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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 1.36 2003-10-30 18:59:20 gezelter Exp $, $Date: 2003-10-30 18:59:20 $, $Name: not supported by cvs2svn $, $Revision: 1.36 $ |
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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 |
+ |
real(kind = dp) :: forceTime |
50 |
+ |
real(kind = dp) :: forceTimeInitial, forceTimeFinal |
51 |
+ |
real(kind = dp) :: globalForceTime |
52 |
+ |
real(kind = dp) :: maxForceTime |
53 |
+ |
integer, save :: nloops = 0 |
54 |
+ |
#endif |
55 |
+ |
|
56 |
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contains |
57 |
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|
58 |
+ |
subroutine setRlistDF( this_rlist ) |
59 |
+ |
|
60 |
+ |
real(kind=dp) :: this_rlist |
61 |
+ |
|
62 |
+ |
rlist = this_rlist |
63 |
+ |
rlistsq = rlist * rlist |
64 |
+ |
|
65 |
+ |
haveRlist = .true. |
66 |
+ |
if( havePolicies ) do_forces_initialized = .true. |
67 |
+ |
|
68 |
+ |
end subroutine setRlistDF |
69 |
+ |
|
70 |
|
subroutine init_FF(LJMIXPOLICY, use_RF_c, thisStat) |
71 |
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|
72 |
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integer, intent(in) :: LJMIXPOLICY |
114 |
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!! check to make sure the FF_uses_RF setting makes sense |
115 |
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|
116 |
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if (FF_uses_dipoles) then |
90 |
– |
rrf = getRrf() |
91 |
– |
rt = getRt() |
92 |
– |
call initialize_dipole(rrf, rt) |
117 |
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if (FF_uses_RF) then |
118 |
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dielect = getDielect() |
119 |
< |
call initialize_rf(rrf, rt, dielect) |
119 |
> |
call initialize_rf(dielect) |
120 |
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endif |
121 |
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else |
122 |
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if (FF_uses_RF) then |
124 |
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thisStat = -1 |
125 |
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return |
126 |
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endif |
127 |
< |
endif |
127 |
> |
endif |
128 |
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|
129 |
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if (FF_uses_LJ) then |
130 |
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|
107 |
– |
call getRcut(rcut) |
108 |
– |
|
131 |
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select case (LJMIXPOLICY) |
132 |
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case (LB_MIXING_RULE) |
133 |
< |
call init_lj_FF(LB_MIXING_RULE, rcut, my_status) |
133 |
> |
call init_lj_FF(LB_MIXING_RULE, my_status) |
134 |
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case (EXPLICIT_MIXING_RULE) |
135 |
< |
call init_lj_FF(EXPLICIT_MIXING_RULE, rcut, my_status) |
135 |
> |
call init_lj_FF(EXPLICIT_MIXING_RULE, my_status) |
136 |
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case default |
137 |
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write(default_error,*) 'unknown LJ Mixing Policy!' |
138 |
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thisStat = -1 |
151 |
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return |
152 |
