4 |
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5 |
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!! @author Charles F. Vardeman II |
6 |
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!! @author Matthew Meineke |
7 |
< |
!! @version $Id: do_Forces.F90,v 1.5 2003-03-31 21:50:59 chuckv Exp $, $Date: 2003-03-31 21:50:59 $, $Name: not supported by cvs2svn $, $Revision: 1.5 $ |
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!! @version $Id: do_Forces.F90,v 1.40 2003-12-19 20:36:35 mmeineke Exp $, $Date: 2003-12-19 20:36:35 $, $Name: not supported by cvs2svn $, $Revision: 1.40 $ |
8 |
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module do_Forces |
10 |
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use force_globals |
17 |
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use dipole_dipole |
18 |
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use reaction_field |
19 |
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use gb_pair |
20 |
+ |
use vector_class |
21 |
+ |
use eam |
22 |
+ |
use status |
23 |
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#ifdef IS_MPI |
24 |
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use mpiSimulation |
25 |
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#endif |
30 |
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#define __FORTRAN90 |
31 |
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#include "fForceField.h" |
32 |
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|
33 |
< |
logical, save :: do_forces_initialized = .false. |
33 |
> |
logical, save :: do_forces_initialized = .false., haveRlist = .false. |
34 |
> |
logical, save :: havePolicies = .false. |
35 |
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logical, save :: FF_uses_LJ |
36 |
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logical, save :: FF_uses_sticky |
37 |
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logical, save :: FF_uses_dipoles |
39 |
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logical, save :: FF_uses_GB |
40 |
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logical, save :: FF_uses_EAM |
41 |
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|
42 |
+ |
real(kind=dp), save :: rlist, rlistsq |
43 |
+ |
|
44 |
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public :: init_FF |
45 |
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public :: do_force_loop |
46 |
+ |
public :: setRlistDF |
47 |
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|
48 |
+ |
#ifdef PROFILE |
49 |
+ |
public :: getforcetime |
50 |
+ |
real, save :: forceTime = 0 |
51 |
+ |
real :: forceTimeInitial, forceTimeFinal |
52 |
+ |
integer :: nLoops |
53 |
+ |
#endif |
54 |
+ |
|
55 |
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contains |
56 |
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|
57 |
+ |
subroutine setRlistDF( this_rlist ) |
58 |
+ |
|
59 |
+ |
real(kind=dp) :: this_rlist |
60 |
+ |
|
61 |
+ |
rlist = this_rlist |
62 |
+ |
rlistsq = rlist * rlist |
63 |
+ |
|
64 |
+ |
haveRlist = .true. |
65 |
+ |
if( havePolicies ) do_forces_initialized = .true. |
66 |
+ |
|
67 |
+ |
end subroutine setRlistDF |
68 |
+ |
|
69 |
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subroutine init_FF(LJMIXPOLICY, use_RF_c, thisStat) |
70 |
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|
71 |
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integer, intent(in) :: LJMIXPOLICY |
113 |
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!! check to make sure the FF_uses_RF setting makes sense |
114 |
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|
