1 |
+ |
!! |
2 |
+ |
!! Copyright (c) 2005 The University of Notre Dame. All Rights Reserved. |
3 |
+ |
!! |
4 |
+ |
!! The University of Notre Dame grants you ("Licensee") a |
5 |
+ |
!! non-exclusive, royalty free, license to use, modify and |
6 |
+ |
!! redistribute this software in source and binary code form, provided |
7 |
+ |
!! that the following conditions are met: |
8 |
+ |
!! |
9 |
+ |
!! 1. Acknowledgement of the program authors must be made in any |
10 |
+ |
!! publication of scientific results based in part on use of the |
11 |
+ |
!! program. An acceptable form of acknowledgement is citation of |
12 |
+ |
!! the article in which the program was described (Matthew |
13 |
+ |
!! A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher |
14 |
+ |
!! J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented |
15 |
+ |
!! Parallel Simulation Engine for Molecular Dynamics," |
16 |
+ |
!! J. Comput. Chem. 26, pp. 252-271 (2005)) |
17 |
+ |
!! |
18 |
+ |
!! 2. Redistributions of source code must retain the above copyright |
19 |
+ |
!! notice, this list of conditions and the following disclaimer. |
20 |
+ |
!! |
21 |
+ |
!! 3. Redistributions in binary form must reproduce the above copyright |
22 |
+ |
!! notice, this list of conditions and the following disclaimer in the |
23 |
+ |
!! documentation and/or other materials provided with the |
24 |
+ |
!! distribution. |
25 |
+ |
!! |
26 |
+ |
!! This software is provided "AS IS," without a warranty of any |
27 |
+ |
!! kind. All express or implied conditions, representations and |
28 |
+ |
!! warranties, including any implied warranty of merchantability, |
29 |
+ |
!! fitness for a particular purpose or non-infringement, are hereby |
30 |
+ |
!! excluded. The University of Notre Dame and its licensors shall not |
31 |
+ |
!! be liable for any damages suffered by licensee as a result of |
32 |
+ |
!! using, modifying or distributing the software or its |
33 |
+ |
!! derivatives. In no event will the University of Notre Dame or its |
34 |
+ |
!! licensors be liable for any lost revenue, profit or data, or for |
35 |
+ |
!! direct, indirect, special, consequential, incidental or punitive |
36 |
+ |
!! damages, however caused and regardless of the theory of liability, |
37 |
+ |
!! arising out of the use of or inability to use software, even if the |
38 |
+ |
!! University of Notre Dame has been advised of the possibility of |
39 |
+ |
!! such damages. |
40 |
+ |
!! |
41 |
+ |
|
42 |
|
!! doForces.F90 |
43 |
|
!! module doForces |
44 |
|
!! Calculates Long Range forces. |
45 |
|
|
46 |
|
!! @author Charles F. Vardeman II |
47 |
|
!! @author Matthew Meineke |
48 |
< |
!! @version $Id: doForces.F90,v 1.3 2004-10-22 21:20:53 gezelter Exp $, $Date: 2004-10-22 21:20:53 $, $Name: not supported by cvs2svn $, $Revision: 1.3 $ |
48 |
> |
!! @version $Id: doForces.F90,v 1.20 2005-06-27 21:01:30 gezelter Exp $, $Date: 2005-06-27 21:01:30 $, $Name: not supported by cvs2svn $, $Revision: 1.20 $ |
49 |
|
|
50 |
+ |
|
51 |
|
module doForces |
52 |
|
use force_globals |
53 |
|
use simulation |
56 |
|
use switcheroo |
57 |
|
use neighborLists |
58 |
|
use lj |
59 |
< |
use sticky_pair |
60 |
< |
use dipole_dipole |
19 |
< |
use charge_charge |
59 |
> |
use sticky |
60 |
> |
use electrostatic_module |
61 |
|
use reaction_field |
62 |
|
use gb_pair |
63 |
+ |
use shapes |
64 |
|
use vector_class |
65 |
|
use eam |
66 |
|
use status |
73 |
|
|
74 |
|
#define __FORTRAN90 |
75 |
|
#include "UseTheForce/fSwitchingFunction.h" |
76 |
+ |
#include "UseTheForce/DarkSide/fInteractionMap.h" |
77 |
|
|
78 |
|
INTEGER, PARAMETER:: PREPAIR_LOOP = 1 |
79 |
|
INTEGER, PARAMETER:: PAIR_LOOP = 2 |
83 |
|
logical, save :: haveSIMvariables = .false. |
84 |
|
logical, save :: havePropertyMap = .false. |
85 |
|
logical, save :: haveSaneForceField = .false. |
86 |
< |
|
86 |
> |
|
87 |
|
logical, save :: FF_uses_DirectionalAtoms |
88 |
|
logical, save :: FF_uses_LennardJones |
89 |
< |
logical, save :: FF_uses_Electrostatic |
90 |
< |
logical, save :: FF_uses_charges |
91 |
< |
logical, save :: FF_uses_dipoles |
92 |
< |
logical, save :: FF_uses_sticky |
89 |
> |
logical, save :: FF_uses_Electrostatics |
90 |
> |
logical, save :: FF_uses_Charges |
91 |
> |
logical, save :: FF_uses_Dipoles |
92 |
> |
logical, save :: FF_uses_Quadrupoles |
93 |
> |
logical, save :: FF_uses_Sticky |
94 |
> |
logical, save :: FF_uses_StickyPower |
95 |
|
logical, save :: FF_uses_GayBerne |
96 |
|
logical, save :: FF_uses_EAM |
97 |
|
logical, save :: FF_uses_Shapes |
103 |
|
logical, save :: SIM_uses_Electrostatics |
104 |
|
logical, save :: SIM_uses_Charges |
105 |
|
logical, save :: SIM_uses_Dipoles |
106 |
+ |
logical, save :: SIM_uses_Quadrupoles |
107 |
|
logical, save :: SIM_uses_Sticky |
108 |
+ |
logical, save :: SIM_uses_StickyPower |
109 |
|
logical, save :: SIM_uses_GayBerne |
110 |
|
logical, save :: SIM_uses_EAM |
111 |
|
logical, save :: SIM_uses_Shapes |
135 |
|
logical :: is_Electrostatic = .false. |
136 |
|
logical :: is_Charge = .false. |
137 |
|
logical :: is_Dipole = .false. |
138 |
+ |
logical :: is_Quadrupole = .false. |
139 |
|
logical :: is_Sticky = .false. |
140 |
+ |
logical :: is_StickyPower = .false. |
141 |
|
logical :: is_GayBerne = .false. |
142 |
|
logical :: is_EAM = .false. |
143 |
|
logical :: is_Shape = .false. |
149 |
|
contains |
150 |
|
|
151 |
|
subroutine setRlistDF( this_rlist ) |
152 |
< |
|
152 |
> |
|
153 |
|
real(kind=dp) :: this_rlist |
154 |
|
|
155 |
|
rlist = this_rlist |
156 |
|
rlistsq = rlist * rlist |
157 |
< |
|
157 |
> |
|
158 |
|
haveRlist = .true. |
159 |
|
|
160 |
< |
end subroutine setRlistDF |
160 |
> |
end subroutine setRlistDF |
161 |
|
|
162 |
|
subroutine createPropertyMap(status) |
163 |
|
integer :: nAtypes |
174 |
|
status = -1 |
175 |
|
return |
176 |
|
end if |
177 |
< |
|
177 |
> |
|
178 |
|
if (.not. allocated(PropertyMap)) then |
179 |
|
allocate(PropertyMap(nAtypes)) |
180 |
|
endif |
185 |
|
|
186 |
|
call getElementProperty(atypes, i, "is_LennardJones", thisProperty) |
187 |
|
PropertyMap(i)%is_LennardJones = thisProperty |
188 |
< |
|
188 |
> |
|
189 |
|
call getElementProperty(atypes, i, "is_Electrostatic", thisProperty) |
190 |
|
PropertyMap(i)%is_Electrostatic = thisProperty |
