4 |
|
|
5 |
|
!! @author Charles F. Vardeman II |
6 |
|
!! @author Matthew Meineke |
7 |
< |
!! @version $Id: do_Forces.F90,v 1.5 2003-03-31 21:50:59 chuckv Exp $, $Date: 2003-03-31 21:50:59 $, $Name: not supported by cvs2svn $, $Revision: 1.5 $ |
7 |
> |
!! @version $Id: do_Forces.F90,v 1.35 2003-10-29 20:41:39 mmeineke Exp $, $Date: 2003-10-29 20:41:39 $, $Name: not supported by cvs2svn $, $Revision: 1.35 $ |
8 |
|
|
9 |
|
module do_Forces |
10 |
|
use force_globals |
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 |
30 |
|
#define __FORTRAN90 |
31 |
|
#include "fForceField.h" |
32 |
|
|
33 |
< |
logical, save :: do_forces_initialized = .false. |
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 |
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 |
114 |
|
!! check to make sure the FF_uses_RF setting makes sense |
115 |
|
|
116 |
|
if (FF_uses_dipoles) then |
90 |
– |
rrf = getRrf() |
91 |
– |
rt = getRt() |
92 |
– |
call initialize_dipole(rrf, rt) |
117 |
|
if (FF_uses_RF) then |
118 |
|
dielect = getDielect() |
119 |
< |
call initialize_rf(rrf, rt, dielect) |
119 |
> |
call initialize_rf(dielect) |
120 |
|
endif |
121 |
|
else |
122 |
|
if (FF_uses_RF) then |
124 |
|
thisStat = -1 |
125 |
|
return |
126 |
|
endif |
127 |
< |
endif |
127 |
> |
endif |
128 |
|
|
129 |
|
if (FF_uses_LJ) then |
130 |
|
|
107 |
– |
call getRcut(rcut) |
108 |
– |
|
131 |
|
select case (LJMIXPOLICY) |
132 |
|
case (LB_MIXING_RULE) |
133 |
< |
call init_lj_FF(LB_MIXING_RULE, rcut, my_status) |
133 |
> |
call init_lj_FF(LB_MIXING_RULE, my_status) |
134 |
|
case (EXPLICIT_MIXING_RULE) |
135 |
< |
call init_lj_FF(EXPLICIT_MIXING_RULE, rcut, my_status) |
135 |
> |
call init_lj_FF(EXPLICIT_MIXING_RULE, my_status) |
136 |
|
case default |
137 |
|
write(default_error,*) 'unknown LJ Mixing Policy!' |
138 |
|
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) |
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 |
|
|
145 |
– |
do_forces_initialized = .true. |
146 |
– |
|
191 |
|
end subroutine init_FF |
192 |
|
|
193 |
|
|
211 |
|
logical ( kind = 2) :: do_pot_c, do_stress_c |
212 |
|
logical :: do_pot |
213 |
|
logical :: do_stress |
214 |
< |
#ifdef IS_MPI |
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, rlistsq, rcutsq, rlist, rcut |
225 |
> |
real( kind = DP ) :: rijsq |
226 |
|
real(kind=dp),dimension(3) :: d |
227 |
|
real(kind=dp) :: rfpot, mu_i, virial |
228 |
|
integer :: me_i |
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) |
246 |
|
natoms = nlocal |
247 |
|
#endif |
248 |
|
|
200 |
– |
call getRcut(rcut,rc2=rcutsq) |
201 |
– |
call getRlist(rlist,rlistsq) |
202 |
– |
|
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 |
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 |
274 |
|
endif |
275 |
|
|
276 |
|
#endif |
277 |
< |
|