115 |
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if (FF_uses_dipoles) then |
90 |
– |
rrf = getRrf() |
91 |
– |
rt = getRt() |
92 |
– |
call initialize_dipole(rrf, rt) |
116 |
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if (FF_uses_RF) then |
117 |
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dielect = getDielect() |
118 |
< |
call initialize_rf(rrf, rt, dielect) |
118 |
> |
call initialize_rf(dielect) |
119 |
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endif |
120 |
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else |
121 |
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if (FF_uses_RF) then |
123 |
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thisStat = -1 |
124 |
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return |
125 |
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endif |
126 |
< |
endif |
126 |
> |
endif |
127 |
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|
128 |
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if (FF_uses_LJ) then |
129 |
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|
107 |
– |
call getRcut(rcut) |
108 |
– |
|
130 |
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select case (LJMIXPOLICY) |
131 |
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case (LB_MIXING_RULE) |
132 |
< |
call init_lj_FF(LB_MIXING_RULE, rcut, my_status) |
132 |
> |
call init_lj_FF(LB_MIXING_RULE, my_status) |
133 |
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case (EXPLICIT_MIXING_RULE) |
134 |
< |
call init_lj_FF(EXPLICIT_MIXING_RULE, rcut, my_status) |
134 |
> |
call init_lj_FF(EXPLICIT_MIXING_RULE, my_status) |
135 |
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case default |
136 |
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write(default_error,*) 'unknown LJ Mixing Policy!' |
137 |
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thisStat = -1 |
150 |
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return |
151 |
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end if |
152 |
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endif |
153 |
+ |
|
154 |
+ |
|
155 |
+ |
if (FF_uses_EAM) then |
156 |
+ |
call init_EAM_FF(my_status) |
157 |
+ |
if (my_status /= 0) then |
158 |
+ |
write(*,*) "init_EAM_FF returned a bad status" |
159 |
+ |
thisStat = -1 |
160 |
+ |
return |
161 |
+ |
end if |
162 |
+ |
endif |
163 |
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|
164 |
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|
165 |
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|
166 |
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if (FF_uses_GB) then |
167 |
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call check_gb_pair_FF(my_status) |
173 |
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|
174 |
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if (FF_uses_GB .and. FF_uses_LJ) then |
175 |
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endif |
176 |
+ |
if (.not. do_forces_initialized) then |
177 |
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!! Create neighbor lists |
178 |
+ |
call expandNeighborList(getNlocal(), my_status) |
179 |
+ |
if (my_Status /= 0) then |
180 |
+ |
write(default_error,*) "SimSetup: ExpandNeighborList returned error." |
181 |
+ |
thisStat = -1 |
182 |
+ |
return |
183 |
+ |
endif |
184 |
+ |
endif |
185 |
+ |
|
186 |
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|
187 |
+ |
havePolicies = .true. |
188 |
+ |
if( haveRlist ) do_forces_initialized = .true. |
189 |
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|
145 |
