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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 1.13 2003-04-08 22:38:43 chuckv Exp $, $Date: 2003-04-08 22:38:43 $, $Name: not supported by cvs2svn $, $Revision: 1.13 $ |
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!! @version $Id: do_Forces.F90,v 1.49 2004-04-15 16:18:26 tim Exp $, $Date: 2004-04-15 16:18:26 $, $Name: not supported by cvs2svn $, $Revision: 1.49 $ |
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module do_Forces |
10 |
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use force_globals |
15 |
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use lj |
16 |
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use sticky_pair |
17 |
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use dipole_dipole |
18 |
+ |
use charge_charge |
19 |
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use reaction_field |
20 |
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use gb_pair |
21 |
+ |
use vector_class |
22 |
+ |
use eam |
23 |
+ |
use status |
24 |
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#ifdef IS_MPI |
25 |
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use mpiSimulation |
26 |
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#endif |
31 |
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#define __FORTRAN90 |
32 |
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#include "fForceField.h" |
33 |
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|
34 |
< |
logical, save :: do_forces_initialized = .false. |
34 |
> |
logical, save :: haveRlist = .false. |
35 |
> |
logical, save :: haveNeighborList = .false. |
36 |
> |
logical, save :: havePolicies = .false. |
37 |
> |
logical, save :: haveSIMvariables = .false. |
38 |
> |
logical, save :: havePropertyMap = .false. |
39 |
> |
logical, save :: haveSaneForceField = .false. |
40 |
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logical, save :: FF_uses_LJ |
41 |
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logical, save :: FF_uses_sticky |
42 |
+ |
logical, save :: FF_uses_charges |
43 |
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logical, save :: FF_uses_dipoles |
44 |
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logical, save :: FF_uses_RF |
45 |
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logical, save :: FF_uses_GB |
46 |
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logical, save :: FF_uses_EAM |
47 |
+ |
logical, save :: SIM_uses_LJ |
48 |
+ |
logical, save :: SIM_uses_sticky |
49 |
+ |
logical, save :: SIM_uses_charges |
50 |
+ |
logical, save :: SIM_uses_dipoles |
51 |
+ |
logical, save :: SIM_uses_RF |
52 |
+ |
logical, save :: SIM_uses_GB |
53 |
+ |
logical, save :: SIM_uses_EAM |
54 |
+ |
logical, save :: SIM_requires_postpair_calc |
55 |
+ |
logical, save :: SIM_requires_prepair_calc |
56 |
+ |
logical, save :: SIM_uses_directional_atoms |
57 |
+ |
logical, save :: SIM_uses_PBC |
58 |
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|
59 |
+ |
real(kind=dp), save :: rlist, rlistsq |
60 |
+ |
|
61 |
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public :: init_FF |
62 |
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public :: do_force_loop |
63 |
+ |
public :: setRlistDF |
64 |
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|
65 |
+ |
|
66 |
+ |
#ifdef PROFILE |
67 |
+ |
public :: getforcetime |
68 |
+ |
real, save :: forceTime = 0 |
69 |
+ |
real :: forceTimeInitial, forceTimeFinal |
70 |
+ |
integer :: nLoops |
71 |
+ |
#endif |
72 |
+ |
|
73 |
+ |
type :: Properties |
74 |
+ |
logical :: is_lj = .false. |
75 |
+ |
logical :: is_sticky = .false. |
76 |
+ |
logical :: is_dp = .false. |
77 |
+ |
logical :: is_gb = .false. |
78 |
+ |
logical :: is_eam = .false. |
79 |
+ |
logical :: is_charge = .false. |
80 |
+ |
real(kind=DP) :: charge = 0.0_DP |
81 |
+ |
real(kind=DP) :: dipole_moment = 0.0_DP |
82 |
+ |
end type Properties |
83 |
+ |
|
84 |
+ |
type(Properties), dimension(:),allocatable :: PropertyMap |
85 |
+ |
|
86 |
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contains |
87 |
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|
88 |
+ |
subroutine setRlistDF( this_rlist ) |
89 |
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|
90 |
+ |
real(kind=dp) :: this_rlist |
91 |
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|
92 |
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rlist = this_rlist |
93 |
+ |
rlistsq = rlist * rlist |
94 |
+ |
|
95 |
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haveRlist = .true. |
96 |
+ |
|
97 |
+ |
end subroutine setRlistDF |
98 |
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|
99 |
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subroutine createPropertyMap(status) |
