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 1.32 2003-10-28 16:03:35 gezelter Exp $, $Date: 2003-10-28 16:03:35 $, $Name: not supported by cvs2svn $, $Revision: 1.32 $ |
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 (1) |
133 |
call init_lj_FF(1, my_status) |
134 |
case (2) |
135 |
call init_lj_FF(2, 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 |
write(*,*) "init_EAM_FF returned a bad status" |
160 |
thisStat = -1 |
161 |
return |
162 |
end if |
163 |
endif |
164 |
|
165 |
|
166 |
|
167 |
if (FF_uses_GB) then |
168 |
call check_gb_pair_FF(my_status) |
169 |
if (my_status .ne. 0) then |
170 |
thisStat = -1 |
171 |
return |
172 |
endif |
173 |
endif |
174 |
|
175 |
if (FF_uses_GB .and. FF_uses_LJ) then |
176 |
endif |
177 |
if (.not. do_forces_initialized) then |
178 |
!! Create neighbor lists |
179 |
call expandNeighborList(getNlocal(), my_status) |
180 |
if (my_Status /= 0) then |
181 |
write(default_error,*) "SimSetup: ExpandNeighborList returned error." |
182 |
thisStat = -1 |
183 |
return |
184 |
endif |
185 |
endif |
186 |
|
187 |
|
188 |
havePolicies = .true. |
189 |
if( haveRlist ) do_forces_initialized = .true. |
190 |
|
191 |
end subroutine init_FF |
192 |
|
193 |
|
194 |
!! Does force loop over i,j pairs. Calls do_pair to calculates forces. |
195 |
!-------------------------------------------------------------> |
196 |
subroutine do_force_loop(q, A, u_l, f, t, tau, pot, do_pot_c, do_stress_c, & |
197 |
error) |
198 |
!! Position array provided by C, dimensioned by getNlocal |
199 |
real ( kind = dp ), dimension(3,getNlocal()) :: q |
200 |
!! Rotation Matrix for each long range particle in simulation. |
201 |
real( kind = dp), dimension(9,getNlocal()) :: A |
202 |
!! Unit vectors for dipoles (lab frame) |
203 |
real( kind = dp ), dimension(3,getNlocal()) :: u_l |
204 |
!! Force array provided by C, dimensioned by getNlocal |
205 |
real ( kind = dp ), dimension(3,getNlocal()) :: f |
206 |
!! Torsion array provided by C, dimensioned by getNlocal |
207 |
real( kind = dp ), dimension(3,getNlocal()) :: t |
208 |
!! Stress Tensor |
209 |
real( kind = dp), dimension(9) :: tau |
210 |
real ( kind = dp ) :: pot |
211 |
logical ( kind = 2) :: do_pot_c, do_stress_c |
212 |
logical :: do_pot |
213 |
logical :: do_stress |
214 |
#ifdef IS_MPI |
215 |
real( kind = DP ) :: pot_local |
216 |
integer :: nrow |
217 |
integer :: ncol |
218 |
integer :: nprocs |
219 |
#endif |
220 |
integer :: nlocal |
221 |
integer :: natoms |
222 |
logical :: update_nlist |
223 |
integer :: i, j, jbeg, jend, jnab |
224 |
integer :: nlist |
225 |
real( kind = DP ) :: rijsq |
226 |
real(kind=dp),dimension(3) :: d |
227 |
real(kind=dp) :: rfpot, mu_i, virial |
228 |
integer :: me_i |
229 |
logical :: is_dp_i |
230 |
integer :: neighborListSize |
231 |
integer :: listerror, error |
232 |
integer :: localError |
233 |
|
234 |
real(kind=dp) :: listSkin = 1.0 |
235 |
|
236 |
|
237 |
!! initialize local variables |
238 |
|
239 |
#ifdef IS_MPI |
240 |
pot_local = 0.0_dp |
241 |
nlocal = getNlocal() |
242 |
nrow = getNrow(plan_row) |
243 |
ncol = getNcol(plan_col) |
244 |
#else |
245 |
nlocal = getNlocal() |
246 |
natoms = nlocal |
247 |
#endif |
248 |
|
249 |
call check_initialization(localError) |
250 |
if ( localError .ne. 0 ) then |
251 |
call handleError("do_force_loop","Not Initialized") |