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end if |
153 |
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endif |
154 |
+ |
|
155 |
+ |
|
156 |
+ |
if (FF_uses_EAM) then |
157 |
+ |
call init_EAM_FF(my_status) |
158 |
+ |
if (my_status /= 0) then |
159 |
+ |
write(*,*) "init_EAM_FF returned a bad status" |
160 |
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thisStat = -1 |
161 |
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return |
162 |
+ |
end if |
163 |
+ |
endif |
164 |
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|
165 |
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|
166 |
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|
167 |
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if (FF_uses_GB) then |
168 |
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call check_gb_pair_FF(my_status) |
173 |
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endif |
174 |
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|
175 |
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if (FF_uses_GB .and. FF_uses_LJ) then |
176 |
+ |
endif |
177 |
+ |
if (.not. do_forces_initialized) then |
178 |
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!! Create neighbor lists |
179 |
+ |
call expandNeighborList(getNlocal(), my_status) |
180 |
+ |
if (my_Status /= 0) then |
181 |
+ |
write(default_error,*) "SimSetup: ExpandNeighborList returned error." |
182 |
+ |
thisStat = -1 |
183 |
+ |
return |
184 |
+ |
endif |
185 |
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endif |
186 |
+ |
|
187 |
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|
188 |
+ |
havePolicies = .true. |
189 |
+ |
if( haveRlist ) do_forces_initialized = .true. |
190 |
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|
145 |
– |
do_forces_initialized = .true. |
146 |
– |
|
191 |
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end subroutine init_FF |
192 |
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|
193 |
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|
211 |
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logical ( kind = 2) :: do_pot_c, do_stress_c |
212 |
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logical :: do_pot |
213 |
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logical :: do_stress |
214 |
< |
#ifdef IS_MPI |
214 |
> |
#ifdef IS_MPI |
215 |
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real( kind = DP ) :: pot_local |
216 |
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integer :: nrow |
217 |
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integer :: ncol |
218 |
+ |
integer :: nprocs |
219 |
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#endif |
220 |
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integer :: nlocal |
221 |
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integer :: natoms |
222 |
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logical :: update_nlist |
223 |
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integer :: i, j, jbeg, jend, jnab |
224 |
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integer :: nlist |
225 |
< |
real( kind = DP ) :: rijsq, rlistsq, rcutsq, rlist, rcut |
225 |
> |
real( kind = DP ) :: rijsq |
226 |
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real(kind=dp),dimension(3) :: d |
227 |
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real(kind=dp) :: rfpot, mu_i, virial |
228 |
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integer :: me_i |
