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!! @author Charles F. Vardeman II |
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!! @author Matthew Meineke |
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< |
!! @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 1.42 2004-01-05 22:12:11 chuckv Exp $, $Date: 2004-01-05 22:12:11 $, $Name: not supported by cvs2svn $, $Revision: 1.42 $ |
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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 |
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public :: getforcetime |
50 |
+ |
real, save :: forceTime = 0 |
51 |
+ |
real :: forceTimeInitial, forceTimeFinal |
52 |
+ |
integer :: nLoops |
53 |
+ |
#endif |
54 |
+ |
|
55 |
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logical, allocatable :: propertyMapI(:,:) |
56 |
+ |
logical, allocatable :: propertyMapJ(:,:) |
57 |
+ |
|
58 |
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contains |
59 |
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|
60 |
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subroutine setRlistDF( this_rlist ) |
61 |
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|
62 |
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real(kind=dp) :: this_rlist |
63 |
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|
64 |
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rlist = this_rlist |
65 |
+ |
rlistsq = rlist * rlist |
66 |
+ |
|
67 |
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haveRlist = .true. |
68 |
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if( havePolicies ) do_forces_initialized = .true. |
69 |
+ |
|
70 |
+ |
end subroutine setRlistDF |
71 |
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|
72 |
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subroutine init_FF(LJMIXPOLICY, use_RF_c, thisStat) |
73 |
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|
74 |
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integer, intent(in) :: LJMIXPOLICY |
116 |
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!! check to make sure the FF_uses_RF setting makes sense |
117 |
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|
118 |
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if (FF_uses_dipoles) then |
90 |
– |
rrf = getRrf() |
91 |
– |
rt = getRt() |
92 |
– |
call initialize_dipole(rrf, rt) |
119 |
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if (FF_uses_RF) then |
120 |
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dielect = getDielect() |
121 |
< |
call initialize_rf(rrf, rt, dielect) |
121 |
> |
call initialize_rf(dielect) |
122 |
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endif |
123 |
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else |
124 |
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if (FF_uses_RF) then |
126 |
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thisStat = -1 |
127 |
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return |
128 |
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endif |
129 |
< |
endif |
129 |
> |
endif |
130 |
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|
131 |
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if (FF_uses_LJ) then |
132 |
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|
107 |
– |
call getRcut(rcut) |
108 |
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|
133 |
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select case (LJMIXPOLICY) |
134 |
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case (LB_MIXING_RULE) |
135 |
< |
call init_lj_FF(LB_MIXING_RULE, rcut, my_status) |
135 |
> |
call init_lj_FF(LB_MIXING_RULE, my_status) |
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case (EXPLICIT_MIXING_RULE) |
137 |
< |
call init_lj_FF(EXPLICIT_MIXING_RULE, rcut, my_status) |
137 |
> |
call init_lj_FF(EXPLICIT_MIXING_RULE, my_status) |
138 |
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case default |
139 |
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write(default_error,*) 'unknown LJ Mixing Policy!' |
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thisStat = -1 |
153 |
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return |