100 |
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integer :: nAtypes |
101 |
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integer :: status |
102 |
+ |
integer :: i |
103 |
+ |
logical :: thisProperty |
104 |
+ |
real (kind=DP) :: thisDPproperty |
105 |
+ |
|
106 |
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status = 0 |
107 |
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|
108 |
+ |
nAtypes = getSize(atypes) |
109 |
+ |
|
110 |
+ |
if (nAtypes == 0) then |
111 |
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status = -1 |
112 |
+ |
return |
113 |
+ |
end if |
114 |
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|
115 |
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if (.not. allocated(PropertyMap)) then |
116 |
+ |
allocate(PropertyMap(nAtypes)) |
117 |
+ |
endif |
118 |
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|
119 |
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do i = 1, nAtypes |
120 |
+ |
call getElementProperty(atypes, i, "is_LJ", thisProperty) |
121 |
+ |
PropertyMap(i)%is_LJ = thisProperty |
122 |
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|
123 |
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call getElementProperty(atypes, i, "is_Charge", thisProperty) |
124 |
+ |
PropertyMap(i)%is_Charge = thisProperty |
125 |
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|
126 |
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if (thisProperty) then |
127 |
+ |
call getElementProperty(atypes, i, "charge", thisDPproperty) |
128 |
+ |
PropertyMap(i)%charge = thisDPproperty |
129 |
+ |
endif |
130 |
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|
131 |
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call getElementProperty(atypes, i, "is_DP", thisProperty) |
132 |
+ |
PropertyMap(i)%is_DP = thisProperty |
133 |
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|
134 |
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if (thisProperty) then |
135 |
+ |
call getElementProperty(atypes, i, "dipole_moment", thisDPproperty) |
136 |
+ |
PropertyMap(i)%dipole_moment = thisDPproperty |
137 |
+ |
endif |
138 |
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|
139 |
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call getElementProperty(atypes, i, "is_Sticky", thisProperty) |
140 |
+ |
PropertyMap(i)%is_Sticky = thisProperty |
141 |
+ |
call getElementProperty(atypes, i, "is_GB", thisProperty) |
142 |
+ |
PropertyMap(i)%is_GB = thisProperty |
143 |
+ |
call getElementProperty(atypes, i, "is_EAM", thisProperty) |
144 |
+ |
PropertyMap(i)%is_EAM = thisProperty |
145 |
+ |
end do |
146 |
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|
147 |
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havePropertyMap = .true. |
148 |
+ |
|
149 |
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end subroutine createPropertyMap |
150 |
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|
151 |
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subroutine setSimVariables() |
152 |
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SIM_uses_LJ = SimUsesLJ() |
153 |
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SIM_uses_sticky = SimUsesSticky() |
154 |
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SIM_uses_charges = SimUsesCharges() |
155 |
+ |
SIM_uses_dipoles = SimUsesDipoles() |
156 |
+ |
SIM_uses_RF = SimUsesRF() |
157 |
+ |
SIM_uses_GB = SimUsesGB() |
158 |
+ |
SIM_uses_EAM = SimUsesEAM() |
159 |
+ |
SIM_requires_postpair_calc = SimRequiresPostpairCalc() |
160 |
+ |
SIM_requires_prepair_calc = SimRequiresPrepairCalc() |
161 |
+ |
SIM_uses_directional_atoms = SimUsesDirectionalAtoms() |
162 |
+ |
SIM_uses_PBC = SimUsesPBC() |
163 |
+ |
|
164 |
+ |
haveSIMvariables = .true. |
165 |
+ |
|
166 |
+ |
return |
167 |
+ |
end subroutine setSimVariables |
168 |
+ |
|
169 |
+ |
subroutine doReadyCheck(error) |
170 |
+ |
integer, intent(out) :: error |
171 |
+ |
|
172 |
+ |
integer :: myStatus |
173 |
+ |
|
174 |
+ |
error = 0 |
175 |
+ |
|
176 |
+ |
if (.not. havePropertyMap) then |
177 |
+ |
|
178 |
+ |
myStatus = 0 |
179 |
+ |
|
180 |
+ |
call createPropertyMap(myStatus) |
181 |
+ |
|
182 |
+ |
if (myStatus .ne. 0) then |
183 |
+ |
write(default_error, *) 'createPropertyMap failed in do_Forces!' |
184 |
+ |
error = -1 |
185 |
+ |
return |
186 |
+ |
endif |
187 |
+ |
endif |
188 |
+ |
|
189 |
+ |
if (.not. haveSIMvariables) then |
190 |
+ |
call setSimVariables() |
191 |
+ |
endif |
192 |
+ |
|
193 |
+ |
if (.not. haveRlist) then |
194 |
+ |
write(default_error, *) 'rList has not been set in do_Forces!' |
195 |
+ |
error = -1 |
196 |
+ |
return |
197 |
+ |
endif |
198 |
+ |
|
199 |
+ |
if (SIM_uses_LJ .and. FF_uses_LJ) then |
