1 |
!! Calculates Long Range forces. |
2 |
!! @author Charles F. Vardeman II |
3 |
!! @author Matthew Meineke |
4 |
!! @version $Id: do_Forces.F90,v 1.4 2003-03-06 22:08:29 gezelter Exp $, $Date: 2003-03-06 22:08:29 $, $Name: not supported by cvs2svn $, $Revision: 1.4 $ |
5 |
|
6 |
|
7 |
|
8 |
module do_Forces |
9 |
use simulation |
10 |
use definitions |
11 |
use generic_atypes |
12 |
use neighborLists |
13 |
|
14 |
use lj_FF |
15 |
use sticky_FF |
16 |
use dp_FF |
17 |
use gb_FF |
18 |
|
19 |
#ifdef IS_MPI |
20 |
use mpiSimulation |
21 |
#endif |
22 |
implicit none |
23 |
PRIVATE |
24 |
|
25 |
!! Number of lj_atypes in lj_atype_list |
26 |
integer, save :: n_atypes = 0 |
27 |
|
28 |
!! Global list of lj atypes in simulation |
29 |
type (atype), pointer :: ListHead => null() |
30 |
type (atype), pointer :: ListTail => null() |
31 |
|
32 |
|
33 |
|
34 |
|
35 |
logical, save :: firstTime = .True. |
36 |
|
37 |
!! Atype identity pointer lists |
38 |
#ifdef IS_MPI |
39 |
!! Row lj_atype pointer list |
40 |
type (identPtrList), dimension(:), pointer :: identPtrListRow => null() |
41 |
!! Column lj_atype pointer list |
42 |
type (identPtrList), dimension(:), pointer :: identPtrListColumn => null() |
43 |
#else |
44 |
type(identPtrList ), dimension(:), pointer :: identPtrList => null() |
45 |
#endif |
46 |
|
47 |
|
48 |
!! Logical has lj force field module been initialized? |
49 |
logical, save :: isFFinit = .false. |
50 |
|
51 |
!! Use periodic boundry conditions |
52 |
logical :: wrap = .false. |
53 |
|
54 |
!! Potential energy global module variables |
55 |
#ifdef IS_MPI |
56 |
real(kind = dp), dimension(3,getNrow(plan_row)) :: qRow = 0.0_dp |
57 |
real(kind = dp), dimension(3,getNcol(plan_col)) :: qCol = 0.0_dp |
58 |
|
59 |
real(kind = dp), dimension(3,getNrow(plan_row)) :: muRow = 0.0_dp |
60 |
real(kind = dp), dimension(3,getNcol(plan_col)) :: muCol = 0.0_dp |
61 |
|
62 |
real(kind = dp), dimension(3,getNrow(plan_row)) :: u_lRow = 0.0_dp |
63 |
real(kind = dp), dimension(3,getNcol(plan_col)) :: u_lCol = 0.0_dp |
64 |
|
65 |
real(kind = dp), dimension(9,getNrow(plan_row)) :: ARow = 0.0_dp |
66 |
real(kind = dp), dimension(9,getNcol(plan_col)) :: ACol = 0.0_dp |
67 |
|
68 |
real(kind = dp), dimension(3,getNrow(plan_row)) :: fRow = 0.0_dp |
69 |
real(kind = dp), dimension(3,getNcol(plan_col)) :: fCol = 0.0_dp |
70 |
real(kind = dp), dimension(3,getNlocal()) :: fTemp1 = 0.0_dp |
71 |
real(kind = dp), dimension(3,getNlocal()) :: tTemp1 = 0.0_dp |
72 |
real(kind = dp), dimension(3,getNlocal()) :: fTemp2 = 0.0_dp |
73 |
real(kind = dp), dimension(3,getNlocal()) :: tTemp2 = 0.0_dp |
74 |
real(kind = dp), dimension(3,getNlocal()) :: fTemp = 0.0_dp |
75 |
real(kind = dp), dimension(3,getNlocal()) :: tTemp = 0.0_dp |
76 |
|
77 |
real(kind = dp), dimension(3,getNrow(plan_row)) :: tRow = 0.0_dp |
78 |
real(kind = dp), dimension(3,getNcol(plan_col)) :: tCol = 0.0_dp |
79 |
|
80 |
real(kind = dp), dimension(3,getNrow(plan_row)) :: rflRow = 0.0_dp |
81 |
real(kind = dp), dimension(3,getNcol(plan_col)) :: rflCol = 0.0_dp |
82 |
real(kind = dp), dimension(3,getNlocal()) :: rflTemp = 0.0_dp |
83 |
|
84 |
real(kind = dp), dimension(getNrow(plan_row)) :: eRow = 0.0_dp |
85 |
real(kind = dp), dimension(getNcol(plan_col)) :: eCol = 0.0_dp |
86 |
|
87 |
real(kind = dp), dimension(getNlocal()) :: eTemp = 0.0_dp |
