1 |
!! Calculates Long Range forces. |
2 |
!! @author Charles F. Vardeman II |
3 |
!! @author Matthew Meineke |
4 |
!! @version $Id: do_Forces.F90,v 1.3 2003-03-06 19:57:03 chuckv Exp $, $Date: 2003-03-06 19:57:03 $, $Name: not supported by cvs2svn $, $Revision: 1.3 $ |
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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(3,getNrow(plan_row)) :: ARow = 0.0_dp |
66 |
real(kind = dp), dimension(3,getNcol(plan_col)) :: ACol = 0.0_dp |
67 |
|
68 |
|
69 |
|
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real(kind = dp), dimension(3,getNrow(plan_row)) :: fRow = 0.0_dp |
71 |
real(kind = dp), dimension(3,getNcol(plan_col)) :: fCol = 0.0_dp |
72 |
|
73 |
|
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real(kind = dp), dimension(3,getNrow(plan_row)) :: tRow = 0.0_dp |
75 |
real(kind = dp), dimension(3,getNcol(plan_col)) :: tCol = 0.0_dp |
76 |
|
77 |
|
78 |
|
79 |
real(kind = dp), dimension(getNrow(plan_row)) :: eRow = 0.0_dp |
80 |
real(kind = dp), dimension(getNcol(plan_col)) :: eCol = 0.0_dp |
81 |
|
82 |
real(kind = dp), dimension(getNlocal()) :: eTemp = 0.0_dp |
83 |
#endif |
84 |
real(kind = dp) :: pe = 0.0_dp |
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real(kind = dp), dimension(3,getNlocal()) :: fTemp = 0.0_dp |
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real(kind = dp), dimension(3,getNlocal()) :: tTemp = 0.0_dp |
87 |
real(kind = dp), dimension(9) :: tauTemp = 0.0_dp |
88 |
|
89 |
logical :: do_preForce = .false. |
90 |
logical :: do_postForce = .false. |
91 |
|
92 |
|
93 |
|
94 |
!! Public methods and data |
95 |
public :: new_atype |
96 |
public :: do_forceLoop |
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public :: init_FF |
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|
99 |
|
100 |
|
101 |
|
102 |
contains |
103 |
|
104 |
!! Adds a new lj_atype to the list. |
105 |
subroutine new_atype(ident,mass,epsilon,sigma, & |
106 |
is_LJ,is_Sticky,is_DP,is_GB,w0,v0,dipoleMoment,status) |
107 |
real( kind = dp ), intent(in) :: mass |
108 |
real( kind = dp ), intent(in) :: epsilon |
109 |
real( kind = dp ), intent(in) :: sigma |
110 |
real( kind = dp ), intent(in) :: w0 |
111 |
real( kind = dp ), intent(in) :: v0 |
112 |
real( kind = dp ), intent(in) :: dipoleMoment |
113 |
|
114 |
integer, intent(in) :: ident |
115 |
integer, intent(out) :: status |
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integer, intent(in) :: is_Sticky |
117 |
integer, intent(in) :: is_DP |
118 |
integer, intent(in) :: is_GB |
119 |
integer, intent(in) :: is_LJ |
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|
121 |
|
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type (atype), pointer :: the_new_atype |
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integer :: alloc_error |
124 |
integer :: atype_counter = 0 |
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integer :: alloc_size |
126 |
integer :: err_stat |
127 |
status = 0 |
128 |
|
129 |
|
130 |
|
131 |
! allocate a new atype |
132 |
allocate(the_new_atype,stat=alloc_error) |
133 |
if (alloc_error /= 0 ) then |
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status = -1 |
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return |