154 |
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end if |
155 |
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endif |
156 |
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|
157 |
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|
158 |
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if (FF_uses_EAM) then |
159 |
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call init_EAM_FF(my_status) |
160 |
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if (my_status /= 0) then |
161 |
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write(*,*) "init_EAM_FF returned a bad status" |
162 |
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thisStat = -1 |
163 |
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return |
164 |
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end if |
165 |
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endif |
166 |
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|
167 |
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|
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|
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if (FF_uses_GB) then |
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call check_gb_pair_FF(my_status) |
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|
177 |
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if (FF_uses_GB .and. FF_uses_LJ) then |
178 |
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endif |
179 |
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if (.not. do_forces_initialized) then |
180 |
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!! Create neighbor lists |
181 |
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call expandNeighborList(getNlocal(), my_status) |
182 |
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if (my_Status /= 0) then |
183 |
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write(default_error,*) "SimSetup: ExpandNeighborList returned error." |
184 |
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thisStat = -1 |
185 |
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return |
186 |
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endif |
187 |
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endif |
188 |
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|
189 |
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|
190 |
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havePolicies = .true. |
191 |
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if( haveRlist ) do_forces_initialized = .true. |
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|
145 |
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do_forces_initialized = .true. |
146 |
– |
|
193 |
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end subroutine init_FF |
194 |
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|
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|
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real ( kind = dp ), dimension(3,getNlocal()) :: f |
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!! Torsion array provided by C, dimensioned by getNlocal |
209 |
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real( kind = dp ), dimension(3,getNlocal()) :: t |
210 |
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|
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!! Stress Tensor |
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real( kind = dp), dimension(9) :: tau |
213 |
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real ( kind = dp ) :: pot |
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logical ( kind = 2) :: do_pot_c, do_stress_c |
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logical :: do_pot |
216 |
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logical :: do_stress |
217 |
< |
#ifdef IS_MPI |
217 |
> |
#ifdef IS_MPI |
218 |
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real( kind = DP ) :: pot_local |
219 |
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integer :: nrow |
220 |
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integer :: ncol |
221 |
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integer :: nprocs |
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#endif |