88 |
#endif |
89 |
real(kind = dp) :: pe = 0.0_dp |
90 |
real(kind = dp), dimension(3,natoms) :: fTemp = 0.0_dp |
91 |
real(kind = dp), dimension(3,natoms) :: tTemp = 0.0_dp |
92 |
real(kind = dp), dimension(3,natoms) :: rflTemp = 0.0_dp |
93 |
real(kind = dp), dimension(9) :: tauTemp = 0.0_dp |
94 |
|
95 |
logical :: do_preForce = .false. |
96 |
logical :: do_postForce = .false. |
97 |
|
98 |
|
99 |
|
100 |
!! Public methods and data |
101 |
public :: new_atype |
102 |
public :: do_forceLoop |
103 |
public :: init_FF |
104 |
|
105 |
|
106 |
|
107 |
|
108 |
contains |
109 |
|
110 |
!! Adds a new lj_atype to the list. |
111 |
subroutine new_atype(ident,mass,epsilon,sigma, & |
112 |
is_LJ,is_Sticky,is_DP,is_GB,w0,v0,dipoleMoment,status) |
113 |
real( kind = dp ), intent(in) :: mass |
114 |
real( kind = dp ), intent(in) :: epsilon |
115 |
real( kind = dp ), intent(in) :: sigma |
116 |
real( kind = dp ), intent(in) :: w0 |
117 |
real( kind = dp ), intent(in) :: v0 |
118 |
real( kind = dp ), intent(in) :: dipoleMoment |
119 |
|
120 |
integer, intent(in) :: ident |
121 |
integer, intent(out) :: status |
122 |
integer, intent(in) :: is_Sticky |
123 |
integer, intent(in) :: is_DP |
124 |
integer, intent(in) :: is_GB |
125 |
integer, intent(in) :: is_LJ |
126 |
|
127 |
|
128 |
type (atype), pointer :: the_new_atype |
129 |
integer :: alloc_error |
130 |
integer :: atype_counter = 0 |
131 |
integer :: alloc_size |
132 |
integer :: err_stat |
133 |
status = 0 |
134 |
|
135 |
|
136 |
|
137 |
! allocate a new atype |
138 |
allocate(the_new_atype,stat=alloc_error) |
139 |
if (alloc_error /= 0 ) then |
140 |
status = -1 |
141 |
return |
142 |
end if |
143 |
|
144 |
! assign our new atype information |
145 |
the_new_atype%mass = mass |
146 |
the_new_atype%epsilon = epsilon |
147 |
the_new_atype%sigma = sigma |
148 |
the_new_atype%sigma2 = sigma * sigma |
149 |
the_new_atype%sigma6 = the_new_atype%sigma2 * the_new_atype%sigma2 & |
150 |
* the_new_atype%sigma2 |
151 |
the_new_atype%w0 = w0 |
152 |
the_new_atype%v0 = v0 |
153 |
the_new_atype%dipoleMoment = dipoleMoment |
154 |
|
155 |
|
156 |
! assume that this atype will be successfully added |
157 |
the_new_atype%atype_ident = ident |
158 |
the_new_atype%atype_number = n_lj_atypes + 1 |
159 |
|
160 |
if ( is_Sticky /= 0 ) the_new_atype%is_Sticky = .true. |
161 |
if ( is_GB /= 0 ) the_new_atype%is_GB = .true. |
162 |
if ( is_LJ /= 0 ) the_new_atype%is_LJ = .true. |
163 |
if ( is_DP /= 0 ) the_new_atype%is_DP = .true. |
164 |
|
165 |
call add_atype(the_new_atype,ListHead,ListTail,err_stat) |
166 |
if (err_stat /= 0 ) then |
167 |
status = -1 |
168 |
return |
169 |
endif |
170 |
|
171 |
n_atypes = n_atypes + 1 |
172 |
|
173 |
|
174 |
end subroutine new_atype |
175 |
|
176 |
|
177 |
subroutine init_FF(nComponents,ident, status) |
178 |
!! Number of components in ident array |
179 |
integer, intent(inout) :: nComponents |
180 |
!! Array of identities nComponents long corresponding to |
181 |
!! ljatype ident. |
182 |
integer, dimension(nComponents),intent(inout) :: ident |
183 |
!! Result status, success = 0, error = -1 |
184 |
integer, intent(out) :: Status |
185 |
|
186 |
integer :: alloc_stat |
187 |
|
188 |
integer :: thisStat |
189 |
integer :: i |
190 |
|
191 |
integer :: myNode |
192 |
#ifdef IS_MPI |
193 |
