45 |
|
|
46 |
|
!! @author Charles F. Vardeman II |
47 |
|
!! @author Matthew Meineke |
48 |
< |
!! @version $Id: doForces.F90,v 1.10 2005-01-14 20:31:12 gezelter Exp $, $Date: 2005-01-14 20:31:12 $, $Name: not supported by cvs2svn $, $Revision: 1.10 $ |
48 |
> |
!! @version $Id: doForces.F90,v 1.28 2005-08-09 22:33:37 gezelter Exp $, $Date: 2005-08-09 22:33:37 $, $Name: not supported by cvs2svn $, $Revision: 1.28 $ |
49 |
|
|
50 |
|
|
51 |
|
module doForces |
57 |
|
use neighborLists |
58 |
|
use lj |
59 |
|
use sticky |
60 |
< |
use dipole_dipole |
61 |
< |
use charge_charge |
60 |
> |
use electrostatic_module |
61 |
|
use reaction_field |
62 |
|
use gb_pair |
63 |
|
use shapes |
73 |
|
|
74 |
|
#define __FORTRAN90 |
75 |
|
#include "UseTheForce/fSwitchingFunction.h" |
76 |
+ |
#include "UseTheForce/DarkSide/fInteractionMap.h" |
77 |
|
|
78 |
|
INTEGER, PARAMETER:: PREPAIR_LOOP = 1 |
79 |
|
INTEGER, PARAMETER:: PAIR_LOOP = 2 |
80 |
|
|
81 |
– |
logical, save :: haveRlist = .false. |
81 |
|
logical, save :: haveNeighborList = .false. |
82 |
|
logical, save :: haveSIMvariables = .false. |
84 |
– |
logical, save :: havePropertyMap = .false. |
83 |
|
logical, save :: haveSaneForceField = .false. |
84 |
< |
|
84 |
> |
logical, save :: haveInteractionHash = .false. |
85 |
> |
logical, save :: haveGtypeCutoffMap = .false. |
86 |
> |
|
87 |
|
logical, save :: FF_uses_DirectionalAtoms |
88 |
< |
logical, save :: FF_uses_LennardJones |
89 |
< |
logical, save :: FF_uses_Electrostatic |
90 |
< |
logical, save :: FF_uses_charges |
91 |
< |
logical, save :: FF_uses_dipoles |
92 |
< |
logical, save :: FF_uses_sticky |
88 |
> |
logical, save :: FF_uses_Dipoles |
89 |
|
logical, save :: FF_uses_GayBerne |
90 |
|
logical, save :: FF_uses_EAM |
95 |
– |
logical, save :: FF_uses_Shapes |
96 |
– |
logical, save :: FF_uses_FLARB |
91 |
|
logical, save :: FF_uses_RF |
92 |
|
|
93 |
|
logical, save :: SIM_uses_DirectionalAtoms |
100 |
– |
logical, save :: SIM_uses_LennardJones |
101 |
– |
logical, save :: SIM_uses_Electrostatics |
102 |
– |
logical, save :: SIM_uses_Charges |
103 |
– |
logical, save :: SIM_uses_Dipoles |
104 |
– |
logical, save :: SIM_uses_Sticky |
105 |
– |
logical, save :: SIM_uses_GayBerne |
94 |
|
logical, save :: SIM_uses_EAM |
107 |
– |
logical, save :: SIM_uses_Shapes |
108 |
– |
logical, save :: SIM_uses_FLARB |
95 |
|
logical, save :: SIM_uses_RF |
96 |
|
logical, save :: SIM_requires_postpair_calc |
97 |
|
logical, save :: SIM_requires_prepair_calc |
98 |
|
logical, save :: SIM_uses_PBC |
113 |
– |
logical, save :: SIM_uses_molecular_cutoffs |
99 |
|
|
115 |
– |
real(kind=dp), save :: rlist, rlistsq |
116 |
– |
|
100 |
|
public :: init_FF |
101 |
|
public :: do_force_loop |
102 |
< |
public :: setRlistDF |
102 |
> |
public :: createInteractionHash |
103 |
> |
public :: createGtypeCutoffMap |
104 |
|
|
105 |
|
#ifdef PROFILE |
106 |
|
public :: getforcetime |
108 |
|
real :: forceTimeInitial, forceTimeFinal |
109 |
|
integer :: nLoops |
110 |
|
#endif |
111 |
< |
|
112 |
< |
type :: Properties |
113 |
< |
logical :: is_Directional = .false. |
114 |
< |
logical :: is_LennardJones = .false. |
115 |
< |
logical :: is_Electrostatic = .false. |
116 |
< |
logical :: is_Charge = .false. |
117 |
< |
logical :: is_Dipole = .false. |
118 |
< |
logical :: is_Sticky = .false. |
119 |
< |
logical :: is_GayBerne = .false. |
120 |
< |
logical :: is_EAM = .false. |
121 |
< |
logical :: is_Shape = .false. |
122 |
< |
logical :: is_FLARB = .false. |
123 |
< |
end type Properties |
124 |
< |
|
125 |
< |
type(Properties), dimension(:),allocatable :: PropertyMap |
142 |
< |
|
111 |
> |
|
112 |
> |
!! Variables for cutoff mapping and interaction mapping |
113 |
> |
! Bit hash to determine pair-pair interactions. |
114 |
> |
integer, dimension(:,:), allocatable :: InteractionHash |
115 |
> |
real(kind=dp), dimension(:), allocatable :: atypeMaxCutoff |
116 |
> |
real(kind=dp), dimension(:), allocatable :: groupMaxCutoff |
117 |
> |
integer, dimension(:), allocatable :: groupToGtype |
118 |
> |
real(kind=dp), dimension(:), allocatable :: gtypeMaxCutoff |
119 |
> |
type ::gtypeCutoffs |
120 |
> |
real(kind=dp) :: rcut |
121 |
> |
real(kind=dp) :: rcutsq |
122 |
> |
real(kind=dp) :: rlistsq |
123 |
> |
end type gtypeCutoffs |
124 |
> |
type(gtypeCutoffs), dimension(:,:), allocatable :: gtypeCutoffMap |
125 |
> |
|
126 |
|
contains |
127 |
|
|
128 |
< |
subroutine setRlistDF( this_rlist ) |
146 |
< |
|
147 |
< |
real(kind=dp) :: this_rlist |
148 |
< |
|
149 |
< |
rlist = this_rlist |
150 |
< |
rlistsq = rlist * rlist |
151 |
< |
|
152 |
< |
haveRlist = .true. |
153 |
< |
|
154 |
< |
end subroutine setRlistDF |
155 |
< |
|
156 |
< |
subroutine createPropertyMap(status) |
128 |
> |
subroutine createInteractionHash(status) |
129 |
|
integer :: nAtypes |
130 |
< |
integer :: status |
130 |
> |
