1 |
mmeineke |
377 |
!! do_Forces.F90 |
2 |
|
|
!! module do_Forces |
3 |
|
|
!! Calculates Long Range forces. |
4 |
|
|
|
5 |
|
|
!! @author Charles F. Vardeman II |
6 |
|
|
!! @author Matthew Meineke |
7 |
mmeineke |
486 |
!! @version $Id: do_Forces.F90,v 1.14 2003-04-10 16:22:00 mmeineke Exp $, $Date: 2003-04-10 16:22:00 $, $Name: not supported by cvs2svn $, $Revision: 1.14 $ |
8 |
mmeineke |
377 |
|
9 |
|
|
module do_Forces |
10 |
|
|
use force_globals |
11 |
|
|
use simulation |
12 |
|
|
use definitions |
13 |
|
|
use atype_module |
14 |
|
|
use neighborLists |
15 |
|
|
use lj |
16 |
|
|
use sticky_pair |
17 |
|
|
use dipole_dipole |
18 |
|
|
use reaction_field |
19 |
|
|
use gb_pair |
20 |
|
|
#ifdef IS_MPI |
21 |
|
|
use mpiSimulation |
22 |
|
|
#endif |
23 |
|
|
|
24 |
|
|
implicit none |
25 |
|
|
PRIVATE |
26 |
|
|
|
27 |
|
|
#define __FORTRAN90 |
28 |
|
|
#include "fForceField.h" |
29 |
|
|
|
30 |
|
|
logical, save :: do_forces_initialized = .false. |
31 |
|
|
logical, save :: FF_uses_LJ |
32 |
|
|
logical, save :: FF_uses_sticky |
33 |
|
|
logical, save :: FF_uses_dipoles |
34 |
|
|
logical, save :: FF_uses_RF |
35 |
|
|
logical, save :: FF_uses_GB |
36 |
|
|
logical, save :: FF_uses_EAM |
37 |
|
|
|
38 |
|
|
public :: init_FF |
39 |
|
|
public :: do_force_loop |
40 |
|
|
|
41 |
|
|
contains |
42 |
|
|
|
43 |
|
|
subroutine init_FF(LJMIXPOLICY, use_RF_c, thisStat) |
44 |
|
|
|
45 |
|
|
integer, intent(in) :: LJMIXPOLICY |
46 |
|
|
logical, intent(in) :: use_RF_c |
47 |
|
|
|
48 |
|
|
integer, intent(out) :: thisStat |
49 |
|
|
integer :: my_status, nMatches |
50 |
|
|
integer, pointer :: MatchList(:) => null() |
51 |
|
|
real(kind=dp) :: rcut, rrf, rt, dielect |
52 |
|
|
|
53 |
|
|
!! assume things are copacetic, unless they aren't |
54 |
|
|
thisStat = 0 |
55 |
|
|
|
56 |
|
|
!! Fortran's version of a cast: |
57 |
|
|
FF_uses_RF = use_RF_c |
58 |
|
|
|
59 |
|
|
!! init_FF is called *after* all of the atom types have been |
60 |
|
|
!! defined in atype_module using the new_atype subroutine. |
61 |
|
|
!! |
62 |
|
|
!! this will scan through the known atypes and figure out what |
63 |
|
|
!! interactions are used by the force field. |
64 |
|
|
|
65 |
|
|
FF_uses_LJ = .false. |
66 |
|
|
FF_uses_sticky = .false. |
67 |
|
|
FF_uses_dipoles = .false. |
68 |
|
|
FF_uses_GB = .false. |
69 |
|
|
FF_uses_EAM = .false. |
70 |
|
|
|
71 |
|
|
call getMatchingElementList(atypes, "is_LJ", .true., nMatches, MatchList) |
72 |
|
|
if (nMatches .gt. 0) FF_uses_LJ = .true. |
73 |
|
|
|
74 |
|
|
call getMatchingElementList(atypes, "is_DP", .true., nMatches, MatchList) |
75 |
|
|
if (nMatches .gt. 0) FF_uses_dipoles = .true. |
76 |
|
|
|
77 |
|
|
call getMatchingElementList(atypes, "is_Sticky", .true., nMatches, & |
78 |
|
|
MatchList) |
79 |
|
|
if (nMatches .gt. 0) FF_uses_Sticky = .true. |
80 |
|
|
|
81 |
|
|
call getMatchingElementList(atypes, "is_GB", .true., nMatches, MatchList) |
82 |
|
|
if (nMatches .gt. 0) FF_uses_GB = .true. |
83 |
|
|
|
84 |
|
|
call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList) |
85 |
|
|
if (nMatches .gt. 0) FF_uses_EAM = .true. |
86 |
|
|
|
87 |
|
|
!! check to make sure the FF_uses_RF setting makes sense |
88 |
|
|
|
89 |
|
|
if (FF_uses_dipoles) then |
90 |
|
|
rrf = getRrf() |
91 |
|
|
rt = getRt() |