252 |
error = -1 |
253 |
return |
254 |
end if |
255 |
call zero_work_arrays() |
256 |
|
257 |
do_pot = do_pot_c |
258 |
do_stress = do_stress_c |
259 |
|
260 |
|
261 |
! Gather all information needed by all force loops: |
262 |
|
263 |
#ifdef IS_MPI |
264 |
|
265 |
call gather(q,q_Row,plan_row3d) |
266 |
call gather(q,q_Col,plan_col3d) |
267 |
|
268 |
if (FF_UsesDirectionalAtoms() .and. SimUsesDirectionalAtoms()) then |
269 |
call gather(u_l,u_l_Row,plan_row3d) |
270 |
call gather(u_l,u_l_Col,plan_col3d) |
271 |
|
272 |
call gather(A,A_Row,plan_row_rotation) |
273 |
call gather(A,A_Col,plan_col_rotation) |
274 |
endif |
275 |
|
276 |
#endif |
277 |
|
278 |
!! Begin force loop timing: |
279 |
#ifdef PROFILE |
280 |
call cpu_time(forceTimeInitial) |
281 |
nloops = nloops + 1 |
282 |
#endif |
283 |
|
284 |
if (FF_RequiresPrepairCalc() .and. SimRequiresPrepairCalc()) then |
285 |
!! See if we need to update neighbor lists |
286 |
call checkNeighborList(nlocal, q, listSkin, update_nlist) |
287 |
!! if_mpi_gather_stuff_for_prepair |
288 |
!! do_prepair_loop_if_needed |
289 |
!! if_mpi_scatter_stuff_from_prepair |
290 |
!! if_mpi_gather_stuff_from_prepair_to_main_loop |
291 |
|
292 |
!--------------------PREFORCE LOOP----------->>>>>>>>>>>>>>>>>>>>>>>>>>> |
293 |
#ifdef IS_MPI |
294 |
|
295 |
if (update_nlist) then |
296 |
|
297 |
!! save current configuration, construct neighbor list, |
298 |
!! and calculate forces |
299 |
call saveNeighborList(nlocal, q) |
300 |
|
301 |
neighborListSize = size(list) |
302 |
nlist = 0 |
303 |
|
304 |
do i = 1, nrow |
305 |
point(i) = nlist + 1 |
306 |
|
307 |
prepair_inner: do j = 1, ncol |
308 |
|
309 |
if (skipThisPair(i,j)) cycle prepair_inner |
310 |
|
311 |
call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) |
312 |
|
313 |
if (rijsq < rlistsq) then |
314 |
|
315 |
nlist = nlist + 1 |
316 |
|
317 |
if (nlist > neighborListSize) then |
318 |
call expandNeighborList(nlocal, listerror) |
319 |
if (listerror /= 0) then |
320 |
error = -1 |
321 |
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
322 |
return |
323 |
end if |
324 |
neighborListSize = size(list) |
325 |
endif |
326 |
|
327 |
list(nlist) = j |
328 |
call do_prepair(i, j, rijsq, d, do_pot, do_stress, u_l, A, f, t, pot_local) |
329 |
endif |
330 |
enddo prepair_inner |
331 |
enddo |
332 |
|
333 |
point(nrow + 1) = nlist + 1 |
334 |
|
335 |
else !! (of update_check) |
336 |
|
337 |
! use the list to find the neighbors |
338 |
do i = 1, nrow |
339 |
JBEG = POINT(i) |
340 |
JEND = POINT(i+1) - 1 |
341 |
! check thiat molecule i has neighbors |
342 |
if (jbeg .le. jend) then |
343 |
|
344 |
do jnab = jbeg, jend |
345 |
j = list(jnab) |
346 |
|
347 |
call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) |
348 |
call do_prepair(i, j, rijsq, d, do_pot, do_stress, & |
349 |
u_l, A, f, t, pot_local) |
350 |
|
351 |
enddo |
352 |
endif |
353 |
enddo |
354 |
endif |
355 |
|
356 |
#else |
357 |
|
358 |
if (update_nlist) then |
359 |
|
360 |
! save current configuration, contruct neighbor list, |
361 |
! and calculate forces |
362 |
call saveNeighborList(natoms, q) |
363 |
|
364 |
neighborListSize = size(list) |
365 |
|
366 |
nlist = 0 |
367 |
|
368 |
do i = 1, natoms-1 |
369 |
point(i) = nlist + 1 |
370 |
|
371 |
prepair_inner: do j = i+1, natoms |