integer, allocatable, dimension(:) :: identRow |
194 |
integer, allocatable, dimension(:) :: identCol |
195 |
integer :: nrow |
196 |
integer :: ncol |
197 |
#endif |
198 |
status = 0 |
199 |
|
200 |
|
201 |
|
202 |
|
203 |
!! if were're not in MPI, we just update ljatypePtrList |
204 |
#ifndef IS_MPI |
205 |
call create_IdentPtrlst(ident,ListHead,identPtrList,thisStat) |
206 |
if ( thisStat /= 0 ) then |
207 |
status = -1 |
208 |
return |
209 |
endif |
210 |
|
211 |
|
212 |
! if were're in MPI, we also have to worry about row and col lists |
213 |
#else |
214 |
|
215 |
! We can only set up forces if mpiSimulation has been setup. |
216 |
if (.not. isMPISimSet()) then |
217 |
write(default_error,*) "MPI is not set" |
218 |
status = -1 |
219 |
return |
220 |
endif |
221 |
nrow = getNrow(plan_row) |
222 |
ncol = getNcol(plan_col) |
223 |
mynode = getMyNode() |
224 |
!! Allocate temperary arrays to hold gather information |
225 |
allocate(identRow(nrow),stat=alloc_stat) |
226 |
if (alloc_stat /= 0 ) then |
227 |
status = -1 |
228 |
return |
229 |
endif |
230 |
|
231 |
allocate(identCol(ncol),stat=alloc_stat) |
232 |
if (alloc_stat /= 0 ) then |
233 |
status = -1 |
234 |
return |
235 |
endif |
236 |
|
237 |
!! Gather idents into row and column idents |
238 |
|
239 |
call gather(ident,identRow,plan_row) |
240 |
call gather(ident,identCol,plan_col) |
241 |
|
242 |
|
243 |
!! Create row and col pointer lists |
244 |
|
245 |
call create_IdentPtrlst(identRow,ListHead,identPtrListRow,thisStat) |
246 |
if (thisStat /= 0 ) then |
247 |
status = -1 |
248 |
return |
249 |
endif |
250 |
|
251 |
call create_IdentPtrlst(identCol,ListHead,identPtrListColumn,thisStat) |
252 |
if (thisStat /= 0 ) then |
253 |
status = -1 |
254 |
return |
255 |
endif |
256 |
|
257 |
!! free temporary ident arrays |
258 |
if (allocated(identCol)) then |
259 |
deallocate(identCol) |
260 |
end if |
261 |
if (allocated(identCol)) then |
262 |
deallocate(identRow) |
263 |
endif |
264 |
|
265 |
#endif |
266 |
|
267 |
call initForce_Modules(thisStat) |
268 |
if (thisStat /= 0) then |
269 |
status = -1 |
270 |
return |
271 |
endif |
272 |
|
273 |
!! Create neighbor lists |
274 |
call expandList(thisStat) |
275 |
if (thisStat /= 0) then |
276 |
status = -1 |
277 |
return |
278 |
endif |
279 |
|
280 |
isFFinit = .true. |
281 |
|
282 |
|
283 |
end subroutine init_FF |
284 |
|
285 |
|
286 |
|
287 |
|
288 |
subroutine initForce_Modules(thisStat) |
289 |
integer, intent(out) :: thisStat |
290 |
integer :: my_status |
291 |
|
292 |
thisStat = 0 |
293 |
call init_lj_FF(ListHead,my_status) |
294 |
if (my_status /= 0) then |
295 |
thisStat = -1 |
296 |
return |
297 |
end if |
298 |
|
299 |
end subroutine initForce_Modules |
300 |
|
301 |
|
302 |
|
303 |
|
304 |
!! FORCE routine Calculates Lennard Jones forces. |
305 |
!-------------------------------------------------------------> |
306 |
subroutine do_force_loop(q,A,mu,u_l,f,t,tau,potE,do_pot,FFerror) |
307 |
!! Position array provided by C, dimensioned by getNlocal |
308 |
real ( kind = dp ), dimension(3,getNlocal()) :: q |
309 |
!! Rotation Matrix for each long range particle in simulation. |
310 |
real( kind = dp), dimension(9,getNlocal()) :: A |
311 |
|
312 |
!! Magnitude dipole moment |
313 |
real( kind = dp ), dimension(3,getNlocal()) :: mu |
314 |