integer, intent(out) :: status |
131 |
|
integer :: i |
132 |
< |
logical :: thisProperty |
133 |
< |
real (kind=DP) :: thisDPproperty |
132 |
> |
integer :: j |
133 |
> |
integer :: iHash |
134 |
> |
!! Test Types |
135 |
> |
logical :: i_is_LJ |
136 |
> |
logical :: i_is_Elect |
137 |
> |
logical :: i_is_Sticky |
138 |
> |
logical :: i_is_StickyP |
139 |
> |
logical :: i_is_GB |
140 |
> |
logical :: i_is_EAM |
141 |
> |
logical :: i_is_Shape |
142 |
> |
logical :: j_is_LJ |
143 |
> |
logical :: j_is_Elect |
144 |
> |
logical :: j_is_Sticky |
145 |
> |
logical :: j_is_StickyP |
146 |
> |
logical :: j_is_GB |
147 |
> |
logical :: j_is_EAM |
148 |
> |
logical :: j_is_Shape |
149 |
> |
|
150 |
> |
status = 0 |
151 |
|
|
152 |
< |
status = 0 |
153 |
< |
|
152 |
> |
if (.not. associated(atypes)) then |
153 |
> |
call handleError("atype", "atypes was not present before call of createInteractionHash!") |
154 |
> |
status = -1 |
155 |
> |
return |
156 |
> |
endif |
157 |
> |
|
158 |
|
nAtypes = getSize(atypes) |
159 |
< |
|
159 |
> |
|
160 |
|
if (nAtypes == 0) then |
161 |
|
status = -1 |
162 |
|
return |
163 |
|
end if |
164 |
< |
|
165 |
< |
if (.not. allocated(PropertyMap)) then |
166 |
< |
allocate(PropertyMap(nAtypes)) |
164 |
> |
|
165 |
> |
if (.not. allocated(InteractionHash)) then |
166 |
> |
allocate(InteractionHash(nAtypes,nAtypes)) |
167 |
|
endif |
168 |
|
|
169 |
+ |
if (.not. allocated(atypeMaxCutoff)) then |
170 |
+ |
allocate(atypeMaxCutoff(nAtypes)) |
171 |
+ |
endif |
172 |
+ |
|
173 |
|
do i = 1, nAtypes |
174 |
< |
call getElementProperty(atypes, i, "is_Directional", thisProperty) |
175 |
< |
PropertyMap(i)%is_Directional = thisProperty |
174 |
> |
call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ) |
175 |
> |
call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect) |
176 |
> |
call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky) |
177 |
> |
call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP) |
178 |
> |
call getElementProperty(atypes, i, "is_GayBerne", i_is_GB) |
179 |
> |
call getElementProperty(atypes, i, "is_EAM", i_is_EAM) |
180 |
> |
call getElementProperty(atypes, i, "is_Shape", i_is_Shape) |
181 |
|
|
182 |
< |
call getElementProperty(atypes, i, "is_LennardJones", thisProperty) |
183 |
< |
PropertyMap(i)%is_LennardJones = thisProperty |
184 |
< |
|
185 |
< |
call getElementProperty(atypes, i, "is_Electrostatic", thisProperty) |
184 |
< |
PropertyMap(i)%is_Electrostatic = thisProperty |
182 |
> |
if (i_is_LJ) then |
183 |
> |
thisCut = getDefaultLJCutoff(i) |
184 |
> |
if (thisCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisCut |
185 |
> |
endif |
186 |
|
|
186 |
– |
call getElementProperty(atypes, i, "is_Charge", thisProperty) |
187 |
– |
PropertyMap(i)%is_Charge = thisProperty |
188 |
– |
|
189 |
– |
call getElementProperty(atypes, i, "is_Dipole", thisProperty) |
190 |
– |
PropertyMap(i)%is_Dipole = thisProperty |
187 |
|
|
192 |
– |
call getElementProperty(atypes, i, "is_Sticky", thisProperty) |
193 |
– |
PropertyMap(i)%is_Sticky = thisProperty |
188 |
|
|
189 |
< |
call getElementProperty(atypes, i, "is_GayBerne", thisProperty) |
196 |
< |
PropertyMap(i)%is_GayBerne = thisProperty |
189 |
> |
do j = i, nAtypes |
190 |
|
|
191 |
< |
call getElementProperty(atypes, i, "is_EAM", thisProperty) |
192 |
< |
PropertyMap(i)%is_EAM = thisProperty |
191 |
> |
iHash = 0 |
192 |
> |
myRcut = 0.0_dp |
193 |
|
|
194 |
< |
call getElementProperty(atypes, i, "is_Shape", thisProperty) |
195 |
< |
PropertyMap(i)%is_Shape = thisProperty |
194 |
> |
call getElementProperty(atypes, j, "is_LennardJones", j_is_LJ) |
195 |
> |
call getElementProperty(atypes, j, "is_Electrostatic", j_is_Elect) |
196 |
> |
call getElementProperty(atypes, j, "is_Sticky", j_is_Sticky) |
197 |
> |
call getElementProperty(atypes, j, "is_StickyPower", j_is_StickyP) |
198 |
> |
call getElementProperty(atypes, j, "is_GayBerne", j_is_GB) |
199 |
> |
call getElementProperty(atypes, j, "is_EAM", j_is_EAM) |
200 |
> |
call getElementProperty(atypes, j, "is_Shape", j_is_Shape) |
201 |
|
|
202 |
< |
call getElementProperty(atypes, i, "is_FLARB", thisProperty) |
203 |
< |
PropertyMap(i)%is_FLARB = thisProperty |
202 |
> |
if (i_is_LJ .and. j_is_LJ) then |
203 |
> |
iHash = ior(iHash, LJ_PAIR) |
204 |
> |
endif |
205 |
> |
|
206 |
> |
if (i_is_Elect .and. j_is_Elect) then |
207 |
> |
iHash = ior(iHash, ELECTROSTATIC_PAIR) |
208 |
> |
endif |
209 |
> |
|
210 |
> |
if (i_is_Sticky .and. j_is_Sticky) then |
211 |
> |
iHash = ior(iHash, STICKY_PAIR) |
212 |
> |
endif |
213 |
> |
|
214 |
> |
if (i_is_StickyP .and. j_is_StickyP) then |
215 |
> |
iHash = ior(iHash, STICKYPOWER_PAIR) |
216 |
> |
endif |
217 |
> |
|
218 |
> |
if (i_is_EAM .and. j_is_EAM) then |
219 |
> |
iHash = ior(iHash, EAM_PAIR) |
220 |
> |
endif |
221 |
> |
|
222 |
> |
if (i_is_GB .and. j_is_GB) iHash = ior(iHash, GAYBERNE_PAIR) |