372 |
|
373 |
if (skipThisPair(i,j)) cycle prepair_inner |
374 |
|
375 |
call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
376 |
|
377 |
|
378 |
if (rijsq < rlistsq) then |
379 |
|
380 |
|
381 |
nlist = nlist + 1 |
382 |
|
383 |
if (nlist > neighborListSize) then |
384 |
call expandNeighborList(natoms, listerror) |
385 |
if (listerror /= 0) then |
386 |
error = -1 |
387 |
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
388 |
return |
389 |
end if |
390 |
neighborListSize = size(list) |
391 |
endif |
392 |
|
393 |
list(nlist) = j |
394 |
|
395 |
call do_prepair(i, j, rijsq, d, do_pot, do_stress, & |
396 |
u_l, A, f, t, pot) |
397 |
|
398 |
endif |
399 |
enddo prepair_inner |
400 |
enddo |
401 |
|
402 |
point(natoms) = nlist + 1 |
403 |
|
404 |
else !! (update) |
405 |
|
406 |
! use the list to find the neighbors |
407 |
do i = 1, natoms-1 |
408 |
JBEG = POINT(i) |
409 |
JEND = POINT(i+1) - 1 |
410 |
! check thiat molecule i has neighbors |
411 |
if (jbeg .le. jend) then |
412 |
|
413 |
do jnab = jbeg, jend |
414 |
j = list(jnab) |
415 |
|
416 |
call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
417 |
call do_prepair(i, j, rijsq, d, do_pot, do_stress, & |
418 |
u_l, A, f, t, pot) |
419 |
|
420 |
enddo |
421 |
endif |
422 |
enddo |
423 |
endif |
424 |
#endif |
425 |
!! Do rest of preforce calculations |
426 |
!! do necessary preforce calculations |
427 |
call do_preforce(nlocal,pot) |
428 |
! we have already updated the neighbor list set it to false... |
429 |
update_nlist = .false. |
430 |
else |
431 |
!! See if we need to update neighbor lists for non pre-pair |
432 |
call checkNeighborList(nlocal, q, listSkin, update_nlist) |
433 |
endif |
434 |
|
435 |
|
436 |
|
437 |
|
438 |
|
439 |
!---------------------------------MAIN Pair LOOP->>>>>>>>>>>>>>>>>>>>>>>>>>>> |
440 |
|
441 |
|
442 |
|
443 |
|
444 |
|
445 |
#ifdef IS_MPI |
446 |
|
447 |
if (update_nlist) then |
448 |
|
449 |
!! save current configuration, construct neighbor list, |
450 |
!! and calculate forces |
451 |
call saveNeighborList(nlocal, q) |
452 |
|
453 |
neighborListSize = size(list) |
454 |
nlist = 0 |
455 |
|
456 |
do i = 1, nrow |
457 |
point(i) = nlist + 1 |
458 |
|
459 |
inner: do j = 1, ncol |
460 |
|
461 |
if (skipThisPair(i,j)) cycle inner |
462 |
|
463 |
call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) |
464 |
|
465 |
if (rijsq < rlistsq) then |
466 |
|
467 |
nlist = nlist + 1 |
468 |
|
469 |
if (nlist > neighborListSize) then |
470 |
call expandNeighborList(nlocal, listerror) |
471 |
if (listerror /= 0) then |
472 |
error = -1 |
473 |
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
474 |
return |
475 |
end if |
476 |
neighborListSize = size(list) |
477 |
endif |
478 |
|
479 |
list(nlist) = j |
480 |
|
481 |
call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
482 |
u_l, A, f, t, pot_local) |
483 |
|
484 |
endif |
485 |
enddo inner |
486 |
enddo |
487 |
|
488 |
point(nrow + 1) = nlist + 1 |
489 |
|
490 |
else !! (of update_check) |
491 |
|
492 |
! use the list to find the neighbors |
493 |
do i = 1, nrow |
494 |
JBEG = POINT(i) |
495 |
JEND = POINT(i+1) - 1 |
496 |
! check thiat molecule i has neighbors |
497 |
if (jbeg .le. jend) then |
498 |
|
499 |
do jnab = jbeg, jend |
500 |
j = list(jnab) |
501 |
|
502 |
call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) |