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, rcut, rlist, update_nlist) |
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 |
< |
else |
292 |
< |
!! See if we need to update neighbor lists |
293 |
< |
call checkNeighborList(nlocal, q, rcut, rlist, update_nlist) |
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(q) |
451 |
> |
call saveNeighborList(nlocal, q) |
452 |
|
|
453 |
|
neighborListSize = size(list) |
454 |
|
nlist = 0 |
462 |
|
|
463 |
|
call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) |
464 |
|
|
465 |
< |
if (rijsq < rlistsq) then |
465 |
> |
if (rijsq < rlistsq) then |
466 |
|
|
467 |
|
nlist = nlist + 1 |
468 |
|
|
478 |
|
|
479 |
|
list(nlist) = j |
480 |
|
|
481 |
< |
if (rijsq < rcutsq) then |
482 |
< |
call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
483 |
< |
u_l, A, f, t,pot) |
281 |
< |
endif |
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 |
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) |
504 |
> |
u_l, A, f, t, pot_local) |
505 |
|
|
506 |
|
enddo |
507 |
|
endif |
514 |
|
|
515 |
|
! save current configuration, contruct neighbor list, |
516 |
|
! and calculate forces |
517 |
< |
call saveNeighborList(q) |
517 |
> |
call saveNeighborList(natoms, q) |
518 |
|
|
519 |
|
neighborListSize = size(list) |
520 |
|
|
530 |
|
call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
531 |
|
|
532 |
|
|
533 |
< |
if (rijsq < rlistsq) then |
533 |
> |
if (rijsq < rlistsq) then |
534 |
|
|
535 |
|
nlist = nlist + 1 |
536 |
|
|
546 |
|
|
547 |
|
list(nlist) = j |
548 |
|
|
549 |
< |
if (rijsq < rcutsq) then |
550 |
< |
call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
551 |
< |
u_l, A, f, t,pot) |
350 |
< |
endif |
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 |
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) |
572 |
> |
u_l, A, f, t, pot) |
573 |
|
|
574 |
|
enddo |
575 |
|
endif |
579 |
|
#endif |
580 |
|
|
581 |
|
! phew, done with main loop. |
582 |
< |
|
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 |
|
|
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 |
< |
|
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 |
|
|
421 |
– |
pot_Temp = 0.0_DP |
422 |
– |
|
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 |
< |
|
635 |
> |
|
636 |
|
endif |
637 |
|
#endif |
638 |
|
|
680 |
|
#ifdef IS_MPI |
681 |
|
|
682 |
|
if (do_pot) then |
683 |
< |
write(*,*) "Fortran is on pot:, pot, pot_local ", pot,pot_local |
476 |
< |
pot = pot_local |
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, tau_Temp,9,mpi_double_precision,mpi_sum, & |
689 |
> |
call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, & |
690 |
|
mpi_comm_world,mpi_err) |
691 |
< |
call mpi_allreduce(virial, virial_Temp,1,mpi_double_precision,mpi_sum, & |
691 |
> |
call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, & |
