! we have already updated the neighbor list set it to false... |
428 |
update_nlist = .false. |
429 |
else |
430 |
!! See if we need to update neighbor lists for non pre-pair |
431 |
call checkNeighborList(nlocal, q, listSkin, update_nlist) |
432 |
endif |
433 |
|
434 |
|
435 |
|
436 |
|
437 |
|
438 |
!---------------------------------MAIN Pair LOOP->>>>>>>>>>>>>>>>>>>>>>>>>>>> |
439 |
|
440 |
|
441 |
|
442 |
|
443 |
|
444 |
#ifdef IS_MPI |
445 |
|
446 |
if (update_nlist) then |
447 |
|
448 |
!! save current configuration, construct neighbor list, |
449 |
!! and calculate forces |
450 |
call saveNeighborList(nlocal, q) |
451 |
|
452 |
neighborListSize = size(list) |
453 |
nlist = 0 |
454 |
|
455 |
do i = 1, nrow |
456 |
point(i) = nlist + 1 |
457 |
|
458 |
inner: do j = 1, ncol |
459 |
|
460 |
if (skipThisPair(i,j)) cycle inner |
461 |
|
462 |
call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) |
463 |
|
464 |
if (rijsq < rlistsq) then |
465 |
|
466 |
nlist = nlist + 1 |
467 |
|
468 |
if (nlist > neighborListSize) then |
469 |
call expandNeighborList(nlocal, listerror) |
470 |
if (listerror /= 0) then |
471 |
error = -1 |
472 |
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
473 |
return |
474 |
end if |
475 |
neighborListSize = size(list) |
476 |
endif |
477 |
|
478 |
list(nlist) = j |
479 |
|
480 |
call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
481 |
u_l, A, f, t, pot_local) |
482 |
|
483 |
endif |
484 |
enddo inner |
485 |
enddo |
486 |
|
487 |
point(nrow + 1) = nlist + 1 |
488 |
|
489 |
else !! (of update_check) |
490 |
|
491 |
! use the list to find the neighbors |
492 |
do i = 1, nrow |
493 |
JBEG = POINT(i) |
494 |
JEND = POINT(i+1) - 1 |
495 |
! check thiat molecule i has neighbors |
496 |
if (jbeg .le. jend) then |
497 |
|
498 |
do jnab = jbeg, jend |
499 |
j = list(jnab) |
500 |
|
501 |
call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) |
502 |
call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
503 |
u_l, A, f, t, pot_local) |
504 |
|
505 |
enddo |
506 |
endif |
507 |
enddo |
508 |
endif |
509 |
|
510 |
#else |
511 |
|
512 |
if (update_nlist) then |
513 |
|
514 |
! save current configuration, contruct neighbor list, |
515 |
! and calculate forces |
516 |
call saveNeighborList(natoms, q) |
517 |
|
518 |
neighborListSize = size(list) |
519 |
|
520 |
nlist = 0 |
521 |
|
522 |
do i = 1, natoms-1 |
523 |
point(i) = nlist + 1 |
524 |
|
525 |
inner: do j = i+1, natoms |
526 |
|
527 |
if (skipThisPair(i,j)) cycle inner |
528 |
|
529 |
call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
530 |
|
531 |
|
532 |
if (rijsq < rlistsq) then |
533 |
|
534 |
nlist = nlist + 1 |
535 |
|
536 |
if (nlist > neighborListSize) then |
537 |
call expandNeighborList(natoms, listerror) |