200 |
+ |
if (.not. havePolicies) then |
201 |
+ |
write(default_error, *) 'LJ mixing Policies have not been set in do_Forces!' |
202 |
+ |
error = -1 |
203 |
+ |
return |
204 |
+ |
endif |
205 |
+ |
endif |
206 |
+ |
|
207 |
+ |
if (.not. haveNeighborList) then |
208 |
+ |
write(default_error, *) 'neighbor list has not been initialized in do_Forces!' |
209 |
+ |
error = -1 |
210 |
+ |
return |
211 |
+ |
end if |
212 |
+ |
|
213 |
+ |
if (.not. haveSaneForceField) then |
214 |
+ |
write(default_error, *) 'Force Field is not sane in do_Forces!' |
215 |
+ |
error = -1 |
216 |
+ |
return |
217 |
+ |
end if |
218 |
+ |
|
219 |
+ |
#ifdef IS_MPI |
220 |
+ |
if (.not. isMPISimSet()) then |
221 |
+ |
write(default_error,*) "ERROR: mpiSimulation has not been initialized!" |
222 |
+ |
error = -1 |
223 |
+ |
return |
224 |
+ |
endif |
225 |
+ |
#endif |
226 |
+ |
return |
227 |
+ |
end subroutine doReadyCheck |
228 |
+ |
|
229 |
+ |
|
230 |
|
subroutine init_FF(LJMIXPOLICY, use_RF_c, thisStat) |
231 |
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|
232 |
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integer, intent(in) :: LJMIXPOLICY |
251 |
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|
252 |
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FF_uses_LJ = .false. |
253 |
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FF_uses_sticky = .false. |
254 |
+ |
FF_uses_charges = .false. |
255 |
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FF_uses_dipoles = .false. |
256 |
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FF_uses_GB = .false. |
257 |
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FF_uses_EAM = .false. |
258 |
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|
259 |
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call getMatchingElementList(atypes, "is_LJ", .true., nMatches, MatchList) |
260 |
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if (nMatches .gt. 0) FF_uses_LJ = .true. |
261 |
< |
|
261 |
> |
|
262 |
> |
call getMatchingElementList(atypes, "is_Charge", .true., nMatches, MatchList) |
263 |
> |
if (nMatches .gt. 0) FF_uses_charges = .true. |
264 |
> |
|
265 |
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call getMatchingElementList(atypes, "is_DP", .true., nMatches, MatchList) |
266 |
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if (nMatches .gt. 0) FF_uses_dipoles = .true. |
267 |
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|
275 |
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call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList) |
276 |
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if (nMatches .gt. 0) FF_uses_EAM = .true. |
277 |
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|
278 |
+ |
!! Assume sanity (for the sake of argument) |
279 |
+ |
haveSaneForceField = .true. |
280 |
+ |
|
281 |
|
!! check to make sure the FF_uses_RF setting makes sense |
282 |
|
|
283 |
|
if (FF_uses_dipoles) then |
90 |
– |
rrf = getRrf() |
91 |
– |
rt = getRt() |
92 |
– |
call initialize_dipole(rrf, rt) |
284 |
|
if (FF_uses_RF) then |
285 |
|
dielect = getDielect() |
286 |
< |
call initialize_rf(rrf, rt, dielect) |
286 |
> |
call initialize_rf(dielect) |
287 |
|
endif |
288 |
|
else |
289 |
|
if (FF_uses_RF) then |
290 |
|
write(default_error,*) 'Using Reaction Field with no dipoles? Huh?' |
291 |
|
thisStat = -1 |
292 |
+ |
haveSaneForceField = .false. |
293 |
|
return |
294 |
|
endif |
295 |
< |
endif |
295 |
> |
endif |
296 |
|
|
297 |
|
if (FF_uses_LJ) then |
298 |
|
|
107 |
– |
call getRcut(rcut) |
108 |
– |
|
299 |
|
select case (LJMIXPOLICY) |
300 |
|
case (LB_MIXING_RULE) |
301 |
< |
call init_lj_FF(LB_MIXING_RULE, rcut, my_status) |
301 |
> |
call init_lj_FF(LB_MIXING_RULE, my_status) |
302 |
|
case (EXPLICIT_MIXING_RULE) |
303 |
< |
call init_lj_FF(EXPLICIT_MIXING_RULE, rcut, my_status) |
303 |
> |
call init_lj_FF(EXPLICIT_MIXING_RULE, my_status) |
304 |
|
case default |
305 |
|
write(default_error,*) 'unknown LJ Mixing Policy!' |
306 |
|
thisStat = -1 |
307 |
+ |
haveSaneForceField = .false. |
308 |
|
return |
309 |
|
end select |
310 |
|
if (my_status /= 0) then |
311 |
|
thisStat = -1 |
312 |
+ |
haveSaneForceField = .false. |
313 |
|
return |
314 |
|
end if |
315 |
+ |
havePolicies = .true. |
316 |
|
endif |
317 |
|
|
318 |
|
if (FF_uses_sticky) then |
319 |
|
call check_sticky_FF(my_status) |
320 |
|
if (my_status /= 0) then |
321 |
|
thisStat = -1 |
322 |
+ |
haveSaneForceField = .false. |
323 |
|
return |
324 |
|
end if |
325 |
|
endif |
326 |
< |
|
326 |
> |
|
327 |
> |
|
328 |
> |
if (FF_uses_EAM) then |
329 |
> |
call init_EAM_FF(my_status) |
330 |
> |
if (my_status /= 0) then |
331 |
> |
write(default_error, *) "init_EAM_FF returned a bad status" |