692 |
|
mpi_comm_world,mpi_err) |
693 |
|
endif |
694 |
|
|
700 |
|
endif |
701 |
|
|
702 |
|
#endif |
703 |
< |
|
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 |
|
end subroutine do_force_loop |
735 |
|
|
736 |
< |
subroutine do_pair(i, j, rijsq, d, do_pot, do_stress, u_l, A, f, t,pot) |
736 |
> |
subroutine do_pair(i, j, rijsq, d, do_pot, do_stress, u_l, A, f, t, pot) |
737 |
|
|
738 |
|
real( kind = dp ) :: pot |
739 |
< |
real( kind = dp ), dimension(:,:) :: u_l |
740 |
< |
real (kind=dp), dimension(:,:) :: A |
741 |
< |
real (kind=dp), dimension(:,:) :: f |
742 |
< |
real (kind=dp), dimension(:,:) :: t |
739 |
> |
real( kind = dp ), dimension(3,getNlocal()) :: u_l |
740 |
> |
real (kind=dp), dimension(9,getNlocal()) :: A |
741 |
> |
real (kind=dp), dimension(3,getNlocal()) :: f |
742 |
> |
real (kind=dp), dimension(3,getNlocal()) :: t |
743 |
|
|
744 |
|
logical, intent(inout) :: do_pot, do_stress |
745 |
|
integer, intent(in) :: i, j |
749 |
|
logical :: is_LJ_i, is_LJ_j |
750 |
|
logical :: is_DP_i, is_DP_j |
751 |
|
logical :: is_GB_i, is_GB_j |
752 |
+ |
logical :: is_EAM_i,is_EAM_j |
753 |
|
logical :: is_Sticky_i, is_Sticky_j |
754 |
|
integer :: me_i, me_j |
755 |
|
|
756 |
|
r = sqrt(rijsq) |
757 |
|
|
758 |
|
#ifdef IS_MPI |
759 |
+ |
if (tagRow(i) .eq. tagColumn(j)) then |
760 |
+ |
write(0,*) 'do_pair is doing', i , j, tagRow(i), tagColumn(j) |
761 |
+ |
endif |
762 |
|
|
763 |
|
me_i = atid_row(i) |
764 |
|
me_j = atid_col(j) |
783 |
|
call getElementProperty(atypes, me_j, "is_DP", is_DP_j) |
784 |
|
|
785 |
|
if ( is_DP_i .and. is_DP_j ) then |
545 |
– |
|
786 |
|
call do_dipole_pair(i, j, d, r, rijsq, pot, u_l, f, t, & |
787 |
|
do_pot, do_stress) |
788 |
|
if (FF_uses_RF .and. SimUsesRF()) then |
807 |
|
|
808 |
|
if (FF_uses_GB .and. SimUsesGB()) then |
809 |
|
|
810 |
+ |
|
811 |
|
call getElementProperty(atypes, me_i, "is_GB", is_GB_i) |
812 |
|
call getElementProperty(atypes, me_j, "is_GB", is_GB_j) |
813 |
|
|
817 |
|
endif |
818 |
|
endif |
819 |
|
|
820 |
+ |
|
821 |
+ |
|
822 |
+ |
if (FF_uses_EAM .and. SimUsesEAM()) then |
823 |
+ |
call getElementProperty(atypes, me_i, "is_EAM", is_EAM_i) |
824 |
+ |
call getElementProperty(atypes, me_j, "is_EAM", is_EAM_j) |
825 |
+ |
|
826 |
+ |
if ( is_EAM_i .and. is_EAM_j ) & |
827 |
+ |
call do_eam_pair(i, j, d, r, rijsq, pot, f, do_pot, do_stress) |
828 |
+ |
endif |
829 |
+ |
|
830 |
+ |
|
831 |
+ |
|
832 |
+ |
|
833 |
|
end subroutine do_pair |
834 |
+ |
|
835 |
+ |
|
836 |
+ |
|
837 |
+ |
subroutine do_prepair(i, j, rijsq, d, do_pot, do_stress, u_l, A, f, t, pot) |
838 |
+ |
real( kind = dp ) :: pot |
839 |
+ |
real( kind = dp ), dimension(3,getNlocal()) :: u_l |
840 |
+ |
real (kind=dp), dimension(9,getNlocal()) :: A |
841 |
+ |
real (kind=dp), dimension(3,getNlocal()) :: f |