231 |
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integer :: listerror, error |
232 |
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integer :: localError |
233 |
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|
234 |
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real(kind=dp) :: listSkin = 1.0 |
235 |
+ |
|
236 |
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!! initialize local variables |
237 |
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|
238 |
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#ifdef IS_MPI |
239 |
+ |
pot_local = 0.0_dp |
240 |
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nlocal = getNlocal() |
241 |
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nrow = getNrow(plan_row) |
242 |
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ncol = getNcol(plan_col) |
245 |
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natoms = nlocal |
246 |
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#endif |
247 |
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|
200 |
– |
call getRcut(rcut,rc2=rcutsq) |
201 |
– |
call getRlist(rlist,rlistsq) |
202 |
– |
|
248 |
|
call check_initialization(localError) |
249 |
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if ( localError .ne. 0 ) then |
250 |
+ |
call handleError("do_force_loop","Not Initialized") |
251 |
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error = -1 |
252 |
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return |
253 |
|
end if |
256 |
|
do_pot = do_pot_c |
257 |
|
do_stress = do_stress_c |
258 |
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|
259 |
+ |
|
260 |
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! Gather all information needed by all force loops: |
261 |
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|
262 |
|
#ifdef IS_MPI |
273 |
|
endif |
274 |
|
|
275 |
|
#endif |
276 |
< |
|
276 |
> |
|
277 |
> |
!! Begin force loop timing: |
278 |
> |
#ifdef PROFILE |
279 |
> |
call cpu_time(forceTimeInitial) |
280 |
> |
nloops = nloops + 1 |
281 |
> |
#endif |
282 |
> |
|
283 |
|
if (FF_RequiresPrepairCalc() .and. SimRequiresPrepairCalc()) then |
284 |
|
!! See if we need to update neighbor lists |
285 |
< |
call checkNeighborList(nlocal, q, rcut, rlist, update_nlist) |
285 |
> |
call checkNeighborList(nlocal, q, listSkin, update_nlist) |
286 |
|
!! if_mpi_gather_stuff_for_prepair |
287 |
|
!! do_prepair_loop_if_needed |
288 |
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!! if_mpi_scatter_stuff_from_prepair |
289 |
|
!! if_mpi_gather_stuff_from_prepair_to_main_loop |
290 |
< |
else |
291 |
< |
!! See if we need to update neighbor lists |
292 |
< |
call checkNeighborList(nlocal, q, rcut, rlist, update_nlist) |
290 |
> |
|
291 |
> |
!--------------------PREFORCE LOOP----------->>>>>>>>>>>>>>>>>>>>>>>>>>> |
292 |
> |
#ifdef IS_MPI |
293 |
> |
|
294 |
> |
if (update_nlist) then |
295 |
> |
|
296 |
> |
!! save current configuration, construct neighbor list, |
297 |
> |
!! and calculate forces |
298 |
> |
call saveNeighborList(nlocal, q) |
299 |
> |
|
300 |
> |
neighborListSize = size(list) |
301 |
> |
nlist = 0 |
302 |
> |
|
303 |
> |
do i = 1, nrow |
304 |
> |
point(i) = nlist + 1 |
305 |
> |
|
306 |
> |
prepair_inner: do j = 1, ncol |
307 |
> |
|
308 |
> |
if (skipThisPair(i,j)) cycle prepair_inner |
309 |
> |
|
310 |
> |
call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) |
311 |
> |
|
312 |
> |