191 |
|
|
192 |
|
call getElementProperty(atypes, i, "is_Charge", thisProperty) |
193 |
|
PropertyMap(i)%is_Charge = thisProperty |
194 |
< |
|
194 |
> |
|
195 |
|
call getElementProperty(atypes, i, "is_Dipole", thisProperty) |
196 |
|
PropertyMap(i)%is_Dipole = thisProperty |
197 |
|
|
198 |
+ |
call getElementProperty(atypes, i, "is_Quadrupole", thisProperty) |
199 |
+ |
PropertyMap(i)%is_Quadrupole = thisProperty |
200 |
+ |
|
201 |
|
call getElementProperty(atypes, i, "is_Sticky", thisProperty) |
202 |
|
PropertyMap(i)%is_Sticky = thisProperty |
203 |
+ |
|
204 |
+ |
call getElementProperty(atypes, i, "is_StickyPower", thisProperty) |
205 |
+ |
PropertyMap(i)%is_StickyPower = thisProperty |
206 |
|
|
207 |
|
call getElementProperty(atypes, i, "is_GayBerne", thisProperty) |
208 |
|
PropertyMap(i)%is_GayBerne = thisProperty |
228 |
|
SIM_uses_Charges = SimUsesCharges() |
229 |
|
SIM_uses_Dipoles = SimUsesDipoles() |
230 |
|
SIM_uses_Sticky = SimUsesSticky() |
231 |
+ |
SIM_uses_StickyPower = SimUsesStickyPower() |
232 |
|
SIM_uses_GayBerne = SimUsesGayBerne() |
233 |
|
SIM_uses_EAM = SimUsesEAM() |
234 |
|
SIM_uses_Shapes = SimUsesShapes() |
249 |
|
integer :: myStatus |
250 |
|
|
251 |
|
error = 0 |
252 |
< |
|
252 |
> |
|
253 |
|
if (.not. havePropertyMap) then |
254 |
|
|
255 |
|
myStatus = 0 |
294 |
|
#endif |
295 |
|
return |
296 |
|
end subroutine doReadyCheck |
241 |
– |
|
297 |
|
|
298 |
+ |
|
299 |
|
subroutine init_FF(use_RF_c, thisStat) |
300 |
|
|
301 |
|
logical, intent(in) :: use_RF_c |
310 |
|
|
311 |
|
!! Fortran's version of a cast: |
312 |
|
FF_uses_RF = use_RF_c |
313 |
< |
|
313 |
> |
|
314 |
|
!! init_FF is called *after* all of the atom types have been |
315 |
|
!! defined in atype_module using the new_atype subroutine. |
316 |
|
!! |
317 |
|
!! this will scan through the known atypes and figure out what |
318 |
|
!! interactions are used by the force field. |
319 |
< |
|
319 |
> |
|
320 |
|
FF_uses_DirectionalAtoms = .false. |
321 |
|
FF_uses_LennardJones = .false. |
322 |
< |
FF_uses_Electrostatic = .false. |
322 |
> |
FF_uses_Electrostatics = .false. |
323 |
|
FF_uses_Charges = .false. |
324 |
|
FF_uses_Dipoles = .false. |
325 |
|
FF_uses_Sticky = .false. |
326 |
+ |
FF_uses_StickyPower = .false. |
327 |
|
FF_uses_GayBerne = .false. |
328 |
|
FF_uses_EAM = .false. |
329 |
|
FF_uses_Shapes = .false. |
330 |
|
FF_uses_FLARB = .false. |
331 |
< |
|
331 |
> |
|
332 |
|
call getMatchingElementList(atypes, "is_Directional", .true., & |
333 |
|
nMatches, MatchList) |
334 |
|
if (nMatches .gt. 0) FF_uses_DirectionalAtoms = .true. |
336 |
|
call getMatchingElementList(atypes, "is_LennardJones", .true., & |
337 |
|
nMatches, MatchList) |
338 |
|
if (nMatches .gt. 0) FF_uses_LennardJones = .true. |
339 |
< |
|
339 |
> |
|
340 |
|
call getMatchingElementList(atypes, "is_Electrostatic", .true., & |
341 |
|
nMatches, MatchList) |
342 |
|
if (nMatches .gt. 0) then |
343 |
< |
FF_uses_Electrostatic = .true. |
343 |
> |
FF_uses_Electrostatics = .true. |
344 |
|
endif |
345 |
|
|
346 |
|
call getMatchingElementList(atypes, "is_Charge", .true., & |
347 |
|
nMatches, MatchList) |
348 |
|
if (nMatches .gt. 0) then |
349 |
< |
FF_uses_charges = .true. |
350 |
< |
FF_uses_electrostatic = .true. |
349 |
> |
FF_uses_Charges = .true. |
350 |
> |
FF_uses_Electrostatics = .true. |
351 |
|
endif |
352 |
< |
|
352 |
> |
|
353 |
|
call getMatchingElementList(atypes, "is_Dipole", .true., & |
354 |
|
nMatches, MatchList) |
355 |
|
if (nMatches .gt. 0) then |
356 |
< |
FF_uses_dipoles = .true. |
357 |
< |
FF_uses_electrostatic = .true. |
356 |
> |
FF_uses_Dipoles = .true. |
357 |
> |
FF_uses_Electrostatics = .true. |
358 |
|
FF_uses_DirectionalAtoms = .true. |
359 |
|
endif |
360 |
< |
|
360 |
> |
|
361 |
> |
call getMatchingElementList(atypes, "is_Quadrupole", .true., & |
362 |
> |
nMatches, MatchList) |
363 |
> |
if (nMatches .gt. 0) then |
364 |
> |
FF_uses_Quadrupoles = .true. |
365 |
> |
FF_uses_Electrostatics = .true. |
366 |
> |
FF_uses_DirectionalAtoms = .true. |
367 |
> |
endif |
368 |
> |
|
369 |
|
call getMatchingElementList(atypes, "is_Sticky", .true., nMatches, & |
370 |
|
MatchList) |
371 |
|
if (nMatches .gt. 0) then |
372 |
|
FF_uses_Sticky = .true. |
373 |
|
FF_uses_DirectionalAtoms = .true. |
374 |
|
endif |
375 |
+ |
|
376 |
+ |
call getMatchingElementList(atypes, "is_StickyPower", .true., nMatches, & |
377 |
+ |
MatchList) |
378 |
+ |
if (nMatches .gt. 0) then |
379 |
+ |
FF_uses_StickyPower = .true. |
380 |
+ |
FF_uses_DirectionalAtoms = .true. |
381 |
+ |
endif |
382 |
|
|
383 |
|
call getMatchingElementList(atypes, "is_GayBerne", .true., & |
384 |
|
nMatches, MatchList) |
386 |
|
FF_uses_GayBerne = .true. |
387 |
|
FF_uses_DirectionalAtoms = .true. |
388 |
|
endif |
389 |
< |
|
389 |
> |
|
390 |
|
call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList) |
391 |
|
if (nMatches .gt. 0) FF_uses_EAM = .true. |
392 |
< |
|
392 |
> |
|
393 |
|
call getMatchingElementList(atypes, "is_Shape", .true., & |
394 |
|
nMatches, MatchList) |
395 |
|
if (nMatches .gt. 0) then |
403 |
|
|
404 |
|
!! Assume sanity (for the sake of argument) |
405 |
|
haveSaneForceField = .true. |
406 |
< |
|
406 |
> |
|
407 |
|
!! check to make sure the FF_uses_RF setting makes sense |
408 |
< |
|
408 |
> |
|
409 |
|
if (FF_uses_dipoles) then |
410 |
|
if (FF_uses_RF) then |
411 |
|
dielect = getDielect() |
418 |
|
haveSaneForceField = .false. |
419 |
|
return |
420 |
|
endif |
349 |
– |
endif |
350 |
– |
|
351 |
– |
if (FF_uses_sticky) then |
352 |
– |
call check_sticky_FF(my_status) |
353 |
– |
if (my_status /= 0) then |
354 |
– |
thisStat = -1 |
355 |
– |
haveSaneForceField = .false. |
356 |
– |
return |
357 |
– |
end if |
421 |
|
endif |
422 |
+ |
|
423 |
+ |
!sticky module does not contain check_sticky_FF anymore |
424 |
+ |
!if (FF_uses_sticky) then |
425 |
+ |
! call check_sticky_FF(my_status) |
426 |
+ |
! if (my_status /= 0) then |
427 |
+ |
! thisStat = -1 |
428 |
+ |
! haveSaneForceField = .false. |
429 |
+ |
! return |
430 |
+ |
! end if |
431 |
+ |
!endif |
432 |
|
|
433 |
|
if (FF_uses_EAM) then |
434 |
< |
call init_EAM_FF(my_status) |
434 |
> |
call init_EAM_FF(my_status) |
435 |
|
if (my_status /= 0) then |
436 |
|