!! Unit vectors for dipoles (lab frame) |
315 |
real( kind = dp ), dimension(3,getNlocal()) :: u_l |
316 |
!! Force array provided by C, dimensioned by getNlocal |
317 |
real ( kind = dp ), dimension(3,getNlocal()) :: f |
318 |
!! Torsion array provided by C, dimensioned by getNlocal |
319 |
real( kind = dp ), dimension(3,getNlocal()) :: t |
320 |
|
321 |
!! Stress Tensor |
322 |
real( kind = dp), dimension(9) :: tau |
323 |
|
324 |
real ( kind = dp ) :: potE |
325 |
logical ( kind = 2) :: do_pot |
326 |
integer :: FFerror |
327 |
|
328 |
|
329 |
type(atype), pointer :: Atype_i |
330 |
type(atype), pointer :: Atype_j |
331 |
|
332 |
|
333 |
|
334 |
|
335 |
|
336 |
|
337 |
#ifdef IS_MPI |
338 |
real( kind = DP ) :: pot_local |
339 |
|
340 |
!! Local arrays needed for MPI |
341 |
|
342 |
#endif |
343 |
|
344 |
|
345 |
|
346 |
real( kind = DP ) :: pe |
347 |
logical :: update_nlist |
348 |
|
349 |
|
350 |
integer :: i, j, jbeg, jend, jnab, idim, jdim, idim2, jdim2, dim, dim2 |
351 |
integer :: nlist |
352 |
integer :: j_start |
353 |
|
354 |
real( kind = DP ) :: r_ij, pot, ftmp, dudr, d2, drdx1, kt1, kt2, kt3, ktmp |
355 |
|
356 |
real( kind = DP ) :: rx_ij, ry_ij, rz_ij, rijsq |
357 |
real( kind = DP ) :: rlistsq, rcutsq,rlist,rcut |
358 |
|
359 |
real( kind = DP ) :: dielectric = 0.0_dp |
360 |
|
361 |
! a rig that need to be fixed. |
362 |
#ifdef IS_MPI |
363 |
real( kind = dp ) :: pe_local |
364 |
integer :: nlocal |
365 |
#endif |
366 |
integer :: nrow |
367 |
integer :: ncol |
368 |
integer :: natoms |
369 |
integer :: neighborListSize |
370 |
integer :: listerror |
371 |
!! should we calculate the stress tensor |
372 |
logical :: do_stress = .false. |
373 |
|
374 |
|
375 |
FFerror = 0 |
376 |
|
377 |
! Make sure we are properly initialized. |
378 |
if (.not. isFFInit) then |
379 |
write(default_error,*) "ERROR: lj_FF has not been properly initialized" |
380 |
FFerror = -1 |
381 |
return |
382 |
endif |
383 |
#ifdef IS_MPI |
384 |
if (.not. isMPISimSet()) then |
385 |
write(default_error,*) "ERROR: mpiSimulation has not been properly initialized" |
386 |
FFerror = -1 |
387 |
return |
388 |
endif |
389 |
#endif |
390 |
|
391 |
!! initialize local variables |
392 |
natoms = getNlocal() |
393 |
call getRcut(rcut,rcut2=rcutsq) |
394 |
call getRlist(rlist,rlistsq) |
395 |
|
396 |
!! Find ensemble |
397 |
if (isEnsemble("NPT")) do_stress = .true. |
398 |
!! set to wrap |
399 |
if (isPBC()) wrap = .true. |
400 |
|
401 |
|
402 |
|
403 |
|
404 |
!! See if we need to update neighbor lists |
405 |
call check(q,update_nlist) |
406 |
|
407 |
!--------------WARNING........................... |
408 |
! Zero variables, NOTE:::: Forces are zeroed in C |
409 |
! Zeroing them here could delete previously computed |
410 |
! Forces. |
411 |
!------------------------------------------------ |
412 |
call zero_module_variables() |
413 |
|
414 |
|
415 |
! communicate MPI positions |
416 |
#ifdef IS_MPI |
417 |
call gather(q,qRow,plan_row3d) |
418 |
call gather(q,qCol,plan_col3d) |
419 |
|
420 |
call gather(mu,muRow,plan_row3d) |
421 |
call gather(mu,muCol,plan_col3d) |
422 |
|
423 |
call gather(u_l,u_lRow,plan_row3d) |
424 |
call gather(u_l,u_lCol,plan_col3d) |
425 |
|
426 |
call gather(A,ARow,plan_row_rotation) |
427 |
call gather(A,ACol,plan_col_rotation) |
428 |
#endif |
429 |
|
430 |
|
431 |