– |
do_forces_initialized = .true. |
146 |
– |
|
190 |
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end subroutine init_FF |
191 |
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|
192 |
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|
210 |
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logical ( kind = 2) :: do_pot_c, do_stress_c |
211 |
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logical :: do_pot |
212 |
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logical :: do_stress |
213 |
< |
#ifdef IS_MPI |
213 |
> |
#ifdef IS_MPI |
214 |
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real( kind = DP ) :: pot_local |
215 |
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integer :: nrow |
216 |
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integer :: ncol |
217 |
+ |
integer :: nprocs |
218 |
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#endif |
219 |
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integer :: nlocal |
220 |
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integer :: natoms |
221 |
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logical :: update_nlist |
222 |
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integer :: i, j, jbeg, jend, jnab |
223 |
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integer :: nlist |
224 |
< |
real( kind = DP ) :: rijsq, rlistsq, rcutsq, rlist, rcut |
224 |
> |
real( kind = DP ) :: rijsq |
225 |
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real(kind=dp),dimension(3) :: d |
226 |
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real(kind=dp) :: rfpot, mu_i, virial |
227 |
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integer :: me_i |
230 |
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integer :: listerror, error |
231 |
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integer :: localError |
232 |
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|
233 |
+ |
real(kind=dp) :: listSkin = 1.0 |
234 |
+ |
|
235 |
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!! initialize local variables |
236 |
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|
237 |
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#ifdef IS_MPI |
238 |
+ |
pot_local = 0.0_dp |
239 |
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nlocal = getNlocal() |
240 |
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nrow = getNrow(plan_row) |
241 |
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ncol = getNcol(plan_col) |
244 |
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natoms = nlocal |
245 |
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#endif |
246 |
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|
200 |
– |
call getRcut(rcut,rc2=rcutsq) |
201 |
– |
call getRlist(rlist,rlistsq) |
202 |
– |
|
247 |
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call check_initialization(localError) |
248 |
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if ( localError .ne. 0 ) then |
249 |
+ |
call handleError("do_force_loop","Not Initialized") |
250 |
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error = -1 |
251 |
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return |
252 |
|
end if |
255 |
|
do_pot = do_pot_c |
256 |
|
do_stress = do_stress_c |
257 |
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|
258 |
+ |
|
259 |
|
! Gather all information needed by all force loops: |
260 |
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|
261 |
|
#ifdef IS_MPI |
272 |
|
endif |
273 |
|
|
274 |
|
#endif |
275 |
< |
|
275 |
> |
|
276 |
> |
!! Begin force loop timing: |
277 |
> |