223 |
> |
if (i_is_GB .and. j_is_LJ) iHash = ior(iHash, GAYBERNE_LJ) |
224 |
> |
if (i_is_LJ .and. j_is_GB) iHash = ior(iHash, GAYBERNE_LJ) |
225 |
> |
|
226 |
> |
if (i_is_Shape .and. j_is_Shape) iHash = ior(iHash, SHAPE_PAIR) |
227 |
> |
if (i_is_Shape .and. j_is_LJ) iHash = ior(iHash, SHAPE_LJ) |
228 |
> |
if (i_is_LJ .and. j_is_Shape) iHash = ior(iHash, SHAPE_LJ) |
229 |
> |
|
230 |
> |
|
231 |
> |
InteractionHash(i,j) = iHash |
232 |
> |
InteractionHash(j,i) = iHash |
233 |
> |
|
234 |
> |
end do |
235 |
> |
|
236 |
|
end do |
237 |
|
|
238 |
< |
havePropertyMap = .true. |
238 |
> |
haveInteractionHash = .true. |
239 |
> |
end subroutine createInteractionHash |
240 |
|
|
241 |
< |
end subroutine createPropertyMap |
241 |
> |
subroutine createGtypeCutoffMap(defaultRcut, defaultSkinThickness, stat) |
242 |
|
|
243 |
+ |
real(kind=dp), intent(in), optional :: defaultRCut, defaultSkinThickness |
244 |
+ |
integer, intent(out) :: stat |
245 |
+ |
|
246 |
+ |
integer :: myStatus, nAtypes |
247 |
+ |
|
248 |
+ |
stat = 0 |
249 |
+ |
if (.not. haveInteractionHash) then |
250 |
+ |
call createInteractionHash(myStatus) |
251 |
+ |
if (myStatus .ne. 0) then |
252 |
+ |
write(default_error, *) 'createInteractionHash failed in doForces!' |
253 |
+ |
stat = -1 |
254 |
+ |
return |
255 |
+ |
endif |
256 |
+ |
endif |
257 |
+ |
|
258 |
+ |
nAtypes = getSize(atypes) |
259 |
+ |
|
260 |
+ |
do i = 1, nAtypes |
261 |
+ |
|
262 |
+ |
atypeMaxCutoff(i) = |
263 |
+ |
|
264 |
+ |
|
265 |
+ |
|
266 |
+ |
|
267 |
+ |
|
268 |
+ |
haveGtypeCutoffMap = .true. |
269 |
+ |
end subroutine createGtypeCutoffMap |
270 |
+ |
|
271 |
|
subroutine setSimVariables() |
272 |
|
SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms() |
214 |
– |
SIM_uses_LennardJones = SimUsesLennardJones() |
215 |
– |
SIM_uses_Electrostatics = SimUsesElectrostatics() |
216 |
– |
SIM_uses_Charges = SimUsesCharges() |
217 |
– |
SIM_uses_Dipoles = SimUsesDipoles() |
218 |
– |
SIM_uses_Sticky = SimUsesSticky() |
219 |
– |
SIM_uses_GayBerne = SimUsesGayBerne() |
273 |
|
SIM_uses_EAM = SimUsesEAM() |
221 |
– |
SIM_uses_Shapes = SimUsesShapes() |
222 |
– |
SIM_uses_FLARB = SimUsesFLARB() |
274 |
|
SIM_uses_RF = SimUsesRF() |
275 |
|
SIM_requires_postpair_calc = SimRequiresPostpairCalc() |
276 |
|
SIM_requires_prepair_calc = SimRequiresPrepairCalc() |
287 |
|
integer :: myStatus |
288 |
|
|
289 |
|
error = 0 |
239 |
– |
|
240 |
– |
if (.not. havePropertyMap) then |
290 |
|
|
291 |
< |
myStatus = 0 |
291 |
> |
if (.not. haveInteractionHash) then |
292 |
> |
myStatus = 0 |
293 |
> |
call createInteractionHash(myStatus) |
294 |
> |
if (myStatus .ne. 0) then |
295 |
> |
write(default_error, *) 'createInteractionHash failed in doForces!' |
296 |
> |
error = -1 |
297 |
> |
return |
298 |
> |
endif |
299 |
> |
endif |
300 |
|
|
301 |
< |
call createPropertyMap(myStatus) |
302 |
< |
|
301 |
> |
if (.not. haveGtypeCutoffMap) then |
302 |
> |
myStatus = 0 |
303 |
> |
call createGtypeCutoffMap(myStatus) |
304 |
|
if (myStatus .ne. 0) then |
305 |
< |
write(default_error, *) 'createPropertyMap failed in doForces!' |
305 |
> |
write(default_error, *) 'createGtypeCutoffMap failed in doForces!' |
306 |
|
error = -1 |
307 |
|
return |
308 |
|
endif |
339 |
|
#endif |
340 |
|
return |
341 |
|
end subroutine doReadyCheck |
284 |
– |
|
342 |
|
|
343 |
+ |
|
344 |
|
subroutine init_FF(use_RF_c, thisStat) |
345 |
|
|
346 |
|
logical, intent(in) :: use_RF_c |
355 |
|
|
356 |
|
!! Fortran's version of a cast: |
357 |
|
FF_uses_RF = use_RF_c |
358 |
< |
|
358 |
> |
|
359 |
|
!! init_FF is called *after* all of the atom types have been |
360 |
|
!! defined in atype_module using the new_atype subroutine. |
361 |
|
!! |
362 |
|
!! this will scan through the known atypes and figure out what |
363 |
|
!! interactions are used by the force field. |
364 |
< |
|
364 |
> |
|
365 |
|
FF_uses_DirectionalAtoms = .false. |
308 |
– |
FF_uses_LennardJones = .false. |
309 |
– |
FF_uses_Electrostatic = .false. |
310 |
– |
FF_uses_Charges = .false. |
366 |
|
FF_uses_Dipoles = .false. |
312 |
– |
FF_uses_Sticky = .false. |
367 |
|
FF_uses_GayBerne = .false. |
368 |
|
FF_uses_EAM = .false. |
369 |
< |
FF_uses_Shapes = .false. |
316 |
< |
FF_uses_FLARB = .false. |
317 |
< |
|
369 |
> |
|
370 |
|
call getMatchingElementList(atypes, "is_Directional", .true., & |
371 |
|
nMatches, MatchList) |
372 |
|
if (nMatches .gt. 0) FF_uses_DirectionalAtoms = .true. |
373 |
|
|
322 |
– |
call getMatchingElementList(atypes, "is_LennardJones", .true., & |
323 |
– |
nMatches, MatchList) |
324 |
– |
if (nMatches .gt. 0) FF_uses_LennardJones = .true. |
325 |
– |
|
326 |
– |
call getMatchingElementList(atypes, "is_Electrostatic", .true., & |
327 |
– |
nMatches, MatchList) |
328 |
– |
if (nMatches .gt. 0) then |
329 |
– |
FF_uses_Electrostatic = .true. |
330 |
– |
endif |
331 |