#ifdef IS_MPI |
432 |
|
433 |
if (update_nlist) then |
434 |
|
435 |
! save current configuration, contruct neighbor list, |
436 |
! and calculate forces |
437 |
call save_neighborList(q) |
438 |
|
439 |
neighborListSize = getNeighborListSize() |
440 |
nlist = 0 |
441 |
|
442 |
nrow = getNrow(plan_row) |
443 |
ncol = getNcol(plan_col) |
444 |
nlocal = getNlocal() |
445 |
|
446 |
do i = 1, nrow |
447 |
point(i) = nlist + 1 |
448 |
Atype_i => identPtrListRow(i)%this |
449 |
|
450 |
inner: do j = 1, ncol |
451 |
Atype_j => identPtrListColumn(j)%this |
452 |
|
453 |
call get_interatomic_vector(i,j,qRow(:,i),qCol(:,j),& |
454 |
rxij,ryij,rzij,rijsq,r) |
455 |
|
456 |
! skip the loop if the atoms are identical |
457 |
if (mpi_cycle_jLoop(i,j)) cycle inner: |
458 |
|
459 |
if (rijsq < rlistsq) then |
460 |
|
461 |
nlist = nlist + 1 |
462 |
|
463 |
if (nlist > neighborListSize) then |
464 |
call expandList(listerror) |
465 |
if (listerror /= 0) then |
466 |
FFerror = -1 |
467 |
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
468 |
return |
469 |
end if |
470 |
endif |
471 |
|
472 |
list(nlist) = j |
473 |
|
474 |
|
475 |
if (rijsq < rcutsq) then |
476 |
call do_pair(Atype_i,Atype_j,i,j,r,rxij,ryij,rzij) |
477 |
endif |
478 |
endif |
479 |
enddo inner |
480 |
enddo |
481 |
|
482 |
point(nrow + 1) = nlist + 1 |
483 |
|
484 |
else !! (update) |
485 |
|
486 |
! use the list to find the neighbors |
487 |
do i = 1, nrow |
488 |
JBEG = POINT(i) |
489 |
JEND = POINT(i+1) - 1 |
490 |
! check thiat molecule i has neighbors |
491 |
if (jbeg .le. jend) then |
492 |
|
493 |
Atype_i => identPtrListRow(i)%this |
494 |
do jnab = jbeg, jend |
495 |
j = list(jnab) |
496 |
Atype_j = identPtrListColumn(j)%this |
497 |
call get_interatomic_vector(i,j,qRow(:,i),qCol(:,j),& |
498 |
rxij,ryij,rzij,rijsq,r) |
499 |
|
500 |
call do_pair(Atype_i,Atype_j,i,j,r,rxij,ryij,rzij) |
501 |
enddo |
502 |
endif |
503 |
enddo |
504 |
endif |
505 |
|
506 |
#else |
507 |
|
508 |
if (update_nlist) then |
509 |
|
510 |
! save current configuration, contruct neighbor list, |
511 |
! and calculate forces |
512 |
call save_neighborList(q) |
513 |
|
514 |
neighborListSize = getNeighborListSize() |
515 |
nlist = 0 |
516 |
|
517 |
|
518 |
do i = 1, natoms-1 |
519 |
point(i) = nlist + 1 |
520 |
Atype_i => identPtrList(i)%this |
521 |
|
522 |
inner: do j = i+1, natoms |
523 |
Atype_j => identPtrList(j)%this |
524 |
call get_interatomic_vector(i,j,q(:,i),q(:,j),& |
525 |
rxij,ryij,rzij,rijsq,r) |
526 |
|
527 |
if (rijsq < rlistsq) then |
528 |
|
529 |
nlist = nlist + 1 |
530 |
|
531 |
if (nlist > neighborListSize) then |
532 |
call expandList(listerror) |
533 |
if (listerror /= 0) then |
534 |
FFerror = -1 |
535 |
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
536 |
return |
537 |
end if |
538 |
endif |
539 |
|
540 |
list(nlist) = j |
541 |
|
542 |
|
543 |
if (rijsq < rcutsq) then |
544 |
call do_pair(Atype_i,Atype_j,i,j,r,rxij,ryij,rzij) |
545 |
endif |
546 |
endif |
547 |
enddo inner |
548 |
enddo |
549 |
|
550 |
point(natoms) = nlist + 1 |
551 |
|
552 |
else !! (update) |
553 |
|
554 |
! use the list to find the neighbors |
555 |
do i = 1, nrow |
556 |
JBEG = POINT(i) |
557 |
JEND = POINT(i+1) - 1 |
558 |
! check thiat molecule i has neighbors |
559 |
if (jbeg .le. jend) then |
560 |
|
561 |
Atype_i => identPtrList(i)%this |