223 |
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integer :: nlocal |
224 |
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integer :: natoms |
225 |
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logical :: update_nlist |
226 |
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integer :: i, j, jbeg, jend, jnab |
227 |
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integer :: nlist |
228 |
< |
real( kind = DP ) :: rijsq, rlistsq, rcutsq, rlist, rcut |
228 |
> |
real( kind = DP ) :: rijsq |
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real(kind=dp),dimension(3) :: d |
230 |
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real(kind=dp) :: rfpot, mu_i, virial |
231 |
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integer :: me_i |
234 |
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integer :: listerror, error |
235 |
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integer :: localError |
236 |
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|
237 |
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real(kind=dp) :: listSkin = 1.0 |
238 |
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|
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!! initialize local variables |
240 |
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|
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#ifdef IS_MPI |
242 |
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pot_local = 0.0_dp |
243 |
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nlocal = getNlocal() |
244 |
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nrow = getNrow(plan_row) |
245 |
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ncol = getNcol(plan_col) |
248 |
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natoms = nlocal |
249 |
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#endif |
250 |
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|
200 |
– |
call getRcut(rcut,rc2=rcutsq) |
201 |
– |
call getRlist(rlist,rlistsq) |
202 |
– |
|
251 |
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call check_initialization(localError) |
252 |
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if ( localError .ne. 0 ) then |
253 |
+ |
call handleError("do_force_loop","Not Initialized") |
254 |
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error = -1 |
255 |
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return |
256 |
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end if |
258 |
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|
259 |
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do_pot = do_pot_c |
260 |
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do_stress = do_stress_c |
261 |
+ |
|
262 |
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|
263 |
+ |
#ifdef IS_MPI |
264 |
+ |
if (.not.allocated(propertyMapI)) then |
265 |
+ |
allocate(propertyMapI(5,getNrow()) |
266 |
+ |
endif |
267 |
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|
268 |
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do i = 1, nrow |
269 |
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me_i = atid_row(i) |
270 |
+ |
#else |
271 |
+ |
if (.not.allocated(propertyMapI)) then |
272 |
+ |
allocate(propertyMapI(5,getNlocal()) |
273 |
+ |
endif |
274 |
+ |
|
275 |
+ |
do i = 1, natoms |
276 |
+ |
me_i = atid(i) |
277 |
+ |
#endif |
278 |
+ |
|
279 |
+ |
propertyMapI(1:5,i) = .false. |
280 |
+ |
|
281 |
+ |
call getElementProperty(atypes, me_i, "propertyPack", propPack_i) |
282 |
+ |
|
283 |
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! unpack the properties |
284 |
+ |
|
285 |
+ |
if (iand(propPack_i, LJ_PROPERTY_MASK) .eq. LJ_PROPERTY_MASK) & |
286 |
+ |
propertyMapI(1, i) = .true. |
287 |
+ |
if (iand(propPack_i, DP_PROPERTY_MASK) .eq. DP_PROPERTY_MASK) & |
288 |
+ |
propertyMapI(2, i) = .true. |
289 |
+ |
if (iand(propPack_i, STICKY_PROPERTY_MASK) .eq. STICKY_PROPERTY_MASK) & |
290 |
+ |
propertyMapI(3, i) = .true. |
291 |
+ |
if (iand(propPack_i, GB_PROPERTY_MASK) .eq. GB_PROPERTY_MASK) & |
292 |
+ |
propertyMapI(4, i) = .true. |
293 |
+ |
if (iand(propPack_i, EAM_PROPERTY_MASK) .eq. EAM_PROPERTY_MASK) & |
294 |
+ |
propertyMapI(5, i) = .true. |