#ifdef PROFILE |
278 |
> |
call cpu_time(forceTimeInitial) |
279 |
> |
nloops = nloops + 1 |
280 |
> |
#endif |
281 |
> |
|
282 |
|
if (FF_RequiresPrepairCalc() .and. SimRequiresPrepairCalc()) then |
283 |
|
!! See if we need to update neighbor lists |
284 |
< |
call checkNeighborList(nlocal, q, rcut, rlist, update_nlist) |
284 |
> |
call checkNeighborList(nlocal, q, listSkin, update_nlist) |
285 |
|
!! if_mpi_gather_stuff_for_prepair |
286 |
|
!! do_prepair_loop_if_needed |
287 |
|
!! if_mpi_scatter_stuff_from_prepair |
288 |
|
!! if_mpi_gather_stuff_from_prepair_to_main_loop |
289 |
< |
else |
290 |
< |
!! See if we need to update neighbor lists |
291 |
< |
call checkNeighborList(nlocal, q, rcut, rlist, update_nlist) |
289 |
> |
|
290 |
> |
!--------------------PREFORCE LOOP----------->>>>>>>>>>>>>>>>>>>>>>>>>>> |
291 |
> |
#ifdef IS_MPI |
292 |
> |
|
293 |
> |
if (update_nlist) then |
294 |
> |
|
295 |
> |
!! save current configuration, construct neighbor list, |
296 |
> |
!! and calculate forces |
297 |
> |
call saveNeighborList(nlocal, q) |
298 |
> |
|
299 |
> |
neighborListSize = size(list) |
300 |
> |
nlist = 0 |
301 |
> |
|
302 |
> |
do i = 1, nrow |
303 |
> |
point(i) = nlist + 1 |
304 |
> |
|
305 |
> |
prepair_inner: do j = 1, ncol |
306 |
> |
|
307 |
> |
if (skipThisPair(i,j)) cycle prepair_inner |
308 |
> |
|
309 |
> |
call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) |
310 |
> |
|
311 |
> |
if (rijsq < rlistsq) then |
312 |
> |
|
313 |
> |
nlist = nlist + 1 |
314 |
> |
|
315 |
> |
if (nlist > neighborListSize) then |
316 |
> |
call expandNeighborList(nlocal, listerror) |
317 |
> |
if (listerror /= 0) then |
318 |
> |
error = -1 |
319 |
> |
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
320 |
> |
return |
321 |
> |
end if |
322 |
> |
neighborListSize = size(list) |
323 |
> |
endif |
324 |
> |
|
325 |
> |
list(nlist) = j |
326 |
> |
call do_prepair(i, j, rijsq, d, do_pot, do_stress, u_l, A, f, t, pot_local) |
327 |
> |
endif |
328 |
> |
enddo prepair_inner |
329 |
> |
enddo |
330 |
> |
|
331 |
> |
point(nrow + 1) = nlist + 1 |
332 |
> |
|
333 |
> |
else !! (of update_check) |
334 |
> |
|
335 |
> |
! use the list to find the neighbors |
336 |
> |
do i = 1, nrow |
337 |
> |
JBEG = POINT(i) |
338 |
> |
JEND = POINT(i+1) - 1 |
339 |
> |
! check thiat molecule i has neighbors |
340 |
> |
if (jbeg .le. jend) then |
341 |
> |
|
342 |
> |
do jnab = jbeg, jend |
343 |
> |
j = list(jnab) |
344 |
> |
|
345 |
> |
call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) |
346 |
> |
call do_prepair(i, j, rijsq, d, do_pot, do_stress, & |
347 |
> |
u_l, A, f, t, pot_local) |
348 |
> |
|
349 |
> |
enddo |
350 |
> |
endif |
351 |
> |
enddo |
352 |
|
endif |
353 |
|
|
354 |
< |
#ifdef IS_MPI |
354 |
> |
#else |
355 |
|
|
356 |
|
if (update_nlist) then |
357 |
|
|
358 |
+ |
! save current configuration, contruct neighbor list, |
359 |
+ |
! and calculate forces |
360 |
+ |
call saveNeighborList(natoms, q) |
361 |
+ |
|
362 |
+ |
neighborListSize = size(list) |
363 |
+ |
|
364 |
+ |
nlist = 0 |
365 |
+ |
|
366 |
+ |
do i = 1, natoms-1 |
367 |
+ |
point(i) = nlist + 1 |
368 |
+ |
|
369 |
+ |
prepair_inner: do j = i+1, natoms |
370 |
+ |
|
371 |
+ |
if (skipThisPair(i,j)) cycle prepair_inner |
372 |
+ |
|
373 |
+ |
call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
374 |
+ |
|
375 |
+ |
|
376 |
+ |
if (rijsq < rlistsq) then |
377 |
+ |
|
378 |
+ |
|
379 |
+ |
nlist = nlist + 1 |
380 |
+ |
|
381 |
+ |
if (nlist > neighborListSize) then |
382 |
+ |
call expandNeighborList(natoms, listerror) |
383 |
+ |
if (listerror /= 0) then |
384 |
+ |