92 |
|
|
call initialize_dipole(rrf, rt) |
93 |
|
|
if (FF_uses_RF) then |
94 |
|
|
dielect = getDielect() |
95 |
|
|
call initialize_rf(rrf, rt, dielect) |
96 |
|
|
endif |
97 |
|
|
else |
98 |
|
|
if (FF_uses_RF) then |
99 |
|
|
write(default_error,*) 'Using Reaction Field with no dipoles? Huh?' |
100 |
|
|
thisStat = -1 |
101 |
|
|
return |
102 |
|
|
endif |
103 |
|
|
endif |
104 |
|
|
|
105 |
|
|
if (FF_uses_LJ) then |
106 |
|
|
|
107 |
|
|
call getRcut(rcut) |
108 |
|
|
|
109 |
|
|
select case (LJMIXPOLICY) |
110 |
|
|
case (LB_MIXING_RULE) |
111 |
|
|
call init_lj_FF(LB_MIXING_RULE, rcut, my_status) |
112 |
|
|
case (EXPLICIT_MIXING_RULE) |
113 |
|
|
call init_lj_FF(EXPLICIT_MIXING_RULE, rcut, my_status) |
114 |
|
|
case default |
115 |
|
|
write(default_error,*) 'unknown LJ Mixing Policy!' |
116 |
|
|
thisStat = -1 |
117 |
|
|
return |
118 |
|
|
end select |
119 |
|
|
if (my_status /= 0) then |
120 |
|
|
thisStat = -1 |
121 |
|
|
return |
122 |
|
|
end if |
123 |
|
|
endif |
124 |
|
|
|
125 |
|
|
if (FF_uses_sticky) then |
126 |
|
|
call check_sticky_FF(my_status) |
127 |
|
|
if (my_status /= 0) then |
128 |
|
|
thisStat = -1 |
129 |
|
|
return |
130 |
|
|
end if |
131 |
|
|
endif |
132 |
|
|
|
133 |
|
|
if (FF_uses_GB) then |
134 |
|
|
call check_gb_pair_FF(my_status) |
135 |
|
|
if (my_status .ne. 0) then |
136 |
|
|
thisStat = -1 |
137 |
|
|
return |
138 |
|
|
endif |
139 |
|
|
endif |
140 |
|
|
|
141 |
|
|
if (FF_uses_GB .and. FF_uses_LJ) then |
142 |
|
|
endif |
143 |
chuckv |
480 |
if (.not. do_forces_initialized) then |
144 |
|
|
!! Create neighbor lists |
145 |
|
|
call expandNeighborList(getNlocal(), my_status) |
146 |
|
|
if (my_Status /= 0) then |
147 |
|
|
write(default_error,*) "SimSetup: ExpandNeighborList returned error." |
148 |
|
|
thisStat = -1 |
149 |
|
|
return |
150 |
|
|
endif |
151 |
|
|
endif |
152 |
mmeineke |
377 |
|
153 |
|
|
do_forces_initialized = .true. |
154 |
|
|
|
155 |
|
|
end subroutine init_FF |
156 |
|
|
|
157 |
|
|
|
158 |
|
|
!! Does force loop over i,j pairs. Calls do_pair to calculates forces. |
159 |
|
|
!-------------------------------------------------------------> |
160 |
|
|
subroutine do_force_loop(q, A, u_l, f, t, tau, pot, do_pot_c, do_stress_c, & |
161 |
|
|
error) |
162 |
|
|
!! Position array provided by C, dimensioned by getNlocal |
163 |
|
|
real ( kind = dp ), dimension(3,getNlocal()) :: q |
164 |
|
|
!! Rotation Matrix for each long range particle in simulation. |
165 |
|
|
real( kind = dp), dimension(9,getNlocal()) :: A |
166 |
|
|
!! Unit vectors for dipoles (lab frame) |
167 |
|
|
real( kind = dp ), dimension(3,getNlocal()) :: u_l |
168 |
|
|
!! Force array provided by C, dimensioned by getNlocal |
169 |
|
|
real ( kind = dp ), dimension(3,getNlocal()) :: f |
170 |
|
|
!! Torsion array provided by C, dimensioned by getNlocal |
171 |
|
|
real( kind = dp ), dimension(3,getNlocal()) :: t |
172 |
|
|
!! Stress Tensor |
173 |
|
|
real( kind = dp), dimension(9) :: tau |
174 |
|
|
real ( kind = dp ) :: pot |
175 |
|
|
logical ( kind = 2) :: do_pot_c, do_stress_c |
176 |
|
|
logical :: do_pot |
177 |
|
|
logical :: do_stress |
178 |
chuckv |
439 |
#ifdef IS_MPI |
179 |
chuckv |
441 |
real( kind = DP ) :: pot_local |
180 |
mmeineke |
377 |
integer :: nrow |
181 |
|
|