– |
|
332 |
– |
call getMatchingElementList(atypes, "is_Charge", .true., & |
333 |
– |
nMatches, MatchList) |
334 |
– |
if (nMatches .gt. 0) then |
335 |
– |
FF_uses_charges = .true. |
336 |
– |
FF_uses_electrostatic = .true. |
337 |
– |
endif |
338 |
– |
|
374 |
|
call getMatchingElementList(atypes, "is_Dipole", .true., & |
375 |
|
nMatches, MatchList) |
376 |
< |
if (nMatches .gt. 0) then |
342 |
< |
FF_uses_dipoles = .true. |
343 |
< |
FF_uses_electrostatic = .true. |
344 |
< |
FF_uses_DirectionalAtoms = .true. |
345 |
< |
endif |
376 |
> |
if (nMatches .gt. 0) FF_uses_Dipoles = .true. |
377 |
|
|
347 |
– |
call getMatchingElementList(atypes, "is_Sticky", .true., nMatches, & |
348 |
– |
MatchList) |
349 |
– |
if (nMatches .gt. 0) then |
350 |
– |
FF_uses_Sticky = .true. |
351 |
– |
FF_uses_DirectionalAtoms = .true. |
352 |
– |
endif |
353 |
– |
|
378 |
|
call getMatchingElementList(atypes, "is_GayBerne", .true., & |
379 |
|
nMatches, MatchList) |
380 |
< |
if (nMatches .gt. 0) then |
381 |
< |
FF_uses_GayBerne = .true. |
358 |
< |
FF_uses_DirectionalAtoms = .true. |
359 |
< |
endif |
360 |
< |
|
380 |
> |
if (nMatches .gt. 0) FF_uses_GayBerne = .true. |
381 |
> |
|
382 |
|
call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList) |
383 |
|
if (nMatches .gt. 0) FF_uses_EAM = .true. |
384 |
< |
|
364 |
< |
call getMatchingElementList(atypes, "is_Shape", .true., & |
365 |
< |
nMatches, MatchList) |
366 |
< |
if (nMatches .gt. 0) then |
367 |
< |
FF_uses_Shapes = .true. |
368 |
< |
FF_uses_DirectionalAtoms = .true. |
369 |
< |
endif |
384 |
> |
|
385 |
|
|
371 |
– |
call getMatchingElementList(atypes, "is_FLARB", .true., & |
372 |
– |
nMatches, MatchList) |
373 |
– |
if (nMatches .gt. 0) FF_uses_FLARB = .true. |
374 |
– |
|
375 |
– |
!! Assume sanity (for the sake of argument) |
386 |
|
haveSaneForceField = .true. |
387 |
< |
|
387 |
> |
|
388 |
|
!! check to make sure the FF_uses_RF setting makes sense |
389 |
< |
|
390 |
< |
if (FF_uses_dipoles) then |
389 |
> |
|
390 |
> |
if (FF_uses_Dipoles) then |
391 |
|
if (FF_uses_RF) then |
392 |
|
dielect = getDielect() |
393 |
|
call initialize_rf(dielect) |
399 |
|
haveSaneForceField = .false. |
400 |
|
return |
401 |
|
endif |
402 |
< |
endif |
402 |
> |
endif |
403 |
|
|
394 |
– |
!sticky module does not contain check_sticky_FF anymore |
395 |
– |
!if (FF_uses_sticky) then |
396 |
– |
! call check_sticky_FF(my_status) |
397 |
– |
! if (my_status /= 0) then |
398 |
– |
! thisStat = -1 |
399 |
– |
! haveSaneForceField = .false. |
400 |
– |
! return |
401 |
– |
! end if |
402 |
– |
!endif |
403 |
– |
|
404 |
|
if (FF_uses_EAM) then |
405 |
< |
call init_EAM_FF(my_status) |
405 |
> |
call init_EAM_FF(my_status) |
406 |
|
if (my_status /= 0) then |
407 |
|
write(default_error, *) "init_EAM_FF returned a bad status" |
408 |
|
thisStat = -1 |
420 |
|
endif |
421 |
|
endif |
422 |
|
|
423 |
– |
if (FF_uses_GayBerne .and. FF_uses_LennardJones) then |
424 |
– |
endif |
425 |
– |
|
423 |
|
if (.not. haveNeighborList) then |
424 |
|
!! Create neighbor lists |
425 |
|
call expandNeighborList(nLocal, my_status) |
429 |
|
return |
430 |
|
endif |
431 |
|
haveNeighborList = .true. |
432 |
< |
endif |
433 |
< |
|
432 |
> |
endif |
433 |
> |
|
434 |
|
end subroutine init_FF |
438 |
– |
|
435 |
|
|
436 |
+ |
|
437 |
|
!! Does force loop over i,j pairs. Calls do_pair to calculates forces. |
438 |
|
!-------------------------------------------------------------> |
439 |
|
subroutine do_force_loop(q, q_group, A, eFrame, f, t, tau, pot, & |
483 |
|
integer :: localError |
484 |
|
integer :: propPack_i, propPack_j |
485 |
|
integer :: loopStart, loopEnd, loop |
486 |
< |
|
486 |
> |
integer :: iHash |
487 |
|
real(kind=dp) :: listSkin = 1.0 |
488 |
< |
|
488 |
> |
|
489 |
|
!! initialize local variables |
490 |
< |
|
490 |
> |
|
491 |
|
#ifdef IS_MPI |
492 |
|
pot_local = 0.0_dp |
493 |
|
nAtomsInRow = getNatomsInRow(plan_atom_row) |
497 |
|
#else |
498 |
|
natoms = nlocal |
499 |
|
#endif |
500 |
< |
|
500 |
> |
|
501 |
|
call doReadyCheck(localError) |
502 |
|
if ( localError .ne. 0 ) then |
503 |
|
call handleError("do_force_loop", "Not Initialized") |
505 |
|
return |
506 |
|
end if |
507 |
|
call zero_work_arrays() |
508 |
< |
|
508 |
> |
|
509 |
|
do_pot = do_pot_c |
510 |
|
do_stress = do_stress_c |
511 |
< |
|
511 |
> |
|
512 |
|
! Gather all information needed by all force loops: |
513 |
< |
|
513 |
> |
|
514 |
|
#ifdef IS_MPI |
515 |
< |
|
515 |
> |
|
516 |
|
call gather(q, q_Row, plan_atom_row_3d) |
517 |
|
call gather(q, q_Col, plan_atom_col_3d) |
518 |
|
|
519 |
|
call gather(q_group, q_group_Row, plan_group_row_3d) |
520 |
|
call gather(q_group, q_group_Col, plan_group_col_3d) |
521 |
< |
|
521 |
> |
|
522 |
|
if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then |
523 |
|
call gather(eFrame, eFrame_Row, plan_atom_row_rotation) |