332 |
> |
thisStat = -1 |
333 |
> |
haveSaneForceField = .false. |
334 |
> |
return |
335 |
> |
end if |
336 |
> |
endif |
337 |
> |
|
338 |
|
if (FF_uses_GB) then |
339 |
|
call check_gb_pair_FF(my_status) |
340 |
|
if (my_status .ne. 0) then |
341 |
|
thisStat = -1 |
342 |
+ |
haveSaneForceField = .false. |
343 |
|
return |
344 |
|
endif |
345 |
|
endif |
346 |
|
|
347 |
|
if (FF_uses_GB .and. FF_uses_LJ) then |
348 |
|
endif |
349 |
< |
if (.not. do_forces_initialized) then |
349 |
> |
if (.not. haveNeighborList) then |
350 |
|
!! Create neighbor lists |
351 |
< |
call expandNeighborList(getNlocal(), my_status) |
351 |
> |
call expandNeighborList(nLocal, my_status) |
352 |
|
if (my_Status /= 0) then |
353 |
|
write(default_error,*) "SimSetup: ExpandNeighborList returned error." |
354 |
|
thisStat = -1 |
355 |
|
return |
356 |
|
endif |
357 |
+ |
haveNeighborList = .true. |
358 |
|
endif |
359 |
< |
|
153 |
< |
do_forces_initialized = .true. |
154 |
< |
|
359 |
> |
|
360 |
|
end subroutine init_FF |
361 |
|
|
362 |
|
|
365 |
|
subroutine do_force_loop(q, A, u_l, f, t, tau, pot, do_pot_c, do_stress_c, & |
366 |
|
error) |
367 |
|
!! Position array provided by C, dimensioned by getNlocal |
368 |
< |
real ( kind = dp ), dimension(3,getNlocal()) :: q |
368 |
> |
real ( kind = dp ), dimension(3,nLocal) :: q |
369 |
|
!! Rotation Matrix for each long range particle in simulation. |
370 |
< |
real( kind = dp), dimension(9,getNlocal()) :: A |
370 |
> |
real( kind = dp), dimension(9,nLocal) :: A |
371 |
|
!! Unit vectors for dipoles (lab frame) |
372 |
< |
real( kind = dp ), dimension(3,getNlocal()) :: u_l |
372 |
> |
real( kind = dp ), dimension(3,nLocal) :: u_l |
373 |
|
!! Force array provided by C, dimensioned by getNlocal |
374 |
< |
real ( kind = dp ), dimension(3,getNlocal()) :: f |
374 |
> |
real ( kind = dp ), dimension(3,nLocal) :: f |
375 |
|
!! Torsion array provided by C, dimensioned by getNlocal |
376 |
< |
real( kind = dp ), dimension(3,getNlocal()) :: t |
376 |
> |
real( kind = dp ), dimension(3,nLocal) :: t |
377 |
> |
|
378 |
|
!! Stress Tensor |
379 |
|
real( kind = dp), dimension(9) :: tau |
380 |
|
real ( kind = dp ) :: pot |
385 |
|
real( kind = DP ) :: pot_local |
386 |
|
integer :: nrow |
387 |
|
integer :: ncol |
388 |
+ |
integer :: nprocs |
389 |
|
#endif |
183 |
– |
integer :: nlocal |
390 |
|
integer :: natoms |
391 |
|
logical :: update_nlist |
392 |
|
integer :: i, j, jbeg, jend, jnab |
393 |
|
integer :: nlist |
394 |
< |
real( kind = DP ) :: rijsq, rlistsq, rcutsq, rlist, rcut |
394 |
> |
real( kind = DP ) :: rijsq |
395 |
|
real(kind=dp),dimension(3) :: d |
396 |
|
real(kind=dp) :: rfpot, mu_i, virial |
397 |
< |
integer :: me_i |
397 |
> |
integer :: me_i, me_j |
398 |
|
logical :: is_dp_i |
399 |
|
integer :: neighborListSize |
400 |
|
integer :: listerror, error |
401 |
|
integer :: localError |
402 |
+ |
integer :: propPack_i, propPack_j |
403 |
|
|
404 |
+ |
real(kind=dp) :: listSkin = 1.0 |
405 |
+ |
|
406 |
|
!! initialize local variables |
407 |
|
|
408 |
|
#ifdef IS_MPI |
409 |
|
pot_local = 0.0_dp |
201 |
– |
nlocal = getNlocal() |
410 |
|
nrow = getNrow(plan_row) |
411 |
|
ncol = getNcol(plan_col) |
412 |
|
#else |
205 |
– |
nlocal = getNlocal() |
413 |
|
natoms = nlocal |
414 |
|
#endif |
415 |
< |
|
416 |
< |
call getRcut(rcut,rc2=rcutsq) |
210 |
< |
call getRlist(rlist,rlistsq) |
211 |
< |
|
212 |
< |
call check_initialization(localError) |
415 |
> |
|
416 |
> |
call doReadyCheck(localError) |
417 |
|
if ( localError .ne. 0 ) then |
418 |
+ |
call handleError("do_force_loop", "Not Initialized") |
419 |
|
error = -1 |
420 |
|
return |
421 |
|
end if |
423 |
|
|
424 |
|
do_pot = do_pot_c |
425 |
|
do_stress = do_stress_c |
221 |
– |
|
426 |
|
|
427 |
|
! Gather all information needed by all force loops: |
428 |
|
|
431 |
|
call gather(q,q_Row,plan_row3d) |
432 |
|
call gather(q,q_Col,plan_col3d) |
433 |
|
|
434 |
< |
if (FF_UsesDirectionalAtoms() .and. SimUsesDirectionalAtoms()) then |
434 |
> |
if (FF_UsesDirectionalAtoms() .and. SIM_uses_directional_atoms) then |
435 |
|
call gather(u_l,u_l_Row,plan_row3d) |
436 |
|
call gather(u_l,u_l_Col,plan_col3d) |
437 |
|
|
440 |
|
endif |
441 |
|
|
442 |
|
#endif |
443 |
< |
|
444 |
< |
if (FF_RequiresPrepairCalc() .and. SimRequiresPrepairCalc()) then |
443 |
> |
|
444 |
> |
!! Begin force loop timing: |
445 |
> |
#ifdef PROFILE |
446 |
> |
call cpu_time(forceTimeInitial) |
447 |
> |
nloops = nloops + 1 |
448 |
> |
#endif |
449 |
> |
|
450 |
> |
if (FF_RequiresPrepairCalc() .and. SIM_requires_prepair_calc) then |
451 |
|
!! See if we need to update neighbor lists |
452 |
< |
call checkNeighborList(nlocal, q, rcut, rlist, update_nlist) |
452 |
> |
call checkNeighborList(nlocal, q, listSkin, update_nlist) |