if (rijsq < rlistsq) then |
313 |
> |
|
314 |
> |
nlist = nlist + 1 |
315 |
> |
|
316 |
> |
if (nlist > neighborListSize) then |
317 |
> |
call expandNeighborList(nlocal, listerror) |
318 |
> |
if (listerror /= 0) then |
319 |
> |
error = -1 |
320 |
> |
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
321 |
> |
return |
322 |
> |
end if |
323 |
> |
neighborListSize = size(list) |
324 |
> |
endif |
325 |
> |
|
326 |
> |
list(nlist) = j |
327 |
> |
call do_prepair(i, j, rijsq, d, do_pot, do_stress, u_l, A, f, t, pot_local) |
328 |
> |
endif |
329 |
> |
enddo prepair_inner |
330 |
> |
enddo |
331 |
> |
|
332 |
> |
point(nrow + 1) = nlist + 1 |
333 |
> |
|
334 |
> |
else !! (of update_check) |
335 |
> |
|
336 |
> |
! use the list to find the neighbors |
337 |
> |
do i = 1, nrow |
338 |
> |
JBEG = POINT(i) |
339 |
> |
JEND = POINT(i+1) - 1 |
340 |
> |
! check thiat molecule i has neighbors |
341 |
> |
if (jbeg .le. jend) then |
342 |
> |
|
343 |
> |
do jnab = jbeg, jend |
344 |
> |
j = list(jnab) |
345 |
> |
|
346 |
> |
call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) |
347 |
> |
call do_prepair(i, j, rijsq, d, do_pot, do_stress, & |
348 |
> |
u_l, A, f, t, pot_local) |
349 |
> |
|
350 |
> |
enddo |
351 |
> |
endif |
352 |
> |
enddo |
353 |
|
endif |
354 |
|
|
355 |
+ |
#else |
356 |
+ |
|
357 |
+ |
if (update_nlist) then |
358 |
+ |
|
359 |
+ |
! save current configuration, contruct neighbor list, |
360 |
+ |
! and calculate forces |
361 |
+ |
call saveNeighborList(natoms, q) |
362 |
+ |
|
363 |
+ |
neighborListSize = size(list) |
364 |
+ |
|
365 |
+ |
nlist = 0 |
366 |
+ |
|
367 |
+ |
do i = 1, natoms-1 |
368 |
+ |
point(i) = nlist + 1 |
369 |
+ |
|
370 |
+ |
prepair_inner: do j = i+1, natoms |
371 |
+ |
|
372 |
+ |
if (skipThisPair(i,j)) cycle prepair_inner |
373 |
+ |
|
374 |
+ |
call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
375 |
+ |
|
376 |
+ |
|
377 |
+ |
if (rijsq < rlistsq) then |
378 |
+ |
|
379 |
+ |
|
380 |
+ |
nlist = nlist + 1 |
381 |
+ |
|
382 |
+ |
if (nlist > neighborListSize) then |
383 |
+ |
call expandNeighborList(natoms, listerror) |
384 |
+ |
if (listerror /= 0) then |
385 |
+ |
error = -1 |
386 |
+ |
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
387 |
+ |
return |
388 |
+ |
end if |
389 |
+ |
neighborListSize = size(list) |
390 |
+ |
endif |
391 |
+ |
|
392 |
+ |
list(nlist) = j |
393 |
+ |
|
394 |
+ |
call do_prepair(i, j, rijsq, d, do_pot, do_stress, & |
395 |
+ |
u_l, A, f, t, pot) |
396 |
+ |
|
397 |
+ |
endif |
398 |
+ |
enddo prepair_inner |
399 |
+ |
enddo |
400 |
+ |
|
401 |
+ |
point(natoms) = nlist + 1 |
402 |
+ |
|
403 |
+ |
else !! (update) |
404 |
+ |
|
405 |
+ |
! use the list to find the neighbors |
406 |
+ |
do i = 1, natoms-1 |
407 |
+ |
JBEG = POINT(i) |
408 |
+ |
JEND = POINT(i+1) - 1 |
409 |
+ |
! check thiat molecule i has neighbors |
410 |
+ |
if (jbeg .le. jend) then |
411 |
+ |
|
412 |
+ |
do jnab = jbeg, jend |
413 |
+ |
j = list(jnab) |
414 |
+ |
|
415 |
+ |
call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
416 |
+ |
call do_prepair(i, j, rijsq, d, do_pot, do_stress, & |
417 |
+ |
u_l, A, f, t, pot) |
418 |
+ |
|
419 |
+ |
enddo |
420 |
+ |
endif |
421 |
+ |
enddo |
422 |
+ |
endif |
423 |
+ |
#endif |
424 |
+ |
!! Do rest of preforce calculations |
425 |
+ |
!! do necessary preforce calculations |
426 |
+ |
call do_preforce(nlocal,pot) |
427 |
+ |
! we have already updated the neighbor list set it to false... |
