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 1.11 2003-04-07 20:50:46 chuckv Exp $, $Date: 2003-04-07 20:50:46 $, $Name: not supported by cvs2svn $, $Revision: 1.11 $ |
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> |
!! @version $Id: do_Forces.F90,v 1.27 2003-08-07 00:47:33 chuckv Exp $, $Date: 2003-08-07 00:47:33 $, $Name: not supported by cvs2svn $, $Revision: 1.27 $ |
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 |
|
logical, save :: FF_uses_LJ |
36 |
|
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 |
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contains |
49 |
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|
50 |
+ |
subroutine setRlistDF( this_rlist ) |
51 |
+ |
|
52 |
+ |
real(kind=dp) :: this_rlist |
53 |
+ |
|
54 |
+ |
rlist = this_rlist |
55 |
+ |
rlistsq = rlist * rlist |
56 |
+ |
|
57 |
+ |
haveRlist = .true. |
58 |
+ |
if( havePolicies ) do_forces_initialized = .true. |
59 |
+ |
|
60 |
+ |
end subroutine setRlistDF |
61 |
+ |
|
62 |
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subroutine init_FF(LJMIXPOLICY, use_RF_c, thisStat) |
63 |
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|
64 |
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integer, intent(in) :: LJMIXPOLICY |
106 |
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!! check to make sure the FF_uses_RF setting makes sense |
107 |
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|
108 |
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if (FF_uses_dipoles) then |
90 |
– |
rrf = getRrf() |
91 |
– |
rt = getRt() |
92 |
– |
call initialize_dipole(rrf, rt) |
109 |
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if (FF_uses_RF) then |
110 |
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dielect = getDielect() |
111 |
< |
call initialize_rf(rrf, rt, dielect) |
111 |
> |
call initialize_rf(dielect) |
112 |
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endif |
113 |
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else |
114 |
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if (FF_uses_RF) then |
116 |
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thisStat = -1 |
117 |
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return |
118 |
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endif |
119 |
< |
endif |
119 |
> |
endif |
120 |
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|
121 |
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if (FF_uses_LJ) then |
122 |
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|
107 |
– |
call getRcut(rcut) |
108 |
– |
|
123 |
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select case (LJMIXPOLICY) |
124 |
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case (LB_MIXING_RULE) |
125 |
< |
call init_lj_FF(LB_MIXING_RULE, rcut, my_status) |
125 |
> |
call init_lj_FF(LB_MIXING_RULE, my_status) |
126 |
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case (EXPLICIT_MIXING_RULE) |
127 |
< |
call init_lj_FF(EXPLICIT_MIXING_RULE, rcut, my_status) |
127 |
> |
call init_lj_FF(EXPLICIT_MIXING_RULE, my_status) |
128 |