integer :: ncol |
182 |
|
|
#endif |
183 |
|
|
integer :: nlocal |
184 |
|
|
integer :: natoms |
185 |
|
|
logical :: update_nlist |
186 |
|
|
integer :: i, j, jbeg, jend, jnab |
187 |
|
|
integer :: nlist |
188 |
|
|
real( kind = DP ) :: rijsq, rlistsq, rcutsq, rlist, rcut |
189 |
|
|
real(kind=dp),dimension(3) :: d |
190 |
|
|
real(kind=dp) :: rfpot, mu_i, virial |
191 |
|
|
integer :: me_i |
192 |
|
|
logical :: is_dp_i |
193 |
|
|
integer :: neighborListSize |
194 |
|
|
integer :: listerror, error |
195 |
|
|
integer :: localError |
196 |
|
|
|
197 |
|
|
!! initialize local variables |
198 |
|
|
|
199 |
|
|
#ifdef IS_MPI |
200 |
chuckv |
441 |
pot_local = 0.0_dp |
201 |
mmeineke |
377 |
nlocal = getNlocal() |
202 |
|
|
nrow = getNrow(plan_row) |
203 |
|
|
ncol = getNcol(plan_col) |
204 |
|
|
#else |
205 |
|
|
nlocal = getNlocal() |
206 |
|
|
natoms = nlocal |
207 |
|
|
#endif |
208 |
chuckv |
441 |
|
209 |
mmeineke |
377 |
call getRcut(rcut,rc2=rcutsq) |
210 |
|
|
call getRlist(rlist,rlistsq) |
211 |
|
|
|
212 |
|
|
call check_initialization(localError) |
213 |
|
|
if ( localError .ne. 0 ) then |
214 |
|
|
error = -1 |
215 |
|
|
return |
216 |
|
|
end if |
217 |
|
|
call zero_work_arrays() |
218 |
|
|
|
219 |
|
|
do_pot = do_pot_c |
220 |
|
|
do_stress = do_stress_c |
221 |
|
|
|
222 |
|
|
! Gather all information needed by all force loops: |
223 |
|
|
|
224 |
|
|
#ifdef IS_MPI |
225 |
|
|
|
226 |
|
|
call gather(q,q_Row,plan_row3d) |
227 |
|
|
call gather(q,q_Col,plan_col3d) |
228 |
|
|
|
229 |
|
|
if (FF_UsesDirectionalAtoms() .and. SimUsesDirectionalAtoms()) then |
230 |
|
|
call gather(u_l,u_l_Row,plan_row3d) |
231 |
|
|
call gather(u_l,u_l_Col,plan_col3d) |
232 |
|
|
|
233 |
|
|
call gather(A,A_Row,plan_row_rotation) |
234 |
|
|
call gather(A,A_Col,plan_col_rotation) |
235 |
|
|
endif |
236 |
|
|
|
237 |
|
|
#endif |
238 |
|
|
|
239 |
|
|
if (FF_RequiresPrepairCalc() .and. SimRequiresPrepairCalc()) then |
240 |
|
|
!! See if we need to update neighbor lists |
241 |
|
|
call checkNeighborList(nlocal, q, rcut, rlist, update_nlist) |
242 |
|
|
!! if_mpi_gather_stuff_for_prepair |
243 |
|
|
!! do_prepair_loop_if_needed |
244 |
|
|
!! if_mpi_scatter_stuff_from_prepair |
245 |
|
|
!! if_mpi_gather_stuff_from_prepair_to_main_loop |
246 |
|
|
else |
247 |
|
|
!! See if we need to update neighbor lists |
248 |
|
|
call checkNeighborList(nlocal, q, rcut, rlist, update_nlist) |
249 |
|
|
endif |
250 |
|
|
|
251 |
|
|
#ifdef IS_MPI |
252 |
|
|
|
253 |
|
|
if (update_nlist) then |
254 |
|
|
|
255 |
|
|
!! save current configuration, construct neighbor list, |
256 |
|
|
!! and calculate forces |
257 |
mmeineke |
459 |
call saveNeighborList(nlocal, q) |
258 |
mmeineke |
377 |
|
259 |
|
|
neighborListSize = size(list) |
260 |
|
|
nlist = 0 |
261 |
|
|
|
262 |
|
|
do i = 1, nrow |
263 |
|
|
point(i) = nlist + 1 |
264 |
|
|
|
265 |
|
|
inner: do j = 1, ncol |
266 |
|
|
|
267 |
|
|
if (skipThisPair(i,j)) cycle inner |
268 |
|
|
|
269 |
|
|
call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) |
270 |
|
|
|
271 |
|
|
if (rijsq < rlistsq) then |
272 |
|
|
|
273 |
|
|
nlist = nlist + 1 |
274 |
|
|
|
275 |
|
|
if (nlist > neighborListSize) then |
276 |
|
|
call expandNeighborList(nlocal, listerror) |
277 |
|
|
if (listerror /= 0) then |
278 |
|
|