write(default_error, *) "init_EAM_FF returned a bad status" |
437 |
|
thisStat = -1 |
451 |
|
|
452 |
|
if (FF_uses_GayBerne .and. FF_uses_LennardJones) then |
453 |
|
endif |
454 |
< |
|
454 |
> |
|
455 |
|
if (.not. haveNeighborList) then |
456 |
|
!! Create neighbor lists |
457 |
|
call expandNeighborList(nLocal, my_status) |
461 |
|
return |
462 |
|
endif |
463 |
|
haveNeighborList = .true. |
464 |
< |
endif |
465 |
< |
|
464 |
> |
endif |
465 |
> |
|
466 |
|
end subroutine init_FF |
394 |
– |
|
467 |
|
|
468 |
+ |
|
469 |
|
!! Does force loop over i,j pairs. Calls do_pair to calculates forces. |
470 |
|
!-------------------------------------------------------------> |
471 |
< |
subroutine do_force_loop(q, q_group, A, u_l, f, t, tau, pot, & |
471 |
> |
subroutine do_force_loop(q, q_group, A, eFrame, f, t, tau, pot, & |
472 |
|
do_pot_c, do_stress_c, error) |
473 |
|
!! Position array provided by C, dimensioned by getNlocal |
474 |
|
real ( kind = dp ), dimension(3, nLocal) :: q |
477 |
|
!! Rotation Matrix for each long range particle in simulation. |
478 |
|
real( kind = dp), dimension(9, nLocal) :: A |
479 |
|
!! Unit vectors for dipoles (lab frame) |
480 |
< |
real( kind = dp ), dimension(3,nLocal) :: u_l |
480 |
> |
real( kind = dp ), dimension(9,nLocal) :: eFrame |
481 |
|
!! Force array provided by C, dimensioned by getNlocal |
482 |
|
real ( kind = dp ), dimension(3,nLocal) :: f |
483 |
|
!! Torsion array provided by C, dimensioned by getNlocal |
517 |
|
integer :: loopStart, loopEnd, loop |
518 |
|
|
519 |
|
real(kind=dp) :: listSkin = 1.0 |
520 |
< |
|
520 |
> |
|
521 |
|
!! initialize local variables |
522 |
< |
|
522 |
> |
|
523 |
|
#ifdef IS_MPI |
524 |
|
pot_local = 0.0_dp |
525 |
|
nAtomsInRow = getNatomsInRow(plan_atom_row) |
529 |
|
#else |
530 |
|
natoms = nlocal |
531 |
|
#endif |
532 |
< |
|
532 |
> |
|
533 |
|
call doReadyCheck(localError) |
534 |
|
if ( localError .ne. 0 ) then |
535 |
|
call handleError("do_force_loop", "Not Initialized") |
537 |
|
return |
538 |
|
end if |
539 |
|
call zero_work_arrays() |
540 |
< |
|
540 |
> |
|
541 |
|
do_pot = do_pot_c |
542 |
|
do_stress = do_stress_c |
543 |
< |
|
543 |
> |
|
544 |
|
! Gather all information needed by all force loops: |
545 |
< |
|
545 |
> |
|
546 |
|
#ifdef IS_MPI |
547 |
< |
|
547 |
> |
|
548 |
|
call gather(q, q_Row, plan_atom_row_3d) |
549 |
|
call gather(q, q_Col, plan_atom_col_3d) |
550 |
|
|
551 |
|
call gather(q_group, q_group_Row, plan_group_row_3d) |
552 |
|
call gather(q_group, q_group_Col, plan_group_col_3d) |
553 |
< |
|
553 |
> |
|
554 |
|
if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then |
555 |
< |
call gather(u_l, u_l_Row, plan_atom_row_3d) |
556 |
< |
call gather(u_l, u_l_Col, plan_atom_col_3d) |
557 |
< |
|
555 |
> |
call gather(eFrame, eFrame_Row, plan_atom_row_rotation) |
556 |
> |
call gather(eFrame, eFrame_Col, plan_atom_col_rotation) |
557 |
> |
|
558 |
|
call gather(A, A_Row, plan_atom_row_rotation) |
559 |
|
call gather(A, A_Col, plan_atom_col_rotation) |
560 |
|
endif |
561 |
< |
|
561 |
> |
|
562 |
|
#endif |
563 |
< |
|
563 |
> |
|
564 |
|
!! Begin force loop timing: |
565 |
|
#ifdef PROFILE |
566 |
|
call cpu_time(forceTimeInitial) |
567 |
|
nloops = nloops + 1 |
568 |
|
#endif |
569 |
< |
|
569 |
> |
|
570 |
|
loopEnd = PAIR_LOOP |
571 |
|
if (FF_RequiresPrepairCalc() .and. SIM_requires_prepair_calc) then |
572 |
|
loopStart = PREPAIR_LOOP |
581 |
|
if (loop .eq. loopStart) then |
582 |
|
#ifdef IS_MPI |
583 |
|
call checkNeighborList(nGroupsInRow, q_group_row, listSkin, & |
584 |
< |
update_nlist) |
584 |
> |
update_nlist) |
585 |
|
#else |
586 |
|
call checkNeighborList(nGroups, q_group, listSkin, & |
587 |
< |
update_nlist) |
587 |
> |
update_nlist) |
588 |
|
#endif |
589 |
|
endif |
590 |
< |
|
590 |
> |
|
591 |
|
if (update_nlist) then |
592 |
|
!! save current configuration and construct neighbor list |
593 |
|
#ifdef IS_MPI |
598 |
|
neighborListSize = size(list) |
599 |
|
nlist = 0 |
600 |
|
endif |
601 |
< |
|
601 |
> |
|
602 |
|
istart = 1 |
603 |
|
#ifdef IS_MPI |
604 |
|
iend = nGroupsInRow |
608 |
|
outer: do i = istart, iend |
609 |
|
|
610 |
|
if (update_nlist) point(i) = nlist + 1 |
611 |
< |
|
611 |
> |
|
612 |
|
n_in_i = groupStartRow(i+1) - groupStartRow(i) |
613 |
< |
|
613 |
> |
|
614 |
|
if (update_nlist) then |
615 |
|
#ifdef IS_MPI |
616 |
|
jstart = 1 |
625 |
|
! make sure group i has neighbors |
626 |
|
if (jstart .gt. jend) cycle outer |
627 |
|
endif |
628 |
< |
|
628 |
> |
|
629 |
|
do jnab = jstart, jend |
630 |
|
if (update_nlist) then |
631 |
|
j = jnab |
644 |
|
if (rgrpsq < rlistsq) then |
645 |
|
if (update_nlist) then |
646 |
|
nlist = nlist + 1 |
647 |
< |
|
647 |
> |
|
648 |
|
if (nlist > neighborListSize) then |
649 |
|
#ifdef IS_MPI |
650 |
|
call expandNeighborList(nGroupsInRow, listerror) |
658 |
|
end if |
659 |
|
neighborListSize = size(list) |
660 |
|
endif |
661 |
< |
|
661 |
> |
|
662 |
|
list(nlist) = j |
663 |
|
endif |
664 |
< |
|
664 |
> |
|
665 |
|
if (loop .eq. PAIR_LOOP) then |
666 |
|
vij = 0.0d0 |
667 |
|
fij(1:3) = 0.0d0 |
668 |
|
endif |
669 |
< |
|
669 |
> |
|
670 |
|
call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, & |
671 |
|
in_switching_region) |
672 |
< |
|
672 |
> |
|
673 |
|
n_in_j = groupStartCol(j+1) - groupStartCol(j) |
674 |
< |
|
674 |
> |
|
675 |
|
do ia = groupStartRow(i), groupStartRow(i+1)-1 |
676 |
< |
|
676 |
> |
|
677 |
|
atom1 = groupListRow(ia) |
678 |
< |
|
678 |
> |
|
679 |
|
inner: do jb = groupStartCol(j), groupStartCol(j+1)-1 |
680 |
< |
|
680 |
> |
|
681 |
|
atom2 = groupListCol(jb) |
682 |
< |
|
682 |
> |
|
683 |
|
if (skipThisPair(atom1, atom2)) cycle inner |
684 |
|
|
685 |
|
if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then |
699 |
|
#ifdef IS_MPI |
700 |
|
call do_prepair(atom1, atom2, ratmsq, d_atm, sw, & |
701 |
|
rgrpsq, d_grp, do_pot, do_stress, & |
702 |
< |
u_l, A, f, t, pot_local) |
702 |
> |
eFrame, A, f, t, pot_local) |
703 |
|
#else |
704 |
|
call do_prepair(atom1, atom2, ratmsq, d_atm, sw, & |
705 |
|
rgrpsq, d_grp, do_pot, do_stress, & |
706 |
< |
u_l, A, f, t, pot) |
706 |
> |
eFrame, A, f, t, pot) |
707 |
|
#endif |
708 |
|
else |
709 |
|
#ifdef IS_MPI |
710 |
|
call do_pair(atom1, atom2, ratmsq, d_atm, sw, & |