503 |
call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
504 |
u_l, A, f, t, pot_local) |
505 |
|
506 |
enddo |
507 |
endif |
508 |
enddo |
509 |
endif |
510 |
|
511 |
#else |
512 |
|
513 |
if (update_nlist) then |
514 |
|
515 |
! save current configuration, contruct neighbor list, |
516 |
! and calculate forces |
517 |
call saveNeighborList(natoms, q) |
518 |
|
519 |
neighborListSize = size(list) |
520 |
|
521 |
nlist = 0 |
522 |
|
523 |
do i = 1, natoms-1 |
524 |
point(i) = nlist + 1 |
525 |
|
526 |
inner: do j = i+1, natoms |
527 |
|
528 |
if (skipThisPair(i,j)) cycle inner |
529 |
|
530 |
call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
531 |
|
532 |
|
533 |
if (rijsq < rlistsq) then |
534 |
|
535 |
nlist = nlist + 1 |
536 |
|
537 |
if (nlist > neighborListSize) then |
538 |
call expandNeighborList(natoms, listerror) |
539 |
if (listerror /= 0) then |
540 |
error = -1 |
541 |
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
542 |
return |
543 |
end if |
544 |
neighborListSize = size(list) |
545 |
endif |
546 |
|
547 |
list(nlist) = j |
548 |
|
549 |
call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
550 |
u_l, A, f, t, pot) |
551 |
|
552 |
endif |
553 |
enddo inner |
554 |
enddo |
555 |
|
556 |
point(natoms) = nlist + 1 |
557 |
|
558 |
else !! (update) |
559 |
|
560 |
! use the list to find the neighbors |
561 |
do i = 1, natoms-1 |
562 |
JBEG = POINT(i) |
563 |
JEND = POINT(i+1) - 1 |
564 |
! check thiat molecule i has neighbors |
565 |
if (jbeg .le. jend) then |
566 |
|
567 |
do jnab = jbeg, jend |
568 |
j = list(jnab) |
569 |
|
570 |
call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
571 |
call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
572 |
u_l, A, f, t, pot) |
573 |
|
574 |
enddo |
575 |
endif |
576 |
enddo |
577 |
endif |
578 |
|
579 |
#endif |
580 |
|
581 |
! phew, done with main loop. |
582 |
|
583 |
!! Do timing |
584 |
#ifdef PROFILE |
585 |
call cpu_time(forceTimeFinal) |
586 |
forceTime = forceTime + forceTimeFinal - forceTimeInitial |
587 |
#endif |
588 |
|
589 |
|
590 |
#ifdef IS_MPI |
591 |
!!distribute forces |
592 |
|
593 |
f_temp = 0.0_dp |
594 |
call scatter(f_Row,f_temp,plan_row3d) |
595 |
do i = 1,nlocal |
596 |
f(1:3,i) = f(1:3,i) + f_temp(1:3,i) |
597 |
end do |
598 |
|
599 |
f_temp = 0.0_dp |
600 |
call scatter(f_Col,f_temp,plan_col3d) |
601 |
do i = 1,nlocal |
602 |
f(1:3,i) = f(1:3,i) + f_temp(1:3,i) |
603 |
end do |
604 |
|
605 |
if (FF_UsesDirectionalAtoms() .and. SimUsesDirectionalAtoms()) then |
606 |
t_temp = 0.0_dp |
607 |
call scatter(t_Row,t_temp,plan_row3d) |
608 |
do i = 1,nlocal |
609 |
t(1:3,i) = t(1:3,i) + t_temp(1:3,i) |
610 |
end do |
611 |
t_temp = 0.0_dp |
612 |
call scatter(t_Col,t_temp,plan_col3d) |
613 |
|
614 |
do i = 1,nlocal |
615 |
t(1:3,i) = t(1:3,i) + t_temp(1:3,i) |
616 |
end do |
617 |
endif |
618 |
|
619 |
if (do_pot) then |
620 |
! scatter/gather pot_row into the members of my column |
621 |
call scatter(pot_Row, pot_Temp, plan_row) |
622 |
|
623 |
! scatter/gather pot_local into all other procs |
624 |
! add resultant to get total pot |
625 |
do i = 1, nlocal |
626 |
pot_local = pot_local + pot_Temp(i) |
627 |
enddo |
628 |
|
629 |
pot_Temp = 0.0_DP |
630 |
|
631 |
call scatter(pot_Col, pot_Temp, plan_col) |
632 |
do i = 1, nlocal |