error = -1 |
279 |
|
|
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
280 |
|
|
return |
281 |
|
|
end if |
282 |
|
|
neighborListSize = size(list) |
283 |
|
|
endif |
284 |
|
|
|
285 |
|
|
list(nlist) = j |
286 |
|
|
|
287 |
|
|
if (rijsq < rcutsq) then |
288 |
|
|
call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
289 |
chuckv |
441 |
u_l, A, f, t, pot_local) |
290 |
mmeineke |
377 |
endif |
291 |
|
|
endif |
292 |
|
|
enddo inner |
293 |
|
|
enddo |
294 |
|
|
|
295 |
|
|
point(nrow + 1) = nlist + 1 |
296 |
|
|
|
297 |
|
|
else !! (of update_check) |
298 |
|
|
|
299 |
|
|
! use the list to find the neighbors |
300 |
|
|
do i = 1, nrow |
301 |
|
|
JBEG = POINT(i) |
302 |
|
|
JEND = POINT(i+1) - 1 |
303 |
|
|
! check thiat molecule i has neighbors |
304 |
|
|
if (jbeg .le. jend) then |
305 |
|
|
|
306 |
|
|
do jnab = jbeg, jend |
307 |
|
|
j = list(jnab) |
308 |
|
|
|
309 |
|
|
call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) |
310 |
|
|
call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
311 |
chuckv |
441 |
u_l, A, f, t, pot_local) |
312 |
mmeineke |
377 |
|
313 |
|
|
enddo |
314 |
|
|
endif |
315 |
|
|
enddo |
316 |
|
|
endif |
317 |
|
|
|
318 |
|
|
#else |
319 |
|
|
|
320 |
|
|
if (update_nlist) then |
321 |
|
|
|
322 |
|
|
! save current configuration, contruct neighbor list, |
323 |
|
|
! and calculate forces |
324 |
mmeineke |
459 |
call saveNeighborList(natoms, q) |
325 |
mmeineke |
377 |
|
326 |
|
|
neighborListSize = size(list) |
327 |
|
|
|
328 |
|
|
nlist = 0 |
329 |
|
|
|
330 |
|
|
do i = 1, natoms-1 |
331 |
|
|
point(i) = nlist + 1 |
332 |
|
|
|
333 |
|
|
inner: do j = i+1, natoms |
334 |
|
|
|
335 |
chuckv |
388 |
if (skipThisPair(i,j)) cycle inner |
336 |
|
|
|
337 |
mmeineke |
377 |
call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
338 |
|
|
|
339 |
chuckv |
388 |
|
340 |
mmeineke |
377 |
if (rijsq < rlistsq) then |
341 |
|
|
|
342 |
|
|
nlist = nlist + 1 |
343 |
|
|
|
344 |
|
|
if (nlist > neighborListSize) then |
345 |
|
|
call expandNeighborList(natoms, listerror) |
346 |
|
|
if (listerror /= 0) then |
347 |
|
|
error = -1 |
348 |
|
|
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
349 |
|
|
return |
350 |
|
|
end if |
351 |
|
|
neighborListSize = size(list) |
352 |
|
|
endif |
353 |
|
|
|
354 |
|
|
list(nlist) = j |
355 |
|
|
|
356 |
|
|
if (rijsq < rcutsq) then |
357 |
|
|
call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
358 |
chuckv |
441 |
u_l, A, f, t, pot) |
359 |
mmeineke |
377 |
endif |
360 |
|
|
endif |
361 |
|
|
enddo inner |
362 |
|
|
enddo |
363 |
|
|
|
364 |
|
|
point(natoms) = nlist + 1 |
365 |
|
|
|
366 |
|
|
else !! (update) |
367 |
|
|
|
368 |
|
|
! use the list to find the neighbors |
369 |
|
|
do i = 1, natoms-1 |
370 |
|
|
JBEG = POINT(i) |
371 |
|
|
JEND = POINT(i+1) - 1 |
372 |
|
|
! check thiat molecule i has neighbors |
373 |
|
|
if (jbeg .le. jend) then |
374 |
|
|
|
375 |
|
|
do jnab = jbeg, jend |
376 |
|
|
j = list(jnab) |
377 |
|
|
|
378 |
|
|
call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
379 |
|
|
call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
380 |
chuckv |
441 |
u_l, A, f, t, pot) |
381 |
mmeineke |
377 |
|
382 |
|
|
enddo |
383 |
|
|
endif |
384 |
|
|
enddo |
385 |
|
|
endif |
386 |
|
|
|
387 |
|
|
#endif |