453 |
|
!! if_mpi_gather_stuff_for_prepair |
454 |
|
!! do_prepair_loop_if_needed |
455 |
|
!! if_mpi_scatter_stuff_from_prepair |
456 |
|
!! if_mpi_gather_stuff_from_prepair_to_main_loop |
457 |
< |
else |
458 |
< |
!! See if we need to update neighbor lists |
459 |
< |
call checkNeighborList(nlocal, q, rcut, rlist, update_nlist) |
457 |
> |
|
458 |
> |
!--------------------PREFORCE LOOP----------->>>>>>>>>>>>>>>>>>>>>>>>>>> |
459 |
> |
#ifdef IS_MPI |
460 |
> |
|
461 |
> |
if (update_nlist) then |
462 |
> |
|
463 |
> |
!! save current configuration, construct neighbor list, |
464 |
> |
!! and calculate forces |
465 |
> |
call saveNeighborList(nlocal, q) |
466 |
> |
|
467 |
> |
neighborListSize = size(list) |
468 |
> |
nlist = 0 |
469 |
> |
|
470 |
> |
do i = 1, nrow |
471 |
> |
point(i) = nlist + 1 |
472 |
> |
|
473 |
> |
prepair_inner: do j = 1, ncol |
474 |
> |
|
475 |
> |
if (skipThisPair(i,j)) cycle prepair_inner |
476 |
> |
|
477 |
> |
call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) |
478 |
> |
|
479 |
> |
if (rijsq < rlistsq) then |
480 |
> |
|
481 |
> |
nlist = nlist + 1 |
482 |
> |
|
483 |
> |
if (nlist > neighborListSize) then |
484 |
> |
call expandNeighborList(nlocal, listerror) |
485 |
> |
if (listerror /= 0) then |
486 |
> |
error = -1 |
487 |
> |
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
488 |
> |
return |
489 |
> |
end if |
490 |
> |
neighborListSize = size(list) |
491 |
> |
endif |
492 |
> |
|
493 |
> |
list(nlist) = j |
494 |
> |
call do_prepair(i, j, rijsq, d, do_pot, do_stress, u_l, A, f, t, pot_local) |
495 |
> |
endif |
496 |
> |
enddo prepair_inner |
497 |
> |
enddo |
498 |
> |
|
499 |
> |
point(nrow + 1) = nlist + 1 |
500 |
> |
|
501 |
> |
else !! (of update_check) |
502 |
> |
|
503 |
> |
! use the list to find the neighbors |
504 |
> |
do i = 1, nrow |
505 |
> |
JBEG = POINT(i) |
506 |
> |
JEND = POINT(i+1) - 1 |
507 |
> |
! check thiat molecule i has neighbors |
508 |
> |
if (jbeg .le. jend) then |
509 |
> |
|
510 |
> |
do jnab = jbeg, jend |
511 |
> |
j = list(jnab) |
512 |
> |
|
513 |
> |
call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) |
514 |
> |
call do_prepair(i, j, rijsq, d, do_pot, do_stress, & |
515 |
> |
u_l, A, f, t, pot_local) |
516 |
> |
|
517 |
> |
enddo |
518 |
> |
endif |
519 |
> |
enddo |
520 |
|
endif |
521 |
|
|
522 |
< |
#ifdef IS_MPI |
522 |
> |
#else |
523 |
|
|
524 |
|
if (update_nlist) then |
525 |
|
|
526 |
+ |
! save current configuration, contruct neighbor list, |
527 |
+ |
! and calculate forces |
528 |
+ |
call saveNeighborList(natoms, q) |
529 |
+ |
|
530 |
+ |
neighborListSize = size(list) |
531 |
+ |
|
532 |
+ |
nlist = 0 |
533 |
+ |
|
534 |
+ |
do i = 1, natoms-1 |
535 |
+ |
point(i) = nlist + 1 |
536 |
+ |
|
537 |
+ |
prepair_inner: do j = i+1, natoms |
538 |
+ |
|
539 |
+ |
if (skipThisPair(i,j)) cycle prepair_inner |
540 |
+ |
|
541 |
+ |
call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
542 |
+ |
|
543 |
+ |
|
544 |
+ |
if (rijsq < rlistsq) then |
545 |
+ |
|
546 |
+ |
|
547 |
+ |
nlist = nlist + 1 |
548 |
+ |
|
549 |
+ |
if (nlist > neighborListSize) then |
550 |
+ |
call expandNeighborList(natoms, listerror) |
551 |
+ |
if (listerror /= 0) then |
552 |
+ |
error = -1 |
553 |
+ |
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
554 |
+ |
return |
555 |
+ |
end if |
556 |
+ |
neighborListSize = size(list) |
557 |
+ |
endif |
558 |
+ |
|
559 |
+ |
list(nlist) = j |
560 |
+ |
|
561 |
+ |
call do_prepair(i, j, rijsq, d, do_pot, do_stress, & |
562 |
+ |
u_l, A, f, t, pot) |
563 |
+ |
|
564 |
+ |
endif |
565 |
+ |
enddo prepair_inner |
566 |
+ |
enddo |
567 |
+ |
|
568 |
+ |
point(natoms) = nlist + 1 |
569 |
+ |
|
570 |
+ |
else !! (update) |
571 |
+ |
|
572 |
+ |
! use the list to find the neighbors |
573 |
+ |
do i = 1, natoms-1 |
574 |
+ |
JBEG = POINT(i) |
575 |
+ |
JEND = POINT(i+1) - 1 |
576 |
+ |
! check thiat molecule i has neighbors |
577 |
+ |
if (jbeg .le. jend) then |
578 |
+ |
|
579 |
+ |
do jnab = jbeg, jend |
580 |
+ |
j = list(jnab) |
581 |
+ |
|
582 |
+ |
call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
583 |
+ |
call do_prepair(i, j, rijsq, d, do_pot, do_stress, & |
584 |
+ |
u_l, A, f, t, pot) |
585 |
+ |
|
586 |
+ |
enddo |
587 |
+ |
endif |
588 |
+ |
enddo |
589 |
+ |
endif |
590 |
+ |
#endif |
591 |
+ |
!! Do rest of preforce calculations |
592 |
+ |
!! do necessary preforce calculations |
593 |
+ |
call do_preforce(nlocal,pot) |
594 |
+ |
! we have already updated the neighbor list set it to false... |
595 |
+ |
update_nlist = .false. |
596 |
+ |
else |
597 |
+ |
!! See if we need to update neighbor lists for non pre-pair |
598 |
+ |
call checkNeighborList(nlocal, q, listSkin, update_nlist) |
599 |
+ |
endif |
600 |