633 |
pot_local = pot_local + pot_Temp(i) |
634 |
enddo |
635 |
|
636 |
endif |
637 |
#endif |
638 |
|
639 |
if (FF_RequiresPostpairCalc() .and. SimRequiresPostpairCalc()) then |
640 |
|
641 |
if (FF_uses_RF .and. SimUsesRF()) then |
642 |
|
643 |
#ifdef IS_MPI |
644 |
call scatter(rf_Row,rf,plan_row3d) |
645 |
call scatter(rf_Col,rf_Temp,plan_col3d) |
646 |
do i = 1,nlocal |
647 |
rf(1:3,i) = rf(1:3,i) + rf_Temp(1:3,i) |
648 |
end do |
649 |
#endif |
650 |
|
651 |
do i = 1, getNlocal() |
652 |
|
653 |
rfpot = 0.0_DP |
654 |
#ifdef IS_MPI |
655 |
me_i = atid_row(i) |
656 |
#else |
657 |
me_i = atid(i) |
658 |
#endif |
659 |
call getElementProperty(atypes, me_i, "is_DP", is_DP_i) |
660 |
if ( is_DP_i ) then |
661 |
call getElementProperty(atypes, me_i, "dipole_moment", mu_i) |
662 |
!! The reaction field needs to include a self contribution |
663 |
!! to the field: |
664 |
call accumulate_self_rf(i, mu_i, u_l) |
665 |
!! Get the reaction field contribution to the |
666 |
!! potential and torques: |
667 |
call reaction_field_final(i, mu_i, u_l, rfpot, t, do_pot) |
668 |
#ifdef IS_MPI |
669 |
pot_local = pot_local + rfpot |
670 |
#else |
671 |
pot = pot + rfpot |
672 |
|
673 |
#endif |
674 |
endif |
675 |
enddo |
676 |
endif |
677 |
endif |
678 |
|
679 |
|
680 |
#ifdef IS_MPI |
681 |
|
682 |
if (do_pot) then |
683 |
pot = pot + pot_local |
684 |
!! we assume the c code will do the allreduce to get the total potential |
685 |
!! we could do it right here if we needed to... |
686 |
endif |
687 |
|
688 |
if (do_stress) then |
689 |
call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, & |
690 |
mpi_comm_world,mpi_err) |
691 |
call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, & |
692 |
mpi_comm_world,mpi_err) |
693 |
endif |
694 |
|
695 |
#else |
696 |
|
697 |
if (do_stress) then |
698 |
tau = tau_Temp |
699 |
virial = virial_Temp |
700 |
endif |
701 |
|
702 |
#endif |
703 |
|
704 |
#ifdef PROFILE |
705 |
if (do_pot) then |
706 |
|
707 |
#ifdef IS_MPI |
708 |
|
709 |
|
710 |
call printCommTime() |
711 |
|
712 |
call mpi_allreduce(forceTime,globalForceTime,1,MPI_DOUBLE_PRECISION, & |
713 |
mpi_sum,mpi_comm_world,mpi_err) |
714 |
|
715 |
call mpi_allreduce(forceTime,maxForceTime,1,MPI_DOUBLE_PRECISION, & |
716 |
MPI_MAX,mpi_comm_world,mpi_err) |
717 |
|
718 |
call mpi_comm_size( MPI_COMM_WORLD, nprocs,mpi_err) |
719 |
|
720 |
if (getMyNode() == 0) then |
721 |
write(*,*) "Total processor time spent in force calculations is: ", globalForceTime |
722 |
write(*,*) "Total Time spent in force loop per processor is: ", globalforceTime/nprocs |
723 |
write(*,*) "Maximum force time on any processor is: ", maxForceTime |
724 |
end if |
725 |
#else |
726 |
write(*,*) "Time spent in force loop is: ", forceTime |
727 |
#endif |
728 |
|
729 |
|
730 |
endif |
731 |
|
732 |
#endif |
733 |
|
734 |
|
735 |
|
736 |
end subroutine do_force_loop |
737 |
|
738 |
subroutine do_pair(i, j, rijsq, d, do_pot, do_stress, u_l, A, f, t, pot) |
739 |
|
740 |
real( kind = dp ) :: pot |
741 |
real( kind = dp ), dimension(3,getNlocal()) :: u_l |
742 |
real (kind=dp), dimension(9,getNlocal()) :: A |
743 |
real (kind=dp), dimension(3,getNlocal()) :: f |
744 |
real (kind=dp), dimension(3,getNlocal()) :: t |
745 |
|
746 |
logical, intent(inout) :: do_pot, do_stress |
747 |