388 |
|
|
|
389 |
|
|
! phew, done with main loop. |
390 |
|
|
|
391 |
|
|
#ifdef IS_MPI |
392 |
|
|
!!distribute forces |
393 |
chuckv |
438 |
|
394 |
|
|
f_temp = 0.0_dp |
395 |
|
|
call scatter(f_Row,f_temp,plan_row3d) |
396 |
|
|
do i = 1,nlocal |
397 |
|
|
f(1:3,i) = f(1:3,i) + f_temp(1:3,i) |
398 |
|
|
end do |
399 |
|
|
|
400 |
|
|
f_temp = 0.0_dp |
401 |
mmeineke |
377 |
call scatter(f_Col,f_temp,plan_col3d) |
402 |
|
|
do i = 1,nlocal |
403 |
|
|
f(1:3,i) = f(1:3,i) + f_temp(1:3,i) |
404 |
|
|
end do |
405 |
|
|
|
406 |
|
|
if (FF_UsesDirectionalAtoms() .and. SimUsesDirectionalAtoms()) then |
407 |
chuckv |
438 |
t_temp = 0.0_dp |
408 |
|
|
call scatter(t_Row,t_temp,plan_row3d) |
409 |
|
|
do i = 1,nlocal |
410 |
|
|
t(1:3,i) = t(1:3,i) + t_temp(1:3,i) |
411 |
|
|
end do |
412 |
|
|
t_temp = 0.0_dp |
413 |
mmeineke |
377 |
call scatter(t_Col,t_temp,plan_col3d) |
414 |
|
|
|
415 |
|
|
do i = 1,nlocal |
416 |
|
|
t(1:3,i) = t(1:3,i) + t_temp(1:3,i) |
417 |
|
|
end do |
418 |
|
|
endif |
419 |
|
|
|
420 |
|
|
if (do_pot) then |
421 |
|
|
! scatter/gather pot_row into the members of my column |
422 |
|
|
call scatter(pot_Row, pot_Temp, plan_row) |
423 |
chuckv |
439 |
|
424 |
mmeineke |
377 |
! scatter/gather pot_local into all other procs |
425 |
|
|
! add resultant to get total pot |
426 |
|
|
do i = 1, nlocal |
427 |
|
|
pot_local = pot_local + pot_Temp(i) |
428 |
|
|
enddo |
429 |
chuckv |
439 |
|
430 |
|
|
pot_Temp = 0.0_DP |
431 |
mmeineke |
377 |
|
432 |
|
|
call scatter(pot_Col, pot_Temp, plan_col) |
433 |
|
|
do i = 1, nlocal |
434 |
|
|
pot_local = pot_local + pot_Temp(i) |
435 |
|
|
enddo |
436 |
chuckv |
439 |
|
437 |
mmeineke |
377 |
endif |
438 |
|
|
#endif |
439 |
|
|
|
440 |
|
|
if (FF_RequiresPostpairCalc() .and. SimRequiresPostpairCalc()) then |
441 |
|
|
|
442 |
|
|
if (FF_uses_RF .and. SimUsesRF()) then |
443 |
|
|
|
444 |
|
|
#ifdef IS_MPI |
445 |
|
|
call scatter(rf_Row,rf,plan_row3d) |
446 |
|
|
call scatter(rf_Col,rf_Temp,plan_col3d) |
447 |
|
|
do i = 1,nlocal |
448 |
|
|
rf(1:3,i) = rf(1:3,i) + rf_Temp(1:3,i) |
449 |
|
|
end do |
450 |
|
|
#endif |
451 |
|
|
|
452 |
|
|
do i = 1, getNlocal() |
453 |
|
|
|
454 |
|
|
rfpot = 0.0_DP |
455 |
|
|
#ifdef IS_MPI |
456 |
|
|
me_i = atid_row(i) |
457 |
|
|
#else |
458 |
|
|
me_i = atid(i) |
459 |
|
|
#endif |
460 |
|
|
call getElementProperty(atypes, me_i, "is_DP", is_DP_i) |
461 |
|
|
if ( is_DP_i ) then |
462 |
|
|
call getElementProperty(atypes, me_i, "dipole_moment", mu_i) |
463 |
|
|
!! The reaction field needs to include a self contribution |
464 |
|
|
!! to the field: |
465 |
|
|
call accumulate_self_rf(i, mu_i, u_l) |
466 |
|
|
!! Get the reaction field contribution to the |
467 |
|
|
!! potential and torques: |
468 |
|
|
call reaction_field_final(i, mu_i, u_l, rfpot, t, do_pot) |
469 |
|
|
#ifdef IS_MPI |
470 |
|
|
pot_local = pot_local + rfpot |
471 |
|
|
#else |
472 |
|
|
pot = pot + rfpot |
473 |
|
|
|
474 |
|
|
#endif |
475 |
|
|
endif |
476 |
|
|
enddo |
477 |
|
|
endif |
478 |
|
|
endif |
479 |
|
|
|
480 |
|
|
|
481 |
|
|
#ifdef IS_MPI |
482 |
|
|
|
483 |
|
|
if (do_pot) then |
484 |
chuckv |
441 |
pot = pot + pot_local |
485 |
mmeineke |
377 |
!! we assume the c code will do the allreduce to get the total potential |
486 |
|
|