524 |
|
call gather(eFrame, eFrame_Col, plan_atom_col_rotation) |
525 |
< |
|
525 |
> |
|
526 |
|
call gather(A, A_Row, plan_atom_row_rotation) |
527 |
|
call gather(A, A_Col, plan_atom_col_rotation) |
528 |
|
endif |
529 |
< |
|
529 |
> |
|
530 |
|
#endif |
531 |
< |
|
531 |
> |
|
532 |
|
!! Begin force loop timing: |
533 |
|
#ifdef PROFILE |
534 |
|
call cpu_time(forceTimeInitial) |
535 |
|
nloops = nloops + 1 |
536 |
|
#endif |
537 |
< |
|
537 |
> |
|
538 |
|
loopEnd = PAIR_LOOP |
539 |
|
if (FF_RequiresPrepairCalc() .and. SIM_requires_prepair_calc) then |
540 |
|
loopStart = PREPAIR_LOOP |
549 |
|
if (loop .eq. loopStart) then |
550 |
|
#ifdef IS_MPI |
551 |
|
call checkNeighborList(nGroupsInRow, q_group_row, listSkin, & |
552 |
< |
update_nlist) |
552 |
> |
update_nlist) |
553 |
|
#else |
554 |
|
call checkNeighborList(nGroups, q_group, listSkin, & |
555 |
< |
update_nlist) |
555 |
> |
update_nlist) |
556 |
|
#endif |
557 |
|
endif |
558 |
< |
|
558 |
> |
|
559 |
|
if (update_nlist) then |
560 |
|
!! save current configuration and construct neighbor list |
561 |
|
#ifdef IS_MPI |
566 |
|
neighborListSize = size(list) |
567 |
|
nlist = 0 |
568 |
|
endif |
569 |
< |
|
569 |
> |
|
570 |
|
istart = 1 |
571 |
|
#ifdef IS_MPI |
572 |
|
iend = nGroupsInRow |
575 |
|
#endif |
576 |
|
outer: do i = istart, iend |
577 |
|
|
578 |
+ |
#ifdef IS_MPI |
579 |
+ |
me_i = atid_row(i) |
580 |
+ |
#else |
581 |
+ |
me_i = atid(i) |
582 |
+ |
#endif |
583 |
+ |
|
584 |
|
if (update_nlist) point(i) = nlist + 1 |
585 |
< |
|
585 |
> |
|
586 |
|
n_in_i = groupStartRow(i+1) - groupStartRow(i) |
587 |
< |
|
587 |
> |
|
588 |
|
if (update_nlist) then |
589 |
|
#ifdef IS_MPI |
590 |
|
jstart = 1 |
599 |
|
! make sure group i has neighbors |
600 |
|
if (jstart .gt. jend) cycle outer |
601 |
|
endif |
602 |
< |
|
602 |
> |
|
603 |
|
do jnab = jstart, jend |
604 |
|
if (update_nlist) then |
605 |
|
j = jnab |
608 |
|
endif |
609 |
|
|
610 |
|
#ifdef IS_MPI |
611 |
+ |
me_j = atid_col(j) |
612 |
|
call get_interatomic_vector(q_group_Row(:,i), & |
613 |
|
q_group_Col(:,j), d_grp, rgrpsq) |
614 |
|
#else |
615 |
+ |
me_j = atid(j) |
616 |
|
call get_interatomic_vector(q_group(:,i), & |
617 |
|
q_group(:,j), d_grp, rgrpsq) |
618 |
|
#endif |
619 |
|
|
620 |
< |
if (rgrpsq < rlistsq) then |
620 |
> |
if (rgrpsq < InteractionHash(me_i,me_j)%rListsq) then |
621 |
|
if (update_nlist) then |
622 |
|
nlist = nlist + 1 |
623 |
< |
|
623 |
> |
|
624 |
|
if (nlist > neighborListSize) then |
625 |
|
#ifdef IS_MPI |
626 |
|
call expandNeighborList(nGroupsInRow, listerror) |
634 |
|
end if |
635 |
|
neighborListSize = size(list) |
636 |
|
endif |
637 |
< |
|
637 |
> |
|
638 |
|
list(nlist) = j |
639 |
|
endif |
640 |
< |
|
640 |
> |
|
641 |
|
if (loop .eq. PAIR_LOOP) then |
642 |
|
vij = 0.0d0 |
643 |
|
fij(1:3) = 0.0d0 |
644 |
|
endif |
645 |
< |
|
645 |
> |
|
646 |
|
call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, & |
647 |
|
in_switching_region) |
648 |
< |
|
648 |
> |
|
649 |
|
n_in_j = groupStartCol(j+1) - groupStartCol(j) |
650 |
< |
|
650 |
> |
|
651 |
|
do ia = groupStartRow(i), groupStartRow(i+1)-1 |
652 |
< |
|
652 |
> |
|
653 |
|
atom1 = groupListRow(ia) |
654 |
< |
|
654 |
> |
|
655 |
|
inner: do jb = groupStartCol(j), groupStartCol(j+1)-1 |
656 |
< |
|
656 |
> |
|
657 |
|
atom2 = groupListCol(jb) |
658 |
< |
|
658 |
> |
|
659 |
|
if (skipThisPair(atom1, atom2)) cycle inner |
660 |
|
|
661 |
|
if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then |
697 |
|
endif |
698 |
|
enddo inner |
699 |
|
enddo |
700 |
< |
|
700 |
> |
|
701 |
|
if (loop .eq. PAIR_LOOP) then |
702 |
|
if (in_switching_region) then |
703 |
|
swderiv = vij*dswdr/rgrp |
704 |
|
fij(1) = fij(1) + swderiv*d_grp(1) |
705 |
|
fij(2) = fij(2) + swderiv*d_grp(2) |
706 |
|
fij(3) = fij(3) + swderiv*d_grp(3) |
707 |
< |
|
707 |
> |
|
708 |
|
do ia=groupStartRow(i), groupStartRow(i+1)-1 |
709 |
|
atom1=groupListRow(ia) |
710 |
|
mf = mfactRow(atom1) |
718 |
|
f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf |
719 |
|
#endif |
720 |
|
enddo |
721 |
< |
|
721 |
> |
|
722 |
|
do jb=groupStartCol(j), groupStartCol(j+1)-1 |
723 |
|
atom2=groupListCol(jb) |
724 |
|
mf = mfactCol(atom2) |
733 |
|
#endif |
734 |
|
enddo |
735 |
|
endif |
736 |
< |
|
736 |
> |
|
737 |
|
if (do_stress) call add_stress_tensor(d_grp, fij) |
738 |
|
endif |
739 |
|
end if |
740 |
|
enddo |
741 |
|
enddo outer |
742 |
< |
|
742 |
> |
|
743 |
|
if (update_nlist) then |
744 |
|
#ifdef IS_MPI |
745 |
|
point(nGroupsInRow + 1) = nlist + 1 |
753 |
|
update_nlist = .false. |
754 |
|
endif |
755 |
|
endif |
756 |
< |
|
756 |
> |
|
757 |
|
if (loop .eq. PREPAIR_LOOP) then |
758 |
|
call do_preforce(nlocal, pot) |
759 |
|
endif |
760 |
< |
|
760 |
> |
|
761 |
|
enddo |
762 |
< |
|
762 |
> |
|
763 |
|
!! Do timing |
764 |
|
#ifdef PROFILE |
765 |
|