136 |
end if |
137 |
|
138 |
! assign our new atype information |
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the_new_atype%mass = mass |
140 |
the_new_atype%epsilon = epsilon |
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the_new_atype%sigma = sigma |
142 |
the_new_atype%sigma2 = sigma * sigma |
143 |
the_new_atype%sigma6 = the_new_atype%sigma2 * the_new_atype%sigma2 & |
144 |
* the_new_atype%sigma2 |
145 |
the_new_atype%w0 = w0 |
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the_new_atype%v0 = v0 |
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the_new_atype%dipoleMoment = dipoleMoment |
148 |
|
149 |
|
150 |
! assume that this atype will be successfully added |
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the_new_atype%atype_ident = ident |
152 |
the_new_atype%atype_number = n_lj_atypes + 1 |
153 |
|
154 |
if ( is_Sticky /= 0 ) the_new_atype%is_Sticky = .true. |
155 |
if ( is_GB /= 0 ) the_new_atype%is_GB = .true. |
156 |
if ( is_LJ /= 0 ) the_new_atype%is_LJ = .true. |
157 |
if ( is_DP /= 0 ) the_new_atype%is_DP = .true. |
158 |
|
159 |
call add_atype(the_new_atype,ListHead,ListTail,err_stat) |
160 |
if (err_stat /= 0 ) then |
161 |
status = -1 |
162 |
return |
163 |
endif |
164 |
|
165 |
n_atypes = n_atypes + 1 |
166 |
|
167 |
|
168 |
end subroutine new_atype |
169 |
|
170 |
|
171 |
subroutine init_FF(nComponents,ident, status) |
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!! Number of components in ident array |
173 |
integer, intent(inout) :: nComponents |
174 |
!! Array of identities nComponents long corresponding to |
175 |
!! ljatype ident. |
176 |
integer, dimension(nComponents),intent(inout) :: ident |
177 |
!! Result status, success = 0, error = -1 |
178 |
integer, intent(out) :: Status |
179 |
|
180 |
integer :: alloc_stat |
181 |
|
182 |
integer :: thisStat |
183 |
integer :: i |
184 |
|
185 |
integer :: myNode |
186 |
#ifdef IS_MPI |
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integer, allocatable, dimension(:) :: identRow |
188 |
integer, allocatable, dimension(:) :: identCol |
189 |
integer :: nrow |
190 |
integer :: ncol |
191 |
#endif |
192 |
status = 0 |
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|
194 |
|
195 |
|
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|
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!! if were're not in MPI, we just update ljatypePtrList |
198 |
#ifndef IS_MPI |
199 |
call create_IdentPtrlst(ident,ListHead,identPtrList,thisStat) |
200 |
if ( thisStat /= 0 ) then |
201 |
status = -1 |
202 |
return |
203 |
endif |
204 |
|
205 |
|
206 |
! if were're in MPI, we also have to worry about row and col lists |
207 |
#else |
208 |
|
209 |
! We can only set up forces if mpiSimulation has been setup. |
210 |
if (.not. isMPISimSet()) then |
211 |
write(default_error,*) "MPI is not set" |
212 |
status = -1 |
213 |
return |
214 |
endif |
215 |
nrow = getNrow(plan_row) |
216 |
ncol = getNcol(plan_col) |
217 |
mynode = getMyNode() |
218 |
!! Allocate temperary arrays to hold gather information |
219 |
allocate(identRow(nrow),stat=alloc_stat) |
220 |
if (alloc_stat /= 0 ) then |
221 |
status = -1 |
222 |
return |
223 |
endif |
224 |
|
225 |
allocate(identCol(ncol),stat=alloc_stat) |