error = -1 |
385 |
+ |
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
386 |
+ |
return |
387 |
+ |
end if |
388 |
+ |
neighborListSize = size(list) |
389 |
+ |
endif |
390 |
+ |
|
391 |
+ |
list(nlist) = j |
392 |
+ |
|
393 |
+ |
call do_prepair(i, j, rijsq, d, do_pot, do_stress, & |
394 |
+ |
u_l, A, f, t, pot) |
395 |
+ |
|
396 |
+ |
endif |
397 |
+ |
enddo prepair_inner |
398 |
+ |
enddo |
399 |
+ |
|
400 |
+ |
point(natoms) = nlist + 1 |
401 |
+ |
|
402 |
+ |
else !! (update) |
403 |
+ |
|
404 |
+ |
! use the list to find the neighbors |
405 |
+ |
do i = 1, natoms-1 |
406 |
+ |
JBEG = POINT(i) |
407 |
+ |
JEND = POINT(i+1) - 1 |
408 |
+ |
! check thiat molecule i has neighbors |
409 |
+ |
if (jbeg .le. jend) then |
410 |
+ |
|
411 |
+ |
do jnab = jbeg, jend |
412 |
+ |
j = list(jnab) |
413 |
+ |
|
414 |
+ |
call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
415 |
+ |
call do_prepair(i, j, rijsq, d, do_pot, do_stress, & |
416 |
+ |
u_l, A, f, t, pot) |
417 |
+ |
|
418 |
+ |
enddo |
419 |
+ |
endif |
420 |
+ |
enddo |
421 |
+ |
endif |
422 |
+ |
#endif |
423 |
+ |
!! Do rest of preforce calculations |
424 |
+ |
!! do necessary preforce calculations |
425 |
+ |
call do_preforce(nlocal,pot) |
426 |
+ |
! we have already updated the neighbor list set it to false... |
427 |
+ |
update_nlist = .false. |
428 |
+ |
else |
429 |
+ |
!! See if we need to update neighbor lists for non pre-pair |
430 |
+ |
call checkNeighborList(nlocal, q, listSkin, update_nlist) |
431 |
+ |
endif |
432 |
+ |
|
433 |
+ |
|
434 |
+ |
|
435 |
+ |
|
436 |
+ |
|
437 |
+ |
!---------------------------------MAIN Pair LOOP->>>>>>>>>>>>>>>>>>>>>>>>>>>> |
438 |
+ |
|
439 |
+ |
|
440 |
+ |
|
441 |
+ |
|
442 |
+ |
|
443 |
+ |
#ifdef IS_MPI |
444 |
+ |
|
445 |
+ |
if (update_nlist) then |
446 |
|
!! save current configuration, construct neighbor list, |
447 |
|
!! and calculate forces |
448 |
< |
call saveNeighborList(q) |
448 |
> |
call saveNeighborList(nlocal, q) |
449 |
|
|
450 |
|
neighborListSize = size(list) |
451 |
|
nlist = 0 |
459 |
|
|
460 |
|
call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) |
461 |
|
|
462 |
< |
if (rijsq < rlistsq) then |
462 |
> |
if (rijsq < rlistsq) then |
463 |
|
|
464 |
|
nlist = nlist + 1 |
465 |
|
|
475 |
|
|
476 |
|
list(nlist) = j |
477 |
|
|
478 |
< |
if (rijsq < rcutsq) then |
479 |
< |
call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
480 |
< |
u_l, A, f, t,pot) |
281 |
< |
endif |
478 |
> |
call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
479 |
> |
u_l, A, f, t, pot_local) |
480 |
> |
|
481 |
|
endif |
482 |
|
enddo inner |
483 |
|
enddo |
498 |
|
|
499 |
|
call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) |
500 |
|
call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
501 |
< |
u_l, A, f, t,pot) |
501 |
> |
u_l, A, f, t, pot_local) |
502 |
|
|
503 |
|
enddo |
504 |
|
endif |
508 |
|
#else |
509 |
|
|
510 |
|
if (update_nlist) then |
511 |
< |
|
511 |
> |
|
512 |
|
! save current configuration, contruct neighbor list, |
513 |
|
! and calculate forces |
514 |
< |
call saveNeighborList(q) |
514 |
> |
call saveNeighborList(natoms, q) |
515 |
|
|
516 |
|
neighborListSize = size(list) |
517 |
|
|
527 |
|
call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
528 |
|
|
529 |
|
|
530 |
< |
if (rijsq < rlistsq) then |
530 |
> |
if (rijsq < rlistsq) then |
531 |
|
|
532 |
|
nlist = nlist + 1 |
533 |
|
|
543 |
|
|
544 |
|
list(nlist) = j |
545 |
|
|
546 |
< |
if (rijsq < rcutsq) then |
547 |
< |
call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
548 |
< |
u_l, A, f, t,pot) |
350 |
< |
endif |
546 |
> |