call cpu_time(forceTimeFinal) |
766 |
|
forceTime = forceTime + forceTimeFinal - forceTimeInitial |
767 |
|
#endif |
768 |
< |
|
768 |
> |
|
769 |
|
#ifdef IS_MPI |
770 |
|
!!distribute forces |
771 |
< |
|
771 |
> |
|
772 |
|
f_temp = 0.0_dp |
773 |
|
call scatter(f_Row,f_temp,plan_atom_row_3d) |
774 |
|
do i = 1,nlocal |
775 |
|
f(1:3,i) = f(1:3,i) + f_temp(1:3,i) |
776 |
|
end do |
777 |
< |
|
777 |
> |
|
778 |
|
f_temp = 0.0_dp |
779 |
|
call scatter(f_Col,f_temp,plan_atom_col_3d) |
780 |
|
do i = 1,nlocal |
781 |
|
f(1:3,i) = f(1:3,i) + f_temp(1:3,i) |
782 |
|
end do |
783 |
< |
|
783 |
> |
|
784 |
|
if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then |
785 |
|
t_temp = 0.0_dp |
786 |
|
call scatter(t_Row,t_temp,plan_atom_row_3d) |
789 |
|
end do |
790 |
|
t_temp = 0.0_dp |
791 |
|
call scatter(t_Col,t_temp,plan_atom_col_3d) |
792 |
< |
|
792 |
> |
|
793 |
|
do i = 1,nlocal |
794 |
|
t(1:3,i) = t(1:3,i) + t_temp(1:3,i) |
795 |
|
end do |
796 |
|
endif |
797 |
< |
|
797 |
> |
|
798 |
|
if (do_pot) then |
799 |
|
! scatter/gather pot_row into the members of my column |
800 |
|
call scatter(pot_Row, pot_Temp, plan_atom_row) |
801 |
< |
|
801 |
> |
|
802 |
|
! scatter/gather pot_local into all other procs |
803 |
|
! add resultant to get total pot |
804 |
|
do i = 1, nlocal |
805 |
|
pot_local = pot_local + pot_Temp(i) |
806 |
|
enddo |
807 |
< |
|
807 |
> |
|
808 |
|
pot_Temp = 0.0_DP |
809 |
< |
|
809 |
> |
|
810 |
|
call scatter(pot_Col, pot_Temp, plan_atom_col) |
811 |
|
do i = 1, nlocal |
812 |
|
pot_local = pot_local + pot_Temp(i) |
813 |
|
enddo |
814 |
< |
|
814 |
> |
|
815 |
|
endif |
816 |
|
#endif |
817 |
< |
|
817 |
> |
|
818 |
|
if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then |
819 |
< |
|
819 |
> |
|
820 |
|
if (FF_uses_RF .and. SIM_uses_RF) then |
821 |
< |
|
821 |
> |
|
822 |
|
#ifdef IS_MPI |
823 |
|
call scatter(rf_Row,rf,plan_atom_row_3d) |
824 |
|
call scatter(rf_Col,rf_Temp,plan_atom_col_3d) |
826 |
|
rf(1:3,i) = rf(1:3,i) + rf_Temp(1:3,i) |
827 |
|
end do |
828 |
|
#endif |
829 |
< |
|
829 |
> |
|
830 |
|
do i = 1, nLocal |
831 |
< |
|
831 |
> |
|
832 |
|
rfpot = 0.0_DP |
833 |
|
#ifdef IS_MPI |
834 |
|
me_i = atid_row(i) |
835 |
|
#else |
836 |
|
me_i = atid(i) |
837 |
|
#endif |
838 |
+ |
iHash = InteractionHash(me_i,me_j) |
839 |
|
|
840 |
< |
if (PropertyMap(me_i)%is_Dipole) then |
841 |
< |
|
840 |
> |
if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then |
841 |
> |
|
842 |
|
mu_i = getDipoleMoment(me_i) |
843 |
< |
|
843 |
> |
|
844 |
|
!! The reaction field needs to include a self contribution |
845 |
|
!! to the field: |
846 |
|
call accumulate_self_rf(i, mu_i, eFrame) |
851 |
|
pot_local = pot_local + rfpot |
852 |
|
#else |
853 |
|
pot = pot + rfpot |
854 |
< |
|
854 |
> |
|
855 |
|
#endif |
856 |
< |
endif |
856 |
> |
endif |
857 |
|
enddo |
858 |
|
endif |
859 |
|
endif |
860 |
< |
|
861 |
< |
|
860 |
> |
|
861 |
> |
|
862 |
|
#ifdef IS_MPI |
863 |
< |
|
863 |
> |
|
864 |
|
if (do_pot) then |
865 |
|
pot = pot + pot_local |
866 |
|
!! we assume the c code will do the allreduce to get the total potential |
867 |
|
!! we could do it right here if we needed to... |
868 |
|
endif |
869 |
< |
|
869 |
> |
|
870 |
|
if (do_stress) then |
871 |
|
call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, & |
872 |
|
mpi_comm_world,mpi_err) |
873 |
|
call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, & |
874 |
|
mpi_comm_world,mpi_err) |
875 |
|
endif |
876 |
< |
|
876 |
> |
|
877 |
|
#else |
878 |
< |
|
878 |
> |
|
879 |
|
if (do_stress) then |
880 |
|
tau = tau_Temp |
881 |
|
virial = virial_Temp |
882 |
|
endif |
883 |
< |
|
883 |
> |
|
884 |
|
#endif |
885 |
< |
|
885 |
> |
|
886 |
|
end subroutine do_force_loop |
887 |
< |
|
887 |
> |
|
888 |
|
subroutine do_pair(i, j, rijsq, d, sw, do_pot, & |
889 |
|
eFrame, A, f, t, pot, vpair, fpair) |
890 |
|
|
901 |
|
real ( kind = dp ), intent(inout) :: rijsq |
902 |
|
real ( kind = dp ) :: r |
903 |
|
real ( kind = dp ), intent(inout) :: d(3) |
904 |
+ |
real ( kind = dp ) :: ebalance |
905 |
|
integer :: me_i, me_j |
906 |
|
|
907 |
+ |
integer :: iHash |
908 |
+ |
|
909 |
|
r = sqrt(rijsq) |
910 |
|
vpair = 0.0d0 |
911 |
|
fpair(1:3) = 0.0d0 |
918 |
|
me_j = atid(j) |
919 |
|
#endif |
920 |
|
|
921 |
< |
! write(*,*) i, j, me_i, me_j |
913 |
< |
|
914 |
< |
if (FF_uses_LennardJones .and. SIM_uses_LennardJones) then |
915 |
< |
|
916 |
< |
if ( PropertyMap(me_i)%is_LennardJones .and. & |
917 |
< |
PropertyMap(me_j)%is_LennardJones ) then |
918 |
< |
call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot) |
919 |
< |
endif |
920 |
< |
|
921 |
< |
endif |
922 |
< |
|
923 |
< |
if (FF_uses_charges .and. SIM_uses_charges) then |
924 |
< |
|
925 |
< |
if (PropertyMap(me_i)%is_Charge .and. PropertyMap(me_j)%is_Charge) then |
926 |
< |
call do_charge_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