538 |
if (listerror /= 0) then |
539 |
error = -1 |
540 |
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
541 |
return |
542 |
end if |
543 |
neighborListSize = size(list) |
544 |
endif |
545 |
|
546 |
list(nlist) = j |
547 |
|
548 |
call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
549 |
u_l, A, f, t, pot) |
550 |
|
551 |
endif |
552 |
enddo inner |
553 |
enddo |
554 |
|
555 |
point(natoms) = nlist + 1 |
556 |
|
557 |
else !! (update) |
558 |
|
559 |
! use the list to find the neighbors |
560 |
do i = 1, natoms-1 |
561 |
JBEG = POINT(i) |
562 |
JEND = POINT(i+1) - 1 |
563 |
! check thiat molecule i has neighbors |
564 |
if (jbeg .le. jend) then |
565 |
|
566 |
do jnab = jbeg, jend |
567 |
j = list(jnab) |
568 |
|
569 |
call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
570 |
call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
571 |
u_l, A, f, t, pot) |
572 |
|
573 |
enddo |
574 |
endif |
575 |
enddo |
576 |
endif |
577 |
|
578 |
#endif |
579 |
|
580 |
! phew, done with main loop. |
581 |
|
582 |
!! Do timing |
583 |
#ifdef PROFILE |
584 |
call cpu_time(forceTimeFinal) |
585 |
forceTime = forceTime + forceTimeFinal - forceTimeInitial |
586 |
#endif |
587 |
|
588 |
|
589 |
#ifdef IS_MPI |
590 |
!!distribute forces |
591 |
|
592 |
f_temp = 0.0_dp |
593 |
call scatter(f_Row,f_temp,plan_row3d) |
594 |
do i = 1,nlocal |
595 |
f(1:3,i) = f(1:3,i) + f_temp(1:3,i) |
596 |
end do |
597 |
|
598 |
f_temp = 0.0_dp |
599 |
call scatter(f_Col,f_temp,plan_col3d) |
600 |
do i = 1,nlocal |
601 |
f(1:3,i) = f(1:3,i) + f_temp(1:3,i) |
602 |
end do |
603 |
|
604 |
if (FF_UsesDirectionalAtoms() .and. SimUsesDirectionalAtoms()) then |
605 |
t_temp = 0.0_dp |
606 |
call scatter(t_Row,t_temp,plan_row3d) |
607 |
do i = 1,nlocal |
608 |
t(1:3,i) = t(1:3,i) + t_temp(1:3,i) |
609 |
end do |
610 |
t_temp = 0.0_dp |
611 |
call scatter(t_Col,t_temp,plan_col3d) |
612 |
|
613 |
do i = 1,nlocal |
614 |
t(1:3,i) = t(1:3,i) + t_temp(1:3,i) |
615 |
end do |
616 |
endif |
617 |
|
618 |
if (do_pot) then |
619 |
! scatter/gather pot_row into the members of my column |
620 |
call scatter(pot_Row, pot_Temp, plan_row) |
621 |
|
622 |
! scatter/gather pot_local into all other procs |
623 |
! add resultant to get total pot |
624 |
do i = 1, nlocal |
625 |
pot_local = pot_local + pot_Temp(i) |
626 |
enddo |
627 |
|
628 |
pot_Temp = 0.0_DP |
629 |
|
630 |
call scatter(pot_Col, pot_Temp, plan_col) |
631 |
do i = 1, nlocal |
632 |
pot_local = pot_local + pot_Temp(i) |
633 |
enddo |
634 |
|
635 |
endif |
636 |
#endif |
637 |
|
638 |
if (FF_RequiresPostpairCalc() .and. SimRequiresPostpairCalc()) then |
639 |
|
640 |
if (FF_uses_RF .and. SimUsesRF()) then |
641 |
|
642 |
#ifdef IS_MPI |
643 |