842 |
+ |
real (kind=dp), dimension(3,getNlocal()) :: t |
843 |
+ |
|
844 |
+ |
logical, intent(inout) :: do_pot, do_stress |
845 |
+ |
integer, intent(in) :: i, j |
846 |
+ |
real ( kind = dp ), intent(inout) :: rijsq |
847 |
+ |
real ( kind = dp ) :: r |
848 |
+ |
real ( kind = dp ), intent(inout) :: d(3) |
849 |
+ |
|
850 |
+ |
logical :: is_EAM_i, is_EAM_j |
851 |
+ |
|
852 |
+ |
integer :: me_i, me_j |
853 |
+ |
|
854 |
+ |
r = sqrt(rijsq) |
855 |
+ |
|
856 |
|
|
857 |
+ |
#ifdef IS_MPI |
858 |
+ |
if (tagRow(i) .eq. tagColumn(j)) then |
859 |
+ |
write(0,*) 'do_pair is doing', i , j, tagRow(i), tagColumn(j) |
860 |
+ |
endif |
861 |
+ |
|
862 |
+ |
me_i = atid_row(i) |
863 |
+ |
me_j = atid_col(j) |
864 |
+ |
|
865 |
+ |
#else |
866 |
+ |
|
867 |
+ |
me_i = atid(i) |
868 |
+ |
me_j = atid(j) |
869 |
+ |
|
870 |
+ |
#endif |
871 |
+ |
|
872 |
+ |
if (FF_uses_EAM .and. SimUsesEAM()) then |
873 |
+ |
call getElementProperty(atypes, me_i, "is_EAM", is_EAM_i) |
874 |
+ |
call getElementProperty(atypes, me_j, "is_EAM", is_EAM_j) |
875 |
+ |
|
876 |
+ |
if ( is_EAM_i .and. is_EAM_j ) & |
877 |
+ |
call calc_EAM_prepair_rho(i, j, d, r, rijsq ) |
878 |
+ |
endif |
879 |
|
|
880 |
+ |
end subroutine do_prepair |
881 |
+ |
|
882 |
+ |
|
883 |
+ |
|
884 |
+ |
|
885 |
+ |
subroutine do_preforce(nlocal,pot) |
886 |
+ |
integer :: nlocal |
887 |
+ |
real( kind = dp ) :: pot |
888 |
+ |
|
889 |
+ |
if (FF_uses_EAM .and. SimUsesEAM()) then |
890 |
+ |
call calc_EAM_preforce_Frho(nlocal,pot) |
891 |
+ |
endif |
892 |
+ |
|
893 |
+ |
|
894 |
+ |
end subroutine do_preforce |
895 |
+ |
|
896 |
+ |
|
897 |
|
subroutine get_interatomic_vector(q_i, q_j, d, r_sq) |
898 |
|
|
899 |
|
real (kind = dp), dimension(3) :: q_i |
900 |
|
real (kind = dp), dimension(3) :: q_j |
901 |
|
real ( kind = dp ), intent(out) :: r_sq |
902 |
< |
real( kind = dp ) :: d(3) |
903 |
< |
real( kind = dp ) :: d_old(3) |
904 |
< |
d(1:3) = q_i(1:3) - q_j(1:3) |
905 |
< |
d_old = d |
902 |
> |
real( kind = dp ) :: d(3), scaled(3) |
903 |
> |
integer i |
904 |
> |
|
905 |
> |
d(1:3) = q_j(1:3) - q_i(1:3) |
906 |
> |
|
907 |
|
! Wrap back into periodic box if necessary |
908 |
|
if ( SimUsesPBC() ) then |
909 |
|
|
910 |
< |
d(1:3) = d(1:3) - box(1:3) * sign(1.0_dp,d(1:3)) * & |
911 |
< |
int(abs(d(1:3)/box(1:3)) + 0.5_dp) |
910 |
> |
if( .not.boxIsOrthorhombic ) then |
911 |
> |
! calc the scaled coordinates. |
912 |
> |
|
913 |
> |
scaled = matmul(HmatInv, d) |
914 |
> |
|
915 |
> |
! wrap the scaled coordinates |
916 |
> |
|
917 |
> |
scaled = scaled - anint(scaled) |
918 |
> |
|
919 |
> |
|
920 |
> |
! calc the wrapped real coordinates from the wrapped scaled |
921 |
> |
! coordinates |
922 |
> |
|
923 |
> |
d = matmul(Hmat,scaled) |
924 |
> |
|
925 |
> |
else |
926 |
> |
! calc the scaled coordinates. |