295 |
+ |
|
296 |
+ |
end do |
297 |
+ |
|
298 |
+ |
#ifdef IS_MPI |
299 |
+ |
if (.not.allocated(propertyMapJ)) then |
300 |
+ |
allocate(propertyMapJ(5,getNcol()) |
301 |
+ |
endif |
302 |
+ |
|
303 |
+ |
do j = 1, ncol |
304 |
+ |
me_j = atid_col(j) |
305 |
+ |
#else |
306 |
+ |
if (.not.allocated(propertyMapJ)) then |
307 |
+ |
allocate(propertyMapJ(5,getNlocal()) |
308 |
+ |
endif |
309 |
+ |
|
310 |
+ |
do j = 1, natoms |
311 |
+ |
me_j = atid(j) |
312 |
+ |
#endif |
313 |
+ |
|
314 |
+ |
propertyMapJ(1:5,j) = .false. |
315 |
+ |
|
316 |
+ |
call getElementProperty(atypes, me_j, "propertyPack", propPack_j) |
317 |
+ |
|
318 |
+ |
! unpack the properties |
319 |
+ |
|
320 |
+ |
if (iand(propPack_j, LJ_PROPERTY_MASK) .eq. LJ_PROPERTY_MASK) & |
321 |
+ |
propertyMapJ(1, j) = .true. |
322 |
+ |
if (iand(propPack_j, DP_PROPERTY_MASK) .eq. DP_PROPERTY_MASK) & |
323 |
+ |
propertyMapJ(2, j) = .true. |
324 |
+ |
if (iand(propPack_j, STICKY_PROPERTY_MASK) .eq. STICKY_PROPERTY_MASK) & |
325 |
+ |
propertyMapJ(3, j) = .true. |
326 |
+ |
if (iand(propPack_j, GB_PROPERTY_MASK) .eq. GB_PROPERTY_MASK) & |
327 |
+ |
propertyMapJ(4, j) = .true. |
328 |
+ |
if (iand(propPack_j, EAM_PROPERTY_MASK) .eq. EAM_PROPERTY_MASK) & |
329 |
+ |
propertyMapJ(5, j) = .true. |
330 |
|
|
331 |
+ |
end do |
332 |
+ |
|
333 |
|
! Gather all information needed by all force loops: |
334 |
|
|
335 |
|
#ifdef IS_MPI |
346 |
|
endif |
347 |
|
|
348 |
|
#endif |
349 |
< |
|
349 |
> |
|
350 |
> |
!! Begin force loop timing: |
351 |
> |
#ifdef PROFILE |
352 |
> |
call cpu_time(forceTimeInitial) |
353 |
> |
nloops = nloops + 1 |
354 |
> |
#endif |
355 |
> |
|
356 |
|
if (FF_RequiresPrepairCalc() .and. SimRequiresPrepairCalc()) then |
357 |
|
!! See if we need to update neighbor lists |
358 |
< |
call checkNeighborList(nlocal, q, rcut, rlist, update_nlist) |
358 |
> |
call checkNeighborList(nlocal, q, listSkin, update_nlist) |
359 |
|
!! if_mpi_gather_stuff_for_prepair |
360 |
|
!! do_prepair_loop_if_needed |
361 |
|
!! if_mpi_scatter_stuff_from_prepair |
362 |
|
!! if_mpi_gather_stuff_from_prepair_to_main_loop |
363 |
< |
else |
364 |
< |
!! See if we need to update neighbor lists |
365 |
< |
call checkNeighborList(nlocal, q, rcut, rlist, update_nlist) |
363 |
> |
|
364 |
> |
!--------------------PREFORCE LOOP----------->>>>>>>>>>>>>>>>>>>>>>>>>>> |
365 |
> |
#ifdef IS_MPI |
366 |
> |
|
367 |
> |
if (update_nlist) then |
368 |
> |
|
369 |
> |
!! save current configuration, construct neighbor list, |
370 |
> |
!! and calculate forces |
371 |
> |
call saveNeighborList(nlocal, q) |
372 |
> |
|
373 |
> |
neighborListSize = size(list) |
374 |
> |
nlist = 0 |
375 |
> |
|
376 |
> |
do i = 1, nrow |
377 |
> |
point(i) = nlist + 1 |
378 |
> |
|
379 |
> |
prepair_inner: do j = 1, ncol |
380 |
> |
|
381 |
> |
if (skipThisPair(i,j)) cycle prepair_inner |
382 |
> |
|
383 |
> |
call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) |
384 |
> |
|
385 |
> |
if (rijsq < rlistsq) then |
386 |
> |
|
387 |
> |
nlist = nlist + 1 |
388 |
> |
|
389 |
> |
if (nlist > neighborListSize) then |
390 |
> |
call expandNeighborList(nlocal, listerror) |
391 |
> |
if (listerror /= 0) then |
392 |
> |
error = -1 |
393 |
> |
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
394 |
> |
return |
395 |
> |
end if |
396 |
> |
neighborListSize = size(list) |
397 |
> |
endif |
398 |
> |
|
399 |
> |
list(nlist) = j |
400 |
> |
call do_prepair(i, j, rijsq, d, do_pot, do_stress, u_l, A, f, t, pot_local) |
401 |
> |
endif |
402 |
> |
enddo prepair_inner |
403 |
> |
enddo |
404 |
> |
|
405 |
> |
point(nrow + 1) = nlist + 1 |
406 |
> |
|
407 |
> |
else !! (of update_check) |
408 |
> |
|
409 |
> |
! use the list to find the neighbors |
410 |
> |
do i = 1, nrow |
411 |
> |
JBEG = POINT(i) |
412 |
> |
JEND = POINT(i+1) - 1 |
413 |
> |
! check thiat molecule i has neighbors |
414 |
> |
if (jbeg .le. jend) then |
415 |
> |
|
416 |
> |
do jnab = jbeg, jend |
417 |
> |
j = list(jnab) |
418 |
> |
|
419 |
> |
call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) |
420 |
> |
call do_prepair(i, j, rijsq, d, do_pot, do_stress, & |
421 |
> |
u_l, A, f, t, pot_local) |
422 |
> |
|
423 |
> |
enddo |
424 |
> |
endif |
425 |