428 |
+ |
update_nlist = .false. |
429 |
+ |
else |
430 |
+ |
!! See if we need to update neighbor lists for non pre-pair |
431 |
+ |
call checkNeighborList(nlocal, q, listSkin, update_nlist) |
432 |
+ |
endif |
433 |
+ |
|
434 |
+ |
|
435 |
+ |
|
436 |
+ |
|
437 |
+ |
|
438 |
+ |
!---------------------------------MAIN Pair LOOP->>>>>>>>>>>>>>>>>>>>>>>>>>>> |
439 |
+ |
|
440 |
+ |
|
441 |
+ |
|
442 |
+ |
|
443 |
+ |
|
444 |
|
#ifdef IS_MPI |
445 |
|
|
446 |
|
if (update_nlist) then |
447 |
|
|
448 |
|
!! save current configuration, construct neighbor list, |
449 |
|
!! and calculate forces |
450 |
< |
call saveNeighborList(q) |
450 |
> |
call saveNeighborList(nlocal, q) |
451 |
|
|
452 |
|
neighborListSize = size(list) |
453 |
|
nlist = 0 |
461 |
|
|
462 |
|
call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) |
463 |
|
|
464 |
< |
if (rijsq < rlistsq) then |
464 |
> |
if (rijsq < rlistsq) then |
465 |
|
|
466 |
|
nlist = nlist + 1 |
467 |
|
|
477 |
|
|
478 |
|
list(nlist) = j |
479 |
|
|
480 |
< |
if (rijsq < rcutsq) then |
481 |
< |
call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
482 |
< |
u_l, A, f, t,pot) |
281 |
< |
endif |
480 |
> |
call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
481 |
> |
u_l, A, f, t, pot_local) |
482 |
> |
|
483 |
|
endif |
484 |
|
enddo inner |
485 |
|
enddo |
500 |
|
|
501 |
|
call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) |
502 |
|
call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
503 |
< |
u_l, A, f, t,pot) |
503 |
> |
u_l, A, f, t, pot_local) |
504 |
|
|
505 |
|
enddo |
506 |
|
endif |
513 |
|
|
514 |
|
! save current configuration, contruct neighbor list, |
515 |
|
! and calculate forces |
516 |
< |
call saveNeighborList(q) |
516 |
> |
call saveNeighborList(natoms, q) |
517 |
|
|
518 |
|
neighborListSize = size(list) |
519 |
|
|
529 |
|
call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
530 |
|
|
531 |
|
|
532 |
< |
if (rijsq < rlistsq) then |
532 |
> |
if (rijsq < rlistsq) then |
533 |
|
|
534 |
|
nlist = nlist + 1 |
535 |
|
|
545 |
|
|
546 |
|
list(nlist) = j |
547 |
|
|
548 |
< |
if (rijsq < rcutsq) then |
549 |
< |
call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
550 |
< |
u_l, A, f, t,pot) |
350 |
< |
endif |
548 |
> |
call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
549 |
> |
u_l, A, f, t, pot) |
550 |
> |
|
551 |
|
endif |
552 |
|
enddo inner |
553 |
|
enddo |
568 |
|
|
569 |
|
call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
570 |
|
call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
571 |
< |
u_l, A, f, t,pot) |
571 |
> |
u_l, A, f, t, pot) |
572 |
|
|
573 |
|
enddo |
574 |
|
endif |
578 |
|
#endif |
579 |
|
|
580 |
|
! phew, done with main loop. |
581 |
< |
|
581 |
> |
|
582 |
> |
!! Do timing |
583 |
> |
#ifdef PROFILE |
584 |
> |
call cpu_time(forceTimeFinal) |
585 |
> |
forceTime = forceTime + forceTimeFinal - forceTimeInitial |
586 |
> |
#endif |
587 |
> |
|
588 |
> |
|
589 |
|
#ifdef IS_MPI |
590 |
|
!!distribute forces |
591 |
|
|
618 |
|
if (do_pot) then |
619 |
|
! scatter/gather pot_row into the members of my column |
620 |
|
call scatter(pot_Row, pot_Temp, plan_row) |
621 |
< |
|
621 |
> |
|
622 |
|
! scatter/gather pot_local into all other procs |
623 |
|
! add resultant to get total pot |
624 |
|
do i = 1, nlocal |
625 |
|
pot_local = pot_local + pot_Temp(i) |
626 |
|
enddo |
627 |
+ |
|
628 |
+ |
pot_Temp = 0.0_DP |
629 |
|
|
421 |
– |
pot_Temp = 0.0_DP |
422 |