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case default |
129 |
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write(default_error,*) 'unknown LJ Mixing Policy!' |
130 |
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thisStat = -1 |
143 |
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return |
144 |
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end if |
145 |
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endif |
146 |
+ |
|
147 |
+ |
|
148 |
+ |
if (FF_uses_EAM) then |
149 |
+ |
call init_EAM_FF(my_status) |
150 |
+ |
if (my_status /= 0) then |
151 |
+ |
thisStat = -1 |
152 |
+ |
return |
153 |
+ |
end if |
154 |
+ |
endif |
155 |
+ |
|
156 |
+ |
|
157 |
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|
158 |
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if (FF_uses_GB) then |
159 |
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call check_gb_pair_FF(my_status) |
164 |
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endif |
165 |
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|
166 |
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if (FF_uses_GB .and. FF_uses_LJ) then |
167 |
+ |
endif |
168 |
+ |
if (.not. do_forces_initialized) then |
169 |
+ |
!! Create neighbor lists |
170 |
+ |
call expandNeighborList(getNlocal(), my_status) |
171 |
+ |
if (my_Status /= 0) then |
172 |
+ |
write(default_error,*) "SimSetup: ExpandNeighborList returned error." |
173 |
+ |
thisStat = -1 |
174 |
+ |
return |
175 |
+ |
endif |
176 |
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endif |
177 |
+ |
|
178 |
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|
179 |
+ |
havePolicies = .true. |
180 |
+ |
if( haveRlist ) do_forces_initialized = .true. |
181 |
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|
145 |
– |
do_forces_initialized = .true. |
146 |
– |
|
182 |
|
end subroutine init_FF |
183 |
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|
184 |
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|
212 |
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logical :: update_nlist |
213 |
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integer :: i, j, jbeg, jend, jnab |
214 |
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integer :: nlist |
215 |
< |
real( kind = DP ) :: rijsq, rlistsq, rcutsq, rlist, rcut |
215 |
> |
real( kind = DP ) :: rijsq |
216 |
|
real(kind=dp),dimension(3) :: d |
217 |
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real(kind=dp) :: rfpot, mu_i, virial |
218 |
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integer :: me_i |
221 |
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integer :: listerror, error |
222 |
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integer :: localError |
223 |
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|
224 |
+ |
real(kind=dp) :: listSkin = 1.0 |
225 |
+ |
|
226 |
+ |
|
227 |
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!! initialize local variables |
228 |
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|
229 |
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#ifdef IS_MPI |
235 |