!! we could do it right here if we needed to... |
487 |
|
|
endif |
488 |
|
|
|
489 |
|
|
if (do_stress) then |
490 |
chuckv |
470 |
call mpi_allreduce(tau_Temp, tau,9,mpi_double_precision,mpi_sum, & |
491 |
mmeineke |
377 |
mpi_comm_world,mpi_err) |
492 |
chuckv |
470 |
call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, & |
493 |
mmeineke |
377 |
mpi_comm_world,mpi_err) |
494 |
|
|
endif |
495 |
|
|
|
496 |
|
|
#else |
497 |
|
|
|
498 |
|
|
if (do_stress) then |
499 |
|
|
tau = tau_Temp |
500 |
|
|
virial = virial_Temp |
501 |
|
|
endif |
502 |
|
|
|
503 |
|
|
#endif |
504 |
|
|
|
505 |
|
|
end subroutine do_force_loop |
506 |
|
|
|
507 |
chuckv |
441 |
subroutine do_pair(i, j, rijsq, d, do_pot, do_stress, u_l, A, f, t, pot) |
508 |
mmeineke |
377 |
|
509 |
|
|
real( kind = dp ) :: pot |
510 |
chuckv |
460 |
real( kind = dp ), dimension(3,getNlocal()) :: u_l |
511 |
|
|
real (kind=dp), dimension(9,getNlocal()) :: A |
512 |
|
|
real (kind=dp), dimension(3,getNlocal()) :: f |
513 |
|
|
real (kind=dp), dimension(3,getNlocal()) :: t |
514 |
mmeineke |
377 |
|
515 |
|
|
logical, intent(inout) :: do_pot, do_stress |
516 |
|
|
integer, intent(in) :: i, j |
517 |
|
|
real ( kind = dp ), intent(inout) :: rijsq |
518 |
|
|
real ( kind = dp ) :: r |
519 |
|
|
real ( kind = dp ), intent(inout) :: d(3) |
520 |
|
|
logical :: is_LJ_i, is_LJ_j |
521 |
|
|
logical :: is_DP_i, is_DP_j |
522 |
|
|
logical :: is_GB_i, is_GB_j |
523 |
|
|
logical :: is_Sticky_i, is_Sticky_j |
524 |
|
|
integer :: me_i, me_j |
525 |
|
|
|
526 |
|
|
r = sqrt(rijsq) |
527 |
|
|
|
528 |
|
|
#ifdef IS_MPI |
529 |
|
|
|
530 |
|
|
me_i = atid_row(i) |
531 |
|
|
me_j = atid_col(j) |
532 |
|
|
|
533 |
|
|
#else |
534 |
|
|
|
535 |
|
|
me_i = atid(i) |
536 |
|
|
me_j = atid(j) |
537 |
|
|
|
538 |
|
|
#endif |
539 |
|
|
|
540 |
|
|
if (FF_uses_LJ .and. SimUsesLJ()) then |
541 |
|
|
call getElementProperty(atypes, me_i, "is_LJ", is_LJ_i) |
542 |
|
|
call getElementProperty(atypes, me_j, "is_LJ", is_LJ_j) |
543 |
|
|
|
544 |
|
|
if ( is_LJ_i .and. is_LJ_j ) & |
545 |
|
|
call do_lj_pair(i, j, d, r, rijsq, pot, f, do_pot, do_stress) |
546 |
|
|
endif |
547 |
|
|
|
548 |
|
|
if (FF_uses_dipoles .and. SimUsesDipoles()) then |
549 |
|
|
call getElementProperty(atypes, me_i, "is_DP", is_DP_i) |
550 |
|
|
call getElementProperty(atypes, me_j, "is_DP", is_DP_j) |
551 |
|
|
|
552 |
|
|
if ( is_DP_i .and. is_DP_j ) then |
553 |
|
|
|
554 |
gezelter |
462 |
call do_dipole_pair(i, j, d, r, rijsq, pot, u_l, f, t, & |
555 |
mmeineke |
377 |
do_pot, do_stress) |
556 |
|
|
if (FF_uses_RF .and. SimUsesRF()) then |
557 |
|
|
call accumulate_rf(i, j, r, u_l) |
558 |
|
|
call rf_correct_forces(i, j, d, r, u_l, f, do_stress) |
559 |
|
|
endif |
560 |
|
|
|
561 |
|
|
endif |
562 |
|
|
endif |
563 |
|
|
|
564 |
|
|
if (FF_uses_Sticky .and. SimUsesSticky()) then |
565 |
|
|
|
566 |
|
|
call getElementProperty(atypes, me_i, "is_Sticky", is_Sticky_i) |
567 |
|
|
call getElementProperty(atypes, me_j, "is_Sticky", is_Sticky_j) |
568 |
chuckv |
388 |
|
569 |
mmeineke |
377 |
if ( is_Sticky_i .and. is_Sticky_j ) then |
570 |
|
|
call do_sticky_pair(i, j, d, r, rijsq, A, pot, f, t, & |
571 |
|
|
do_pot, do_stress) |
572 |
|
|
endif |
573 |
|
|
endif |
574 |
|
|
|
575 |
|
|
|
576 |
|
|
if (FF_uses_GB .and. SimUsesGB()) then |