562 |
do jnab = jbeg, jend |
563 |
j = list(jnab) |
564 |
Atype_j = identPtrList(j)%this |
565 |
call get_interatomic_vector(i,j,q(:,i),q(:,j),& |
566 |
rxij,ryij,rzij,rijsq,r) |
567 |
call do_pair(Atype_i,Atype_j,i,j,r,rxij,ryij,rzij) |
568 |
enddo |
569 |
endif |
570 |
enddo |
571 |
endif |
572 |
|
573 |
#endif |
574 |
|
575 |
|
576 |
#ifdef IS_MPI |
577 |
!! distribute all reaction field stuff (or anything for post-pair): |
578 |
call scatter(rflRow,rflTemp1,plan_row3d) |
579 |
call scatter(rflCol,rflTemp2,plan_col3d) |
580 |
do i = 1,nlocal |
581 |
rflTemp(1:3,i) = rflTemp1(1:3,i) + rflTemp2(1:3,i) |
582 |
end do |
583 |
#endif |
584 |
|
585 |
! This is the post-pair loop: |
586 |
#ifdef IS_MPI |
587 |
|
588 |
if (system_has_postpair_atoms) then |
589 |
do i = 1, nlocal |
590 |
Atype_i => identPtrListRow(i)%this |
591 |
call do_postpair(i, Atype_i) |
592 |
enddo |
593 |
endif |
594 |
|
595 |
#else |
596 |
|
597 |
if (system_has_postpair_atoms) then |
598 |
do i = 1, natoms |
599 |
Atype_i => identPtr(i)%this |
600 |
call do_postpair(i, Atype_i) |
601 |
enddo |
602 |
endif |
603 |
|
604 |
#endif |
605 |
|
606 |
|
607 |
|
608 |
|
609 |
#ifdef IS_MPI |
610 |
!!distribute forces |
611 |
|
612 |
call scatter(fRow,fTemp1,plan_row3d) |
613 |
call scatter(fCol,fTemp2,plan_col3d) |
614 |
|
615 |
|
616 |
do i = 1,nlocal |
617 |
fTemp(1:3,i) = fTemp1(1:3,i) + fTemp2(1:3,i) |
618 |
end do |
619 |
|
620 |
if (do_torque) then |
621 |
call scatter(tRow,tTemp1,plan_row3d) |
622 |
call scatter(tCol,tTemp2,plan_col3d) |
623 |
|
624 |
do i = 1,nlocal |
625 |
tTemp(1:3,i) = tTemp1(1:3,i) + tTemp2(1:3,i) |
626 |
end do |
627 |
endif |
628 |
|
629 |
if (do_pot) then |
630 |
! scatter/gather pot_row into the members of my column |
631 |
call scatter(eRow,eTemp,plan_row) |
632 |
|
633 |
! scatter/gather pot_local into all other procs |
634 |
! add resultant to get total pot |
635 |
do i = 1, nlocal |
636 |
pe_local = pe_local + eTemp(i) |
637 |
enddo |
638 |
|
639 |
eTemp = 0.0E0_DP |
640 |
call scatter(eCol,eTemp,plan_col) |
641 |
do i = 1, nlocal |
642 |
pe_local = pe_local + eTemp(i) |
643 |
enddo |
644 |
|
645 |
pe = pe_local |
646 |
endif |
647 |
#else |
648 |
! Copy local array into return array for c |
649 |
f = f+fTemp |
650 |
t = t+tTemp |
651 |
#endif |
652 |
|
653 |
potE = pe |
654 |
|
655 |
|
656 |
if (do_stress) then |
657 |
#ifdef IS_MPI |
658 |
mpi_allreduce = (tau,tauTemp,9,mpi_double_precision,mpi_sum, & |
659 |
mpi_comm_world,mpi_err) |
660 |
#else |
661 |
tau = tauTemp |
662 |
#endif |
663 |
endif |
664 |
|
665 |
end subroutine do_force_loop |
666 |
|
667 |
|
668 |
|
669 |
|
670 |
|
671 |
|
672 |
|
673 |
|
674 |
|
675 |
|
676 |
!! Calculate any pre-force loop components and update nlist if necessary. |
677 |
subroutine do_preForce(updateNlist) |
678 |
logical, intent(inout) :: updateNlist |
679 |
|
680 |
|
681 |
|
682 |
end subroutine do_preForce |
683 |
|
684 |
|
685 |
|
686 |
|
687 |
|
688 |
|
689 |
|
690 |
|
691 |
|
692 |
|
693 |
|
694 |
|
695 |
|
696 |
!! Calculate any post force loop components, i.e. reaction field, etc. |
697 |
subroutine do_postForce() |
698 |
|
699 |
|
700 |
|
701 |
end subroutine do_postForce |
702 |
|
703 |
|
704 |
|
705 |
|
706 |
|
707 |
|
708 |
|
709 |
|
710 |
|
711 |
|
712 |
|
713 |
|
714 |
|
715 |
|
716 |
|
717 |
|
718 |