711 |
|
do_pot, & |
712 |
< |
u_l, A, f, t, pot_local, vpair, fpair) |
712 |
> |
eFrame, A, f, t, pot_local, vpair, fpair) |
713 |
|
#else |
714 |
|
call do_pair(atom1, atom2, ratmsq, d_atm, sw, & |
715 |
|
do_pot, & |
716 |
< |
u_l, A, f, t, pot, vpair, fpair) |
716 |
> |
eFrame, A, f, t, pot, vpair, fpair) |
717 |
|
#endif |
718 |
|
|
719 |
|
vij = vij + vpair |
721 |
|
endif |
722 |
|
enddo inner |
723 |
|
enddo |
724 |
< |
|
724 |
> |
|
725 |
|
if (loop .eq. PAIR_LOOP) then |
726 |
|
if (in_switching_region) then |
727 |
|
swderiv = vij*dswdr/rgrp |
728 |
|
fij(1) = fij(1) + swderiv*d_grp(1) |
729 |
|
fij(2) = fij(2) + swderiv*d_grp(2) |
730 |
|
fij(3) = fij(3) + swderiv*d_grp(3) |
731 |
< |
|
731 |
> |
|
732 |
|
do ia=groupStartRow(i), groupStartRow(i+1)-1 |
733 |
|
atom1=groupListRow(ia) |
734 |
|
mf = mfactRow(atom1) |
742 |
|
f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf |
743 |
|
#endif |
744 |
|
enddo |
745 |
< |
|
745 |
> |
|
746 |
|
do jb=groupStartCol(j), groupStartCol(j+1)-1 |
747 |
|
atom2=groupListCol(jb) |
748 |
|
mf = mfactCol(atom2) |
757 |
|
#endif |
758 |
|
enddo |
759 |
|
endif |
760 |
< |
|
760 |
> |
|
761 |
|
if (do_stress) call add_stress_tensor(d_grp, fij) |
762 |
|
endif |
763 |
|
end if |
764 |
|
enddo |
765 |
|
enddo outer |
766 |
< |
|
766 |
> |
|
767 |
|
if (update_nlist) then |
768 |
|
#ifdef IS_MPI |
769 |
|
point(nGroupsInRow + 1) = nlist + 1 |
777 |
|
update_nlist = .false. |
778 |
|
endif |
779 |
|
endif |
780 |
< |
|
780 |
> |
|
781 |
|
if (loop .eq. PREPAIR_LOOP) then |
782 |
|
call do_preforce(nlocal, pot) |
783 |
|
endif |
784 |
< |
|
784 |
> |
|
785 |
|
enddo |
786 |
< |
|
786 |
> |
|
787 |
|
!! Do timing |
788 |
|
#ifdef PROFILE |
789 |
|
call cpu_time(forceTimeFinal) |
790 |
|
forceTime = forceTime + forceTimeFinal - forceTimeInitial |
791 |
|
#endif |
792 |
< |
|
792 |
> |
|
793 |
|
#ifdef IS_MPI |
794 |
|
!!distribute forces |
795 |
< |
|
795 |
> |
|
796 |
|
f_temp = 0.0_dp |
797 |
|
call scatter(f_Row,f_temp,plan_atom_row_3d) |
798 |
|
do i = 1,nlocal |
799 |
|
f(1:3,i) = f(1:3,i) + f_temp(1:3,i) |
800 |
|
end do |
801 |
< |
|
801 |
> |
|
802 |
|
f_temp = 0.0_dp |
803 |
|
call scatter(f_Col,f_temp,plan_atom_col_3d) |
804 |
|
do i = 1,nlocal |
805 |
|
f(1:3,i) = f(1:3,i) + f_temp(1:3,i) |
806 |
|
end do |
807 |
< |
|
807 |
> |
|
808 |
|
if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then |
809 |
|
t_temp = 0.0_dp |
810 |
|
call scatter(t_Row,t_temp,plan_atom_row_3d) |
813 |
|
end do |
814 |
|
t_temp = 0.0_dp |
815 |
|
call scatter(t_Col,t_temp,plan_atom_col_3d) |
816 |
< |
|
816 |
> |
|
817 |
|
do i = 1,nlocal |
818 |
|
t(1:3,i) = t(1:3,i) + t_temp(1:3,i) |
819 |
|
end do |
820 |
|
endif |
821 |
< |
|
821 |
> |
|
822 |
|
if (do_pot) then |
823 |
|
! scatter/gather pot_row into the members of my column |
824 |
|
call scatter(pot_Row, pot_Temp, plan_atom_row) |
825 |
< |
|
825 |
> |
|
826 |
|
! scatter/gather pot_local into all other procs |
827 |
|
! add resultant to get total pot |
828 |
|
do i = 1, nlocal |
829 |
|
pot_local = pot_local + pot_Temp(i) |
830 |
|
enddo |
831 |
< |
|
831 |
> |
|
832 |
|
pot_Temp = 0.0_DP |
833 |
< |
|
833 |
> |
|
834 |
|
call scatter(pot_Col, pot_Temp, plan_atom_col) |
835 |
|
do i = 1, nlocal |
836 |
|
pot_local = pot_local + pot_Temp(i) |
837 |
|
enddo |
838 |
< |
|
838 |
> |
|
839 |
|
endif |
840 |
|
#endif |
841 |
< |
|
841 |
> |
|
842 |
|
if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then |
843 |
< |
|
843 |
> |
|
844 |
|
if (FF_uses_RF .and. SIM_uses_RF) then |
845 |
< |
|
845 |
> |
|
846 |
|
#ifdef IS_MPI |
847 |
|
call scatter(rf_Row,rf,plan_atom_row_3d) |
848 |
|
call scatter(rf_Col,rf_Temp,plan_atom_col_3d) |
850 |
|
rf(1:3,i) = rf(1:3,i) + rf_Temp(1:3,i) |
851 |
|
end do |
852 |
|
#endif |
853 |
< |
|
853 |
> |
|
854 |
|
do i = 1, nLocal |
855 |
< |
|
855 |
> |
|
856 |
|
rfpot = 0.0_DP |
857 |
|
#ifdef IS_MPI |
858 |
|
me_i = atid_row(i) |
859 |
|
#else |
860 |
|
me_i = atid(i) |
861 |
|
#endif |
862 |
< |
|
862 |
> |
|
863 |
|
if (PropertyMap(me_i)%is_Dipole) then |
864 |
< |
|
864 |
> |
|
865 |
|
mu_i = getDipoleMoment(me_i) |
866 |
< |
|
866 |
> |
|
867 |
|
!! The reaction field needs to include a self contribution |
868 |
|
!! to the field: |
869 |
< |
call accumulate_self_rf(i, mu_i, u_l) |
869 |
> |
call accumulate_self_rf(i, mu_i, eFrame) |
870 |
|
!! Get the reaction field contribution to the |
871 |
|
!! potential and torques: |
872 |
< |
call reaction_field_final(i, mu_i, u_l, rfpot, t, do_pot) |
872 |
> |
call reaction_field_final(i, mu_i, eFrame, rfpot, t, do_pot) |
873 |
|
#ifdef IS_MPI |
874 |
|
pot_local = pot_local + rfpot |
875 |
|
#else |
876 |
|
pot = pot + rfpot |
877 |
< |
|
877 |
> |
|
878 |
|
#endif |
879 |
< |
endif |
879 |
> |
endif |
880 |
|
enddo |
881 |
|
endif |
882 |
|
endif |
883 |
< |
|
884 |
< |
|
883 |
> |
|
884 |
> |
|
885 |
|
#ifdef IS_MPI |
886 |
< |
|
886 |
> |
|
887 |
|
if (do_pot) then |
888 |
|
pot = pot + pot_local |
889 |
|
!! we assume the c code will do the allreduce to get the total potential |
890 |
|
!! we could do it right here if we needed to... |
891 |
|
endif |
892 |
< |
|
892 |
> |
|
893 |
|
if (do_stress) then |
894 |
|
call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, & |
895 |
|
mpi_comm_world,mpi_err) |
896 |
|
call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, & |
897 |
|
mpi_comm_world,mpi_err) |
898 |
|
endif |
899 |
< |
|
899 |
> |
|
900 |
|
#else |
901 |
< |
|
901 |
> |
|
902 |
|
if (do_stress) then |
903 |
|
tau = tau_Temp |
904 |
|
virial = virial_Temp |
905 |
|
endif |
906 |
< |
|
906 |
> |
|
907 |
|
#endif |
908 |
< |
|
908 |
> |
|
909 |
|
end subroutine do_force_loop |
910 |
< |
|
910 |
> |
|
911 |
|
subroutine do_pair(i, j, rijsq, d, sw, do_pot, & |
912 |
< |
u_l, A, f, t, pot, vpair, fpair) |
912 |
> |
eFrame, A, f, t, pot, vpair, fpair) |
913 |
|
|
914 |
|
real( kind = dp ) :: pot, vpair, sw |
915 |
|
real( kind = dp ), dimension(3) :: fpair |
916 |
|
real( kind = dp ), dimension(nLocal) :: mfact |
917 |
< |
real( kind = dp ), dimension(3,nLocal) :: u_l |
917 |
> |
real( kind = dp ), dimension(9,nLocal) :: eFrame |
918 |
|
real( kind = dp ), dimension(9,nLocal) :: A |
919 |
|
real( kind = dp ), dimension(3,nLocal) :: f |
920 |
|