577 |
|
|
|
578 |
|
|
call getElementProperty(atypes, me_i, "is_GB", is_GB_i) |
579 |
|
|
call getElementProperty(atypes, me_j, "is_GB", is_GB_j) |
580 |
|
|
|
581 |
|
|
if ( is_GB_i .and. is_GB_j ) then |
582 |
|
|
call do_gb_pair(i, j, d, r, rijsq, u_l, pot, f, t, & |
583 |
|
|
do_pot, do_stress) |
584 |
|
|
endif |
585 |
|
|
endif |
586 |
|
|
|
587 |
|
|
end subroutine do_pair |
588 |
|
|
|
589 |
|
|
|
590 |
|
|
subroutine get_interatomic_vector(q_i, q_j, d, r_sq) |
591 |
|
|
|
592 |
|
|
real (kind = dp), dimension(3) :: q_i |
593 |
|
|
real (kind = dp), dimension(3) :: q_j |
594 |
|
|
real ( kind = dp ), intent(out) :: r_sq |
595 |
|
|
real( kind = dp ) :: d(3) |
596 |
|
|
real( kind = dp ) :: d_old(3) |
597 |
chuckv |
482 |
d(1:3) = q_j(1:3) - q_i(1:3) |
598 |
mmeineke |
377 |
d_old = d |
599 |
|
|
! Wrap back into periodic box if necessary |
600 |
|
|
if ( SimUsesPBC() ) then |
601 |
mmeineke |
393 |
|
602 |
mmeineke |
377 |
d(1:3) = d(1:3) - box(1:3) * sign(1.0_dp,d(1:3)) * & |
603 |
|
|
int(abs(d(1:3)/box(1:3)) + 0.5_dp) |
604 |
mmeineke |
393 |
|
605 |
mmeineke |
377 |
endif |
606 |
|
|
r_sq = dot_product(d,d) |
607 |
|
|
|
608 |
|
|
end subroutine get_interatomic_vector |
609 |
|
|
|
610 |
|
|
subroutine check_initialization(error) |
611 |
|
|
integer, intent(out) :: error |
612 |
|
|
|
613 |
|
|
error = 0 |
614 |
|
|
! Make sure we are properly initialized. |
615 |
|
|
if (.not. do_forces_initialized) then |
616 |
|
|
error = -1 |
617 |
|
|
return |
618 |
|
|
endif |
619 |
|
|
|
620 |
|
|
#ifdef IS_MPI |
621 |
|
|
if (.not. isMPISimSet()) then |
622 |
|
|
write(default_error,*) "ERROR: mpiSimulation has not been initialized!" |
623 |
|
|
error = -1 |
624 |
|
|
return |
625 |
|
|
endif |
626 |
|
|
#endif |
627 |
|
|
|
628 |
|
|
return |
629 |
|
|
end subroutine check_initialization |
630 |
|
|
|
631 |
|
|
|
632 |
|
|
subroutine zero_work_arrays() |
633 |
|
|
|
634 |
|
|
#ifdef IS_MPI |
635 |
|
|
|
636 |
|
|
q_Row = 0.0_dp |
637 |
|
|
q_Col = 0.0_dp |
638 |
|
|
|
639 |
|
|
u_l_Row = 0.0_dp |
640 |
|
|
u_l_Col = 0.0_dp |
641 |
|
|
|
642 |
|
|
A_Row = 0.0_dp |
643 |
|
|
A_Col = 0.0_dp |
644 |
|
|
|
645 |
|
|
f_Row = 0.0_dp |
646 |
|
|
f_Col = 0.0_dp |
647 |
|
|
f_Temp = 0.0_dp |
648 |
|
|
|
649 |
|
|
t_Row = 0.0_dp |
650 |
|
|
t_Col = 0.0_dp |
651 |
|
|
t_Temp = 0.0_dp |
652 |
|
|
|
653 |
|
|
pot_Row = 0.0_dp |
654 |
|
|
pot_Col = 0.0_dp |
655 |
|
|
pot_Temp = 0.0_dp |
656 |
|
|
|
657 |
|
|
rf_Row = 0.0_dp |
658 |
|
|
rf_Col = 0.0_dp |
659 |
|
|
rf_Temp = 0.0_dp |
660 |
|
|
|
661 |
|
|
#endif |
662 |
|
|
|
663 |
|
|
rf = 0.0_dp |
664 |
|
|
tau_Temp = 0.0_dp |
665 |
|
|
virial_Temp = 0.0_dp |
666 |
|
|
end subroutine zero_work_arrays |
667 |
|
|
|
668 |
|
|
function skipThisPair(atom1, atom2) result(skip_it) |
669 |
|
|
integer, intent(in) :: atom1 |
670 |
|
|
integer, intent(in), optional :: atom2 |
671 |
|
|
logical :: skip_it |
672 |
|
|
integer :: unique_id_1, unique_id_2 |
673 |
chuckv |
388 |
integer :: me_i,me_j |
674 |
mmeineke |
377 |
integer :: i |
675 |
|
|
|
676 |
|
|
skip_it = .false. |
677 |
|
|
|
678 |
|
|
!! there are a number of reasons to skip a pair or a particle |
679 |
|
|
!! mostly we do this to exclude atoms who are involved in short |
680 |
|
|
!! range interactions (bonds, bends, torsions), but we also need |