+ |
|
601 |
+ |
|
602 |
+ |
|
603 |
+ |
|
604 |
+ |
|
605 |
+ |
!---------------------------------MAIN Pair LOOP->>>>>>>>>>>>>>>>>>>>>>>>>>>> |
606 |
+ |
|
607 |
+ |
|
608 |
+ |
|
609 |
+ |
|
610 |
+ |
|
611 |
+ |
#ifdef IS_MPI |
612 |
+ |
|
613 |
+ |
if (update_nlist) then |
614 |
|
!! save current configuration, construct neighbor list, |
615 |
|
!! and calculate forces |
616 |
|
call saveNeighborList(nlocal, q) |
619 |
|
nlist = 0 |
620 |
|
|
621 |
|
do i = 1, nrow |
622 |
+ |
|
623 |
|
point(i) = nlist + 1 |
624 |
|
|
625 |
|
inner: do j = 1, ncol |
628 |
|
|
629 |
|
call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) |
630 |
|
|
631 |
< |
if (rijsq < rlistsq) then |
631 |
> |
if (rijsq < rlistsq) then |
632 |
|
|
633 |
|
nlist = nlist + 1 |
634 |
|
|
644 |
|
|
645 |
|
list(nlist) = j |
646 |
|
|
647 |
< |
if (rijsq < rcutsq) then |
648 |
< |
call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
649 |
< |
u_l, A, f, t, pot_local) |
291 |
< |
endif |
647 |
> |
call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
648 |
> |
u_l, A, f, t, pot_local) |
649 |
> |
|
650 |
|
endif |
651 |
|
enddo inner |
652 |
|
enddo |
677 |
|
#else |
678 |
|
|
679 |
|
if (update_nlist) then |
680 |
< |
|
680 |
> |
|
681 |
|
! save current configuration, contruct neighbor list, |
682 |
|
! and calculate forces |
683 |
|
call saveNeighborList(natoms, q) |
696 |
|
call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
697 |
|
|
698 |
|
|
699 |
< |
if (rijsq < rlistsq) then |
699 |
> |
if (rijsq < rlistsq) then |
700 |
|
|
701 |
|
nlist = nlist + 1 |
702 |
|
|
712 |
|
|
713 |
|
list(nlist) = j |
714 |
|
|
715 |
< |
if (rijsq < rcutsq) then |
358 |
< |
call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
715 |
> |
call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
716 |
|
u_l, A, f, t, pot) |
717 |
< |
endif |
717 |
> |
|
718 |
|
endif |
719 |
|
enddo inner |
720 |
|
enddo |
745 |
|
#endif |
746 |
|
|
747 |
|
! phew, done with main loop. |
748 |
< |
|
748 |
> |
|
749 |
> |
!! Do timing |
750 |
> |
#ifdef PROFILE |
751 |
> |
call cpu_time(forceTimeFinal) |
752 |
> |
forceTime = forceTime + forceTimeFinal - forceTimeInitial |
753 |
> |
#endif |
754 |
> |
|
755 |
> |
|
756 |
|
#ifdef IS_MPI |
757 |
|
!!distribute forces |
758 |
|
|
768 |
|
f(1:3,i) = f(1:3,i) + f_temp(1:3,i) |
769 |
|
end do |
770 |
|
|
771 |
< |
if (FF_UsesDirectionalAtoms() .and. SimUsesDirectionalAtoms()) then |
771 |
> |
if (FF_UsesDirectionalAtoms() .and. SIM_uses_directional_atoms) then |
772 |
|
t_temp = 0.0_dp |
773 |
|
call scatter(t_Row,t_temp,plan_row3d) |
774 |
|
do i = 1,nlocal |
802 |
|
endif |
803 |
|
#endif |
804 |
|
|
805 |
< |
if (FF_RequiresPostpairCalc() .and. SimRequiresPostpairCalc()) then |
805 |
> |
if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then |
806 |
|
|
807 |
< |
if (FF_uses_RF .and. SimUsesRF()) then |
808 |
< |
|
807 |
> |
if (FF_uses_RF .and. SIM_uses_RF) then |
808 |
> |
|
809 |
|
#ifdef IS_MPI |
810 |
|
call scatter(rf_Row,rf,plan_row3d) |
811 |
|
call scatter(rf_Col,rf_Temp,plan_col3d) |
814 |
|
end do |
815 |
|
#endif |
816 |
|
|
817 |
< |
do i = 1, getNlocal() |
817 |
> |
do i = 1, nLocal |
818 |
|
|
819 |
|
rfpot = 0.0_DP |
820 |
|
#ifdef IS_MPI |
822 |
|
#else |
823 |
|
me_i = atid(i) |
824 |
|
#endif |
825 |
< |
call getElementProperty(atypes, me_i, "is_DP", is_DP_i) |
826 |
< |
if ( is_DP_i ) then |
827 |
< |
call getElementProperty(atypes, me_i, "dipole_moment", mu_i) |
825 |
> |
|
826 |
> |
if (PropertyMap(me_i)%is_DP) then |
827 |
> |
|
828 |
> |
mu_i = PropertyMap(me_i)%dipole_moment |
829 |
> |
|
830 |
|
!! The reaction field needs to include a self contribution |
831 |
|
!! to the field: |
832 |
< |
call accumulate_self_rf(i, mu_i, u_l) |
832 |
> |
call accumulate_self_rf(i, mu_i, u_l) |
833 |
|
!! Get the reaction field contribution to the |
834 |
|
!! potential and torques: |
835 |
|
call reaction_field_final(i, mu_i, u_l, rfpot, t, do_pot) |
854 |
|
endif |
855 |
|
|
856 |
|
if (do_stress) then |
857 |
< |
call mpi_allreduce(tau_Temp, tau,9,mpi_double_precision,mpi_sum, & |
857 |
> |
call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, & |
858 |
|
mpi_comm_world,mpi_err) |
859 |
|
call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, & |
860 |
|
mpi_comm_world,mpi_err) |
866 |
|
tau = tau_Temp |
867 |
|
virial = virial_Temp |
868 |
|
endif |
869 |
< |
|
869 |
> |
|
870 |
|
#endif |
871 |
|
|
872 |
+ |
|
873 |
+ |
|
874 |
|
end subroutine do_force_loop |
875 |
|
|
876 |
|
subroutine do_pair(i, j, rijsq, d, do_pot, do_stress, u_l, A, f, t, pot) |
877 |
|
|
878 |
|
real( kind = dp ) :: pot |
879 |
< |
real( kind = dp ), dimension(3,getNlocal()) :: u_l |
880 |
< |
real (kind=dp), dimension(9,getNlocal()) :: A |
881 |
< |