call scatter(rf_Row,rf,plan_row3d) |
644 |
call scatter(rf_Col,rf_Temp,plan_col3d) |
645 |
do i = 1,nlocal |
646 |
rf(1:3,i) = rf(1:3,i) + rf_Temp(1:3,i) |
647 |
end do |
648 |
#endif |
649 |
|
650 |
do i = 1, getNlocal() |
651 |
|
652 |
rfpot = 0.0_DP |
653 |
#ifdef IS_MPI |
654 |
me_i = atid_row(i) |
655 |
#else |
656 |
me_i = atid(i) |
657 |
#endif |
658 |
call getElementProperty(atypes, me_i, "is_DP", is_DP_i) |
659 |
if ( is_DP_i ) then |
660 |
call getElementProperty(atypes, me_i, "dipole_moment", mu_i) |
661 |
!! The reaction field needs to include a self contribution |
662 |
!! to the field: |
663 |
call accumulate_self_rf(i, mu_i, u_l) |
664 |
!! Get the reaction field contribution to the |
665 |
!! potential and torques: |
666 |
call reaction_field_final(i, mu_i, u_l, rfpot, t, do_pot) |
667 |
#ifdef IS_MPI |
668 |
pot_local = pot_local + rfpot |
669 |
#else |
670 |
pot = pot + rfpot |
671 |
|
672 |
#endif |
673 |
endif |
674 |
enddo |
675 |
endif |
676 |
endif |
677 |
|
678 |
|
679 |
#ifdef IS_MPI |
680 |
|
681 |
if (do_pot) then |
682 |
pot = pot + pot_local |
683 |
!! we assume the c code will do the allreduce to get the total potential |
684 |
!! we could do it right here if we needed to... |
685 |
endif |
686 |
|
687 |
if (do_stress) then |
688 |
call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, & |
689 |
mpi_comm_world,mpi_err) |
690 |
call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, & |
691 |
mpi_comm_world,mpi_err) |
692 |
endif |
693 |
|
694 |
#else |
695 |
|
696 |
if (do_stress) then |
697 |
tau = tau_Temp |
698 |
virial = virial_Temp |
699 |
endif |
700 |
|
701 |
#endif |
702 |
|
703 |
#ifdef PROFILE |
704 |
if (do_pot) then |
705 |
|
706 |
#ifdef IS_MPI |
707 |
|
708 |
|
709 |
call printCommTime() |
710 |
|
711 |
call mpi_allreduce(forceTime,globalForceTime,1,MPI_DOUBLE_PRECISION, & |
712 |
mpi_sum,mpi_comm_world,mpi_err) |
713 |
|
714 |
call mpi_allreduce(forceTime,maxForceTime,1,MPI_DOUBLE_PRECISION, & |
715 |
MPI_MAX,mpi_comm_world,mpi_err) |
716 |
|
717 |
call mpi_comm_size( MPI_COMM_WORLD, nprocs,mpi_err) |
718 |
|
719 |
if (getMyNode() == 0) then |
720 |
write(*,*) "Total processor time spent in force calculations is: ", globalForceTime |
721 |
write(*,*) "Total Time spent in force loop per processor is: ", globalforceTime/nprocs |
722 |
write(*,*) "Maximum force time on any processor is: ", maxForceTime |
723 |
end if |
724 |
#else |
725 |
write(*,*) "Time spent in force loop is: ", forceTime |
726 |
#endif |
727 |
|
728 |
|
729 |
endif |
730 |
|
731 |
#endif |
732 |
|
733 |
|
734 |
|
735 |
end subroutine do_force_loop |
736 |
|
737 |
subroutine do_pair(i, j, rijsq, d, do_pot, do_stress, u_l, A, f, t, pot) |
738 |
|
739 |
real( kind = dp ) :: pot |