real( kind = dp ), dimension(3,nLocal) :: t |
924 |
|
real ( kind = dp ), intent(inout) :: rijsq |
925 |
|
real ( kind = dp ) :: r |
926 |
|
real ( kind = dp ), intent(inout) :: d(3) |
927 |
+ |
real ( kind = dp ) :: ebalance |
928 |
|
integer :: me_i, me_j |
929 |
|
|
930 |
+ |
integer :: iMap |
931 |
+ |
|
932 |
|
r = sqrt(rijsq) |
933 |
|
vpair = 0.0d0 |
934 |
|
fpair(1:3) = 0.0d0 |
940 |
|
me_i = atid(i) |
941 |
|
me_j = atid(j) |
942 |
|
#endif |
867 |
– |
|
868 |
– |
if (FF_uses_LennardJones .and. SIM_uses_LennardJones) then |
869 |
– |
|
870 |
– |
if ( PropertyMap(me_i)%is_LennardJones .and. & |
871 |
– |
PropertyMap(me_j)%is_LennardJones ) then |
872 |
– |
call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot) |
873 |
– |
endif |
874 |
– |
|
875 |
– |
endif |
876 |
– |
|
877 |
– |
if (FF_uses_charges .and. SIM_uses_charges) then |
878 |
– |
|
879 |
– |
if (PropertyMap(me_i)%is_Charge .and. PropertyMap(me_j)%is_Charge) then |
880 |
– |
call do_charge_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
881 |
– |
pot, f, do_pot) |
882 |
– |
endif |
883 |
– |
|
884 |
– |
endif |
885 |
– |
|
886 |
– |
if (FF_uses_dipoles .and. SIM_uses_dipoles) then |
887 |
– |
|
888 |
– |
if ( PropertyMap(me_i)%is_Dipole .and. PropertyMap(me_j)%is_Dipole) then |
889 |
– |
call do_dipole_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
890 |
– |
pot, u_l, f, t, do_pot) |
891 |
– |
if (FF_uses_RF .and. SIM_uses_RF) then |
892 |
– |
call accumulate_rf(i, j, r, u_l, sw) |
893 |
– |
call rf_correct_forces(i, j, d, r, u_l, sw, f, fpair) |
894 |
– |
endif |
895 |
– |
endif |
943 |
|
|
944 |
+ |
iMap = InteractionMap(me_i, me_j)%InteractionHash |
945 |
+ |
|
946 |
+ |
if ( iand(iMap, LJ_PAIR).ne.0 ) then |
947 |
+ |
call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot) |
948 |
|
endif |
949 |
|
|
950 |
< |
if (FF_uses_Sticky .and. SIM_uses_sticky) then |
950 |
> |
if ( iand(iMap, ELECTROSTATIC_PAIR).ne.0 ) then |
951 |
> |
call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, & |
952 |
> |
pot, eFrame, f, t, do_pot) |
953 |
|
|
954 |
< |
if ( PropertyMap(me_i)%is_Sticky .and. PropertyMap(me_j)%is_Sticky) then |
955 |
< |
call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
956 |
< |
pot, A, f, t, do_pot) |
954 |
> |
if (FF_uses_dipoles .and. SIM_uses_dipoles) then |
955 |
> |
if ( PropertyMap(me_i)%is_Dipole .and. & |
956 |
> |
PropertyMap(me_j)%is_Dipole) then |
957 |
> |
if (FF_uses_RF .and. SIM_uses_RF) then |
958 |
> |
call accumulate_rf(i, j, r, eFrame, sw) |
959 |
> |
call rf_correct_forces(i, j, d, r, eFrame, sw, f, fpair) |
960 |
> |
endif |
961 |
> |
endif |
962 |
|
endif |
905 |
– |
|
963 |
|
endif |
964 |
|
|
965 |
+ |
if ( iand(iMap, STICKY_PAIR).ne.0 ) then |
966 |
+ |
call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
967 |
+ |
pot, A, f, t, do_pot) |
968 |
+ |
endif |
969 |
|
|
970 |
< |
if (FF_uses_GayBerne .and. SIM_uses_GayBerne) then |
971 |
< |
|
972 |
< |
if ( PropertyMap(me_i)%is_GayBerne .and. & |
912 |
< |
PropertyMap(me_j)%is_GayBerne) then |
913 |
< |
call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
914 |
< |
pot, u_l, f, t, do_pot) |
915 |
< |
endif |
916 |
< |
|
970 |
> |
if ( iand(iMap, STICKYPOWER_PAIR).ne.0 ) then |
971 |
> |
call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
972 |
> |
pot, A, f, t, do_pot) |
973 |
|
endif |
974 |
+ |
|
975 |
+ |
if ( iand(iMap, GAYBERNE_PAIR).ne.0 ) then |
976 |
+ |
call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
977 |
+ |
pot, A, f, t, do_pot) |
978 |
+ |
endif |
979 |
|
|
980 |
< |
if (FF_uses_EAM .and. SIM_uses_EAM) then |
981 |
< |
|
982 |
< |
if ( PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) then |
922 |
< |
call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, & |
923 |
< |
do_pot) |
924 |
< |
endif |
925 |
< |
|
980 |
> |
if ( iand(iMap, GAYBERNE_LJ).ne.0 ) then |
981 |
> |
call do_gblj_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
982 |
> |
pot, A, f, t, do_pot) |
983 |
|
endif |
984 |
|
|
985 |
< |
if (FF_uses_Shapes .and. SIM_uses_Shapes) then |
986 |
< |
|
987 |
< |
if ( PropertyMap(me_i)%is_Shape .and. & |
931 |
< |
PropertyMap(me_j)%is_Shape ) then |
932 |
< |
call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
933 |
< |
pot, u_l, f, t, do_pot) |
934 |
< |
endif |
935 |
< |
|
985 |
> |
if ( iand(iMap, EAM_PAIR).ne.0 ) then |
986 |
> |
call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, & |
987 |
> |
do_pot) |
988 |
|
endif |
989 |
+ |
|
990 |
+ |
if ( iand(iMap, SHAPE_PAIR).ne.0 ) then |
991 |
+ |
call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
992 |
+ |
pot, A, f, t, do_pot) |
993 |
+ |
endif |
994 |
+ |
|
995 |
+ |
if ( iand(iMap, SHAPE_LJ).ne.0 ) then |
996 |
+ |
call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
997 |
+ |
pot, A, f, t, do_pot) |
998 |
+ |
endif |
999 |
|
|
1000 |
|
end subroutine do_pair |
1001 |
|
|
1002 |
|
subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, & |
1003 |
< |
do_pot, do_stress, u_l, A, f, t, pot) |
1003 |
> |
do_pot, do_stress, eFrame, A, f, t, pot) |
1004 |
|
|
1005 |
< |
real( kind = dp ) :: pot, sw |
1006 |
< |
real( kind = dp ), dimension(3,nLocal) :: u_l |
1007 |
< |
real (kind=dp), dimension(9,nLocal) :: A |
1008 |
< |
real (kind=dp), dimension(3,nLocal) :: f |
1009 |
< |
real (kind=dp), dimension(3,nLocal) :: t |
948 |
< |
|
949 |
< |
logical, intent(inout) :: do_pot, do_stress |
950 |
< |
integer, intent(in) :: i, j |
951 |
< |
real ( kind = dp ), intent(inout) :: rijsq, rcijsq |
952 |
< |
real ( kind = dp ) :: r, rc |
953 |
< |
real ( kind = dp ), intent(inout) :: d(3), dc(3) |
954 |
< |
|
955 |
< |
logical :: is_EAM_i, is_EAM_j |
956 |
< |
|
957 |
< |
integer :: me_i, me_j |
958 |
< |
|
1005 |
> |
real( kind = dp ) :: pot, sw |
1006 |
> |
real( kind = dp ), dimension(9,nLocal) :: eFrame |
1007 |
> |
real (kind=dp), dimension(9,nLocal) :: A |
1008 |
> |
real (kind=dp), dimension(3,nLocal) :: f |
1009 |
> |
real (kind=dp), dimension(3,nLocal) :: t |
1010 |
|
|
1011 |
< |
r = sqrt(rijsq) |
1012 |
< |
if (SIM_uses_molecular_cutoffs) then |
1013 |
< |
rc = sqrt(rcijsq) |
1014 |
< |
else |
1015 |
< |
rc = r |
965 |
< |
endif |
966 |
< |
|
1011 |
> |
logical, intent(inout) :: do_pot, do_stress |
1012 |
> |
integer, intent(in) :: i, j |