real (kind=dp), dimension(3,getNlocal()) :: f |
882 |
< |
real (kind=dp), dimension(3,getNlocal()) :: t |
879 |
> |
real( kind = dp ), dimension(3,nLocal) :: u_l |
880 |
> |
real (kind=dp), dimension(9,nLocal) :: A |
881 |
> |
real (kind=dp), dimension(3,nLocal) :: f |
882 |
> |
real (kind=dp), dimension(3,nLocal) :: t |
883 |
|
|
884 |
|
logical, intent(inout) :: do_pot, do_stress |
885 |
|
integer, intent(in) :: i, j |
886 |
|
real ( kind = dp ), intent(inout) :: rijsq |
887 |
|
real ( kind = dp ) :: r |
888 |
|
real ( kind = dp ), intent(inout) :: d(3) |
521 |
– |
logical :: is_LJ_i, is_LJ_j |
522 |
– |
logical :: is_DP_i, is_DP_j |
523 |
– |
logical :: is_GB_i, is_GB_j |
524 |
– |
logical :: is_Sticky_i, is_Sticky_j |
889 |
|
integer :: me_i, me_j |
890 |
|
|
891 |
|
r = sqrt(rijsq) |
892 |
|
|
893 |
|
#ifdef IS_MPI |
894 |
< |
|
894 |
> |
if (tagRow(i) .eq. tagColumn(j)) then |
895 |
> |
write(0,*) 'do_pair is doing', i , j, tagRow(i), tagColumn(j) |
896 |
> |
endif |
897 |
|
me_i = atid_row(i) |
898 |
|
me_j = atid_col(j) |
533 |
– |
|
899 |
|
#else |
535 |
– |
|
900 |
|
me_i = atid(i) |
901 |
|
me_j = atid(j) |
538 |
– |
|
902 |
|
#endif |
903 |
< |
|
904 |
< |
if (FF_uses_LJ .and. SimUsesLJ()) then |
905 |
< |
call getElementProperty(atypes, me_i, "is_LJ", is_LJ_i) |
906 |
< |
call getElementProperty(atypes, me_j, "is_LJ", is_LJ_j) |
907 |
< |
|
908 |
< |
if ( is_LJ_i .and. is_LJ_j ) & |
909 |
< |
call do_lj_pair(i, j, d, r, rijsq, pot, f, do_pot, do_stress) |
903 |
> |
|
904 |
> |
if (FF_uses_LJ .and. SIM_uses_LJ) then |
905 |
> |
|
906 |
> |
if ( PropertyMap(me_i)%is_LJ .and. PropertyMap(me_j)%is_LJ ) then |
907 |
> |
call do_lj_pair(i, j, d, r, rijsq, pot, f, do_pot, do_stress) |
908 |
> |
endif |
909 |
> |
|
910 |
|
endif |
911 |
< |
|
912 |
< |
if (FF_uses_dipoles .and. SimUsesDipoles()) then |
550 |
< |
call getElementProperty(atypes, me_i, "is_DP", is_DP_i) |
551 |
< |
call getElementProperty(atypes, me_j, "is_DP", is_DP_j) |
911 |
> |
|
912 |
> |
if (FF_uses_charges .and. SIM_uses_charges) then |
913 |
|
|
914 |
< |
if ( is_DP_i .and. is_DP_j ) then |
915 |
< |
|
914 |
> |
if (PropertyMap(me_i)%is_Charge .and. PropertyMap(me_j)%is_Charge) then |
915 |
> |
call do_charge_pair(i, j, d, r, rijsq, pot, f, do_pot, do_stress) |
916 |
> |
endif |
917 |
> |
|
918 |
> |
endif |
919 |
> |
|
920 |
> |
if (FF_uses_dipoles .and. SIM_uses_dipoles) then |
921 |
> |
|
922 |
> |
if ( PropertyMap(me_i)%is_DP .and. PropertyMap(me_j)%is_DP) then |
923 |
|
call do_dipole_pair(i, j, d, r, rijsq, pot, u_l, f, t, & |
924 |
|
do_pot, do_stress) |
925 |
< |
if (FF_uses_RF .and. SimUsesRF()) then |
925 |
> |
if (FF_uses_RF .and. SIM_uses_RF) then |
926 |
|
call accumulate_rf(i, j, r, u_l) |
927 |
|
call rf_correct_forces(i, j, d, r, u_l, f, do_stress) |
928 |
< |
endif |
561 |
< |
|
928 |
> |
endif |
929 |
|
endif |
930 |
+ |
|
931 |
|
endif |
932 |
|
|
933 |
< |
if (FF_uses_Sticky .and. SimUsesSticky()) then |
933 |
> |
if (FF_uses_Sticky .and. SIM_uses_sticky) then |
934 |
|
|
935 |
< |
call getElementProperty(atypes, me_i, "is_Sticky", is_Sticky_i) |
568 |
< |
call getElementProperty(atypes, me_j, "is_Sticky", is_Sticky_j) |
569 |
< |
|
570 |
< |
if ( is_Sticky_i .and. is_Sticky_j ) then |
935 |
> |
if ( PropertyMap(me_i)%is_Sticky .and. PropertyMap(me_j)%is_Sticky) then |
936 |
|
call do_sticky_pair(i, j, d, r, rijsq, A, pot, f, t, & |
937 |
|
do_pot, do_stress) |
938 |
|
endif |
939 |
+ |
|
940 |
|
endif |
941 |
|
|
942 |
|
|
943 |
< |
if (FF_uses_GB .and. SimUsesGB()) then |
578 |
< |
|
579 |
< |
call getElementProperty(atypes, me_i, "is_GB", is_GB_i) |
580 |
< |
call getElementProperty(atypes, me_j, "is_GB", is_GB_j) |
943 |
> |
if (FF_uses_GB .and. SIM_uses_GB) then |
944 |
|
|
945 |
< |
if ( is_GB_i .and. is_GB_j ) then |
945 |
> |
if ( PropertyMap(me_i)%is_GB .and. PropertyMap(me_j)%is_GB) then |
946 |
|
call do_gb_pair(i, j, d, r, rijsq, u_l, pot, f, t, & |
947 |
|
do_pot, do_stress) |
948 |
|
endif |
949 |
+ |
|
950 |
|
endif |
951 |
< |
|
951 |
> |
|
952 |
> |
if (FF_uses_EAM .and. SIM_uses_EAM) then |
953 |
> |
|
954 |
> |
if ( PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) then |
955 |
> |
call do_eam_pair(i, j, d, r, rijsq, pot, f, do_pot, do_stress) |
956 |
> |
endif |
957 |
> |
|
958 |
> |
endif |
959 |
> |
|
960 |
|
end subroutine do_pair |
961 |
|
|
962 |
|
|
963 |
+ |
|
964 |
+ |
subroutine do_prepair(i, j, rijsq, d, do_pot, do_stress, u_l, A, f, t, pot) |
965 |
+ |
real( kind = dp ) :: pot |
966 |
+ |
real( kind = dp ), dimension(3,nLocal) :: u_l |
967 |
+ |
real (kind=dp), dimension(9,nLocal) :: A |
968 |
+ |
real (kind=dp), dimension(3,nLocal) :: f |
969 |
+ |
real (kind=dp), dimension(3,nLocal) :: t |
970 |
+ |
|
971 |
+ |
logical, intent(inout) :: do_pot, do_stress |