740 |
real( kind = dp ), dimension(3,getNlocal()) :: u_l |
741 |
real (kind=dp), dimension(9,getNlocal()) :: A |
742 |
real (kind=dp), dimension(3,getNlocal()) :: f |
743 |
real (kind=dp), dimension(3,getNlocal()) :: t |
744 |
|
745 |
logical, intent(inout) :: do_pot, do_stress |
746 |
integer, intent(in) :: i, j |
747 |
real ( kind = dp ), intent(inout) :: rijsq |
748 |
real ( kind = dp ) :: r |
749 |
real ( kind = dp ), intent(inout) :: d(3) |
750 |
logical :: is_LJ_i, is_LJ_j |
751 |
logical :: is_DP_i, is_DP_j |
752 |
logical :: is_GB_i, is_GB_j |
753 |
logical :: is_EAM_i,is_EAM_j |
754 |
logical :: is_Sticky_i, is_Sticky_j |
755 |
integer :: me_i, me_j |
756 |
|
757 |
r = sqrt(rijsq) |
758 |
|
759 |
#ifdef IS_MPI |
760 |
if (tagRow(i) .eq. tagColumn(j)) then |
761 |
write(0,*) 'do_pair is doing', i , j, tagRow(i), tagColumn(j) |
762 |
endif |
763 |
|
764 |
me_i = atid_row(i) |
765 |
me_j = atid_col(j) |
766 |
|
767 |
#else |
768 |
|
769 |
me_i = atid(i) |
770 |
me_j = atid(j) |
771 |
|
772 |
#endif |
773 |
|
774 |
if (FF_uses_LJ .and. SimUsesLJ()) then |
775 |
call getElementProperty(atypes, me_i, "is_LJ", is_LJ_i) |
776 |
call getElementProperty(atypes, me_j, "is_LJ", is_LJ_j) |
777 |
|
778 |
if ( is_LJ_i .and. is_LJ_j ) & |
779 |
call do_lj_pair(i, j, d, r, rijsq, pot, f, do_pot, do_stress) |
780 |
endif |
781 |
|
782 |
if (FF_uses_dipoles .and. SimUsesDipoles()) then |
783 |
call getElementProperty(atypes, me_i, "is_DP", is_DP_i) |
784 |
call getElementProperty(atypes, me_j, "is_DP", is_DP_j) |
785 |
|
786 |
if ( is_DP_i .and. is_DP_j ) then |
787 |
|
788 |
call do_dipole_pair(i, j, d, r, rijsq, pot, u_l, f, t, & |
789 |
do_pot, do_stress) |
790 |
if (FF_uses_RF .and. SimUsesRF()) then |
791 |
call accumulate_rf(i, j, r, u_l) |
792 |
call rf_correct_forces(i, j, d, r, u_l, f, do_stress) |
793 |
endif |
794 |
|
795 |
endif |
796 |
endif |
797 |
|
798 |
if (FF_uses_Sticky .and. SimUsesSticky()) then |
799 |
|
800 |
call getElementProperty(atypes, me_i, "is_Sticky", is_Sticky_i) |
801 |
call getElementProperty(atypes, me_j, "is_Sticky", is_Sticky_j) |
802 |
|
803 |
if ( is_Sticky_i .and. is_Sticky_j ) then |
804 |
call do_sticky_pair(i, j, d, r, rijsq, A, pot, f, t, & |
805 |
do_pot, do_stress) |
806 |
endif |
807 |
endif |
808 |
|
809 |
|
810 |
if (FF_uses_GB .and. SimUsesGB()) then |
811 |
|
812 |
call getElementProperty(atypes, me_i, "is_GB", is_GB_i) |
813 |
call getElementProperty(atypes, me_j, "is_GB", is_GB_j) |
814 |
|
815 |
if ( is_GB_i .and. is_GB_j ) then |
816 |
call do_gb_pair(i, j, d, r, rijsq, u_l, pot, f, t, & |
817 |
do_pot, do_stress) |
818 |
endif |
819 |
endif |
820 |
|
821 |
|
822 |
|
823 |
if (FF_uses_EAM .and. SimUsesEAM()) then |
824 |