1013 |
> |
real ( kind = dp ), intent(inout) :: rijsq, rcijsq |
1014 |
> |
real ( kind = dp ) :: r, rc |
1015 |
> |
real ( kind = dp ), intent(inout) :: d(3), dc(3) |
1016 |
|
|
1017 |
+ |
integer :: me_i, me_j, iMap |
1018 |
+ |
|
1019 |
|
#ifdef IS_MPI |
1020 |
< |
me_i = atid_row(i) |
1021 |
< |
me_j = atid_col(j) |
1020 |
> |
me_i = atid_row(i) |
1021 |
> |
me_j = atid_col(j) |
1022 |
|
#else |
1023 |
< |
me_i = atid(i) |
1024 |
< |
me_j = atid(j) |
1023 |
> |
me_i = atid(i) |
1024 |
> |
me_j = atid(j) |
1025 |
|
#endif |
1026 |
< |
|
1027 |
< |
if (FF_uses_EAM .and. SIM_uses_EAM) then |
1028 |
< |
|
1029 |
< |
if (PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) & |
1030 |
< |
call calc_EAM_prepair_rho(i, j, d, r, rijsq ) |
1031 |
< |
|
1032 |
< |
endif |
1033 |
< |
|
1034 |
< |
end subroutine do_prepair |
1035 |
< |
|
1036 |
< |
|
1037 |
< |
subroutine do_preforce(nlocal,pot) |
1038 |
< |
integer :: nlocal |
1039 |
< |
real( kind = dp ) :: pot |
1040 |
< |
|
1041 |
< |
if (FF_uses_EAM .and. SIM_uses_EAM) then |
1042 |
< |
call calc_EAM_preforce_Frho(nlocal,pot) |
1043 |
< |
endif |
1044 |
< |
|
1045 |
< |
|
1046 |
< |
end subroutine do_preforce |
1047 |
< |
|
1048 |
< |
|
1049 |
< |
subroutine get_interatomic_vector(q_i, q_j, d, r_sq) |
1050 |
< |
|
1051 |
< |
real (kind = dp), dimension(3) :: q_i |
1052 |
< |
real (kind = dp), dimension(3) :: q_j |
1053 |
< |
real ( kind = dp ), intent(out) :: r_sq |
1054 |
< |
real( kind = dp ) :: d(3), scaled(3) |
1055 |
< |
integer i |
1056 |
< |
|
1057 |
< |
d(1:3) = q_j(1:3) - q_i(1:3) |
1058 |
< |
|
1059 |
< |
! Wrap back into periodic box if necessary |
1060 |
< |
if ( SIM_uses_PBC ) then |
1061 |
< |
|
1062 |
< |
if( .not.boxIsOrthorhombic ) then |
1063 |
< |
! calc the scaled coordinates. |
1064 |
< |
|
1065 |
< |
scaled = matmul(HmatInv, d) |
1066 |
< |
|
1067 |
< |
! wrap the scaled coordinates |
1068 |
< |
|
1069 |
< |
scaled = scaled - anint(scaled) |
1070 |
< |
|
1071 |
< |
|
1072 |
< |
! calc the wrapped real coordinates from the wrapped scaled |
1073 |
< |
! coordinates |
1074 |
< |
|
1075 |
< |
d = matmul(Hmat,scaled) |
1076 |
< |
|
1077 |
< |
else |
1078 |
< |
! calc the scaled coordinates. |
1079 |
< |
|
1080 |
< |
do i = 1, 3 |
1081 |
< |
scaled(i) = d(i) * HmatInv(i,i) |
1082 |
< |
|
1083 |
< |
! wrap the scaled coordinates |
1084 |
< |
|
1085 |
< |
scaled(i) = scaled(i) - anint(scaled(i)) |
1086 |
< |
|
1087 |
< |
! calc the wrapped real coordinates from the wrapped scaled |
1088 |
< |
! coordinates |
1089 |
< |
|
1090 |
< |
d(i) = scaled(i)*Hmat(i,i) |
1091 |
< |
enddo |
1092 |
< |
endif |
1093 |
< |
|
1094 |
< |
endif |
1095 |
< |
|
1096 |
< |
r_sq = dot_product(d,d) |
1097 |
< |
|
1098 |
< |
end subroutine get_interatomic_vector |
1099 |
< |
|
1100 |
< |
subroutine zero_work_arrays() |
1050 |
< |
|
1026 |
> |
|
1027 |
> |
iMap = InteractionMap(me_i, me_j)%InteractionHash |
1028 |
> |
|
1029 |
> |
if ( iand(iMap, EAM_PAIR).ne.0 ) then |
1030 |
> |
call calc_EAM_prepair_rho(i, j, d, r, rijsq ) |
1031 |
> |
endif |
1032 |
> |
|
1033 |
> |
end subroutine do_prepair |
1034 |
> |
|
1035 |
> |
|
1036 |
> |
subroutine do_preforce(nlocal,pot) |
1037 |
> |
integer :: nlocal |
1038 |
> |
real( kind = dp ) :: pot |
1039 |
> |
|
1040 |
> |
if (FF_uses_EAM .and. SIM_uses_EAM) then |
1041 |
> |
call calc_EAM_preforce_Frho(nlocal,pot) |
1042 |
> |
endif |
1043 |
> |
|
1044 |
> |
|
1045 |
> |
end subroutine do_preforce |
1046 |
> |
|
1047 |
> |
|
1048 |
> |
subroutine get_interatomic_vector(q_i, q_j, d, r_sq) |
1049 |
> |
|
1050 |
> |
real (kind = dp), dimension(3) :: q_i |
1051 |
> |
real (kind = dp), dimension(3) :: q_j |
1052 |
> |
real ( kind = dp ), intent(out) :: r_sq |
1053 |
> |
real( kind = dp ) :: d(3), scaled(3) |
1054 |
> |
integer i |
1055 |
> |
|
1056 |
> |
d(1:3) = q_j(1:3) - q_i(1:3) |
1057 |
> |
|
1058 |
> |
! Wrap back into periodic box if necessary |
1059 |
> |
if ( SIM_uses_PBC ) then |
1060 |
> |
|
1061 |
> |
if( .not.boxIsOrthorhombic ) then |
1062 |
> |
! calc the scaled coordinates. |
1063 |
> |
|
1064 |
> |
scaled = matmul(HmatInv, d) |
1065 |
> |
|
1066 |
> |
! wrap the scaled coordinates |
1067 |
> |
|
1068 |
> |
scaled = scaled - anint(scaled) |
1069 |
> |
|
1070 |
> |
|
1071 |
> |
! calc the wrapped real coordinates from the wrapped scaled |
1072 |
> |
! coordinates |
1073 |
> |
|
1074 |
> |
d = matmul(Hmat,scaled) |
1075 |
> |
|
1076 |
> |
else |
1077 |
> |
! calc the scaled coordinates. |
1078 |
> |
|
1079 |
> |
do i = 1, 3 |
1080 |
> |
scaled(i) = d(i) * HmatInv(i,i) |
1081 |
> |
|
1082 |
> |
! wrap the scaled coordinates |
1083 |
> |
|
1084 |
> |
scaled(i) = scaled(i) - anint(scaled(i)) |
1085 |
> |
|
1086 |
> |
! calc the wrapped real coordinates from the wrapped scaled |
1087 |
> |
! coordinates |
1088 |
> |
|
1089 |
> |
d(i) = scaled(i)*Hmat(i,i) |
1090 |
> |
enddo |
1091 |
> |
endif |
1092 |
> |
|
1093 |
> |
endif |
1094 |
> |
|
1095 |
> |
r_sq = dot_product(d,d) |
1096 |
> |
|
1097 |
> |
end subroutine get_interatomic_vector |
1098 |
> |
|
1099 |
> |
subroutine zero_work_arrays() |
1100 |
> |
|
1101 |
|
#ifdef IS_MPI |
1052 |
– |
|
1053 |
– |
q_Row = 0.0_dp |
1054 |
– |
q_Col = 0.0_dp |
1102 |
|
|
1103 |
< |
q_group_Row = 0.0_dp |
1104 |
< |
q_group_Col = 0.0_dp |
1105 |
< |
|
1106 |
< |
u_l_Row = 0.0_dp |
1107 |
< |
u_l_Col = 0.0_dp |
1108 |
< |
|
1109 |
< |
A_Row = 0.0_dp |
1110 |
< |
A_Col = 0.0_dp |
1111 |
< |
|
1112 |
< |
f_Row = 0.0_dp |
1113 |
< |
f_Col = 0.0_dp |
1114 |
< |
f_Temp = 0.0_dp |
1115 |
< |
|
1116 |
< |
t_Row = 0.0_dp |
1117 |
< |
t_Col = 0.0_dp |
1118 |
< |
t_Temp = 0.0_dp |
1119 |
< |
|
1120 |
< |
pot_Row = 0.0_dp |
1121 |
< |
pot_Col = 0.0_dp |
1122 |
< |
pot_Temp = 0.0_dp |
1123 |
< |
|
1124 |
< |
rf_Row = 0.0_dp |
1125 |
< |
rf_Col = 0.0_dp |
1126 |
< |
rf_Temp = 0.0_dp |
1127 |
< |
|
1103 |
> |
q_Row = 0.0_dp |
1104 |
> |
q_Col = 0.0_dp |
1105 |
> |
|
1106 |
> |
q_group_Row = 0.0_dp |
1107 |
> |
q_group_Col = 0.0_dp |
1108 |
> |
|
1109 |
> |
eFrame_Row = 0.0_dp |
1110 |
> |
eFrame_Col = 0.0_dp |
1111 |
> |
|
1112 |
> |
A_Row = 0.0_dp |
1113 |
> |
A_Col = 0.0_dp |
1114 |
> |
|
1115 |
> |
f_Row = 0.0_dp |
1116 |
> |
f_Col = 0.0_dp |
1117 |
> |
f_Temp = 0.0_dp |
1118 |
> |
|
1119 |
> |
t_Row = 0.0_dp |
1120 |
> |