call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
547 |
> |
u_l, A, f, t, pot) |
548 |
> |
|
549 |
|
endif |
550 |
|
enddo inner |
551 |
|
enddo |
566 |
|
|
567 |
|
call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
568 |
|
call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
569 |
< |
u_l, A, f, t,pot) |
569 |
> |
u_l, A, f, t, pot) |
570 |
|
|
571 |
|
enddo |
572 |
|
endif |
576 |
|
#endif |
577 |
|
|
578 |
|
! phew, done with main loop. |
579 |
< |
|
579 |
> |
|
580 |
> |
!! Do timing |
581 |
> |
#ifdef PROFILE |
582 |
> |
call cpu_time(forceTimeFinal) |
583 |
> |
forceTime = forceTime + forceTimeFinal - forceTimeInitial |
584 |
> |
#endif |
585 |
> |
|
586 |
> |
|
587 |
|
#ifdef IS_MPI |
588 |
|
!!distribute forces |
589 |
|
|
616 |
|
if (do_pot) then |
617 |
|
! scatter/gather pot_row into the members of my column |
618 |
|
call scatter(pot_Row, pot_Temp, plan_row) |
619 |
< |
|
619 |
> |
|
620 |
|
! scatter/gather pot_local into all other procs |
621 |
|
! add resultant to get total pot |
622 |
|
do i = 1, nlocal |
623 |
|
pot_local = pot_local + pot_Temp(i) |
624 |
|
enddo |
625 |
+ |
|
626 |
+ |
pot_Temp = 0.0_DP |
627 |
|
|
421 |
– |
pot_Temp = 0.0_DP |
422 |
– |
|
628 |
|
call scatter(pot_Col, pot_Temp, plan_col) |
629 |
|
do i = 1, nlocal |
630 |
|
pot_local = pot_local + pot_Temp(i) |
631 |
|
enddo |
632 |
< |
|
632 |
> |
|
633 |
|
endif |
634 |
|
#endif |
635 |
|
|
677 |
|
#ifdef IS_MPI |
678 |
|
|
679 |
|
if (do_pot) then |
680 |
< |
write(*,*) "Fortran is on pot:, pot, pot_local ", pot,pot_local |
476 |
< |
pot = pot_local |
680 |
> |
pot = pot + pot_local |
681 |
|
!! we assume the c code will do the allreduce to get the total potential |
682 |
|
!! we could do it right here if we needed to... |
683 |
|
endif |
684 |
|
|
685 |
|
if (do_stress) then |
686 |
< |
call mpi_allreduce(tau, tau_Temp,9,mpi_double_precision,mpi_sum, & |
686 |
> |
call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, & |
687 |
|
mpi_comm_world,mpi_err) |
688 |
< |
call mpi_allreduce(virial, virial_Temp,1,mpi_double_precision,mpi_sum, & |
688 |
> |
call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, & |
689 |
|
mpi_comm_world,mpi_err) |
690 |
|
endif |
691 |
|
|
695 |
|
tau = tau_Temp |
696 |
|
virial = virial_Temp |
697 |
|
endif |
698 |
< |
|
698 |
> |
|
699 |
|
#endif |
700 |
|
|
701 |
+ |
|
702 |
+ |
|
703 |
|
end subroutine do_force_loop |
704 |
|
|
705 |
< |
subroutine do_pair(i, j, rijsq, d, do_pot, do_stress, u_l, A, f, t,pot) |
705 |
> |
subroutine do_pair(i, j, rijsq, d, do_pot, do_stress, u_l, A, f, t, pot) |
706 |
|
|
707 |
|
real( kind = dp ) :: pot |
708 |
< |
real( kind = dp ), dimension(:,:) :: u_l |
709 |
< |
real (kind=dp), dimension(:,:) :: A |
710 |
< |
real (kind=dp), dimension(:,:) :: f |
711 |
< |
real (kind=dp), dimension(:,:) :: t |
708 |
> |
real( kind = dp ), dimension(3,getNlocal()) :: u_l |
709 |
> |
real (kind=dp), dimension(9,getNlocal()) :: A |
710 |
> |
real (kind=dp), dimension(3,getNlocal()) :: f |
711 |
> |
real (kind=dp), dimension(3,getNlocal()) :: t |
712 |
|
|
713 |
|
logical, intent(inout) :: do_pot, do_stress |
714 |
|
integer, intent(in) :: i, j |
718 |
|
logical :: is_LJ_i, is_LJ_j |
719 |
|
logical :: is_DP_i, is_DP_j |
720 |
|
logical :: is_GB_i, is_GB_j |
721 |
+ |
logical :: is_EAM_i,is_EAM_j |
722 |
|
logical :: is_Sticky_i, is_Sticky_j |
723 |
|
integer :: me_i, me_j |
724 |
|
|
725 |
|
r = sqrt(rijsq) |
726 |
|
|
727 |
|
#ifdef IS_MPI |
728 |
+ |
if (tagRow(i) .eq. tagColumn(j)) then |
729 |
+ |
write(0,*) 'do_pair is doing', i , j, tagRow(i), tagColumn(j) |
730 |
+ |
endif |
731 |
|