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nlocal = getNlocal() |
236 |
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natoms = nlocal |
237 |
|
#endif |
238 |
< |
|
201 |
< |
call getRcut(rcut,rc2=rcutsq) |
202 |
< |
call getRlist(rlist,rlistsq) |
203 |
< |
|
238 |
> |
|
239 |
|
call check_initialization(localError) |
240 |
|
if ( localError .ne. 0 ) then |
241 |
+ |
call handleError("do_force_loop","Not Initialized") |
242 |
|
error = -1 |
243 |
|
return |
244 |
|
end if |
246 |
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|
247 |
|
do_pot = do_pot_c |
248 |
|
do_stress = do_stress_c |
213 |
– |
|
249 |
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|
250 |
+ |
|
251 |
|
! Gather all information needed by all force loops: |
252 |
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|
253 |
|
#ifdef IS_MPI |
264 |
|
endif |
265 |
|
|
266 |
|
#endif |
267 |
< |
|
267 |
> |
|
268 |
|
if (FF_RequiresPrepairCalc() .and. SimRequiresPrepairCalc()) then |
269 |
|
!! See if we need to update neighbor lists |
270 |
< |
call checkNeighborList(nlocal, q, rcut, rlist, update_nlist) |
270 |
> |
call checkNeighborList(nlocal, q, listSkin, update_nlist) |
271 |
|
!! if_mpi_gather_stuff_for_prepair |
272 |
|
!! do_prepair_loop_if_needed |
273 |
|
!! if_mpi_scatter_stuff_from_prepair |
274 |
|
!! if_mpi_gather_stuff_from_prepair_to_main_loop |
275 |
< |
else |
276 |
< |
!! See if we need to update neighbor lists |
277 |
< |
call checkNeighborList(nlocal, q, rcut, rlist, update_nlist) |
275 |
> |
|
276 |
> |
!--------------------PREFORCE LOOP----------->>>>>>>>>>>>>>>>>>>>>>>>>>> |
277 |
> |
#ifdef IS_MPI |
278 |
> |
|
279 |
> |
if (update_nlist) then |
280 |
> |
|
281 |
> |
!! save current configuration, construct neighbor list, |
282 |
> |
!! and calculate forces |
283 |
> |
call saveNeighborList(nlocal, q) |
284 |
> |
|
285 |
> |
neighborListSize = size(list) |
286 |
> |
nlist = 0 |
287 |
> |
|
288 |
> |
do i = 1, nrow |
289 |
> |
point(i) = nlist + 1 |
290 |
> |
|
291 |
> |
prepair_inner: do j = 1, ncol |
292 |
> |
|
293 |
> |
if (skipThisPair(i,j)) cycle prepair_inner |
294 |
> |
|
295 |
> |
call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) |
296 |
> |
|
297 |
> |
if (rijsq < rlistsq) then |
298 |
> |
|
299 |
> |
nlist = nlist + 1 |
300 |
> |
|
301 |
> |
if (nlist > neighborListSize) then |
302 |
> |
call expandNeighborList(nlocal, listerror) |
303 |
> |
if (listerror /= 0) then |
304 |
> |
error = -1 |
305 |
> |
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
306 |
> |
return |
307 |
> |
end if |
308 |
> |
neighborListSize = size(list) |
309 |
> |
endif |
310 |
> |
|
311 |
> |
list(nlist) = j |
312 |
> |
call do_prepair(i, j, rijsq, d, do_pot, do_stress, u_l, A, f, t, pot_local) |
313 |
> |
endif |
314 |
> |
enddo prepair_inner |
315 |
> |
enddo |
316 |
> |
|
317 |
> |
point(nrow + 1) = nlist + 1 |
318 |
> |
|
319 |
> |
else !! (of update_check) |
320 |
> |
|
321 |
> |
! use the list to find the neighbors |
322 |
> |
do i = 1, nrow |
323 |
> |
JBEG = POINT(i) |
324 |
> |
JEND = POINT(i+1) - 1 |
325 |
> |
! check thiat molecule i has neighbors |
326 |