integer, intent(in) :: i, j |
748 |
real ( kind = dp ), intent(inout) :: rijsq |
749 |
real ( kind = dp ) :: r |
750 |
real ( kind = dp ), intent(inout) :: d(3) |
751 |
logical :: is_LJ_i, is_LJ_j |
752 |
logical :: is_DP_i, is_DP_j |
753 |
logical :: is_GB_i, is_GB_j |
754 |
logical :: is_EAM_i,is_EAM_j |
755 |
logical :: is_Sticky_i, is_Sticky_j |
756 |
integer :: me_i, me_j |
757 |
|
758 |
r = sqrt(rijsq) |
759 |
|
760 |
#ifdef IS_MPI |
761 |
if (tagRow(i) .eq. tagColumn(j)) then |
762 |
write(0,*) 'do_pair is doing', i , j, tagRow(i), tagColumn(j) |
763 |
endif |
764 |
|
765 |
me_i = atid_row(i) |
766 |
me_j = atid_col(j) |
767 |
|
768 |
#else |
769 |
|
770 |
me_i = atid(i) |
771 |
me_j = atid(j) |
772 |
|
773 |
#endif |
774 |
|
775 |
if (FF_uses_LJ .and. SimUsesLJ()) then |
776 |
call getElementProperty(atypes, me_i, "is_LJ", is_LJ_i) |
777 |
call getElementProperty(atypes, me_j, "is_LJ", is_LJ_j) |
778 |
|
779 |
if ( is_LJ_i .and. is_LJ_j ) & |
780 |
call do_lj_pair(i, j, d, r, rijsq, pot, f, do_pot, do_stress) |
781 |
endif |
782 |
|
783 |
if (FF_uses_dipoles .and. SimUsesDipoles()) then |
784 |
call getElementProperty(atypes, me_i, "is_DP", is_DP_i) |
785 |
call getElementProperty(atypes, me_j, "is_DP", is_DP_j) |
786 |
|
787 |
if ( is_DP_i .and. is_DP_j ) then |
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 |
|
813 |
call getElementProperty(atypes, me_i, "is_GB", is_GB_i) |
814 |
call getElementProperty(atypes, me_j, "is_GB", is_GB_j) |
815 |
|
816 |
if ( is_GB_i .and. is_GB_j ) then |
817 |
call do_gb_pair(i, j, d, r, rijsq, u_l, pot, f, t, & |
818 |
do_pot, do_stress) |
819 |
endif |
820 |
endif |
821 |
|
822 |
|
823 |
|
824 |
if (FF_uses_EAM .and. SimUsesEAM()) then |
825 |
call getElementProperty(atypes, me_i, "is_EAM", is_EAM_i) |
826 |
call getElementProperty(atypes, me_j, "is_EAM", is_EAM_j) |
827 |
|
828 |
if ( is_EAM_i .and. is_EAM_j ) & |
829 |
call do_eam_pair(i, j, d, r, rijsq, pot, f, do_pot, do_stress) |
830 |
endif |
831 |
|
832 |
|
833 |
|
834 |
|
835 |
end subroutine do_pair |
836 |
|
837 |
|
838 |
|
839 |
subroutine do_prepair(i, j, rijsq, d, do_pot, do_stress, u_l, A, f, t, pot) |
840 |
real( kind = dp ) :: pot |
841 |
real( kind = dp ), dimension(3,getNlocal()) :: u_l |
842 |
real (kind=dp), dimension(9,getNlocal()) :: A |
843 |
real (kind=dp), dimension(3,getNlocal()) :: f |
844 |
real (kind=dp), dimension(3,getNlocal()) :: t |
845 |
|
846 |
logical, intent(inout) :: do_pot, do_stress |
847 |
integer, intent(in) :: i, j |
848 |
real ( kind = dp ), intent(inout) :: rijsq |
849 |
real ( kind = dp ) :: r |
850 |
real ( kind = dp ), intent(inout) :: d(3) |
851 |
|
852 |
logical :: is_EAM_i, is_EAM_j |
853 |
|
854 |
integer :: me_i, me_j |
855 |
|
856 |
r = sqrt(rijsq) |
857 |
|
858 |
|
859 |
#ifdef IS_MPI |
860 |
if (tagRow(i) .eq. tagColumn(j)) then |
861 |
write(0,*) 'do_pair is doing', i , j, tagRow(i), tagColumn(j) |
862 |
endif |
863 |
|
864 |
me_i = atid_row(i) |
865 |
me_j = atid_col(j) |
866 |
|
867 |
#else |
868 |
|
869 |
me_i = atid(i) |
870 |
me_j = atid(j) |
871 |
|
872 |
#endif |
873 |
|
874 |
if (FF_uses_EAM .and. SimUsesEAM()) then |
875 |
call getElementProperty(atypes, me_i, "is_EAM", is_EAM_i) |
876 |
call getElementProperty(atypes, me_j, "is_EAM", is_EAM_j) |
877 |
|
878 |
if ( is_EAM_i .and. is_EAM_j ) & |
879 |