|
732 |
|
me_i = atid_row(i) |
733 |
|
me_j = atid_col(j) |
752 |
|
call getElementProperty(atypes, me_j, "is_DP", is_DP_j) |
753 |
|
|
754 |
|
if ( is_DP_i .and. is_DP_j ) then |
545 |
– |
|
755 |
|
call do_dipole_pair(i, j, d, r, rijsq, pot, u_l, f, t, & |
756 |
|
do_pot, do_stress) |
757 |
|
if (FF_uses_RF .and. SimUsesRF()) then |
776 |
|
|
777 |
|
if (FF_uses_GB .and. SimUsesGB()) then |
778 |
|
|
779 |
+ |
|
780 |
|
call getElementProperty(atypes, me_i, "is_GB", is_GB_i) |
781 |
|
call getElementProperty(atypes, me_j, "is_GB", is_GB_j) |
782 |
|
|
786 |
|
endif |
787 |
|
endif |
788 |
|
|
789 |
+ |
|
790 |
+ |
|
791 |
+ |
if (FF_uses_EAM .and. SimUsesEAM()) then |
792 |
+ |
call getElementProperty(atypes, me_i, "is_EAM", is_EAM_i) |
793 |
+ |
call getElementProperty(atypes, me_j, "is_EAM", is_EAM_j) |
794 |
+ |
|
795 |
+ |
if ( is_EAM_i .and. is_EAM_j ) & |
796 |
+ |
call do_eam_pair(i, j, d, r, rijsq, pot, f, do_pot, do_stress) |
797 |
+ |
endif |
798 |
+ |
|
799 |
+ |
|
800 |
+ |
|
801 |
+ |
|
802 |
|
end subroutine do_pair |
803 |
|
|
804 |
|
|
805 |
+ |
|
806 |
+ |
subroutine do_prepair(i, j, rijsq, d, do_pot, do_stress, u_l, A, f, t, pot) |
807 |
+ |
real( kind = dp ) :: pot |
808 |
+ |
real( kind = dp ), dimension(3,getNlocal()) :: u_l |
809 |
+ |
real (kind=dp), dimension(9,getNlocal()) :: A |
810 |
+ |
real (kind=dp), dimension(3,getNlocal()) :: f |
811 |
+ |
real (kind=dp), dimension(3,getNlocal()) :: t |
812 |
+ |
|
813 |
+ |
logical, intent(inout) :: do_pot, do_stress |
814 |
+ |
integer, intent(in) :: i, j |
815 |
+ |
real ( kind = dp ), intent(inout) :: rijsq |
816 |
+ |
real ( kind = dp ) :: r |
817 |
+ |
real ( kind = dp ), intent(inout) :: d(3) |
818 |
+ |
|
819 |
+ |
logical :: is_EAM_i, is_EAM_j |
820 |
+ |
|
821 |
+ |
integer :: me_i, me_j |
822 |
+ |
|
823 |
+ |
r = sqrt(rijsq) |
824 |
+ |
|
825 |
+ |
|
826 |
+ |
#ifdef IS_MPI |
827 |
+ |
if (tagRow(i) .eq. tagColumn(j)) then |
828 |
+ |
write(0,*) 'do_pair is doing', i , j, tagRow(i), tagColumn(j) |
829 |
+ |
endif |
830 |
+ |
|
831 |
+ |
me_i = atid_row(i) |
832 |
+ |
me_j = atid_col(j) |
833 |
+ |
|
834 |
+ |
#else |
835 |
+ |
|
836 |
+ |
me_i = atid(i) |
837 |
+ |
me_j = atid(j) |
838 |
+ |
|
839 |
+ |
#endif |
840 |
+ |
|
841 |
+ |
if (FF_uses_EAM .and. SimUsesEAM()) then |
842 |
+ |
call getElementProperty(atypes, me_i, "is_EAM", is_EAM_i) |
843 |
+ |
call getElementProperty(atypes, me_j, "is_EAM", is_EAM_j) |
844 |
+ |
|
845 |
+ |
if ( is_EAM_i .and. is_EAM_j ) & |
846 |
+ |
call calc_EAM_prepair_rho(i, j, d, r, rijsq ) |
847 |
+ |
endif |
848 |
+ |
|
849 |
+ |
end subroutine do_prepair |
850 |
+ |
|
851 |
+ |
|
852 |
+ |
|
853 |
+ |
|
854 |
+ |
subroutine do_preforce(nlocal,pot) |
855 |
+ |
integer :: nlocal |
856 |
+ |
real( kind = dp ) :: pot |
857 |
+ |
|
858 |
+ |
if (FF_uses_EAM .and. SimUsesEAM()) then |
859 |
+ |
call calc_EAM_preforce_Frho(nlocal,pot) |
860 |
+ |
endif |
861 |
+ |
|
862 |
+ |
|
863 |
+ |
end subroutine do_preforce |
864 |
+ |
|
865 |
+ |
|
866 |
|
subroutine get_interatomic_vector(q_i, q_j, d, r_sq) |
867 |
|
|
868 |
|
real (kind = dp), dimension(3) :: q_i |
869 |
|
real (kind = dp), dimension(3) :: q_j |
870 |
|
real ( kind = dp ), intent(out) :: r_sq |
871 |
< |
real( kind = dp ) :: d(3) |
872 |
< |
real( kind = dp ) :: d_old(3) |
873 |
< |
d(1:3) = q_i(1:3) - q_j(1:3) |
874 |
< |
d_old = d |
871 |
> |
real( kind = dp ) :: d(3), scaled(3) |
872 |
> |
integer i |
873 |
> |
|
874 |
> |
d(1:3) = q_j(1:3) - q_i(1:3) |
875 |
> |
|
876 |
|
! Wrap back into periodic box if necessary |
877 |
|
if ( SimUsesPBC() ) then |
878 |
|
|
879 |
< |