226 |
if (alloc_stat /= 0 ) then |
227 |
status = -1 |
228 |
return |
229 |
endif |
230 |
|
231 |
!! Gather idents into row and column idents |
232 |
|
233 |
call gather(ident,identRow,plan_row) |
234 |
call gather(ident,identCol,plan_col) |
235 |
|
236 |
|
237 |
!! Create row and col pointer lists |
238 |
|
239 |
call create_IdentPtrlst(identRow,ListHead,identPtrListRow,thisStat) |
240 |
if (thisStat /= 0 ) then |
241 |
status = -1 |
242 |
return |
243 |
endif |
244 |
|
245 |
call create_IdentPtrlst(identCol,ListHead,identPtrListColumn,thisStat) |
246 |
if (thisStat /= 0 ) then |
247 |
status = -1 |
248 |
return |
249 |
endif |
250 |
|
251 |
!! free temporary ident arrays |
252 |
if (allocated(identCol)) then |
253 |
deallocate(identCol) |
254 |
end if |
255 |
if (allocated(identCol)) then |
256 |
deallocate(identRow) |
257 |
endif |
258 |
|
259 |
#endif |
260 |
|
261 |
call initForce_Modules(thisStat) |
262 |
if (thisStat /= 0) then |
263 |
status = -1 |
264 |
return |
265 |
endif |
266 |
|
267 |
!! Create neighbor lists |
268 |
call expandList(thisStat) |
269 |
if (thisStat /= 0) then |
270 |
status = -1 |
271 |
return |
272 |
endif |
273 |
|
274 |
isFFinit = .true. |
275 |
|
276 |
|
277 |
end subroutine init_FF |
278 |
|
279 |
|
280 |
|
281 |
|
282 |
subroutine initForce_Modules(thisStat) |
283 |
integer, intent(out) :: thisStat |
284 |
integer :: my_status |
285 |
|
286 |
thisStat = 0 |
287 |
call init_lj_FF(ListHead,my_status) |
288 |
if (my_status /= 0) then |
289 |
thisStat = -1 |
290 |
return |
291 |
end if |
292 |
|
293 |
end subroutine initForce_Modules |
294 |
|
295 |
|
296 |
|
297 |
|
298 |
!! FORCE routine Calculates Lennard Jones forces. |
299 |
!-------------------------------------------------------------> |
300 |
subroutine do__force_loop(q,A,mu,u_l,f,t,tau,potE,do_pot,FFerror) |
301 |
!! Position array provided by C, dimensioned by getNlocal |
302 |
real ( kind = dp ), dimension(3,getNlocal()) :: q |
303 |
!! Rotation Matrix for each long range particle in simulation. |
304 |
real( kind = dp), dimension(9,getNlocal()) :: A |
305 |
|
306 |
!! Magnitude dipole moment |
307 |
real( kind = dp ), dimension(3,getNlocal()) :: mu |
308 |
!! Unit vectors for dipoles (lab frame) |
309 |
real( kind = dp ), dimension(3,getNlocal()) :: u_l |
310 |
!! Force array provided by C, dimensioned by getNlocal |
311 |
real ( kind = dp ), dimension(3,getNlocal()) :: f |
312 |
!! Torsion array provided by C, dimensioned by getNlocal |
313 |
real( kind = dp ), dimension(3,getNlocal()) :: t |
314 |
|
315 |
!! Stress Tensor |
316 |
real( kind = dp), dimension(9) :: tau |
317 |
|
318 |
real ( kind = dp ) :: potE |
319 |
logical ( kind = 2) :: do_pot |
320 |
integer :: FFerror |
321 |
|
322 |
|
323 |
type(atype), pointer :: Atype_i |
324 |
type(atype), pointer :: Atype_j |
325 |
|
326 |
|
327 |
|
328 |
|
329 |
|
330 |
|
331 |
#ifdef IS_MPI |
332 |
real( kind = DP ) :: pot_local |
333 |
|
334 |
!! Local arrays needed for MPI |
335 |
|
336 |
#endif |
337 |
|
338 |
|
339 |
|
340 |
real( kind = DP ) :: pe |
341 |
logical :: update_nlist |
342 |
|
343 |
|
344 |
integer :: i, j, jbeg, jend, jnab, idim, jdim, idim2, jdim2, dim, dim2 |
345 |
integer :: nlist |
346 |
integer :: j_start |
347 |
|