> |
enddo |
426 |
|
endif |
427 |
|
|
428 |
< |
#ifdef IS_MPI |
428 |
> |
#else |
429 |
|
|
430 |
|
if (update_nlist) then |
431 |
|
|
432 |
+ |
! save current configuration, contruct neighbor list, |
433 |
+ |
! and calculate forces |
434 |
+ |
call saveNeighborList(natoms, q) |
435 |
+ |
|
436 |
+ |
neighborListSize = size(list) |
437 |
+ |
|
438 |
+ |
nlist = 0 |
439 |
+ |
|
440 |
+ |
do i = 1, natoms-1 |
441 |
+ |
point(i) = nlist + 1 |
442 |
+ |
|
443 |
+ |
prepair_inner: do j = i+1, natoms |
444 |
+ |
|
445 |
+ |
if (skipThisPair(i,j)) cycle prepair_inner |
446 |
+ |
|
447 |
+ |
call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
448 |
+ |
|
449 |
+ |
|
450 |
+ |
if (rijsq < rlistsq) then |
451 |
+ |
|
452 |
+ |
|
453 |
+ |
nlist = nlist + 1 |
454 |
+ |
|
455 |
+ |
if (nlist > neighborListSize) then |
456 |
+ |
call expandNeighborList(natoms, listerror) |
457 |
+ |
if (listerror /= 0) then |
458 |
+ |
error = -1 |
459 |
+ |
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
460 |
+ |
return |
461 |
+ |
end if |
462 |
+ |
neighborListSize = size(list) |
463 |
+ |
endif |
464 |
+ |
|
465 |
+ |
list(nlist) = j |
466 |
+ |
|
467 |
+ |
call do_prepair(i, j, rijsq, d, do_pot, do_stress, & |
468 |
+ |
u_l, A, f, t, pot) |
469 |
+ |
|
470 |
+ |
endif |
471 |
+ |
enddo prepair_inner |
472 |
+ |
enddo |
473 |
+ |
|
474 |
+ |
point(natoms) = nlist + 1 |
475 |
+ |
|
476 |
+ |
else !! (update) |
477 |
+ |
|
478 |
+ |
! use the list to find the neighbors |
479 |
+ |
do i = 1, natoms-1 |
480 |
+ |
JBEG = POINT(i) |
481 |
+ |
JEND = POINT(i+1) - 1 |
482 |
+ |
! check thiat molecule i has neighbors |
483 |
+ |
if (jbeg .le. jend) then |
484 |
+ |
|
485 |
+ |
do jnab = jbeg, jend |
486 |
+ |
j = list(jnab) |
487 |
+ |
|
488 |
+ |
call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
489 |
+ |
call do_prepair(i, j, rijsq, d, do_pot, do_stress, & |
490 |
+ |
u_l, A, f, t, pot) |
491 |
+ |
|
492 |
+ |
enddo |
493 |
+ |
endif |
494 |
+ |
enddo |
495 |
+ |
endif |
496 |
+ |
#endif |
497 |
+ |
!! Do rest of preforce calculations |
498 |
+ |
!! do necessary preforce calculations |
499 |
+ |
call do_preforce(nlocal,pot) |
500 |
+ |
! we have already updated the neighbor list set it to false... |
501 |
+ |
update_nlist = .false. |
502 |
+ |
else |
503 |
+ |
!! See if we need to update neighbor lists for non pre-pair |
504 |
+ |
call checkNeighborList(nlocal, q, listSkin, update_nlist) |
505 |
+ |
endif |
506 |
+ |
|
507 |
+ |
|
508 |
+ |
|
509 |
+ |
|
510 |
+ |
|
511 |
+ |
!---------------------------------MAIN Pair LOOP->>>>>>>>>>>>>>>>>>>>>>>>>>>> |
512 |
+ |
|
513 |
+ |
|
514 |
+ |
|
515 |
+ |
|
516 |
+ |
|
517 |
+ |
#ifdef IS_MPI |
518 |
+ |
|
519 |
+ |
if (update_nlist) then |
520 |
|
!! save current configuration, construct neighbor list, |
521 |
|
!! and calculate forces |
522 |
< |
call saveNeighborList(q) |
522 |
> |
call saveNeighborList(nlocal, q) |
523 |
|
|
524 |
|
neighborListSize = size(list) |
525 |
|
nlist = 0 |
526 |
|
|
527 |
|
do i = 1, nrow |
528 |
+ |
|
529 |
|
point(i) = nlist + 1 |
530 |
|
|
531 |
|
inner: do j = 1, ncol |
534 |
|
|
535 |
|
call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) |
536 |
|
|
537 |
< |
if (rijsq < rlistsq) then |
537 |
> |
if (rijsq < rlistsq) then |
538 |
|
|
539 |
|
nlist = nlist + 1 |
540 |
|
|
550 |
|
|
551 |
|
list(nlist) = j |
552 |
|
|
553 |
< |
if (rijsq < rcutsq) then |
554 |
< |
call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
555 |
< |
u_l, A, f, t,pot) |
281 |
< |
endif |
553 |
> |
call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
554 |
> |
u_l, A, f, t, pot_local) |
555 |
> |
|
556 |
|
endif |
557 |
|
enddo inner |
558 |
|
enddo |
573 |
|
|
574 |
|
call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) |
575 |
|
call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
576 |
< |
u_l, A, f, t,pot) |
576 |
> |
u_l, A, f, t, pot_local) |
577 |
|
|
578 |
|
enddo |
579 |
|
endif |
583 |
|
#else |
584 |
|
|
585 |
|
if (update_nlist) then |
586 |
< |
|
586 |
> |
|
587 |
|
! save current configuration, contruct neighbor list, |
588 |
|
! and calculate forces |
589 |
< |
call saveNeighborList(q) |
589 |
> |
call saveNeighborList(natoms, q) |
590 |
|
|
591 |
|
neighborListSize = size(list) |