d(1:3) = d(1:3) - box(1:3) * sign(1.0_dp,d(1:3)) * & |
880 |
< |
int(abs(d(1:3)/box(1:3)) + 0.5_dp) |
879 |
> |
if( .not.boxIsOrthorhombic ) then |
880 |
> |
! calc the scaled coordinates. |
881 |
> |
|
882 |
> |
scaled = matmul(HmatInv, d) |
883 |
> |
|
884 |
> |
! wrap the scaled coordinates |
885 |
> |
|
886 |
> |
scaled = scaled - anint(scaled) |
887 |
> |
|
888 |
> |
|
889 |
> |
! calc the wrapped real coordinates from the wrapped scaled |
890 |
> |
! coordinates |
891 |
> |
|
892 |
> |
d = matmul(Hmat,scaled) |
893 |
> |
|
894 |
> |
else |
895 |
> |
! calc the scaled coordinates. |
896 |
> |
|
897 |
> |
do i = 1, 3 |
898 |
> |
scaled(i) = d(i) * HmatInv(i,i) |
899 |
> |
|
900 |
> |
! wrap the scaled coordinates |
901 |
> |
|
902 |
> |
scaled(i) = scaled(i) - anint(scaled(i)) |
903 |
> |
|
904 |
> |
! calc the wrapped real coordinates from the wrapped scaled |
905 |
> |
! coordinates |
906 |
> |
|
907 |
> |
d(i) = scaled(i)*Hmat(i,i) |
908 |
> |
enddo |
909 |
> |
endif |
910 |
|
|
911 |
|
endif |
912 |
+ |
|
913 |
|
r_sq = dot_product(d,d) |
914 |
< |
|
914 |
> |
|
915 |
|
end subroutine get_interatomic_vector |
916 |
< |
|
916 |
> |
|
917 |
|
subroutine check_initialization(error) |
918 |
|
integer, intent(out) :: error |
919 |
|
|
920 |
|
error = 0 |
921 |
|
! Make sure we are properly initialized. |
922 |
|
if (.not. do_forces_initialized) then |
923 |
+ |
write(*,*) "Forces not initialized" |
924 |
|
error = -1 |
925 |
|
return |
926 |
|
endif |
968 |
|
|
969 |
|
#endif |
970 |
|
|
971 |
+ |
|
972 |
+ |
if (FF_uses_EAM .and. SimUsesEAM()) then |
973 |
+ |
call clean_EAM() |
974 |
+ |
endif |
975 |
+ |
|
976 |
+ |
|
977 |
+ |
|
978 |
+ |
|
979 |
+ |
|
980 |
|
rf = 0.0_dp |
981 |
|
tau_Temp = 0.0_dp |
982 |
|
virial_Temp = 0.0_dp |
658 |
– |
|
983 |
|
end subroutine zero_work_arrays |
984 |
|
|
985 |
|
function skipThisPair(atom1, atom2) result(skip_it) |
1023 |
|
#else |
1024 |
|
unique_id_2 = atom2 |
1025 |
|
#endif |
1026 |
< |
|
1026 |
> |
|
1027 |
|
#ifdef IS_MPI |
1028 |
|
!! this situation should only arise in MPI simulations |
1029 |
|
if (unique_id_1 == unique_id_2) then |
1033 |
|
|
1034 |
|
!! this prevents us from doing the pair on multiple processors |
1035 |
|
if (unique_id_1 < unique_id_2) then |
1036 |
< |
if (mod(unique_id_1 + unique_id_2,2) == 0) skip_it = .true. |
1037 |
< |
return |
1036 |
> |
if (mod(unique_id_1 + unique_id_2,2) == 0) then |
1037 |
> |
skip_it = .true. |
1038 |
> |
return |
1039 |
> |
endif |
1040 |
|
else |
1041 |
< |
if (mod(unique_id_1 + unique_id_2,2) == 1) skip_it = .true. |
1042 |
< |
return |
1041 |
> |
if (mod(unique_id_1 + unique_id_2,2) == 1) then |
1042 |
> |
skip_it = .true. |
1043 |
> |
return |
1044 |
> |
endif |
1045 |
|
endif |
1046 |
|
#endif |
1047 |
< |
|
1047 |
> |
|
1048 |
|
!! the rest of these situations can happen in all simulations: |
1049 |
|
do i = 1, nExcludes_global |
1050 |
|
if ((excludesGlobal(i) == unique_id_1) .or. & |
1053 |
|
return |
1054 |
|
endif |
1055 |
|
enddo |
1056 |
< |
|
1056 |
> |
|
1057 |
|
do i = 1, nExcludes_local |
1058 |
|
if (excludesLocal(1,i) == unique_id_1) then |
1059 |
|
if (excludesLocal(2,i) == unique_id_2) then |
1089 |
|
doesit = FF_uses_RF |
1090 |
|
end function FF_RequiresPostpairCalc |
1091 |
|
|
1092 |
+ |
#ifdef PROFILE |
1093 |
+ |
function getforcetime() result(totalforcetime) |
1094 |
+ |
real(kind=dp) :: totalforcetime |
1095 |
+ |
totalforcetime = forcetime |
1096 |
+ |
end function getforcetime |
1097 |
+ |
#endif |
1098 |
+ |
|
1099 |
+ |
!! This cleans componets of force arrays belonging only to fortran |
1100 |
+ |
|
1101 |
|
end module do_Forces |