> |
if (jbeg .le. jend) then |
327 |
> |
|
328 |
> |
do jnab = jbeg, jend |
329 |
> |
j = list(jnab) |
330 |
> |
|
331 |
> |
call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) |
332 |
> |
call do_prepair(i, j, rijsq, d, do_pot, do_stress, & |
333 |
> |
u_l, A, f, t, pot_local) |
334 |
> |
|
335 |
> |
enddo |
336 |
> |
endif |
337 |
> |
enddo |
338 |
|
endif |
339 |
|
|
340 |
+ |
#else |
341 |
+ |
|
342 |
+ |
if (update_nlist) then |
343 |
+ |
|
344 |
+ |
! save current configuration, contruct neighbor list, |
345 |
+ |
! and calculate forces |
346 |
+ |
call saveNeighborList(natoms, q) |
347 |
+ |
|
348 |
+ |
neighborListSize = size(list) |
349 |
+ |
|
350 |
+ |
nlist = 0 |
351 |
+ |
|
352 |
+ |
do i = 1, natoms-1 |
353 |
+ |
point(i) = nlist + 1 |
354 |
+ |
|
355 |
+ |
prepair_inner: do j = i+1, natoms |
356 |
+ |
|
357 |
+ |
if (skipThisPair(i,j)) cycle prepair_inner |
358 |
+ |
|
359 |
+ |
call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
360 |
+ |
|
361 |
+ |
|
362 |
+ |
if (rijsq < rlistsq) then |
363 |
+ |
|
364 |
+ |
nlist = nlist + 1 |
365 |
+ |
|
366 |
+ |
if (nlist > neighborListSize) then |
367 |
+ |
call expandNeighborList(natoms, listerror) |
368 |
+ |
if (listerror /= 0) then |
369 |
+ |
error = -1 |
370 |
+ |
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
371 |
+ |
return |
372 |
+ |
end if |
373 |
+ |
neighborListSize = size(list) |
374 |
+ |
endif |
375 |
+ |
|
376 |
+ |
list(nlist) = j |
377 |
+ |
|
378 |
+ |
call do_prepair(i, j, rijsq, d, do_pot, do_stress, & |
379 |
+ |
u_l, A, f, t, pot) |
380 |
+ |
|
381 |
+ |
endif |
382 |
+ |
enddo prepair_inner |
383 |
+ |
enddo |
384 |
+ |
|
385 |
+ |
point(natoms) = nlist + 1 |
386 |
+ |
|
387 |
+ |
else !! (update) |
388 |
+ |
|
389 |
+ |
! use the list to find the neighbors |
390 |
+ |
do i = 1, natoms-1 |
391 |
+ |
JBEG = POINT(i) |
392 |
+ |
JEND = POINT(i+1) - 1 |
393 |
+ |
! check thiat molecule i has neighbors |
394 |
+ |
if (jbeg .le. jend) then |
395 |
+ |
|
396 |
+ |
do jnab = jbeg, jend |
397 |
+ |
j = list(jnab) |
398 |
+ |
|
399 |
+ |
call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
400 |
+ |
call do_prepair(i, j, rijsq, d, do_pot, do_stress, & |
401 |
+ |
u_l, A, f, t, pot) |
402 |
+ |
|
403 |
+ |
enddo |
404 |
+ |
endif |
405 |
+ |
enddo |
406 |
+ |
endif |
407 |
+ |
#endif |
408 |
+ |
!! Do rest of preforce calculations |
409 |
+ |
call do_preforce(nlocal,pot) |
410 |
+ |
else |
411 |
+ |
!! See if we need to update neighbor lists for non pre-pair |
412 |
+ |
call checkNeighborList(nlocal, q, listSkin, update_nlist) |
413 |
+ |
endif |
414 |
+ |
|
415 |
+ |
|
416 |
+ |
|
417 |
+ |
|
418 |
+ |
|
419 |
+ |
!---------------------------------MAIN Pair LOOP->>>>>>>>>>>>>>>>>>>>>>>>>>>> |
420 |
+ |
|
421 |
+ |
|
422 |
+ |
|
423 |
+ |
|
424 |
+ |
|
425 |
|
#ifdef IS_MPI |
426 |
|
|
427 |
|
if (update_nlist) then |
442 |
|
|
443 |
|
call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) |
444 |
|
|
445 |
< |
if (rijsq < rlistsq) then |
445 |
> |
if (rijsq < rlistsq) then |
446 |
|
|
447 |
|
nlist = nlist + 1 |
448 |
|
|
458 |
|
|
459 |
|
list(nlist) = j |
460 |
|