call calc_EAM_prepair_rho(i, j, d, r, rijsq ) |
880 |
endif |
881 |
|
882 |
end subroutine do_prepair |
883 |
|
884 |
|
885 |
|
886 |
|
887 |
subroutine do_preforce(nlocal,pot) |
888 |
integer :: nlocal |
889 |
real( kind = dp ) :: pot |
890 |
|
891 |
if (FF_uses_EAM .and. SimUsesEAM()) then |
892 |
call calc_EAM_preforce_Frho(nlocal,pot) |
893 |
endif |
894 |
|
895 |
|
896 |
end subroutine do_preforce |
897 |
|
898 |
|
899 |
subroutine get_interatomic_vector(q_i, q_j, d, r_sq) |
900 |
|
901 |
real (kind = dp), dimension(3) :: q_i |
902 |
real (kind = dp), dimension(3) :: q_j |
903 |
real ( kind = dp ), intent(out) :: r_sq |
904 |
real( kind = dp ) :: d(3), scaled(3) |
905 |
integer i |
906 |
|
907 |
d(1:3) = q_j(1:3) - q_i(1:3) |
908 |
|
909 |
! Wrap back into periodic box if necessary |
910 |
if ( SimUsesPBC() ) then |
911 |
|
912 |
if( .not.boxIsOrthorhombic ) then |
913 |
! calc the scaled coordinates. |
914 |
|
915 |
scaled = matmul(HmatInv, d) |
916 |
|
917 |
! wrap the scaled coordinates |
918 |
|
919 |
scaled = scaled - anint(scaled) |
920 |
|
921 |
|
922 |
! calc the wrapped real coordinates from the wrapped scaled |
923 |
! coordinates |
924 |
|
925 |
d = matmul(Hmat,scaled) |
926 |
|
927 |
else |
928 |
! calc the scaled coordinates. |
929 |
|
930 |
do i = 1, 3 |
931 |
scaled(i) = d(i) * HmatInv(i,i) |
932 |
|
933 |
! wrap the scaled coordinates |
934 |
|
935 |
scaled(i) = scaled(i) - anint(scaled(i)) |
936 |
|
937 |
! calc the wrapped real coordinates from the wrapped scaled |
938 |
! coordinates |
939 |
|
940 |
d(i) = scaled(i)*Hmat(i,i) |
941 |
enddo |
942 |
endif |
943 |
|
944 |
endif |
945 |
|
946 |
r_sq = dot_product(d,d) |
947 |
|
948 |
end subroutine get_interatomic_vector |
949 |
|
950 |
subroutine check_initialization(error) |
951 |
integer, intent(out) :: error |
952 |
|
953 |
error = 0 |
954 |
! Make sure we are properly initialized. |
955 |
if (.not. do_forces_initialized) then |
956 |
write(*,*) "Forces not initialized" |
957 |
error = -1 |
958 |
return |
959 |
endif |
960 |
|
961 |
#ifdef IS_MPI |
962 |
if (.not. isMPISimSet()) then |
963 |
write(default_error,*) "ERROR: mpiSimulation has not been initialized!" |
964 |
error = -1 |
965 |
return |
966 |
endif |
967 |
#endif |
968 |
|
969 |
return |
970 |
end subroutine check_initialization |
971 |
|
972 |
|
973 |
subroutine zero_work_arrays() |
974 |
|
975 |
#ifdef IS_MPI |
976 |
|
977 |
q_Row = 0.0_dp |
978 |
q_Col = 0.0_dp |
979 |
|
980 |
u_l_Row = 0.0_dp |
981 |
u_l_Col = 0.0_dp |
982 |
|
983 |
A_Row = 0.0_dp |
984 |
A_Col = 0.0_dp |
985 |
|
986 |
f_Row = 0.0_dp |
987 |
f_Col = 0.0_dp |
988 |
f_Temp = 0.0_dp |
989 |
|
990 |
t_Row = 0.0_dp |
991 |
t_Col = 0.0_dp |
992 |
t_Temp = 0.0_dp |
993 |
|
994 |
pot_Row = 0.0_dp |
995 |
pot_Col = 0.0_dp |
996 |
pot_Temp = 0.0_dp |
997 |
|
998 |
rf_Row = 0.0_dp |
999 |
rf_Col = 0.0_dp |
1000 |
rf_Temp = 0.0_dp |
1001 |
|
1002 |
#endif |
1003 |
|
1004 |
|
1005 |
if (FF_uses_EAM .and. SimUsesEAM()) then |
1006 |
call clean_EAM() |
1007 |
endif |
1008 |
|
1009 |
|
1010 |
|
1011 |
|
1012 |
|
1013 |
rf = 0.0_dp |
1014 |
tau_Temp = 0.0_dp |
1015 |
virial_Temp = 0.0_dp |
1016 |
end subroutine zero_work_arrays |
1017 |
|
1018 |
function skipThisPair(atom1, atom2) result(skip_it) |
1019 |
integer, intent(in) :: atom1 |
1020 |
integer, intent(in), optional :: atom2 |