348 |
real( kind = DP ) :: r_ij, pot, ftmp, dudr, d2, drdx1, kt1, kt2, kt3, ktmp |
349 |
|
350 |
real( kind = DP ) :: rx_ij, ry_ij, rz_ij, rijsq |
351 |
real( kind = DP ) :: rlistsq, rcutsq,rlist,rcut |
352 |
|
353 |
real( kind = DP ) :: dielectric = 0.0_dp |
354 |
|
355 |
! a rig that need to be fixed. |
356 |
#ifdef IS_MPI |
357 |
real( kind = dp ) :: pe_local |
358 |
integer :: nlocal |
359 |
#endif |
360 |
integer :: nrow |
361 |
integer :: ncol |
362 |
integer :: natoms |
363 |
integer :: neighborListSize |
364 |
integer :: listerror |
365 |
!! should we calculate the stress tensor |
366 |
logical :: do_stress = .false. |
367 |
|
368 |
|
369 |
FFerror = 0 |
370 |
|
371 |
! Make sure we are properly initialized. |
372 |
if (.not. isFFInit) then |
373 |
write(default_error,*) "ERROR: lj_FF has not been properly initialized" |
374 |
FFerror = -1 |
375 |
return |
376 |
endif |
377 |
#ifdef IS_MPI |
378 |
if (.not. isMPISimSet()) then |
379 |
write(default_error,*) "ERROR: mpiSimulation has not been properly initialized" |
380 |
FFerror = -1 |
381 |
return |
382 |
endif |
383 |
#endif |
384 |
|
385 |
!! initialize local variables |
386 |
natoms = getNlocal() |
387 |
call getRcut(rcut,rcut2=rcutsq) |
388 |
call getRlist(rlist,rlistsq) |
389 |
|
390 |
!! Find ensemble |
391 |
if (isEnsemble("NPT")) do_stress = .true. |
392 |
!! set to wrap |
393 |
if (isPBC()) wrap = .true. |
394 |
|
395 |
|
396 |
#ifndef IS_MPI |
397 |
nrow = natoms - 1 |
398 |
ncol = natoms |
399 |
#else |
400 |
nrow = getNrow(plan_row) |
401 |
ncol = getNcol(plan_col) |
402 |
nlocal = natoms |
403 |
j_start = 1 |
404 |
#endif |
405 |
|
406 |
|
407 |
!! See if we need to update neighbor lists |
408 |
call check(q,update_nlist) |
409 |
|
410 |
!--------------WARNING........................... |
411 |
! Zero variables, NOTE:::: Forces are zeroed in C |
412 |
! Zeroing them here could delete previously computed |
413 |
! Forces. |
414 |
!------------------------------------------------ |
415 |
call zero_module_variables() |
416 |
|
417 |
|
418 |
! communicate MPI positions |
419 |
#ifdef IS_MPI |
420 |
call gather(q,qRow,plan_row3d) |
421 |
call gather(q,qCol,plan_col3d) |
422 |
|
423 |
call gather(mu,muRow,plan_row3d) |
424 |
call gather(mu,muCol,plan_col3d) |
425 |
|
426 |
call gather(u_l,u_lRow,plan_row3d) |
427 |
call gather(u_l,u_lCol,plan_col3d) |
428 |
|
429 |
call gather(A,ARow,plan_row_rotation) |
430 |
call gather(A,ACol,plan_col_rotation) |
431 |
#endif |
432 |
|
433 |
|
434 |
if (update_nlist) then |
435 |
|
436 |
! save current configuration, contruct neighbor list, |
437 |
! and calculate forces |
438 |
call save_neighborList(q) |
439 |
|
440 |
neighborListSize = getNeighborListSize() |
441 |
nlist = 0 |
442 |
|
443 |
|
444 |
|
445 |
do i = 1, nrow |
446 |
point(i) = nlist + 1 |
447 |
#ifdef IS_MPI |
448 |
Atype_i => identPtrListRow(i)%this |
449 |
tag_i = tagRow(i) |
450 |
#else |
451 |
Atype_i => identPtrList(i)%this |
452 |
j_start = i + 1 |
453 |
#endif |
454 |
|
455 |
inner: do j = j_start, ncol |
456 |
! Assign identity pointers and tags |
457 |
#ifdef IS_MPI |
458 |
Atype_j => identPtrListColumn(j)%this |
459 |
|
460 |
call get_interatomic_vector(i,j,qRow(:,i),qCol(:,j),& |
461 |
rxij,ryij,rzij,rijsq,r) |