t_Col = 0.0_dp |
1121 |
> |
t_Temp = 0.0_dp |
1122 |
> |
|
1123 |
> |
pot_Row = 0.0_dp |
1124 |
> |
pot_Col = 0.0_dp |
1125 |
> |
pot_Temp = 0.0_dp |
1126 |
> |
|
1127 |
> |
rf_Row = 0.0_dp |
1128 |
> |
rf_Col = 0.0_dp |
1129 |
> |
rf_Temp = 0.0_dp |
1130 |
> |
|
1131 |
|
#endif |
1132 |
< |
|
1133 |
< |
if (FF_uses_EAM .and. SIM_uses_EAM) then |
1134 |
< |
call clean_EAM() |
1135 |
< |
endif |
1136 |
< |
|
1137 |
< |
rf = 0.0_dp |
1138 |
< |
tau_Temp = 0.0_dp |
1139 |
< |
virial_Temp = 0.0_dp |
1140 |
< |
end subroutine zero_work_arrays |
1141 |
< |
|
1142 |
< |
function skipThisPair(atom1, atom2) result(skip_it) |
1143 |
< |
integer, intent(in) :: atom1 |
1144 |
< |
integer, intent(in), optional :: atom2 |
1145 |
< |
logical :: skip_it |
1146 |
< |
integer :: unique_id_1, unique_id_2 |
1147 |
< |
integer :: me_i,me_j |
1148 |
< |
integer :: i |
1149 |
< |
|
1150 |
< |
skip_it = .false. |
1151 |
< |
|
1152 |
< |
!! there are a number of reasons to skip a pair or a particle |
1153 |
< |
!! mostly we do this to exclude atoms who are involved in short |
1154 |
< |
!! range interactions (bonds, bends, torsions), but we also need |
1155 |
< |
!! to exclude some overcounted interactions that result from |
1156 |
< |
!! the parallel decomposition |
1157 |
< |
|
1132 |
> |
|
1133 |
> |
if (FF_uses_EAM .and. SIM_uses_EAM) then |
1134 |
> |
call clean_EAM() |
1135 |
> |
endif |
1136 |
> |
|
1137 |
> |
rf = 0.0_dp |
1138 |
> |
tau_Temp = 0.0_dp |
1139 |
> |
virial_Temp = 0.0_dp |
1140 |
> |
end subroutine zero_work_arrays |
1141 |
> |
|
1142 |
> |
function skipThisPair(atom1, atom2) result(skip_it) |
1143 |
> |
integer, intent(in) :: atom1 |
1144 |
> |
integer, intent(in), optional :: atom2 |
1145 |
> |
logical :: skip_it |
1146 |
> |
integer :: unique_id_1, unique_id_2 |
1147 |
> |
integer :: me_i,me_j |
1148 |
> |
integer :: i |
1149 |
> |
|
1150 |
> |
skip_it = .false. |
1151 |
> |
|
1152 |
> |
!! there are a number of reasons to skip a pair or a particle |
1153 |
> |
!! mostly we do this to exclude atoms who are involved in short |
1154 |
> |
!! range interactions (bonds, bends, torsions), but we also need |
1155 |
> |
!! to exclude some overcounted interactions that result from |
1156 |
> |
!! the parallel decomposition |
1157 |
> |
|
1158 |
|
#ifdef IS_MPI |
1159 |
< |
!! in MPI, we have to look up the unique IDs for each atom |
1160 |
< |
unique_id_1 = AtomRowToGlobal(atom1) |
1159 |
> |
!! in MPI, we have to look up the unique IDs for each atom |
1160 |
> |
unique_id_1 = AtomRowToGlobal(atom1) |
1161 |
|
#else |
1162 |
< |
!! in the normal loop, the atom numbers are unique |
1163 |
< |
unique_id_1 = atom1 |
1162 |
> |
!! in the normal loop, the atom numbers are unique |
1163 |
> |
unique_id_1 = atom1 |
1164 |
|
#endif |
1165 |
< |
|
1166 |
< |
!! We were called with only one atom, so just check the global exclude |
1167 |
< |
!! list for this atom |
1168 |
< |
if (.not. present(atom2)) then |
1169 |
< |
do i = 1, nExcludes_global |
1170 |
< |
if (excludesGlobal(i) == unique_id_1) then |
1171 |
< |
skip_it = .true. |
1172 |
< |
return |
1173 |
< |
end if |
1174 |
< |
end do |
1175 |
< |
return |
1176 |
< |
end if |
1177 |
< |
|
1165 |
> |
|
1166 |
> |
!! We were called with only one atom, so just check the global exclude |
1167 |
> |
!! list for this atom |
1168 |
> |
if (.not. present(atom2)) then |
1169 |
> |
do i = 1, nExcludes_global |
1170 |
> |
if (excludesGlobal(i) == unique_id_1) then |
1171 |
> |
skip_it = .true. |
1172 |
> |
return |
1173 |
> |
end if |
1174 |
> |
end do |
1175 |
> |
return |
1176 |
> |
end if |
1177 |
> |
|
1178 |
|
#ifdef IS_MPI |
1179 |
< |
unique_id_2 = AtomColToGlobal(atom2) |
1179 |
> |
unique_id_2 = AtomColToGlobal(atom2) |
1180 |
|
#else |
1181 |
< |
unique_id_2 = atom2 |
1181 |
> |
unique_id_2 = atom2 |
1182 |
|
#endif |
1183 |
< |
|
1183 |
> |
|
1184 |
|
#ifdef IS_MPI |
1185 |
< |
!! this situation should only arise in MPI simulations |
1186 |
< |
if (unique_id_1 == unique_id_2) then |
1187 |
< |
skip_it = .true. |
1188 |
< |
return |
1189 |
< |
end if |
1190 |
< |
|
1191 |
< |
!! this prevents us from doing the pair on multiple processors |
1192 |
< |
if (unique_id_1 < unique_id_2) then |
1193 |
< |
if (mod(unique_id_1 + unique_id_2,2) == 0) then |
1194 |
< |
skip_it = .true. |
1195 |
< |
return |
1196 |
< |
endif |
1197 |
< |
else |
1198 |
< |
if (mod(unique_id_1 + unique_id_2,2) == 1) then |
1199 |
< |
skip_it = .true. |
1200 |
< |
return |
1201 |
< |
endif |
1202 |
< |
endif |
1185 |
> |
!! this situation should only arise in MPI simulations |
1186 |
> |
if (unique_id_1 == unique_id_2) then |
1187 |
> |
skip_it = .true. |
1188 |
> |
return |
1189 |
> |
end if |
1190 |
> |
|
1191 |
> |
!! this prevents us from doing the pair on multiple processors |
1192 |
> |
if (unique_id_1 < unique_id_2) then |
1193 |
> |
if (mod(unique_id_1 + unique_id_2,2) == 0) then |
1194 |
> |
skip_it = .true. |
1195 |
> |
return |
1196 |
> |
endif |
1197 |
> |
else |
1198 |
> |
if (mod(unique_id_1 + unique_id_2,2) == 1) then |
1199 |
> |
skip_it = .true. |
1200 |
> |
return |
1201 |
> |
endif |
1202 |
> |
endif |
1203 |
|
#endif |
1204 |
< |
|
1205 |
< |
!! the rest of these situations can happen in all simulations: |
1206 |
< |
do i = 1, nExcludes_global |
1207 |
< |
if ((excludesGlobal(i) == unique_id_1) .or. & |
1208 |
< |
(excludesGlobal(i) == unique_id_2)) then |
1209 |
< |
skip_it = .true. |
1210 |
< |
return |
1211 |
< |
endif |
1212 |
< |
enddo |
1213 |
< |
|
1214 |
< |
do i = 1, nSkipsForAtom(atom1) |
1215 |
< |
if (skipsForAtom(atom1, i) .eq. unique_id_2) then |
1216 |
< |
skip_it = .true. |
1217 |
< |
return |
1218 |
< |
endif |
1219 |
< |
end do |
1220 |
< |
|
1221 |
< |
return |
1222 |
< |
end function skipThisPair |
1223 |
< |
|
1224 |
< |
function FF_UsesDirectionalAtoms() result(doesit) |
1225 |
< |
logical :: doesit |
1226 |
< |
doesit = FF_uses_DirectionalAtoms .or. FF_uses_Dipoles .or. & |
1227 |
< |
FF_uses_Sticky .or. FF_uses_GayBerne .or. FF_uses_Shapes |
1228 |
< |
end function FF_UsesDirectionalAtoms |
1229 |
< |
|
1230 |
< |
function FF_RequiresPrepairCalc() result(doesit) |
1231 |
< |
logical :: doesit |
1232 |
< |
doesit = FF_uses_EAM |
1233 |
< |
end function FF_RequiresPrepairCalc |
1234 |
< |
|