1021 |
logical :: skip_it |
1022 |
integer :: unique_id_1, unique_id_2 |
1023 |
integer :: me_i,me_j |
1024 |
integer :: i |
1025 |
|
1026 |
skip_it = .false. |
1027 |
|
1028 |
!! there are a number of reasons to skip a pair or a particle |
1029 |
!! mostly we do this to exclude atoms who are involved in short |
1030 |
!! range interactions (bonds, bends, torsions), but we also need |
1031 |
!! to exclude some overcounted interactions that result from |
1032 |
!! the parallel decomposition |
1033 |
|
1034 |
#ifdef IS_MPI |
1035 |
!! in MPI, we have to look up the unique IDs for each atom |
1036 |
unique_id_1 = tagRow(atom1) |
1037 |
#else |
1038 |
!! in the normal loop, the atom numbers are unique |
1039 |
unique_id_1 = atom1 |
1040 |
#endif |
1041 |
|
1042 |
!! We were called with only one atom, so just check the global exclude |
1043 |
!! list for this atom |
1044 |
if (.not. present(atom2)) then |
1045 |
do i = 1, nExcludes_global |
1046 |
if (excludesGlobal(i) == unique_id_1) then |
1047 |
skip_it = .true. |
1048 |
return |
1049 |
end if |
1050 |
end do |
1051 |
return |
1052 |
end if |
1053 |
|
1054 |
#ifdef IS_MPI |
1055 |
unique_id_2 = tagColumn(atom2) |
1056 |
#else |
1057 |
unique_id_2 = atom2 |
1058 |
#endif |
1059 |
|
1060 |
#ifdef IS_MPI |
1061 |
!! this situation should only arise in MPI simulations |
1062 |
if (unique_id_1 == unique_id_2) then |
1063 |
skip_it = .true. |
1064 |
return |
1065 |
end if |
1066 |
|
1067 |
!! this prevents us from doing the pair on multiple processors |
1068 |
if (unique_id_1 < unique_id_2) then |
1069 |
if (mod(unique_id_1 + unique_id_2,2) == 0) then |
1070 |
skip_it = .true. |
1071 |
return |
1072 |
endif |
1073 |
else |
1074 |
if (mod(unique_id_1 + unique_id_2,2) == 1) then |
1075 |
skip_it = .true. |
1076 |
return |
1077 |
endif |
1078 |
endif |
1079 |
#endif |
1080 |
|
1081 |
!! the rest of these situations can happen in all simulations: |
1082 |
do i = 1, nExcludes_global |
1083 |
if ((excludesGlobal(i) == unique_id_1) .or. & |
1084 |
(excludesGlobal(i) == unique_id_2)) then |
1085 |
skip_it = .true. |
1086 |
return |
1087 |
endif |
1088 |
enddo |
1089 |
|
1090 |
do i = 1, nExcludes_local |
1091 |
if (excludesLocal(1,i) == unique_id_1) then |
1092 |
if (excludesLocal(2,i) == unique_id_2) then |
1093 |
skip_it = .true. |
1094 |
return |
1095 |
endif |
1096 |
else |
1097 |
if (excludesLocal(1,i) == unique_id_2) then |
1098 |
if (excludesLocal(2,i) == unique_id_1) then |
1099 |
skip_it = .true. |
1100 |
return |
1101 |
endif |
1102 |
endif |
1103 |
endif |
1104 |
end do |
1105 |
|
1106 |
return |
1107 |
end function skipThisPair |
1108 |
|
1109 |
function FF_UsesDirectionalAtoms() result(doesit) |
1110 |
logical :: doesit |
1111 |
doesit = FF_uses_dipoles .or. FF_uses_sticky .or. & |
1112 |
FF_uses_GB .or. FF_uses_RF |
1113 |
end function FF_UsesDirectionalAtoms |
1114 |
|
1115 |
function FF_RequiresPrepairCalc() result(doesit) |
1116 |
logical :: doesit |
1117 |
doesit = FF_uses_EAM |
1118 |
end function FF_RequiresPrepairCalc |
1119 |
|
1120 |
function FF_RequiresPostpairCalc() result(doesit) |
1121 |
logical :: doesit |
1122 |
doesit = FF_uses_RF |
1123 |
end function FF_RequiresPostpairCalc |
1124 |
|
1125 |
!! This cleans componets of force arrays belonging only to fortran |
1126 |
|
1127 |
end module do_Forces |