462 |
!! For mpi, use newtons 3rd law when building neigbor list |
463 |
!! Also check to see the particle i != j. |
464 |
if (mpi_cycle_jLoop(i,j)) cycle inner: |
465 |
|
466 |
#else |
467 |
Atype_j => identPtrList(j)%this |
468 |
call get_interatomic_vector(i,j,q(:,i),q(:,j),& |
469 |
rxij,ryij,rzij,rijsq,r) |
470 |
|
471 |
#endif |
472 |
|
473 |
if (rijsq < rlistsq) then |
474 |
|
475 |
nlist = nlist + 1 |
476 |
|
477 |
if (nlist > neighborListSize) then |
478 |
call expandList(listerror) |
479 |
if (listerror /= 0) then |
480 |
FFerror = -1 |
481 |
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
482 |
return |
483 |
end if |
484 |
endif |
485 |
|
486 |
list(nlist) = j |
487 |
|
488 |
|
489 |
if (rijsq < rcutsq) then |
490 |
call do_pair(Atype_i,Atype_j,i,j,r,rxij,ryij,rzij) |
491 |
endif |
492 |
enddo inner |
493 |
enddo |
494 |
|
495 |
#ifdef IS_MPI |
496 |
point(nrow + 1) = nlist + 1 |
497 |
#else |
498 |
point(natoms) = nlist + 1 |
499 |
#endif |
500 |
|
501 |
else !! (update) |
502 |
|
503 |
! use the list to find the neighbors |
504 |
do i = 1, nrow |
505 |
JBEG = POINT(i) |
506 |
JEND = POINT(i+1) - 1 |
507 |
! check thiat molecule i has neighbors |
508 |
if (jbeg .le. jend) then |
509 |
|
510 |
#ifdef IS_MPI |
511 |
ljAtype_i => identPtrListRow(i)%this |
512 |
#else |
513 |
ljAtype_i => identPtrList(i)%this |
514 |
#endif |
515 |
do jnab = jbeg, jend |
516 |
j = list(jnab) |
517 |
#ifdef IS_MPI |
518 |
ljAtype_j = identPtrListColumn(j)%this |
519 |
call get_interatomic_vector(i,j,qRow(:,i),qCol(:,j),& |
520 |
rxij,ryij,rzij,rijsq,r) |
521 |
|
522 |
#else |
523 |
ljAtype_j = identPtrList(j)%this |
524 |
call get_interatomic_vector(i,j,q(:,i),q(:,j),& |
525 |
rxij,ryij,rzij,rijsq,r) |
526 |
#endif |
527 |
call do_pair(i,j,r,rxij,ryij,rzij) |
528 |
enddo |
529 |
endif |
530 |
enddo |
531 |
endif |
532 |
|
533 |
|
534 |
|
535 |
#ifdef IS_MPI |
536 |
!!distribute forces |
537 |
|
538 |
call scatter(fRow,f,plan_row3d) |
539 |
call scatter(fCol,fTemp,plan_col3d) |
540 |
|
541 |
do i = 1,nlocal |
542 |
f(1:3,i) = f(1:3,i) + fTemp(1:3,i) |
543 |
end do |
544 |
|
545 |
if (do_torque) then |
546 |
call scatter(tRow,t,plan_row3d) |
547 |
call scatter(tCol,tTemp,plan_col3d) |
548 |
|
549 |
do i = 1,nlocal |
550 |
t(1:3,i) = t(1:3,i) + tTemp(1:3,i) |
551 |
end do |
552 |
endif |
553 |
|
554 |
if (do_pot) then |
555 |
! scatter/gather pot_row into the members of my column |
556 |
call scatter(eRow,eTemp,plan_row) |
557 |
|
558 |
! scatter/gather pot_local into all other procs |
559 |
! add resultant to get total pot |
560 |
do i = 1, nlocal |
561 |
pe_local = pe_local + eTemp(i) |
562 |
enddo |
563 |
|
564 |
eTemp = 0.0E0_DP |
565 |
call scatter(eCol,eTemp,plan_col) |
566 |
do i = 1, nlocal |
567 |
pe_local = pe_local + eTemp(i) |
568 |
enddo |
569 |
|
570 |
pe = pe_local |
571 |
endif |
572 |
#else |
573 |
! Copy local array into return array for c |
574 |
f = fTemp |
575 |
t = tTemp |
576 |
#endif |
577 |
|
578 |
potE = pe |
579 |
|
580 |
|
581 |
if (do_stress) then |
582 |
#ifdef IS_MPI |
583 |
mpi_allreduce = (tau,tauTemp,9,mpi_double_precision,mpi_sum, & |
584 |
mpi_comm_world,mpi_err) |
585 |
#else |
586 |
tau = tauTemp |
587 |
#endif |
588 |
endif |
589 |
|
590 |