|
719 |
subroutine do_pair(atype_i,atype_j,i,j,r_ij,rx_ij,ry_ij,rz_ij) |
720 |
type (atype ), pointer, intent(inout) :: atype_i |
721 |
type (atype ), pointer, intent(inout) :: atype_j |
722 |
integer :: i |
723 |
integer :: j |
724 |
real ( kind = dp ), intent(inout) :: rx_ij |
725 |
real ( kind = dp ), intent(inout) :: ry_ij |
726 |
real ( kind = dp ), intent(inout) :: rz_ij |
727 |
|
728 |
|
729 |
real( kind = dp ) :: fx = 0.0_dp |
730 |
real( kind = dp ) :: fy = 0.0_dp |
731 |
real( kind = dp ) :: fz = 0.0_dp |
732 |
|
733 |
real( kind = dp ) :: drdx = 0.0_dp |
734 |
real( kind = dp ) :: drdy = 0.0_dp |
735 |
real( kind = dp ) :: drdz = 0.0_dp |
736 |
|
737 |
|
738 |
if (Atype_i%is_LJ .and. Atype_j%is_LJ) then |
739 |
call getLJForce(r,pot,dudr,ljAtype_i,ljAtype_j,fx,fy,fz) |
740 |
endif |
741 |
|
742 |
if (Atype_i%is_dp .and. Atype_j%is_dp) then |
743 |
|
744 |
#ifdef IS_MPI |
745 |
call dipole_dipole(i, j, atype_i, atype_j, rx_ij, ry_ij, rz_ij, r_ij, & |
746 |
ulRow(:,i), ulCol(:,j), rt, rrf, pot) |
747 |
#else |
748 |
call dipole_dipole(i, j, atype_i, atype_j, rx_ij, ry_ij, rz_ij, r_ij, & |
749 |
ul(:,i), ul(:,j), rt, rrf, pot) |
750 |
#endif |
751 |
|
752 |
if (do_reaction_field) then |
753 |
#ifdef IS_MPI |
754 |
call accumulate_rf(i, j, r_ij, rflRow(:,i), rflCol(:j), & |
755 |
ulRow(:i), ulCol(:,j), rt, rrf) |
756 |
#else |
757 |
call accumulate_rf(i, j, r_ij, rfl(:,i), rfl(:j), & |
758 |
ul(:,i), ul(:,j), rt, rrf) |
759 |
#endif |
760 |
endif |
761 |
|
762 |
|
763 |
endif |
764 |
|
765 |
if (Atype_i%is_sticky .and. Atype_j%is_sticky) then |
766 |
call getstickyforce(r,pot,dudr,ljAtype_i,ljAtype_j) |
767 |
endif |
768 |
|
769 |
|
770 |
#ifdef IS_MPI |
771 |
eRow(i) = eRow(i) + pot*0.5 |
772 |
eCol(i) = eCol(i) + pot*0.5 |
773 |
#else |
774 |
pe = pe + pot |
775 |
#endif |
776 |
|
777 |
drdx = -rxij / r |
778 |
drdy = -ryij / r |
779 |
drdz = -rzij / r |
780 |
|
781 |
fx = dudr * drdx |
782 |
fy = dudr * drdy |
783 |
fz = dudr * drdz |
784 |
|
785 |
|
786 |
|
787 |
|
788 |
|
789 |
|
790 |
|
791 |
#ifdef IS_MPI |
792 |
fCol(1,j) = fCol(1,j) - fx |
793 |
fCol(2,j) = fCol(2,j) - fy |
794 |
fCol(3,j) = fCol(3,j) - fz |
795 |
|
796 |
fRow(1,j) = fRow(1,j) + fx |
797 |
fRow(2,j) = fRow(2,j) + fy |
798 |
fRow(3,j) = fRow(3,j) + fz |
799 |
#else |
800 |
fTemp(1,j) = fTemp(1,j) - fx |
801 |
fTemp(2,j) = fTemp(2,j) - fy |
802 |
fTemp(3,j) = fTemp(3,j) - fz |
803 |
fTemp(1,i) = fTemp(1,i) + fx |
804 |
fTemp(2,i) = fTemp(2,i) + fy |
805 |
fTemp(3,i) = fTemp(3,i) + fz |
806 |
#endif |
807 |
|
808 |
if (do_stress) then |
809 |
tauTemp(1) = tauTemp(1) + fx * rxij |
810 |
tauTemp(2) = tauTemp(2) + fx * ryij |
811 |
tauTemp(3) = tauTemp(3) + fx * rzij |
812 |
tauTemp(4) = tauTemp(4) + fy * rxij |
813 |
tauTemp(5) = tauTemp(5) + fy * ryij |
814 |
tauTemp(6) = tauTemp(6) + fy * rzij |
815 |
tauTemp(7) = tauTemp(7) + fz * rxij |
816 |
tauTemp(8) = tauTemp(8) + fz * ryij |
817 |
tauTemp(9) = tauTemp(9) + fz * rzij |
818 |
endif |
819 |
|
820 |
|
821 |
|
822 |
end subroutine do_pair |
823 |
|
824 |
|
825 |
|
826 |
|
827 |
|
828 |
|
829 |
|
830 |
|
831 |
|
832 |
|
833 |
|
834 |
|
835 |
|
836 |
|
837 |
|
838 |
|
839 |
subroutine get_interatomic_vector(q_i,q_j,rx_ij,ry_ij,rz_ij,r_sq,r_ij) |
840 |
!---------------- Arguments------------------------------- |
841 |
!! index i |
842 |