call getElementProperty(atypes, me_i, "is_EAM", is_EAM_i) |
825 |
call getElementProperty(atypes, me_j, "is_EAM", is_EAM_j) |
826 |
|
827 |
if ( is_EAM_i .and. is_EAM_j ) & |
828 |
call do_eam_pair(i, j, d, r, rijsq, pot, f, do_pot, do_stress) |
829 |
endif |
830 |
|
831 |
|
832 |
|
833 |
|
834 |
end subroutine do_pair |
835 |
|
836 |
|
837 |
|
838 |
subroutine do_prepair(i, j, rijsq, d, do_pot, do_stress, u_l, A, f, t, pot) |
839 |
real( kind = dp ) :: pot |
840 |
real( kind = dp ), dimension(3,getNlocal()) :: u_l |
841 |
real (kind=dp), dimension(9,getNlocal()) :: A |
842 |
real (kind=dp), dimension(3,getNlocal()) :: f |
843 |
real (kind=dp), dimension(3,getNlocal()) :: t |
844 |
|
845 |
logical, intent(inout) :: do_pot, do_stress |
846 |
integer, intent(in) :: i, j |
847 |
real ( kind = dp ), intent(inout) :: rijsq |
848 |
real ( kind = dp ) :: r |
849 |
real ( kind = dp ), intent(inout) :: d(3) |
850 |
|
851 |
logical :: is_EAM_i, is_EAM_j |
852 |
|
853 |
integer :: me_i, me_j |
854 |
|
855 |
r = sqrt(rijsq) |
856 |
|
857 |
|
858 |
#ifdef IS_MPI |
859 |
if (tagRow(i) .eq. tagColumn(j)) then |
860 |
write(0,*) 'do_pair is doing', i , j, tagRow(i), tagColumn(j) |
861 |
endif |
862 |
|
863 |
me_i = atid_row(i) |
864 |
me_j = atid_col(j) |
865 |
|
866 |
#else |
867 |
|
868 |
me_i = atid(i) |
869 |
me_j = atid(j) |
870 |
|
871 |
#endif |
872 |
|
873 |
if (FF_uses_EAM .and. SimUsesEAM()) then |
874 |
call getElementProperty(atypes, me_i, "is_EAM", is_EAM_i) |
875 |
call getElementProperty(atypes, me_j, "is_EAM", is_EAM_j) |
876 |
|
877 |
if ( is_EAM_i .and. is_EAM_j ) & |
878 |
call calc_EAM_prepair_rho(i, j, d, r, rijsq ) |
879 |
endif |
880 |
|
881 |
end subroutine do_prepair |
882 |
|
883 |
|
884 |
|
885 |
|
886 |
subroutine do_preforce(nlocal,pot) |
887 |
integer :: nlocal |
888 |
real( kind = dp ) :: pot |
889 |
|
890 |
if (FF_uses_EAM .and. SimUsesEAM()) then |
891 |
call calc_EAM_preforce_Frho(nlocal,pot) |
892 |
endif |
893 |
|
894 |
|
895 |
end subroutine do_preforce |
896 |
|
897 |
|
898 |
subroutine get_interatomic_vector(q_i, q_j, d, r_sq) |
899 |
|
900 |
real (kind = dp), dimension(3) :: q_i |
901 |
real (kind = dp), dimension(3) :: q_j |
902 |
real ( kind = dp ), intent(out) :: r_sq |
903 |
real( kind = dp ) :: d(3), scaled(3) |
904 |
integer i |
905 |
|
906 |
d(1:3) = q_j(1:3) - q_i(1:3) |
907 |
|
908 |
! Wrap back into periodic box if necessary |
909 |
if ( SimUsesPBC() ) then |
910 |
|
911 |
if( .not.boxIsOrthorhombic ) then |
912 |
! calc the scaled coordinates. |
913 |
|
914 |
scaled = matmul(HmatInv, d) |
915 |
|
916 |
! wrap the scaled coordinates |
917 |
|
918 |
scaled = scaled - anint(scaled) |
919 |
|
920 |
|
921 |
! calc the wrapped real coordinates from the wrapped scaled |
922 |
! coordinates |
923 |