972 |
+ |
integer, intent(in) :: i, j |
973 |
+ |
real ( kind = dp ), intent(inout) :: rijsq |
974 |
+ |
real ( kind = dp ) :: r |
975 |
+ |
real ( kind = dp ), intent(inout) :: d(3) |
976 |
+ |
|
977 |
+ |
logical :: is_EAM_i, is_EAM_j |
978 |
+ |
|
979 |
+ |
integer :: me_i, me_j |
980 |
+ |
|
981 |
+ |
r = sqrt(rijsq) |
982 |
+ |
|
983 |
+ |
|
984 |
+ |
#ifdef IS_MPI |
985 |
+ |
if (tagRow(i) .eq. tagColumn(j)) then |
986 |
+ |
write(0,*) 'do_pair is doing', i , j, tagRow(i), tagColumn(j) |
987 |
+ |
endif |
988 |
+ |
|
989 |
+ |
me_i = atid_row(i) |
990 |
+ |
me_j = atid_col(j) |
991 |
+ |
|
992 |
+ |
#else |
993 |
+ |
|
994 |
+ |
me_i = atid(i) |
995 |
+ |
me_j = atid(j) |
996 |
+ |
|
997 |
+ |
#endif |
998 |
+ |
|
999 |
+ |
if (FF_uses_EAM .and. SIM_uses_EAM) then |
1000 |
+ |
|
1001 |
+ |
if (PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) & |
1002 |
+ |
call calc_EAM_prepair_rho(i, j, d, r, rijsq ) |
1003 |
+ |
|
1004 |
+ |
endif |
1005 |
+ |
|
1006 |
+ |
end subroutine do_prepair |
1007 |
+ |
|
1008 |
+ |
|
1009 |
+ |
|
1010 |
+ |
|
1011 |
+ |
subroutine do_preforce(nlocal,pot) |
1012 |
+ |
integer :: nlocal |
1013 |
+ |
real( kind = dp ) :: pot |
1014 |
+ |
|
1015 |
+ |
if (FF_uses_EAM .and. SIM_uses_EAM) then |
1016 |
+ |
call calc_EAM_preforce_Frho(nlocal,pot) |
1017 |
+ |
endif |
1018 |
+ |
|
1019 |
+ |
|
1020 |
+ |
end subroutine do_preforce |
1021 |
+ |
|
1022 |
+ |
|
1023 |
|
subroutine get_interatomic_vector(q_i, q_j, d, r_sq) |
1024 |
|
|
1025 |
|
real (kind = dp), dimension(3) :: q_i |
1026 |
|
real (kind = dp), dimension(3) :: q_j |
1027 |
|
real ( kind = dp ), intent(out) :: r_sq |
1028 |
< |
real( kind = dp ) :: d(3) |
1029 |
< |
real( kind = dp ) :: d_old(3) |
1028 |
> |
real( kind = dp ) :: d(3), scaled(3) |
1029 |
> |
integer i |
1030 |
> |
|
1031 |
|
d(1:3) = q_j(1:3) - q_i(1:3) |
1032 |
< |
d_old = d |
1032 |
> |
|
1033 |
|
! Wrap back into periodic box if necessary |
1034 |
< |
if ( SimUsesPBC() ) then |
1034 |
> |
if ( SIM_uses_PBC ) then |
1035 |
|
|
1036 |
< |
d(1:3) = d(1:3) - box(1:3) * sign(1.0_dp,d(1:3)) * & |
1037 |
< |
int(abs(d(1:3)/box(1:3)) + 0.5_dp) |
1038 |
< |
|
1039 |
< |
endif |
1040 |
< |
r_sq = dot_product(d,d) |
1041 |
< |
|
609 |
< |
end subroutine get_interatomic_vector |
1036 |
> |
if( .not.boxIsOrthorhombic ) then |
1037 |
> |
! calc the scaled coordinates. |
1038 |
> |
|
1039 |
> |
scaled = matmul(HmatInv, d) |
1040 |
> |
|
1041 |
> |
! wrap the scaled coordinates |
1042 |
|
|
1043 |
< |
subroutine check_initialization(error) |
1044 |
< |
integer, intent(out) :: error |
613 |
< |
|
614 |
< |
error = 0 |
615 |
< |
! Make sure we are properly initialized. |
616 |
< |
if (.not. do_forces_initialized) then |
617 |
< |
error = -1 |
618 |
< |
return |
619 |
< |
endif |
1043 |
> |
scaled = scaled - anint(scaled) |
1044 |
> |
|
1045 |
|
|
1046 |
< |
#ifdef IS_MPI |
1047 |
< |
if (.not. isMPISimSet()) then |
1048 |
< |
write(default_error,*) "ERROR: mpiSimulation has not been initialized!" |
1049 |
< |
error = -1 |
1050 |
< |
return |
1046 |
> |
! calc the wrapped real coordinates from the wrapped scaled |
1047 |
> |
! coordinates |
1048 |
> |
|
1049 |
> |
d = matmul(Hmat,scaled) |
1050 |
> |
|
1051 |
> |
else |
1052 |
> |
! calc the scaled coordinates. |
1053 |
> |
|
1054 |
> |
do i = 1, 3 |
1055 |
> |
scaled(i) = d(i) * HmatInv(i,i) |
1056 |
> |
|
1057 |
> |
! wrap the scaled coordinates |
1058 |
> |
|
1059 |
> |
scaled(i) = scaled(i) - anint(scaled(i)) |
1060 |
> |
|
1061 |
> |
! calc the wrapped real coordinates from the wrapped scaled |
1062 |
> |
! coordinates |
1063 |
> |
|
1064 |
> |
d(i) = scaled(i)*Hmat(i,i) |
1065 |
> |
enddo |
1066 |
> |
endif |
1067 |
> |
|
1068 |
|
endif |
627 |
– |
#endif |
1069 |
|
|
1070 |
< |
return |
1071 |
< |
end subroutine check_initialization |
1072 |
< |
|
1070 |
> |
r_sq = dot_product(d,d) |
1071 |
> |
|
1072 |
> |
end subroutine get_interatomic_vector |
1073 |
|
|
1074 |
|
subroutine zero_work_arrays() |
1075 |
|
|
1102 |
|
|
1103 |
|
#endif |
1104 |
|
|
1105 |
+ |
|
1106 |
+ |
if (FF_uses_EAM .and. SIM_uses_EAM) then |
1107 |
+ |
call clean_EAM() |
1108 |
+ |
endif |
1109 |
+ |
|
1110 |
+ |
|
1111 |
+ |
|
1112 |
+ |
|
1113 |
+ |
|
1114 |
|
rf = 0.0_dp |
1115 |
|
tau_Temp = 0.0_dp |
1116 |
|
virial_Temp = 0.0_dp |
1223 |
|
doesit = FF_uses_RF |
1224 |
|
end function FF_RequiresPostpairCalc |
1225 |
|
|
1226 |
+ |
#ifdef PROFILE |
1227 |
+ |
function getforcetime() result(totalforcetime) |
1228 |
+ |
real(kind=dp) :: totalforcetime |
1229 |
+ |
totalforcetime = forcetime |
1230 |
+ |
end function getforcetime |
1231 |
+ |
#endif |
1232 |
+ |
|
1233 |
+ |
!! This cleans componets of force arrays belonging only to fortran |
1234 |
+ |
|
1235 |
|
end module do_Forces |