|
843 |
!! Position array |
844 |
real (kind = dp), dimension(3) :: q_i |
845 |
real (kind = dp), dimension(3) :: q_j |
846 |
!! x component of vector between i and j |
847 |
real ( kind = dp ), intent(out) :: rx_ij |
848 |
!! y component of vector between i and j |
849 |
real ( kind = dp ), intent(out) :: ry_ij |
850 |
!! z component of vector between i and j |
851 |
real ( kind = dp ), intent(out) :: rz_ij |
852 |
!! magnitude of r squared |
853 |
real ( kind = dp ), intent(out) :: r_sq |
854 |
!! magnitude of vector r between atoms i and j. |
855 |
real ( kind = dp ), intent(out) :: r_ij |
856 |
!! wrap into periodic box. |
857 |
logical, intent(in) :: wrap |
858 |
|
859 |
!--------------- Local Variables--------------------------- |
860 |
!! Distance between i and j |
861 |
real( kind = dp ) :: d(3) |
862 |
!---------------- END DECLARATIONS------------------------- |
863 |
|
864 |
|
865 |
! Find distance between i and j |
866 |
d(1:3) = q_i(1:3) - q_j(1:3) |
867 |
|
868 |
! Wrap back into periodic box if necessary |
869 |
if ( wrap ) then |
870 |
d(1:3) = d(1:3) - thisSim%box(1:3) * sign(1.0_dp,thisSim%box(1:3)) * & |
871 |
int(abs(d(1:3)/thisSim%box(1:3) + 0.5_dp) |
872 |
end if |
873 |
|
874 |
! Find Magnitude of the vector |
875 |
r_sq = dot_product(d,d) |
876 |
r_ij = sqrt(r_sq) |
877 |
|
878 |
! Set each component for force calculation |
879 |
rx_ij = d(1) |
880 |
ry_ij = d(2) |
881 |
rz_ij = d(3) |
882 |
|
883 |
|
884 |
end subroutine get_interatomic_vector |
885 |
|
886 |
subroutine zero_module_variables() |
887 |
|
888 |
#ifndef IS_MPI |
889 |
|
890 |
pe = 0.0E0_DP |
891 |
tauTemp = 0.0_dp |
892 |
fTemp = 0.0_dp |
893 |
tTemp = 0.0_dp |
894 |
#else |
895 |
qRow = 0.0_dp |
896 |
qCol = 0.0_dp |
897 |
|
898 |
muRow = 0.0_dp |
899 |
muCol = 0.0_dp |
900 |
|
901 |
u_lRow = 0.0_dp |
902 |
u_lCol = 0.0_dp |
903 |
|
904 |
ARow = 0.0_dp |
905 |
ACol = 0.0_dp |
906 |
|
907 |
fRow = 0.0_dp |
908 |
fCol = 0.0_dp |
909 |
|
910 |
|
911 |
tRow = 0.0_dp |
912 |
tCol = 0.0_dp |
913 |
|
914 |
|
915 |
|
916 |
eRow = 0.0_dp |
917 |
eCol = 0.0_dp |
918 |
eTemp = 0.0_dp |
919 |
#endif |
920 |
|
921 |
end subroutine zero_module_variables |
922 |
|
923 |
#ifdef IS_MPI |
924 |
!! Function to properly build neighbor lists in MPI using newtons 3rd law. |
925 |
!! We don't want 2 processors doing the same i j pair twice. |
926 |
!! Also checks to see if i and j are the same particle. |
927 |
function mpi_cycle_jLoop(i,j) result(do_cycle) |
928 |
!--------------- Arguments-------------------------- |
929 |
! Index i |
930 |
integer,intent(in) :: i |
931 |
! Index j |
932 |
integer,intent(in) :: j |
933 |
! Result do_cycle |
934 |
logical :: do_cycle |
935 |
!--------------- Local variables-------------------- |
936 |
integer :: tag_i |
937 |
integer :: tag_j |
938 |
!--------------- END DECLARATIONS------------------ |
939 |
tag_i = tagRow(i) |
940 |
tag_j = tagColumn(j) |
941 |
|
942 |
do_cycle = .false. |
943 |
|
944 |
if (tag_i == tag_j) then |
945 |
do_cycle = .true. |
946 |
return |
947 |
end if |
948 |
|
949 |
if (tag_i < tag_j) then |
950 |
if (mod(tag_i + tag_j,2) == 0) do_cycle = .true. |
951 |
return |
952 |
else |
953 |
if (mod(tag_i + tag_j,2) == 1) do_cycle = .true. |
954 |
endif |
955 |
end function mpi_cycle_jLoop |
956 |
#endif |
957 |
|
958 |
end module do_Forces |