592 |
|
|
602 |
|
call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
603 |
|
|
604 |
|
|
605 |
< |
if (rijsq < rlistsq) then |
605 |
> |
if (rijsq < rlistsq) then |
606 |
|
|
607 |
|
nlist = nlist + 1 |
608 |
|
|
618 |
|
|
619 |
|
list(nlist) = j |
620 |
|
|
621 |
< |
if (rijsq < rcutsq) then |
622 |
< |
call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
623 |
< |
u_l, A, f, t,pot) |
350 |
< |
endif |
621 |
> |
call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
622 |
> |
u_l, A, f, t, pot) |
623 |
> |
|
624 |
|
endif |
625 |
|
enddo inner |
626 |
|
enddo |
641 |
|
|
642 |
|
call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
643 |
|
call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
644 |
< |
u_l, A, f, t,pot) |
644 |
> |
u_l, A, f, t, pot) |
645 |
|
|
646 |
|
enddo |
647 |
|
endif |
651 |
|
#endif |
652 |
|
|
653 |
|
! phew, done with main loop. |
654 |
< |
|
654 |
> |
|
655 |
> |
!! Do timing |
656 |
> |
#ifdef PROFILE |
657 |
> |
call cpu_time(forceTimeFinal) |
658 |
> |
forceTime = forceTime + forceTimeFinal - forceTimeInitial |
659 |
> |
#endif |
660 |
> |
|
661 |
> |
|
662 |
|
#ifdef IS_MPI |
663 |
|
!!distribute forces |
664 |
|
|
691 |
|
if (do_pot) then |
692 |
|
! scatter/gather pot_row into the members of my column |
693 |
|
call scatter(pot_Row, pot_Temp, plan_row) |
694 |
< |
|
694 |
> |
|
695 |
|
! scatter/gather pot_local into all other procs |
696 |
|
! add resultant to get total pot |
697 |
|
do i = 1, nlocal |
698 |
|
pot_local = pot_local + pot_Temp(i) |
699 |
|
enddo |
700 |
+ |
|
701 |
+ |
pot_Temp = 0.0_DP |
702 |
|
|
421 |
– |
pot_Temp = 0.0_DP |
422 |
– |
|
703 |
|
call scatter(pot_Col, pot_Temp, plan_col) |
704 |
|
do i = 1, nlocal |
705 |
|
pot_local = pot_local + pot_Temp(i) |
706 |
|
enddo |
707 |
< |
|
707 |
> |
|
708 |
|
endif |
709 |
|
#endif |
710 |
|
|
752 |
|
#ifdef IS_MPI |
753 |
|
|
754 |
|
if (do_pot) then |
755 |
< |
write(*,*) "Fortran is on pot:, pot, pot_local ", pot,pot_local |
476 |
< |
pot = pot_local |
755 |
> |
pot = pot + pot_local |
756 |
|
!! we assume the c code will do the allreduce to get the total potential |
757 |
|
!! we could do it right here if we needed to... |
758 |
|
endif |
759 |
|
|
760 |
|
if (do_stress) then |
761 |
< |
call mpi_allreduce(tau, tau_Temp,9,mpi_double_precision,mpi_sum, & |
761 |
> |
call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, & |
762 |
|
mpi_comm_world,mpi_err) |
763 |
< |
call mpi_allreduce(virial, virial_Temp,1,mpi_double_precision,mpi_sum, & |
763 |
> |
call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, & |
764 |
|
mpi_comm_world,mpi_err) |
765 |
|
endif |
766 |
|
|
770 |
|
tau = tau_Temp |
771 |
|
virial = virial_Temp |
772 |
|
endif |
773 |
< |
|
773 |
> |
|
774 |
|
#endif |
775 |
|
|
776 |
+ |
|
777 |
+ |
|
778 |
|
end subroutine do_force_loop |
779 |
|
|
780 |
< |
subroutine do_pair(i, j, rijsq, d, do_pot, do_stress, u_l, A, f, t,pot) |
780 |
> |
subroutine do_pair(i, j, rijsq, d, do_pot, do_stress, u_l, A, f, t, pot) |
781 |
|
|
782 |
|
real( kind = dp ) :: pot |
783 |
< |
real( kind = dp ), dimension(:,:) :: u_l |
784 |
< |
real (kind=dp), dimension(:,:) :: A |
785 |
< |
real (kind=dp), dimension(:,:) :: f |
786 |
< |
real (kind=dp), dimension(:,:) :: t |
783 |
> |
real( kind = dp ), dimension(3,getNlocal()) :: u_l |
784 |
> |
real (kind=dp), dimension(9,getNlocal()) :: A |
785 |
> |
real (kind=dp), dimension(3,getNlocal()) :: f |
786 |
> |
real (kind=dp), dimension(3,getNlocal()) :: t |
787 |
|
|
788 |
|
logical, intent(inout) :: do_pot, do_stress |
789 |
|
integer, intent(in) :: i, j |
793 |
|
logical :: is_LJ_i, is_LJ_j |
794 |
|
logical :: is_DP_i, is_DP_j |
795 |
|
logical :: is_GB_i, is_GB_j |
796 |
+ |
logical :: is_EAM_i,is_EAM_j |
797 |
|
logical :: is_Sticky_i, is_Sticky_j |
798 |
|
integer :: me_i, me_j |
799 |
< |
|
799 |
> |
integer :: propPack_i |
800 |
> |
integer :: propPack_j |
801 |
|
r = sqrt(rijsq) |
802 |
|
|
803 |
|
#ifdef IS_MPI |
804 |
+ |
if (tagRow(i) .eq. tagColumn(j)) then |
805 |
+ |
write(0,*) 'do_pair is doing', i , j, tagRow(i), tagColumn(j) |
806 |
+ |
endif |
807 |
|
|
808 |
|
me_i = atid_row(i) |
809 |
|
me_j = atid_col(j) |
814 |
|
me_j = atid(j) |
815 |
|