681 |
|
|
!! to exclude some overcounted interactions that result from |
682 |
|
|
!! the parallel decomposition |
683 |
|
|
|
684 |
|
|
#ifdef IS_MPI |
685 |
|
|
!! in MPI, we have to look up the unique IDs for each atom |
686 |
|
|
unique_id_1 = tagRow(atom1) |
687 |
|
|
#else |
688 |
|
|
!! in the normal loop, the atom numbers are unique |
689 |
|
|
unique_id_1 = atom1 |
690 |
|
|
#endif |
691 |
chuckv |
388 |
|
692 |
mmeineke |
377 |
!! We were called with only one atom, so just check the global exclude |
693 |
|
|
!! list for this atom |
694 |
|
|
if (.not. present(atom2)) then |
695 |
|
|
do i = 1, nExcludes_global |
696 |
|
|
if (excludesGlobal(i) == unique_id_1) then |
697 |
|
|
skip_it = .true. |
698 |
|
|
return |
699 |
|
|
end if |
700 |
|
|
end do |
701 |
|
|
return |
702 |
|
|
end if |
703 |
|
|
|
704 |
|
|
#ifdef IS_MPI |
705 |
|
|
unique_id_2 = tagColumn(atom2) |
706 |
|
|
#else |
707 |
|
|
unique_id_2 = atom2 |
708 |
|
|
#endif |
709 |
chuckv |
441 |
|
710 |
mmeineke |
377 |
#ifdef IS_MPI |
711 |
|
|
!! this situation should only arise in MPI simulations |
712 |
|
|
if (unique_id_1 == unique_id_2) then |
713 |
|
|
skip_it = .true. |
714 |
|
|
return |
715 |
|
|
end if |
716 |
|
|
|
717 |
|
|
!! this prevents us from doing the pair on multiple processors |
718 |
|
|
if (unique_id_1 < unique_id_2) then |
719 |
chuckv |
441 |
if (mod(unique_id_1 + unique_id_2,2) == 0) then |
720 |
|
|
skip_it = .true. |
721 |
|
|
return |
722 |
|
|
endif |
723 |
mmeineke |
377 |
else |
724 |
chuckv |
441 |
if (mod(unique_id_1 + unique_id_2,2) == 1) then |
725 |
|
|
skip_it = .true. |
726 |
|
|
return |
727 |
|
|
endif |
728 |
mmeineke |
377 |
endif |
729 |
|
|
#endif |
730 |
chuckv |
441 |
|
731 |
mmeineke |
377 |
!! the rest of these situations can happen in all simulations: |
732 |
|
|
do i = 1, nExcludes_global |
733 |
|
|
if ((excludesGlobal(i) == unique_id_1) .or. & |
734 |
|
|
(excludesGlobal(i) == unique_id_2)) then |
735 |
|
|
skip_it = .true. |
736 |
|
|
return |
737 |
|
|
endif |
738 |
|
|
enddo |
739 |
chuckv |
441 |
|
740 |
mmeineke |
377 |
do i = 1, nExcludes_local |
741 |
|
|
if (excludesLocal(1,i) == unique_id_1) then |
742 |
|
|
if (excludesLocal(2,i) == unique_id_2) then |
743 |
|
|
skip_it = .true. |
744 |
|
|
return |
745 |
|
|
endif |
746 |
|
|
else |
747 |
|
|
if (excludesLocal(1,i) == unique_id_2) then |
748 |
|
|
if (excludesLocal(2,i) == unique_id_1) then |
749 |
|
|
skip_it = .true. |
750 |
|
|
return |
751 |
|
|
endif |
752 |
|
|
endif |
753 |
|
|
endif |
754 |
|
|
end do |
755 |
|
|
|
756 |
|
|
return |
757 |
|
|
end function skipThisPair |
758 |
|
|
|
759 |
|
|
function FF_UsesDirectionalAtoms() result(doesit) |
760 |
|
|
logical :: doesit |
761 |
|
|
doesit = FF_uses_dipoles .or. FF_uses_sticky .or. & |
762 |
|
|
FF_uses_GB .or. FF_uses_RF |
763 |
|
|
end function FF_UsesDirectionalAtoms |
764 |
|
|
|
765 |
|
|
function FF_RequiresPrepairCalc() result(doesit) |
766 |
|
|
logical :: doesit |
767 |
|
|
doesit = FF_uses_EAM |
768 |
|
|
end function FF_RequiresPrepairCalc |
769 |
|
|
|
770 |
|
|
function FF_RequiresPostpairCalc() result(doesit) |
771 |
|
|
logical :: doesit |
772 |
|
|
doesit = FF_uses_RF |
773 |
|
|
end function FF_RequiresPostpairCalc |
774 |
|
|
|
775 |
|
|
end module do_Forces |