|
461 |
< |
if (rijsq < rcutsq) then |
462 |
< |
call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
463 |
< |
u_l, A, f, t, pot_local) |
283 |
< |
endif |
461 |
> |
call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
462 |
> |
u_l, A, f, t, pot_local) |
463 |
> |
|
464 |
|
endif |
465 |
|
enddo inner |
466 |
|
enddo |
510 |
|
call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
511 |
|
|
512 |
|
|
513 |
< |
if (rijsq < rlistsq) then |
513 |
> |
if (rijsq < rlistsq) then |
514 |
|
|
515 |
|
nlist = nlist + 1 |
516 |
|
|
526 |
|
|
527 |
|
list(nlist) = j |
528 |
|
|
529 |
< |
if (rijsq < rcutsq) then |
350 |
< |
call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
529 |
> |
call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
530 |
|
u_l, A, f, t, pot) |
531 |
< |
endif |
531 |
> |
|
532 |
|
endif |
533 |
|
enddo inner |
534 |
|
enddo |
659 |
|
endif |
660 |
|
|
661 |
|
if (do_stress) then |
662 |
< |
call mpi_allreduce(tau_Temp, tau,9,mpi_double_precision,mpi_sum, & |
662 |
> |
call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, & |
663 |
|
mpi_comm_world,mpi_err) |
664 |
|
call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, & |
665 |
|
mpi_comm_world,mpi_err) |
692 |
|
logical :: is_LJ_i, is_LJ_j |
693 |
|
logical :: is_DP_i, is_DP_j |
694 |
|
logical :: is_GB_i, is_GB_j |
695 |
+ |
logical :: is_EAM_i,is_EAM_j |
696 |
|
logical :: is_Sticky_i, is_Sticky_j |
697 |
|
integer :: me_i, me_j |
698 |
|
|
699 |
|
r = sqrt(rijsq) |
700 |
|
|
701 |
|
#ifdef IS_MPI |
702 |
+ |
if (tagRow(i) .eq. tagColumn(j)) then |
703 |
+ |
write(0,*) 'do_pair is doing', i , j, tagRow(i), tagColumn(j) |
704 |
+ |
endif |
705 |
|
|
706 |
|
me_i = atid_row(i) |
707 |
|
me_j = atid_col(j) |
760 |
|
endif |
761 |
|
endif |
762 |
|
|
763 |
+ |
|
764 |
+ |
|
765 |
+ |
if (FF_uses_EAM .and. SimUsesEAM()) then |
766 |
+ |
call getElementProperty(atypes, me_i, "is_EAM", is_EAM_i) |
767 |
+ |
call getElementProperty(atypes, me_j, "is_EAM", is_EAM_j) |
768 |
+ |
|
769 |
+ |
if ( is_EAM_i .and. is_EAM_j ) & |
770 |
+ |
call do_eam_pair(i, j, d, r, rijsq, pot, f, do_pot, do_stress) |
771 |
+ |
endif |
772 |
+ |
|
773 |
+ |
|
774 |
+ |
|
775 |
+ |
|
776 |
|
end subroutine do_pair |
777 |
|
|
778 |
|
|
779 |
+ |
|
780 |
+ |
subroutine do_prepair(i, j, rijsq, d, do_pot, do_stress, u_l, A, f, t, pot) |
781 |
+ |
real( kind = dp ) :: pot |
782 |
+ |
real( kind = dp ), dimension(3,getNlocal()) :: u_l |
783 |
+ |
real (kind=dp), dimension(9,getNlocal()) :: A |
784 |
+ |
real (kind=dp), dimension(3,getNlocal()) :: f |
785 |
+ |
real (kind=dp), dimension(3,getNlocal()) :: t |
786 |
+ |
|
787 |
+ |
logical, intent(inout) :: do_pot, do_stress |
788 |
+ |
integer, intent(in) :: i, j |
789 |
+ |
real ( kind = dp ), intent(inout) :: rijsq |
790 |
+ |
real ( kind = dp ) :: r |
791 |
+ |
real ( kind = dp ), intent(inout) :: d(3) |
792 |
+ |
|
793 |
+ |
logical :: is_EAM_i, is_EAM_j |
794 |
+ |
|
795 |
+ |
integer :: me_i, me_j |
796 |
+ |
|
797 |
+ |
r = sqrt(rijsq) |
798 |
+ |
|
799 |
+ |
|
800 |
+ |
#ifdef IS_MPI |
801 |
+ |
if (tagRow(i) .eq. tagColumn(j)) then |
802 |
+ |