|
816 |
|
#endif |
817 |
< |
|
817 |
> |
|
818 |
|
if (FF_uses_LJ .and. SimUsesLJ()) then |
533 |
– |
call getElementProperty(atypes, me_i, "is_LJ", is_LJ_i) |
534 |
– |
call getElementProperty(atypes, me_j, "is_LJ", is_LJ_j) |
819 |
|
|
820 |
< |
if ( is_LJ_i .and. is_LJ_j ) & |
820 |
> |
if ( propertyMapI(1, me_i) .and. propertyMapJ(1, me_j) ) & |
821 |
|
call do_lj_pair(i, j, d, r, rijsq, pot, f, do_pot, do_stress) |
822 |
+ |
|
823 |
|
endif |
824 |
|
|
825 |
|
if (FF_uses_dipoles .and. SimUsesDipoles()) then |
541 |
– |
call getElementProperty(atypes, me_i, "is_DP", is_DP_i) |
542 |
– |
call getElementProperty(atypes, me_j, "is_DP", is_DP_j) |
826 |
|
|
827 |
< |
if ( is_DP_i .and. is_DP_j ) then |
545 |
< |
|
827 |
> |
if ( propertyMapI(2, me_i) .and. propertyMapJ(2, me_j)) then |
828 |
|
call do_dipole_pair(i, j, d, r, rijsq, pot, u_l, f, t, & |
829 |
|
do_pot, do_stress) |
830 |
|
if (FF_uses_RF .and. SimUsesRF()) then |
837 |
|
|
838 |
|
if (FF_uses_Sticky .and. SimUsesSticky()) then |
839 |
|
|
840 |
< |
call getElementProperty(atypes, me_i, "is_Sticky", is_Sticky_i) |
559 |
< |
call getElementProperty(atypes, me_j, "is_Sticky", is_Sticky_j) |
560 |
< |
|
561 |
< |
if ( is_Sticky_i .and. is_Sticky_j ) then |
840 |
> |
if ( propertyMapI(3, me_i) .and. propertyMapJ(3, me_j)) then |
841 |
|
call do_sticky_pair(i, j, d, r, rijsq, A, pot, f, t, & |
842 |
|
do_pot, do_stress) |
843 |
|
endif |
845 |
|
|
846 |
|
|
847 |
|
if (FF_uses_GB .and. SimUsesGB()) then |
569 |
– |
|
570 |
– |
call getElementProperty(atypes, me_i, "is_GB", is_GB_i) |
571 |
– |
call getElementProperty(atypes, me_j, "is_GB", is_GB_j) |
848 |
|
|
849 |
< |
if ( is_GB_i .and. is_GB_j ) then |
849 |
> |
if ( propertyMapI(4, me_i) .and. propertyMapJ(4, me_j)) then |
850 |
|
call do_gb_pair(i, j, d, r, rijsq, u_l, pot, f, t, & |
851 |
|
do_pot, do_stress) |
852 |
|
endif |
853 |
+ |
|
854 |
|
endif |
855 |
|
|
856 |
+ |
|
857 |
+ |
|
858 |
+ |
if (FF_uses_EAM .and. SimUsesEAM()) then |
859 |
+ |
|
860 |
+ |
if ( propertyMapI(5, me_i) .and. propertyMapJ(5, me_j)) then |
861 |
+ |
call do_eam_pair(i, j, d, r, rijsq, pot, f, do_pot, do_stress) |
862 |
+ |
endif |
863 |
+ |
|
864 |
+ |
endif |
865 |
+ |
|
866 |
|
end subroutine do_pair |
867 |
+ |
|
868 |
+ |
|
869 |
+ |
|
870 |
+ |
subroutine do_prepair(i, j, rijsq, d, do_pot, do_stress, u_l, A, f, t, pot) |
871 |
+ |
real( kind = dp ) :: pot |
872 |
+ |
real( kind = dp ), dimension(3,getNlocal()) :: u_l |
873 |
+ |
real (kind=dp), dimension(9,getNlocal()) :: A |
874 |
+ |
real (kind=dp), dimension(3,getNlocal()) :: f |
875 |
+ |
real (kind=dp), dimension(3,getNlocal()) :: t |
876 |
+ |
|
877 |
+ |
logical, intent(inout) :: do_pot, do_stress |
878 |
+ |
integer, intent(in) :: i, j |
879 |
+ |
real ( kind = dp ), intent(inout) :: rijsq |
880 |
+ |
real ( kind = dp ) :: r |
881 |
+ |
real ( kind = dp ), intent(inout) :: d(3) |
882 |
+ |
|
883 |
+ |
logical :: is_EAM_i, is_EAM_j |
884 |
+ |
|
885 |
+ |
integer :: me_i, me_j |
886 |
+ |
|
887 |
+ |
r = sqrt(rijsq) |
888 |
+ |
|
889 |
|
|
890 |
+ |
#ifdef IS_MPI |
891 |
+ |
if (tagRow(i) .eq. tagColumn(j)) then |
892 |
+ |
write(0,*) 'do_pair is doing', i , j, tagRow(i), tagColumn(j) |
893 |
+ |
endif |
894 |
+ |
|
895 |
+ |
me_i = atid_row(i) |
896 |
+ |
me_j = atid_col(j) |
897 |
+ |
|
898 |
+ |
#else |
899 |
+ |
|
900 |
+ |
me_i = atid(i) |
901 |
+ |
me_j = atid(j) |
902 |
+ |
|
903 |
+ |
#endif |
904 |
+ |
|
905 |
+ |
if (FF_uses_EAM .and. SimUsesEAM()) then |
906 |
+ |
call getElementProperty(atypes, me_i, "is_EAM", is_EAM_i) |
907 |
+ |
call getElementProperty(atypes, me_j, "is_EAM", is_EAM_j) |
908 |
+ |
|
909 |
+ |
if ( is_EAM_i .and. is_EAM_j ) & |
910 |
+ |
call calc_EAM_prepair_rho(i, j, d, r, rijsq ) |
911 |
+ |
endif |
912 |
|
|
913 |
+ |
end subroutine do_prepair |
914 |
+ |
|
915 |
+ |
|
916 |
+ |
|
917 |
+ |
|
918 |
+ |
subroutine do_preforce(nlocal,pot) |
919 |
+ |
integer :: nlocal |
920 |
+ |
real( kind = dp ) :: pot |
921 |
+ |
|
922 |
+ |
if (FF_uses_EAM .and. SimUsesEAM()) then |
923 |
+ |
call calc_EAM_preforce_Frho(nlocal,pot) |
924 |
+ |
endif |
925 |
+ |
|
926 |
+ |
|
927 |
+ |
end subroutine do_preforce |
928 |
+ |
|
929 |
+ |
|
930 |
|