end subroutine do_force_loop |
591 |
|
592 |
|
593 |
|
594 |
|
595 |
|
596 |
|
597 |
|
598 |
|
599 |
|
600 |
|
601 |
!! Calculate any pre-force loop components and update nlist if necessary. |
602 |
subroutine do_preForce(updateNlist) |
603 |
logical, intent(inout) :: updateNlist |
604 |
|
605 |
|
606 |
|
607 |
end subroutine do_preForce |
608 |
|
609 |
|
610 |
|
611 |
|
612 |
|
613 |
|
614 |
|
615 |
|
616 |
|
617 |
|
618 |
|
619 |
|
620 |
|
621 |
!! Calculate any post force loop components, i.e. reaction field, etc. |
622 |
subroutine do_postForce() |
623 |
|
624 |
|
625 |
|
626 |
end subroutine do_postForce |
627 |
|
628 |
|
629 |
|
630 |
|
631 |
|
632 |
|
633 |
|
634 |
|
635 |
|
636 |
|
637 |
|
638 |
|
639 |
|
640 |
|
641 |
|
642 |
|
643 |
|
644 |
subroutine do_pair(atype_i,atype_j,i,j,r_ij,rx_ij,ry_ij,rz_ij) |
645 |
type (atype ), pointer, intent(inout) :: atype_i |
646 |
type (atype ), pointer, intent(inout) :: atype_j |
647 |
integer :: i |
648 |
integer :: j |
649 |
real ( kind = dp ), intent(inout) :: rx_ij |
650 |
real ( kind = dp ), intent(inout) :: ry_ij |
651 |
real ( kind = dp ), intent(inout) :: rz_ij |
652 |
|
653 |
|
654 |
real( kind = dp ) :: fx = 0.0_dp |
655 |
real( kind = dp ) :: fy = 0.0_dp |
656 |
real( kind = dp ) :: fz = 0.0_dp |
657 |
|
658 |
real( kind = dp ) :: drdx = 0.0_dp |
659 |
real( kind = dp ) :: drdy = 0.0_dp |
660 |
real( kind = dp ) :: drdz = 0.0_dp |
661 |
|
662 |
|
663 |
|
664 |
|
665 |
|
666 |
|
667 |
call getLJForce(r,pot,dudr,ljAtype_i,ljAtype_j) |
668 |
|
669 |
#ifdef IS_MPI |
670 |
eRow(i) = eRow(i) + pot*0.5 |
671 |
eCol(i) = eCol(i) + pot*0.5 |
672 |
#else |
673 |
pe = pe + pot |
674 |
#endif |
675 |
|
676 |
drdx = -rxij / r |
677 |
drdy = -ryij / r |
678 |
drdz = -rzij / r |
679 |
|
680 |
fx = dudr * drdx |
681 |
fy = dudr * drdy |
682 |
fz = dudr * drdz |
683 |
|
684 |
|
685 |
|
686 |
|
687 |
|
688 |
|
689 |
|
690 |
#ifdef IS_MPI |
691 |
fCol(1,j) = fCol(1,j) - fx |
692 |
fCol(2,j) = fCol(2,j) - fy |
693 |
fCol(3,j) = fCol(3,j) - fz |
694 |
|
695 |
fRow(1,j) = fRow(1,j) + fx |
696 |
fRow(2,j) = fRow(2,j) + fy |
697 |
fRow(3,j) = fRow(3,j) + fz |
698 |
#else |
699 |
fTemp(1,j) = fTemp(1,j) - fx |
700 |
fTemp(2,j) = fTemp(2,j) - fy |
701 |
fTemp(3,j) = fTemp(3,j) - fz |
702 |
fTemp(1,i) = fTemp(1,i) + fx |
703 |
fTemp(2,i) = fTemp(2,i) + fy |
704 |
fTemp(3,i) = fTemp(3,i) + fz |
705 |
#endif |
706 |
|
707 |
if (do_stress) then |
708 |
tauTemp(1) = tauTemp(1) + fx * rxij |
709 |
tauTemp(2) = tauTemp(2) + fx * ryij |
710 |
tauTemp(3) = tauTemp(3) + fx * rzij |
711 |
tauTemp(4) = tauTemp(4) + fy * rxij |
712 |
tauTemp(5) = tauTemp(5) + fy * ryij |
713 |
tauTemp(6) = tauTemp(6) + fy * rzij |
714 |
tauTemp(7) = tauTemp(7) + fz * rxij |
715 |
tauTemp(8) = tauTemp(8) + fz * ryij |
716 |
tauTemp(9) = tauTemp(9) + fz * rzij |
717 |
endif |
718 |
|
719 |
|
720 |
|
721 |
end subroutine do_pair |
722 |
|
723 |
|
724 |
|
725 |
|
726 |
|
727 |
|
728 |
|
729 |
|
730 |
|
731 |
|
732 |
|
733 |
|
734 |
|
735 |
|
736 |
|
737 |
|
738 |
subroutine get_interatomic_vector(q_i,q_j,rx_ij,ry_ij,rz_ij,r_sq,r_ij) |
739 |
!---------------- Arguments------------------------------- |
740 |
!! index i |
741 |
|
742 |
!! Position array |
743 |
real (kind = dp), dimension(3) :: q_i |
744 |