write(0,*) 'do_pair is doing', i , j, tagRow(i), tagColumn(j) |
803 |
+ |
endif |
804 |
+ |
|
805 |
+ |
me_i = atid_row(i) |
806 |
+ |
me_j = atid_col(j) |
807 |
+ |
|
808 |
+ |
#else |
809 |
+ |
|
810 |
+ |
me_i = atid(i) |
811 |
+ |
me_j = atid(j) |
812 |
+ |
|
813 |
+ |
#endif |
814 |
+ |
|
815 |
+ |
if (FF_uses_EAM .and. SimUsesEAM()) then |
816 |
+ |
call getElementProperty(atypes, me_i, "is_EAM", is_EAM_i) |
817 |
+ |
call getElementProperty(atypes, me_j, "is_EAM", is_EAM_j) |
818 |
+ |
|
819 |
+ |
if ( is_EAM_i .and. is_EAM_j ) & |
820 |
+ |
call calc_EAM_prepair_rho(i, j, d, r, rijsq ) |
821 |
+ |
endif |
822 |
+ |
end subroutine do_prepair |
823 |
+ |
|
824 |
+ |
|
825 |
+ |
|
826 |
+ |
|
827 |
+ |
subroutine do_preforce(nlocal,pot) |
828 |
+ |
integer :: nlocal |
829 |
+ |
real( kind = dp ) :: pot |
830 |
+ |
|
831 |
+ |
if (FF_uses_EAM .and. SimUsesEAM()) then |
832 |
+ |
call calc_EAM_preforce_Frho(nlocal,pot) |
833 |
+ |
endif |
834 |
+ |
|
835 |
+ |
|
836 |
+ |
end subroutine do_preforce |
837 |
+ |
|
838 |
+ |
|
839 |
|
subroutine get_interatomic_vector(q_i, q_j, d, r_sq) |
840 |
|
|
841 |
|
real (kind = dp), dimension(3) :: q_i |
842 |
|
real (kind = dp), dimension(3) :: q_j |
843 |
|
real ( kind = dp ), intent(out) :: r_sq |
844 |
< |
real( kind = dp ) :: d(3) |
845 |
< |
real( kind = dp ) :: d_old(3) |
846 |
< |
d(1:3) = q_i(1:3) - q_j(1:3) |
847 |
< |
d_old = d |
844 |
> |
real( kind = dp ) :: d(3), scaled(3) |
845 |
> |
integer i |
846 |
> |
|
847 |
> |
d(1:3) = q_j(1:3) - q_i(1:3) |
848 |
> |
|
849 |
|
! Wrap back into periodic box if necessary |
850 |
|
if ( SimUsesPBC() ) then |
851 |
|
|
852 |
< |
d(1:3) = d(1:3) - box(1:3) * sign(1.0_dp,d(1:3)) * & |
853 |
< |
int(abs(d(1:3)/box(1:3)) + 0.5_dp) |
852 |
> |
if( .not.boxIsOrthorhombic ) then |
853 |
> |
! calc the scaled coordinates. |
854 |
> |
|
855 |
> |
scaled = matmul(HmatInv, d) |
856 |
> |
|
857 |
> |
! wrap the scaled coordinates |
858 |
> |
|
859 |
> |
scaled = scaled - anint(scaled) |
860 |
> |
|
861 |
> |
|
862 |
> |
! calc the wrapped real coordinates from the wrapped scaled |
863 |
> |
! coordinates |
864 |
> |
|
865 |
> |
d = matmul(Hmat,scaled) |
866 |
> |
|
867 |
> |
else |
868 |
> |
! calc the scaled coordinates. |
869 |
> |
|
870 |
> |
do i = 1, 3 |
871 |
> |
scaled(i) = d(i) * HmatInv(i,i) |
872 |
> |
|
873 |
> |
! wrap the scaled coordinates |
874 |
> |
|
875 |
> |
scaled(i) = scaled(i) - anint(scaled(i)) |
876 |
> |
|
877 |
> |
! calc the wrapped real coordinates from the wrapped scaled |
878 |
> |
! coordinates |
879 |
> |
|
880 |
> |
d(i) = scaled(i)*Hmat(i,i) |
881 |
> |
enddo |
882 |
> |
endif |
883 |
|
|
884 |
|
endif |
885 |
+ |
|
886 |
|
r_sq = dot_product(d,d) |
887 |
< |
|
887 |
> |
|
888 |
|
end subroutine get_interatomic_vector |
889 |
< |
|
889 |
> |
|
890 |
|
subroutine check_initialization(error) |
891 |
|
integer, intent(out) :: error |
892 |
|
|
893 |
|
error = 0 |
894 |
|
! Make sure we are properly initialized. |
895 |
|
if (.not. do_forces_initialized) then |
896 |
+ |
write(*,*) "Forces not initialized" |
897 |
|
error = -1 |
898 |
|
return |
899 |
|
endif |