– |
|
630 |
|
call scatter(pot_Col, pot_Temp, plan_col) |
631 |
|
do i = 1, nlocal |
632 |
|
pot_local = pot_local + pot_Temp(i) |
633 |
|
enddo |
634 |
< |
|
634 |
> |
|
635 |
|
endif |
636 |
|
#endif |
637 |
|
|
679 |
|
#ifdef IS_MPI |
680 |
|
|
681 |
|
if (do_pot) then |
682 |
< |
write(*,*) "Fortran is on pot:, pot, pot_local ", pot,pot_local |
476 |
< |
pot = pot_local |
682 |
> |
pot = pot + pot_local |
683 |
|
!! we assume the c code will do the allreduce to get the total potential |
684 |
|
!! we could do it right here if we needed to... |
685 |
|
endif |
686 |
|
|
687 |
|
if (do_stress) then |
688 |
< |
call mpi_allreduce(tau, tau_Temp,9,mpi_double_precision,mpi_sum, & |
688 |
> |
call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, & |
689 |
|
mpi_comm_world,mpi_err) |
690 |
< |
call mpi_allreduce(virial, virial_Temp,1,mpi_double_precision,mpi_sum, & |
690 |
> |
call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, & |
691 |
|
mpi_comm_world,mpi_err) |
692 |
|
endif |
693 |
|
|
699 |
|
endif |
700 |
|
|
701 |
|
#endif |
702 |
< |
|
702 |
> |
|
703 |
> |
#ifdef PROFILE |
704 |
> |
if (do_pot) then |
705 |
> |
|
706 |
> |
#ifdef IS_MPI |
707 |
> |
|
708 |
> |
|
709 |
> |
call printCommTime() |
710 |
> |
|
711 |
> |
call mpi_allreduce(forceTime,globalForceTime,1,MPI_DOUBLE_PRECISION, & |
712 |
> |
mpi_sum,mpi_comm_world,mpi_err) |
713 |
> |
|
714 |
> |
call mpi_allreduce(forceTime,maxForceTime,1,MPI_DOUBLE_PRECISION, & |
715 |
> |
MPI_MAX,mpi_comm_world,mpi_err) |
716 |
> |
|
717 |
> |
call mpi_comm_size( MPI_COMM_WORLD, nprocs,mpi_err) |
718 |
> |
|
719 |
> |
if (getMyNode() == 0) then |
720 |
> |
write(*,*) "Total processor time spent in force calculations is: ", globalForceTime |
721 |
> |
write(*,*) "Total Time spent in force loop per processor is: ", globalforceTime/nprocs |
722 |
> |
write(*,*) "Maximum force time on any processor is: ", maxForceTime |
723 |
> |
end if |
724 |
> |
#else |
725 |
> |
write(*,*) "Time spent in force loop is: ", forceTime |
726 |
> |
#endif |
727 |
> |
|
728 |
> |
|
729 |
> |
endif |
730 |
> |
|
731 |
> |
#endif |
732 |
> |
|
733 |
|
end subroutine do_force_loop |
734 |
|
|
735 |
< |
subroutine do_pair(i, j, rijsq, d, do_pot, do_stress, u_l, A, f, t,pot) |
735 |
> |
subroutine do_pair(i, j, rijsq, d, do_pot, do_stress, u_l, A, f, t, pot) |
736 |
|
|
737 |
|
real( kind = dp ) :: pot |
738 |
< |
real( kind = dp ), dimension(:,:) :: u_l |
739 |
< |
real (kind=dp), dimension(:,:) :: A |
740 |
< |
real (kind=dp), dimension(:,:) :: f |
741 |
< |
real (kind=dp), dimension(:,:) :: t |
738 |
> |
real( kind = dp ), dimension(3,getNlocal()) :: u_l |
739 |
> |
real (kind=dp), dimension(9,getNlocal()) :: A |
740 |
> |
real (kind=dp), dimension(3,getNlocal()) :: f |
741 |
> |
real (kind=dp), dimension(3,getNlocal()) :: t |
742 |
|
|
743 |
|
logical, intent(inout) :: do_pot, do_stress |
744 |
|
integer, intent(in) :: i, j |
748 |
|
logical :: is_LJ_i, is_LJ_j |
749 |
|
logical :: is_DP_i, is_DP_j |
750 |
|
logical :: is_GB_i, is_GB_j |
751 |
+ |
logical :: is_EAM_i,is_EAM_j |
752 |
|
logical :: is_Sticky_i, is_Sticky_j |
753 |
|
integer :: me_i, me_j |
754 |
|
|
755 |
|
r = sqrt(rijsq) |
756 |
|
|
757 |
|
#ifdef IS_MPI |
758 |
+ |
if (tagRow(i) .eq. tagColumn(j)) then |
759 |
+ |
write(0,*) 'do_pair is doing', i , j, tagRow(i), tagColumn(j) |
760 |
+ |
endif |
761 |
|
|
762 |
|
me_i = atid_row(i) |
763 |
|
me_j = atid_col(j) |
782 |
|