subroutine get_interatomic_vector(q_i, q_j, d, r_sq) |
931 |
|
|
932 |
|
real (kind = dp), dimension(3) :: q_i |
933 |
|
real (kind = dp), dimension(3) :: q_j |
934 |
|
real ( kind = dp ), intent(out) :: r_sq |
935 |
< |
real( kind = dp ) :: d(3) |
936 |
< |
real( kind = dp ) :: d_old(3) |
937 |
< |
d(1:3) = q_i(1:3) - q_j(1:3) |
938 |
< |
d_old = d |
935 |
> |
real( kind = dp ) :: d(3), scaled(3) |
936 |
> |
integer i |
937 |
> |
|
938 |
> |
d(1:3) = q_j(1:3) - q_i(1:3) |
939 |
> |
|
940 |
|
! Wrap back into periodic box if necessary |
941 |
|
if ( SimUsesPBC() ) then |
942 |
|
|
943 |
< |
d(1:3) = d(1:3) - box(1:3) * sign(1.0_dp,d(1:3)) * & |
944 |
< |
int(abs(d(1:3)/box(1:3)) + 0.5_dp) |
943 |
> |
if( .not.boxIsOrthorhombic ) then |
944 |
> |
! calc the scaled coordinates. |
945 |
> |
|
946 |
> |
scaled = matmul(HmatInv, d) |
947 |
> |
|
948 |
> |
! wrap the scaled coordinates |
949 |
> |
|
950 |
> |
scaled = scaled - anint(scaled) |
951 |
> |
|
952 |
> |
|
953 |
> |
! calc the wrapped real coordinates from the wrapped scaled |
954 |
> |
! coordinates |
955 |
> |
|
956 |
> |
d = matmul(Hmat,scaled) |
957 |
> |
|
958 |
> |
else |
959 |
> |
! calc the scaled coordinates. |
960 |
> |
|
961 |
> |
do i = 1, 3 |
962 |
> |
scaled(i) = d(i) * HmatInv(i,i) |
963 |
> |
|
964 |
> |
! wrap the scaled coordinates |
965 |
> |
|
966 |
> |
scaled(i) = scaled(i) - anint(scaled(i)) |
967 |
> |
|
968 |
> |
! calc the wrapped real coordinates from the wrapped scaled |
969 |
> |
! coordinates |
970 |
> |
|
971 |
> |
d(i) = scaled(i)*Hmat(i,i) |
972 |
> |
enddo |
973 |
> |
endif |
974 |
|
|
975 |
|
endif |
976 |
+ |
|
977 |
|
r_sq = dot_product(d,d) |
978 |
< |
|
978 |
> |
|
979 |
|
end subroutine get_interatomic_vector |
980 |
< |
|
980 |
> |
|
981 |
|
subroutine check_initialization(error) |
982 |
|
integer, intent(out) :: error |
983 |
|
|
984 |
|
error = 0 |
985 |
|
! Make sure we are properly initialized. |
986 |
|
if (.not. do_forces_initialized) then |
987 |
+ |
write(*,*) "Forces not initialized" |
988 |
|
error = -1 |
989 |
|
return |
990 |
|
endif |
1032 |
|
|
1033 |
|
#endif |
1034 |
|
|
1035 |
+ |
|
1036 |
+ |
if (FF_uses_EAM .and. SimUsesEAM()) then |
1037 |
+ |
call clean_EAM() |
1038 |
+ |
endif |
1039 |
+ |
|
1040 |
+ |
|
1041 |
+ |
|
1042 |
+ |
|
1043 |
+ |
|
1044 |
|
rf = 0.0_dp |
1045 |
|
tau_Temp = 0.0_dp |
1046 |
|
virial_Temp = 0.0_dp |
658 |
– |
|
1047 |
|
end subroutine zero_work_arrays |
1048 |
|
|
1049 |
|
function skipThisPair(atom1, atom2) result(skip_it) |
1087 |
|
#else |
1088 |
|
unique_id_2 = atom2 |
1089 |
|
#endif |
1090 |
< |
|
1090 |
> |
|
1091 |
|
#ifdef IS_MPI |
1092 |
|
!! this situation should only arise in MPI simulations |
1093 |
|
if (unique_id_1 == unique_id_2) then |
1097 |
|
|
1098 |
|
!! this prevents us from doing the pair on multiple processors |
1099 |
|
if (unique_id_1 < unique_id_2) then |
1100 |
< |
if (mod(unique_id_1 + unique_id_2,2) == 0) skip_it = .true. |
1101 |
< |
return |
1100 |
> |
if (mod(unique_id_1 + unique_id_2,2) == 0) then |
1101 |
> |
skip_it = .true. |
1102 |
> |
return |
1103 |
> |
endif |
1104 |
|
else |
1105 |
< |
if (mod(unique_id_1 + unique_id_2,2) == 1) skip_it = .true. |
1106 |
< |
return |
1105 |
> |
if (mod(unique_id_1 + unique_id_2,2) == 1) then |
1106 |
> |
skip_it = .true. |
1107 |
> |
return |
1108 |
> |
endif |
1109 |
|
endif |
1110 |
|
#endif |
1111 |
< |
|
1111 |
> |
|
1112 |
|
!! the rest of these situations can happen in all simulations: |
1113 |
|
do i = 1, nExcludes_global |
1114 |
|
if ((excludesGlobal(i) == unique_id_1) .or. & |
1117 |
|
return |
1118 |
|
endif |
1119 |
|
enddo |
1120 |
< |
|
1120 |
> |
|
1121 |
|
do i = 1, nExcludes_local |
1122 |
|
if (excludesLocal(1,i) == unique_id_1) then |
1123 |
|
if (excludesLocal(2,i) == unique_id_2) then |
1153 |
|
doesit = FF_uses_RF |
1154 |
|
end function FF_RequiresPostpairCalc |
1155 |
|
|
1156 |
+ |
#ifdef PROFILE |
1157 |
+ |
function getforcetime() result(totalforcetime) |
1158 |
+ |
real(kind=dp) :: totalforcetime |
1159 |
+ |
totalforcetime = forcetime |
1160 |
+ |
end function getforcetime |
1161 |
+ |
#endif |
1162 |
+ |
|
1163 |
+ |
!! This cleans componets of force arrays belonging only to fortran |
1164 |
+ |
|
1165 |
|
end module do_Forces |