|
924 |
d = matmul(Hmat,scaled) |
925 |
|
926 |
else |
927 |
! calc the scaled coordinates. |
928 |
|
929 |
do i = 1, 3 |
930 |
scaled(i) = d(i) * HmatInv(i,i) |
931 |
|
932 |
! wrap the scaled coordinates |
933 |
|
934 |
scaled(i) = scaled(i) - anint(scaled(i)) |
935 |
|
936 |
! calc the wrapped real coordinates from the wrapped scaled |
937 |
! coordinates |
938 |
|
939 |
d(i) = scaled(i)*Hmat(i,i) |
940 |
enddo |
941 |
endif |
942 |
|
943 |
endif |
944 |
|
945 |
r_sq = dot_product(d,d) |
946 |
|
947 |
end subroutine get_interatomic_vector |
948 |
|
949 |
subroutine check_initialization(error) |
950 |
integer, intent(out) :: error |
951 |
|
952 |
error = 0 |
953 |
! Make sure we are properly initialized. |
954 |
if (.not. do_forces_initialized) then |
955 |
write(*,*) "Forces not initialized" |
956 |
error = -1 |
957 |
return |
958 |
endif |
959 |
|
960 |
#ifdef IS_MPI |
961 |
if (.not. isMPISimSet()) then |
962 |
write(default_error,*) "ERROR: mpiSimulation has not been initialized!" |
963 |
error = -1 |
964 |
return |
965 |
endif |
966 |
#endif |
967 |
|
968 |
return |
969 |
end subroutine check_initialization |
970 |
|
971 |
|
972 |
subroutine zero_work_arrays() |
973 |
|
974 |
#ifdef IS_MPI |
975 |
|
976 |
q_Row = 0.0_dp |
977 |
q_Col = 0.0_dp |
978 |
|
979 |
u_l_Row = 0.0_dp |
980 |
u_l_Col = 0.0_dp |
981 |
|
982 |
A_Row = 0.0_dp |
983 |
A_Col = 0.0_dp |
984 |
|
985 |
f_Row = 0.0_dp |
986 |
f_Col = 0.0_dp |
987 |
f_Temp = 0.0_dp |
988 |
|
989 |
t_Row = 0.0_dp |
990 |
t_Col = 0.0_dp |
991 |
t_Temp = 0.0_dp |
992 |
|
993 |
pot_Row = 0.0_dp |
994 |
pot_Col = 0.0_dp |
995 |
pot_Temp = 0.0_dp |
996 |
|
997 |
rf_Row = 0.0_dp |
998 |
rf_Col = 0.0_dp |
999 |
rf_Temp = 0.0_dp |
1000 |
|
1001 |
#endif |
1002 |
|
1003 |
|
1004 |
if (FF_uses_EAM .and. SimUsesEAM()) then |
1005 |
call clean_EAM() |
1006 |
endif |
1007 |
|
1008 |
|
1009 |
|
1010 |
|
1011 |
|
1012 |
rf = 0.0_dp |
1013 |
tau_Temp = 0.0_dp |
1014 |
virial_Temp = 0.0_dp |
1015 |
end subroutine zero_work_arrays |
1016 |
|
1017 |
function skipThisPair(atom1, atom2) result(skip_it) |
1018 |
integer, intent(in) :: atom1 |
1019 |
integer, intent(in), optional :: atom2 |
1020 |
logical :: skip_it |
1021 |
integer :: unique_id_1, unique_id_2 |
1022 |
integer :: me_i,me_j |
1023 |
integer :: i |
1024 |
|
1025 |
skip_it = .false. |
1026 |
|
1027 |
!! there are a number of reasons to skip a pair or a particle |
1028 |
!! mostly we do this to exclude atoms who are involved in short |
1029 |
!! range interactions (bonds, bends, torsions), but we also need |
1030 |
!! to exclude some overcounted interactions that result from |
1031 |
!! the parallel decomposition |
1032 |
|
1033 |
#ifdef IS_MPI |
1034 |
!! in MPI, we have to look up the unique IDs for each atom |