call getElementProperty(atypes, me_j, "is_DP", is_DP_j) |
783 |
|
|
784 |
|
if ( is_DP_i .and. is_DP_j ) then |
545 |
– |
|
785 |
|
call do_dipole_pair(i, j, d, r, rijsq, pot, u_l, f, t, & |
786 |
|
do_pot, do_stress) |
787 |
|
if (FF_uses_RF .and. SimUsesRF()) then |
806 |
|
|
807 |
|
if (FF_uses_GB .and. SimUsesGB()) then |
808 |
|
|
809 |
+ |
|
810 |
|
call getElementProperty(atypes, me_i, "is_GB", is_GB_i) |
811 |
|
call getElementProperty(atypes, me_j, "is_GB", is_GB_j) |
812 |
|
|
816 |
|
endif |
817 |
|
endif |
818 |
|
|
819 |
+ |
|
820 |
+ |
|
821 |
+ |
if (FF_uses_EAM .and. SimUsesEAM()) then |
822 |
+ |
call getElementProperty(atypes, me_i, "is_EAM", is_EAM_i) |
823 |
+ |
call getElementProperty(atypes, me_j, "is_EAM", is_EAM_j) |
824 |
+ |
|
825 |
+ |
if ( is_EAM_i .and. is_EAM_j ) & |
826 |
+ |
call do_eam_pair(i, j, d, r, rijsq, pot, f, do_pot, do_stress) |
827 |
+ |
endif |
828 |
+ |
|
829 |
+ |
|
830 |
+ |
|
831 |
+ |
|
832 |
|
end subroutine do_pair |
833 |
+ |
|
834 |
+ |
|
835 |
+ |
|
836 |
+ |
subroutine do_prepair(i, j, rijsq, d, do_pot, do_stress, u_l, A, f, t, pot) |
837 |
+ |
real( kind = dp ) :: pot |
838 |
+ |
real( kind = dp ), dimension(3,getNlocal()) :: u_l |
839 |
+ |
real (kind=dp), dimension(9,getNlocal()) :: A |
840 |
+ |
real (kind=dp), dimension(3,getNlocal()) :: f |
841 |
+ |
real (kind=dp), dimension(3,getNlocal()) :: t |
842 |
+ |
|
843 |
+ |
logical, intent(inout) :: do_pot, do_stress |
844 |
+ |
integer, intent(in) :: i, j |
845 |
+ |
real ( kind = dp ), intent(inout) :: rijsq |
846 |
+ |
real ( kind = dp ) :: r |
847 |
+ |
real ( kind = dp ), intent(inout) :: d(3) |
848 |
+ |
|
849 |
+ |
logical :: is_EAM_i, is_EAM_j |
850 |
+ |
|
851 |
+ |
integer :: me_i, me_j |
852 |
+ |
|
853 |
+ |
r = sqrt(rijsq) |
854 |
+ |
|
855 |
|
|
856 |
+ |
#ifdef IS_MPI |
857 |
+ |
if (tagRow(i) .eq. tagColumn(j)) then |
858 |
+ |
write(0,*) 'do_pair is doing', i , j, tagRow(i), tagColumn(j) |
859 |
+ |
endif |
860 |
+ |
|
861 |
+ |
me_i = atid_row(i) |
862 |
+ |
me_j = atid_col(j) |
863 |
+ |
|
864 |
+ |
#else |
865 |
+ |
|
866 |
+ |
me_i = atid(i) |
867 |
+ |
me_j = atid(j) |
868 |
+ |
|
869 |
+ |
#endif |
870 |
+ |
|
871 |
+ |
if (FF_uses_EAM .and. SimUsesEAM()) then |
872 |
+ |
call getElementProperty(atypes, me_i, "is_EAM", is_EAM_i) |
873 |
+ |
call getElementProperty(atypes, me_j, "is_EAM", is_EAM_j) |
874 |
+ |
|
875 |
+ |
if ( is_EAM_i .and. is_EAM_j ) & |
876 |
+ |
call calc_EAM_prepair_rho(i, j, d, r, rijsq ) |
877 |
+ |
endif |
878 |
|
|
879 |
+ |
end subroutine do_prepair |
880 |
+ |
|
881 |
+ |
|
882 |
+ |
|
883 |
+ |
|
884 |
+ |
subroutine do_preforce(nlocal,pot) |
885 |
+ |
integer :: nlocal |
886 |
+ |
real( kind = dp ) :: pot |
887 |
+ |
|
888 |
+ |
if (FF_uses_EAM .and. SimUsesEAM()) then |
889 |
+ |
call calc_EAM_preforce_Frho(nlocal,pot) |
890 |
+ |
endif |
891 |
+ |
|
892 |
+ |
|
893 |
+ |
end subroutine do_preforce |
894 |
+ |
|
895 |
+ |
|
896 |
|
subroutine get_interatomic_vector(q_i, q_j, d, r_sq) |
897 |
|
|
898 |
|
real (kind = dp), dimension(3) :: q_i |
899 |
|
real (kind = dp), dimension(3) :: q_j |
900 |
|
real ( kind = dp ), intent(out) :: r_sq |
901 |
< |
real( kind = dp ) :: d(3) |
902 |
< |
real( kind = dp ) :: d_old(3) |
903 |
< |
d(1:3) = q_i(1:3) - q_j(1:3) |
904 |
< |
d_old = d |
901 |
> |
real( kind = dp ) :: d(3), scaled(3) |
902 |
> |
integer i |
903 |
> |
|
904 |
> |
d(1:3) = q_j(1:3) - q_i(1:3) |
905 |
> |
|
906 |
|
! Wrap back into periodic box if necessary |