real (kind = dp), dimension(3) :: q_j |
745 |
!! x component of vector between i and j |
746 |
real ( kind = dp ), intent(out) :: rx_ij |
747 |
!! y component of vector between i and j |
748 |
real ( kind = dp ), intent(out) :: ry_ij |
749 |
!! z component of vector between i and j |
750 |
real ( kind = dp ), intent(out) :: rz_ij |
751 |
!! magnitude of r squared |
752 |
real ( kind = dp ), intent(out) :: r_sq |
753 |
!! magnitude of vector r between atoms i and j. |
754 |
real ( kind = dp ), intent(out) :: r_ij |
755 |
!! wrap into periodic box. |
756 |
logical, intent(in) :: wrap |
757 |
|
758 |
!--------------- Local Variables--------------------------- |
759 |
!! Distance between i and j |
760 |
real( kind = dp ) :: d(3) |
761 |
!---------------- END DECLARATIONS------------------------- |
762 |
|
763 |
|
764 |
! Find distance between i and j |
765 |
d(1:3) = q_i(1:3) - q_j(1:3) |
766 |
|
767 |
! Wrap back into periodic box if necessary |
768 |
if ( wrap ) then |
769 |
d(1:3) = d(1:3) - thisSim%box(1:3) * sign(1.0_dp,thisSim%box(1:3)) * & |
770 |
int(abs(d(1:3)/thisSim%box(1:3) + 0.5_dp) |
771 |
end if |
772 |
|
773 |
! Find Magnitude of the vector |
774 |
r_sq = dot_product(d,d) |
775 |
r_ij = sqrt(r_sq) |
776 |
|
777 |
! Set each component for force calculation |
778 |
rx_ij = d(1) |
779 |
ry_ij = d(2) |
780 |
rz_ij = d(3) |
781 |
|
782 |
|
783 |
end subroutine get_interatomic_vector |
784 |
|
785 |
subroutine zero_module_variables() |
786 |
|
787 |
#ifndef IS_MPI |
788 |
|
789 |
pe = 0.0E0_DP |
790 |
tauTemp = 0.0_dp |
791 |
fTemp = 0.0_dp |
792 |
tTemp = 0.0_dp |
793 |
#else |
794 |
qRow = 0.0_dp |
795 |
qCol = 0.0_dp |
796 |
|
797 |
muRow = 0.0_dp |
798 |
muCol = 0.0_dp |
799 |
|
800 |
u_lRow = 0.0_dp |
801 |
u_lCol = 0.0_dp |
802 |
|
803 |
ARow = 0.0_dp |
804 |
ACol = 0.0_dp |
805 |
|
806 |
fRow = 0.0_dp |
807 |
fCol = 0.0_dp |
808 |
|
809 |
|
810 |
tRow = 0.0_dp |
811 |
tCol = 0.0_dp |
812 |
|
813 |
|
814 |
|
815 |
eRow = 0.0_dp |
816 |
eCol = 0.0_dp |
817 |
eTemp = 0.0_dp |
818 |
#endif |
819 |
|
820 |
end subroutine zero_module_variables |
821 |
|
822 |
#ifdef IS_MPI |
823 |
!! Function to properly build neighbor lists in MPI using newtons 3rd law. |
824 |
!! We don't want 2 processors doing the same i j pair twice. |
825 |
!! Also checks to see if i and j are the same particle. |
826 |
function mpi_cycle_jLoop(i,j) result(do_cycle) |
827 |
!--------------- Arguments-------------------------- |
828 |
! Index i |
829 |
integer,intent(in) :: i |
830 |
! Index j |
831 |
integer,intent(in) :: j |
832 |
! Result do_cycle |
833 |
logical :: do_cycle |
834 |
!--------------- Local variables-------------------- |
835 |
integer :: tag_i |
836 |
integer :: tag_j |
837 |
!--------------- END DECLARATIONS------------------ |
838 |
tag_i = tagRow(i) |
839 |
tag_j = tagColumn(j) |
840 |
|
841 |
do_cycle = .false. |
842 |
|
843 |
if (tag_i == tag_j) then |
844 |
do_cycle = .true. |
845 |
return |
846 |
end if |
847 |
|
848 |
if (tag_i < tag_j) then |
849 |
if (mod(tag_i + tag_j,2) == 0) do_cycle = .true. |
850 |
return |
851 |
else |
852 |
if (mod(tag_i + tag_j,2) == 1) do_cycle = .true. |
853 |
endif |
854 |
end function mpi_cycle_jLoop |
855 |
#endif |
856 |
|
857 |
end module do_Forces |