1035 |
unique_id_1 = tagRow(atom1) |
1036 |
#else |
1037 |
!! in the normal loop, the atom numbers are unique |
1038 |
unique_id_1 = atom1 |
1039 |
#endif |
1040 |
|
1041 |
!! We were called with only one atom, so just check the global exclude |
1042 |
!! list for this atom |
1043 |
if (.not. present(atom2)) then |
1044 |
do i = 1, nExcludes_global |
1045 |
if (excludesGlobal(i) == unique_id_1) then |
1046 |
skip_it = .true. |
1047 |
return |
1048 |
end if |
1049 |
end do |
1050 |
return |
1051 |
end if |
1052 |
|
1053 |
#ifdef IS_MPI |
1054 |
unique_id_2 = tagColumn(atom2) |
1055 |
#else |
1056 |
unique_id_2 = atom2 |
1057 |
#endif |
1058 |
|
1059 |
#ifdef IS_MPI |
1060 |
!! this situation should only arise in MPI simulations |
1061 |
if (unique_id_1 == unique_id_2) then |
1062 |
skip_it = .true. |
1063 |
return |
1064 |
end if |
1065 |
|
1066 |
!! this prevents us from doing the pair on multiple processors |
1067 |
if (unique_id_1 < unique_id_2) then |
1068 |
if (mod(unique_id_1 + unique_id_2,2) == 0) then |
1069 |
skip_it = .true. |
1070 |
return |
1071 |
endif |
1072 |
else |
1073 |
if (mod(unique_id_1 + unique_id_2,2) == 1) then |
1074 |
skip_it = .true. |
1075 |
return |
1076 |
endif |
1077 |
endif |
1078 |
#endif |
1079 |
|
1080 |
!! the rest of these situations can happen in all simulations: |
1081 |
do i = 1, nExcludes_global |
1082 |
if ((excludesGlobal(i) == unique_id_1) .or. & |
1083 |
(excludesGlobal(i) == unique_id_2)) then |
1084 |
skip_it = .true. |
1085 |
return |
1086 |
endif |
1087 |
enddo |
1088 |
|
1089 |
do i = 1, nExcludes_local |
1090 |
if (excludesLocal(1,i) == unique_id_1) then |
1091 |
if (excludesLocal(2,i) == unique_id_2) then |
1092 |
skip_it = .true. |
1093 |
return |
1094 |
endif |
1095 |
else |
1096 |
if (excludesLocal(1,i) == unique_id_2) then |
1097 |
if (excludesLocal(2,i) == unique_id_1) then |
1098 |
skip_it = .true. |
1099 |
return |
1100 |
endif |
1101 |
endif |
1102 |
endif |
1103 |
end do |
1104 |
|
1105 |
return |
1106 |
end function skipThisPair |
1107 |
|
1108 |
function FF_UsesDirectionalAtoms() result(doesit) |
1109 |
logical :: doesit |
1110 |
doesit = FF_uses_dipoles .or. FF_uses_sticky .or. & |
1111 |
FF_uses_GB .or. FF_uses_RF |
1112 |
end function FF_UsesDirectionalAtoms |
1113 |
|
1114 |
function FF_RequiresPrepairCalc() result(doesit) |
1115 |
logical :: doesit |
1116 |
doesit = FF_uses_EAM |
1117 |
end function FF_RequiresPrepairCalc |
1118 |
|
1119 |
function FF_RequiresPostpairCalc() result(doesit) |
1120 |
logical :: doesit |
1121 |
doesit = FF_uses_RF |
1122 |
end function FF_RequiresPostpairCalc |
1123 |
|
1124 |
!! This cleans componets of force arrays belonging only to fortran |
1125 |
|
1126 |
end module do_Forces |