1235 |
< |
function FF_RequiresPostpairCalc() result(doesit) |
1236 |
< |
logical :: doesit |
1237 |
< |
doesit = FF_uses_RF |
1238 |
< |
end function FF_RequiresPostpairCalc |
1239 |
< |
|
1204 |
> |
|
1205 |
> |
!! the rest of these situations can happen in all simulations: |
1206 |
> |
do i = 1, nExcludes_global |
1207 |
> |
if ((excludesGlobal(i) == unique_id_1) .or. & |
1208 |
> |
(excludesGlobal(i) == unique_id_2)) then |
1209 |
> |
skip_it = .true. |
1210 |
> |
return |
1211 |
> |
endif |
1212 |
> |
enddo |
1213 |
> |
|
1214 |
> |
do i = 1, nSkipsForAtom(atom1) |
1215 |
> |
if (skipsForAtom(atom1, i) .eq. unique_id_2) then |
1216 |
> |
skip_it = .true. |
1217 |
> |
return |
1218 |
> |
endif |
1219 |
> |
end do |
1220 |
> |
|
1221 |
> |
return |
1222 |
> |
end function skipThisPair |
1223 |
> |
|
1224 |
> |
function FF_UsesDirectionalAtoms() result(doesit) |
1225 |
> |
logical :: doesit |
1226 |
> |
doesit = FF_uses_DirectionalAtoms .or. FF_uses_Dipoles .or. & |
1227 |
> |
FF_uses_Quadrupoles .or. FF_uses_Sticky .or. & |
1228 |
> |
FF_uses_StickyPower .or. FF_uses_GayBerne .or. FF_uses_Shapes |
1229 |
> |
end function FF_UsesDirectionalAtoms |
1230 |
> |
|
1231 |
> |
function FF_RequiresPrepairCalc() result(doesit) |
1232 |
> |
logical :: doesit |
1233 |
> |
doesit = FF_uses_EAM |
1234 |
> |
end function FF_RequiresPrepairCalc |
1235 |
> |
|
1236 |
> |
function FF_RequiresPostpairCalc() result(doesit) |
1237 |
> |
logical :: doesit |
1238 |
> |
doesit = FF_uses_RF |
1239 |
> |
end function FF_RequiresPostpairCalc |
1240 |
> |
|
1241 |
|
#ifdef PROFILE |
1242 |
< |
function getforcetime() result(totalforcetime) |
1243 |
< |
real(kind=dp) :: totalforcetime |
1244 |
< |
totalforcetime = forcetime |
1245 |
< |
end function getforcetime |
1242 |
> |
function getforcetime() result(totalforcetime) |
1243 |
> |
real(kind=dp) :: totalforcetime |
1244 |
> |
totalforcetime = forcetime |
1245 |
> |
end function getforcetime |
1246 |
|
#endif |
1196 |
– |
|
1197 |
– |
!! This cleans componets of force arrays belonging only to fortran |
1247 |
|
|
1248 |
< |
subroutine add_stress_tensor(dpair, fpair) |
1200 |
< |
|
1201 |
< |
real( kind = dp ), dimension(3), intent(in) :: dpair, fpair |
1202 |
< |
|
1203 |
< |
! because the d vector is the rj - ri vector, and |
1204 |
< |
! because fx, fy, fz are the force on atom i, we need a |
1205 |
< |
! negative sign here: |
1206 |
< |
|
1207 |
< |
tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1) |
1208 |
< |
tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2) |
1209 |
< |
tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3) |
1210 |
< |
tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1) |
1211 |
< |
tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2) |
1212 |
< |
tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3) |
1213 |
< |
tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1) |
1214 |
< |
tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2) |
1215 |
< |
tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3) |
1216 |
< |
|
1217 |
< |
virial_Temp = virial_Temp + & |
1218 |
< |
(tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |
1219 |
< |
|
1220 |
< |
end subroutine add_stress_tensor |
1221 |
< |
|
1222 |
< |
end module doForces |
1248 |
> |
!! This cleans componets of force arrays belonging only to fortran |
1249 |
|
|
1250 |
< |
!! Interfaces for C programs to module.... |
1250 |
> |
subroutine add_stress_tensor(dpair, fpair) |
1251 |
|
|
1252 |
< |
subroutine initFortranFF(use_RF_c, thisStat) |
1227 |
< |
use doForces, ONLY: init_FF |
1228 |
< |
logical, intent(in) :: use_RF_c |
1252 |
> |
real( kind = dp ), dimension(3), intent(in) :: dpair, fpair |
1253 |
|
|
1254 |
< |
integer, intent(out) :: thisStat |
1255 |
< |
call init_FF(use_RF_c, thisStat) |
1254 |
> |
! because the d vector is the rj - ri vector, and |
1255 |
> |
! because fx, fy, fz are the force on atom i, we need a |
1256 |
> |
! negative sign here: |
1257 |
|
|
1258 |
< |
end subroutine initFortranFF |
1258 |
> |
tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1) |
1259 |
> |
tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2) |
1260 |
> |
tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3) |
1261 |
> |
tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1) |
1262 |
> |
tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2) |
1263 |
> |
tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3) |
1264 |
> |
tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1) |
1265 |
> |
tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2) |
1266 |
> |
tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3) |
1267 |
|
|
1268 |
< |
subroutine doForceloop(q, q_group, A, u_l, f, t, tau, pot, & |
1269 |
< |
do_pot_c, do_stress_c, error) |
1237 |
< |
|
1238 |
< |
use definitions, ONLY: dp |
1239 |
< |
use simulation |
1240 |
< |
use doForces, ONLY: do_force_loop |
1241 |
< |
!! Position array provided by C, dimensioned by getNlocal |
1242 |
< |
real ( kind = dp ), dimension(3, nLocal) :: q |
1243 |
< |
!! molecular center-of-mass position array |
1244 |
< |
real ( kind = dp ), dimension(3, nGroups) :: q_group |
1245 |
< |
!! Rotation Matrix for each long range particle in simulation. |
1246 |
< |
real( kind = dp), dimension(9, nLocal) :: A |
1247 |
< |
!! Unit vectors for dipoles (lab frame) |
1248 |
< |
real( kind = dp ), dimension(3,nLocal) :: u_l |
1249 |
< |
!! Force array provided by C, dimensioned by getNlocal |
1250 |
< |
real ( kind = dp ), dimension(3,nLocal) :: f |
1251 |
< |
!! Torsion array provided by C, dimensioned by getNlocal |
1252 |
< |
real( kind = dp ), dimension(3,nLocal) :: t |
1268 |
> |
virial_Temp = virial_Temp + & |
1269 |
> |
(tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |
1270 |
|
|
1271 |
< |
!! Stress Tensor |
1272 |
< |
real( kind = dp), dimension(9) :: tau |
1273 |
< |
real ( kind = dp ) :: pot |
1257 |
< |
logical ( kind = 2) :: do_pot_c, do_stress_c |
1258 |
< |
integer :: error |
1259 |
< |
|
1260 |
< |
call do_force_loop(q, q_group, A, u_l, f, t, tau, pot, & |
1261 |
< |
do_pot_c, do_stress_c, error) |
1262 |
< |
|
1263 |
< |
end subroutine doForceloop |
1271 |
> |
end subroutine add_stress_tensor |
1272 |
> |
|
1273 |
> |
end module doForces |