927 |
> |
|
928 |
> |
do i = 1, 3 |
929 |
> |
scaled(i) = d(i) * HmatInv(i,i) |
930 |
> |
|
931 |
> |
! wrap the scaled coordinates |
932 |
> |
|
933 |
> |
scaled(i) = scaled(i) - anint(scaled(i)) |
934 |
> |
|
935 |
> |
! calc the wrapped real coordinates from the wrapped scaled |
936 |
> |
! coordinates |
937 |
> |
|
938 |
> |
d(i) = scaled(i)*Hmat(i,i) |
939 |
> |
enddo |
940 |
> |
endif |
941 |
|
|
942 |
|
endif |
943 |
+ |
|
944 |
|
r_sq = dot_product(d,d) |
945 |
< |
|
945 |
> |
|
946 |
|
end subroutine get_interatomic_vector |
947 |
< |
|
947 |
> |
|
948 |
|
subroutine check_initialization(error) |
949 |
|
integer, intent(out) :: error |
950 |
|
|
951 |
|
error = 0 |
952 |
|
! Make sure we are properly initialized. |
953 |
|
if (.not. do_forces_initialized) then |
954 |
+ |
write(*,*) "Forces not initialized" |
955 |
|
error = -1 |
956 |
|
return |
957 |
|
endif |
999 |
|
|
1000 |
|
#endif |
1001 |
|
|
1002 |
+ |
|
1003 |
+ |
if (FF_uses_EAM .and. SimUsesEAM()) then |
1004 |
+ |
call clean_EAM() |
1005 |
+ |
endif |
1006 |
+ |
|
1007 |
+ |
|
1008 |
+ |
|
1009 |
+ |
|
1010 |
+ |
|
1011 |
|
rf = 0.0_dp |
1012 |
|
tau_Temp = 0.0_dp |
1013 |
|
virial_Temp = 0.0_dp |
658 |
– |
|
1014 |
|
end subroutine zero_work_arrays |
1015 |
|
|
1016 |
|
function skipThisPair(atom1, atom2) result(skip_it) |
1054 |
|
#else |
1055 |
|
unique_id_2 = atom2 |
1056 |
|
#endif |
1057 |
< |
|
1057 |
> |
|
1058 |
|
#ifdef IS_MPI |
1059 |
|
!! this situation should only arise in MPI simulations |
1060 |
|
if (unique_id_1 == unique_id_2) then |
1064 |
|
|
1065 |
|
!! this prevents us from doing the pair on multiple processors |
1066 |
|
if (unique_id_1 < unique_id_2) then |
1067 |
< |
if (mod(unique_id_1 + unique_id_2,2) == 0) skip_it = .true. |
1068 |
< |
return |
1067 |
> |
if (mod(unique_id_1 + unique_id_2,2) == 0) then |
1068 |
> |
skip_it = .true. |
1069 |
> |
return |
1070 |
> |
endif |
1071 |
|
else |
1072 |
< |
if (mod(unique_id_1 + unique_id_2,2) == 1) skip_it = .true. |
1073 |
< |
return |
1072 |
> |
if (mod(unique_id_1 + unique_id_2,2) == 1) then |
1073 |
> |
skip_it = .true. |
1074 |
> |
return |
1075 |
> |
endif |
1076 |
|
endif |
1077 |
|
#endif |
1078 |
< |
|
1078 |
> |
|
1079 |
|
!! the rest of these situations can happen in all simulations: |
1080 |
|
do i = 1, nExcludes_global |
1081 |
|
if ((excludesGlobal(i) == unique_id_1) .or. & |
1084 |
|
return |
1085 |
|
endif |
1086 |
|
enddo |
1087 |
< |
|
1087 |
> |
|
1088 |
|
do i = 1, nExcludes_local |
1089 |
|
if (excludesLocal(1,i) == unique_id_1) then |
1090 |
|
if (excludesLocal(2,i) == unique_id_2) then |
1120 |
|
doesit = FF_uses_RF |
1121 |
|
end function FF_RequiresPostpairCalc |
1122 |
|
|
1123 |
+ |
!! This cleans componets of force arrays belonging only to fortran |
1124 |
+ |
|
1125 |
|
end module do_Forces |