927 |
< |
pot, f, do_pot) |
928 |
< |
endif |
929 |
< |
|
930 |
< |
endif |
931 |
< |
|
932 |
< |
if (FF_uses_dipoles .and. SIM_uses_dipoles) then |
933 |
< |
|
934 |
< |
if ( PropertyMap(me_i)%is_Dipole .and. PropertyMap(me_j)%is_Dipole) then |
935 |
< |
call do_dipole_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
936 |
< |
pot, eFrame, f, t, do_pot) |
937 |
< |
if (FF_uses_RF .and. SIM_uses_RF) then |
938 |
< |
call accumulate_rf(i, j, r, eFrame, sw) |
939 |
< |
call rf_correct_forces(i, j, d, r, eFrame, sw, f, fpair) |
940 |
< |
endif |
941 |
< |
endif |
921 |
> |
iHash = InteractionHash(me_i, me_j) |
922 |
|
|
923 |
+ |
if ( iand(iHash, LJ_PAIR).ne.0 ) then |
924 |
+ |
call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot) |
925 |
|
endif |
926 |
|
|
927 |
< |
if (FF_uses_Sticky .and. SIM_uses_sticky) then |
927 |
> |
if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then |
928 |
> |
call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, & |
929 |
> |
pot, eFrame, f, t, do_pot) |
930 |
|
|
931 |
< |
if ( PropertyMap(me_i)%is_Sticky .and. PropertyMap(me_j)%is_Sticky) then |
932 |
< |
call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
933 |
< |
pot, A, f, t, do_pot) |
931 |
> |
if (FF_uses_RF .and. SIM_uses_RF) then |
932 |
> |
|
933 |
> |
! CHECK ME (RF needs to know about all electrostatic types) |
934 |
> |
call accumulate_rf(i, j, r, eFrame, sw) |
935 |
> |
call rf_correct_forces(i, j, d, r, eFrame, sw, f, fpair) |
936 |
|
endif |
937 |
< |
|
937 |
> |
|
938 |
|
endif |
939 |
|
|
940 |
+ |
if ( iand(iHash, STICKY_PAIR).ne.0 ) then |
941 |
+ |
call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
942 |
+ |
pot, A, f, t, do_pot) |
943 |
+ |
endif |
944 |
|
|
945 |
< |
if (FF_uses_GayBerne .and. SIM_uses_GayBerne) then |
946 |
< |
|
947 |
< |
if ( PropertyMap(me_i)%is_GayBerne .and. & |
958 |
< |
PropertyMap(me_j)%is_GayBerne) then |
959 |
< |
call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
960 |
< |
pot, A, f, t, do_pot) |
961 |
< |
endif |
962 |
< |
|
945 |
> |
if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then |
946 |
> |
call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
947 |
> |
pot, A, f, t, do_pot) |
948 |
|
endif |
949 |
< |
|
950 |
< |
if (FF_uses_EAM .and. SIM_uses_EAM) then |
951 |
< |
|
952 |
< |
if ( PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) then |
968 |
< |
call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, & |
969 |
< |
do_pot) |
970 |
< |
endif |
971 |
< |
|
949 |
> |
|
950 |
> |
if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then |
951 |
> |
call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
952 |
> |
pot, A, f, t, do_pot) |
953 |
|
endif |
954 |
+ |
|
955 |
+ |
if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then |
956 |
+ |
! call do_gblj_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
957 |
+ |
! pot, A, f, t, do_pot) |
958 |
+ |
endif |
959 |
|
|
960 |
+ |
if ( iand(iHash, EAM_PAIR).ne.0 ) then |
961 |
+ |
call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, & |
962 |
+ |
do_pot) |
963 |
+ |
endif |
964 |
|
|
965 |
< |
! write(*,*) PropertyMap(me_i)%is_Shape,PropertyMap(me_j)%is_Shape |
965 |
> |
if ( iand(iHash, SHAPE_PAIR).ne.0 ) then |
966 |
> |
call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
967 |
> |
pot, A, f, t, do_pot) |
968 |
> |
endif |
969 |
|
|
970 |
< |
if (FF_uses_Shapes .and. SIM_uses_Shapes) then |
971 |
< |
if ( PropertyMap(me_i)%is_Shape .and. & |
972 |
< |
PropertyMap(me_j)%is_Shape ) then |
980 |
< |
call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
981 |
< |
pot, A, f, t, do_pot) |
982 |
< |
endif |
983 |
< |
|
970 |
> |
if ( iand(iHash, SHAPE_LJ).ne.0 ) then |
971 |
> |
call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
972 |
> |
pot, A, f, t, do_pot) |
973 |
|
endif |
974 |
|
|
975 |
|
end subroutine do_pair |
977 |
|
subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, & |
978 |
|
do_pot, do_stress, eFrame, A, f, t, pot) |
979 |
|
|
980 |
< |
real( kind = dp ) :: pot, sw |
981 |
< |
real( kind = dp ), dimension(9,nLocal) :: eFrame |
982 |
< |
real (kind=dp), dimension(9,nLocal) :: A |
983 |
< |
real (kind=dp), dimension(3,nLocal) :: f |
984 |
< |
real (kind=dp), dimension(3,nLocal) :: t |
996 |
< |
|
997 |
< |
logical, intent(inout) :: do_pot, do_stress |
998 |
< |
integer, intent(in) :: i, j |
999 |
< |
real ( kind = dp ), intent(inout) :: rijsq, rcijsq |
1000 |
< |
real ( kind = dp ) :: r, rc |
1001 |
< |
real ( kind = dp ), intent(inout) :: d(3), dc(3) |
1002 |
< |
|
1003 |
< |
logical :: is_EAM_i, is_EAM_j |
1004 |
< |
|
1005 |
< |
integer :: me_i, me_j |
1006 |
< |
|
980 |
> |
real( kind = dp ) :: pot, sw |
981 |
> |
real( kind = dp ), dimension(9,nLocal) :: eFrame |
982 |
> |
real (kind=dp), dimension(9,nLocal) :: A |
983 |
> |
real (kind=dp), dimension(3,nLocal) :: f |