907 |
|
if ( SimUsesPBC() ) then |
908 |
|
|
909 |
< |
d(1:3) = d(1:3) - box(1:3) * sign(1.0_dp,d(1:3)) * & |
910 |
< |
int(abs(d(1:3)/box(1:3)) + 0.5_dp) |
909 |
> |
if( .not.boxIsOrthorhombic ) then |
910 |
> |
! calc the scaled coordinates. |
911 |
> |
|
912 |
> |
scaled = matmul(HmatInv, d) |
913 |
> |
|
914 |
> |
! wrap the scaled coordinates |
915 |
> |
|
916 |
> |
scaled = scaled - anint(scaled) |
917 |
> |
|
918 |
> |
|
919 |
> |
! calc the wrapped real coordinates from the wrapped scaled |
920 |
> |
! coordinates |
921 |
> |
|
922 |
> |
d = matmul(Hmat,scaled) |
923 |
> |
|
924 |
> |
else |
925 |
> |
! calc the scaled coordinates. |
926 |
> |
|
927 |
> |
do i = 1, 3 |
928 |
> |
scaled(i) = d(i) * HmatInv(i,i) |
929 |
> |
|
930 |
> |
! wrap the scaled coordinates |
931 |
> |
|
932 |
> |
scaled(i) = scaled(i) - anint(scaled(i)) |
933 |
> |
|
934 |
> |
! calc the wrapped real coordinates from the wrapped scaled |
935 |
> |
! coordinates |
936 |
> |
|
937 |
> |
d(i) = scaled(i)*Hmat(i,i) |
938 |
> |
enddo |
939 |
> |
endif |
940 |
|
|
941 |
|
endif |
942 |
+ |
|
943 |
|
r_sq = dot_product(d,d) |
944 |
< |
|
944 |
> |
|
945 |
|
end subroutine get_interatomic_vector |
946 |
< |
|
946 |
> |
|
947 |
|
subroutine check_initialization(error) |
948 |
|
integer, intent(out) :: error |
949 |
|
|
950 |
|
error = 0 |
951 |
|
! Make sure we are properly initialized. |
952 |
|
if (.not. do_forces_initialized) then |
953 |
+ |
write(*,*) "Forces not initialized" |
954 |
|
error = -1 |
955 |
|
return |
956 |
|
endif |
998 |
|
|
999 |
|
#endif |
1000 |
|
|
1001 |
+ |
|
1002 |
+ |
if (FF_uses_EAM .and. SimUsesEAM()) then |
1003 |
+ |
call clean_EAM() |
1004 |
+ |
endif |
1005 |
+ |
|
1006 |
+ |
|
1007 |
+ |
|
1008 |
+ |
|
1009 |
+ |
|
1010 |
|
rf = 0.0_dp |
1011 |
|
tau_Temp = 0.0_dp |
1012 |
|
virial_Temp = 0.0_dp |
658 |
– |
|
1013 |
|
end subroutine zero_work_arrays |
1014 |
|
|
1015 |
|
function skipThisPair(atom1, atom2) result(skip_it) |
1053 |
|
#else |
1054 |
|
unique_id_2 = atom2 |
1055 |
|
#endif |
1056 |
< |
|
1056 |
> |
|
1057 |
|
#ifdef IS_MPI |
1058 |
|
!! this situation should only arise in MPI simulations |
1059 |
|
if (unique_id_1 == unique_id_2) then |
1063 |
|
|
1064 |
|
!! this prevents us from doing the pair on multiple processors |
1065 |
|
if (unique_id_1 < unique_id_2) then |
1066 |
< |
if (mod(unique_id_1 + unique_id_2,2) == 0) skip_it = .true. |
1067 |
< |
return |
1066 |
> |
if (mod(unique_id_1 + unique_id_2,2) == 0) then |
1067 |
> |
skip_it = .true. |
1068 |
> |
return |
1069 |
> |
endif |
1070 |
|
else |
1071 |
< |
if (mod(unique_id_1 + unique_id_2,2) == 1) skip_it = .true. |
1072 |
< |
return |
1071 |
> |
if (mod(unique_id_1 + unique_id_2,2) == 1) then |
1072 |
> |
skip_it = .true. |
1073 |
> |
return |
1074 |
> |
endif |
1075 |
|
endif |
1076 |
|
#endif |
1077 |
< |
|
1077 |
> |
|
1078 |
|
!! the rest of these situations can happen in all simulations: |
1079 |
|
do i = 1, nExcludes_global |
1080 |
|
if ((excludesGlobal(i) == unique_id_1) .or. & |
1083 |
|
return |
1084 |
|
endif |
1085 |
|
enddo |
1086 |
< |
|
1086 |
> |
|
1087 |
|
do i = 1, nExcludes_local |
1088 |
|
if (excludesLocal(1,i) == unique_id_1) then |
1089 |
|
if (excludesLocal(2,i) == unique_id_2) then |
1119 |
|
doesit = FF_uses_RF |
1120 |
|
end function FF_RequiresPostpairCalc |
1121 |
|
|
1122 |
+ |
!! This cleans componets of force arrays belonging only to fortran |
1123 |
+ |
|
1124 |
|
end module do_Forces |