984 |
> |
real (kind=dp), dimension(3,nLocal) :: t |
985 |
|
|
986 |
< |
r = sqrt(rijsq) |
987 |
< |
if (SIM_uses_molecular_cutoffs) then |
988 |
< |
rc = sqrt(rcijsq) |
989 |
< |
else |
990 |
< |
rc = r |
1013 |
< |
endif |
1014 |
< |
|
986 |
> |
logical, intent(inout) :: do_pot, do_stress |
987 |
> |
integer, intent(in) :: i, j |
988 |
> |
real ( kind = dp ), intent(inout) :: rijsq, rcijsq |
989 |
> |
real ( kind = dp ) :: r, rc |
990 |
> |
real ( kind = dp ), intent(inout) :: d(3), dc(3) |
991 |
|
|
992 |
+ |
integer :: me_i, me_j, iHash |
993 |
+ |
|
994 |
|
#ifdef IS_MPI |
995 |
< |
me_i = atid_row(i) |
996 |
< |
me_j = atid_col(j) |
995 |
> |
me_i = atid_row(i) |
996 |
> |
me_j = atid_col(j) |
997 |
|
#else |
998 |
< |
me_i = atid(i) |
999 |
< |
me_j = atid(j) |
998 |
> |
me_i = atid(i) |
999 |
> |
me_j = atid(j) |
1000 |
|
#endif |
1023 |
– |
|
1024 |
– |
if (FF_uses_EAM .and. SIM_uses_EAM) then |
1025 |
– |
|
1026 |
– |
if (PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) & |
1027 |
– |
call calc_EAM_prepair_rho(i, j, d, r, rijsq ) |
1028 |
– |
|
1029 |
– |
endif |
1030 |
– |
|
1031 |
– |
end subroutine do_prepair |
1032 |
– |
|
1033 |
– |
|
1034 |
– |
subroutine do_preforce(nlocal,pot) |
1035 |
– |
integer :: nlocal |
1036 |
– |
real( kind = dp ) :: pot |
1037 |
– |
|
1038 |
– |
if (FF_uses_EAM .and. SIM_uses_EAM) then |
1039 |
– |
call calc_EAM_preforce_Frho(nlocal,pot) |
1040 |
– |
endif |
1041 |
– |
|
1042 |
– |
|
1043 |
– |
end subroutine do_preforce |
1044 |
– |
|
1045 |
– |
|
1046 |
– |
subroutine get_interatomic_vector(q_i, q_j, d, r_sq) |
1047 |
– |
|
1048 |
– |
real (kind = dp), dimension(3) :: q_i |
1049 |
– |
real (kind = dp), dimension(3) :: q_j |
1050 |
– |
real ( kind = dp ), intent(out) :: r_sq |
1051 |
– |
real( kind = dp ) :: d(3), scaled(3) |
1052 |
– |
integer i |
1053 |
– |
|
1054 |
– |
d(1:3) = q_j(1:3) - q_i(1:3) |
1055 |
– |
|
1056 |
– |
! Wrap back into periodic box if necessary |
1057 |
– |
if ( SIM_uses_PBC ) then |
1058 |
– |
|
1059 |
– |
if( .not.boxIsOrthorhombic ) then |
1060 |
– |
! calc the scaled coordinates. |
1061 |
– |
|
1062 |
– |
scaled = matmul(HmatInv, d) |
1063 |
– |
|
1064 |
– |
! wrap the scaled coordinates |
1065 |
– |
|
1066 |
– |
scaled = scaled - anint(scaled) |
1067 |
– |
|
1068 |
– |
|
1069 |
– |
! calc the wrapped real coordinates from the wrapped scaled |
1070 |
– |
! coordinates |
1071 |
– |
|
1072 |
– |
d = matmul(Hmat,scaled) |
1073 |
– |
|
1074 |
– |
else |
1075 |
– |
! calc the scaled coordinates. |
1076 |
– |
|
1077 |
– |
do i = 1, 3 |
1078 |
– |
scaled(i) = d(i) * HmatInv(i,i) |
1079 |
– |
|
1080 |
– |
! wrap the scaled coordinates |
1081 |
– |
|
1082 |
– |
scaled(i) = scaled(i) - anint(scaled(i)) |
1083 |
– |
|
1084 |
– |
! calc the wrapped real coordinates from the wrapped scaled |
1085 |
– |
! coordinates |
1086 |
– |
|
1087 |
– |
d(i) = scaled(i)*Hmat(i,i) |
1088 |
– |
enddo |
1089 |
– |
endif |
1090 |
– |
|
1091 |
– |
endif |
1092 |
– |
|
1093 |
– |
r_sq = dot_product(d,d) |
1094 |
– |
|
1095 |
– |
end subroutine get_interatomic_vector |
1096 |
– |
|
1097 |
– |
subroutine zero_work_arrays() |
1098 |
– |
|
1099 |
– |
#ifdef IS_MPI |
1100 |
– |
|
1101 |
– |
q_Row = 0.0_dp |
1102 |
– |
q_Col = 0.0_dp |
1001 |
|
|
1002 |
< |
q_group_Row = 0.0_dp |
1003 |
< |
q_group_Col = 0.0_dp |
1004 |
< |
|
1005 |
< |
eFrame_Row = 0.0_dp |
1006 |
< |
eFrame_Col = 0.0_dp |
1007 |
< |
|
1008 |
< |
A_Row = 0.0_dp |
1009 |
< |
A_Col = 0.0_dp |
1010 |
< |
|
1011 |
< |
f_Row = 0.0_dp |
1012 |
< |
f_Col = 0.0_dp |
1013 |
< |
f_Temp = 0.0_dp |
1014 |
< |
|
1015 |
< |
t_Row = 0.0_dp |
1016 |
< |
t_Col = 0.0_dp |
1017 |
< |
t_Temp = 0.0_dp |
1018 |
< |
|
1019 |
< |
pot_Row = 0.0_dp |
1020 |
< |
pot_Col = 0.0_dp |
1021 |
< |
pot_Temp = 0.0_dp |
1022 |
< |
|
1023 |
< |
rf_Row = 0.0_dp |
1024 |
< |
rf_Col = 0.0_dp |
1025 |
< |
rf_Temp = 0.0_dp |
1026 |
< |
|
1027 |
< |
#endif |
1028 |
< |
|
1029 |
< |
if (FF_uses_EAM .and. SIM_uses_EAM) then |
1030 |
< |
call clean_EAM() |
1031 |
< |
endif |
1032 |
< |
|
1033 |
< |
rf = 0.0_dp |
1034 |
< |
tau_Temp = 0.0_dp |
1035 |
< |
virial_Temp = 0.0_dp |
1036 |
< |
end subroutine zero_work_arrays |
1037 |
< |
|
1038 |
< |
function skipThisPair(atom1, atom2) result(skip_it) |
1039 |
< |
integer, intent(in) :: atom1 |
1040 |
< |
integer, intent(in), optional :: atom2 |
1041 |
< |
logical :: skip_it |
1042 |
< |
integer :: unique_id_1, unique_id_2 |
1043 |
< |
integer :: me_i,me_j |
1044 |
< |
integer :: i |
1045 |
< |
|
1046 |
< |
skip_it = .false. |
1047 |
< |
|
1048 |
< |
!! there are a number of reasons to skip a pair or a particle |
1049 |
< |
!! mostly we do this to exclude atoms who are involved in short |
1050 |
< |
!! range interactions (bonds, bends, torsions), but we also need |
1051 |
< |
!! to exclude some overcounted interactions that result from |
1052 |
< |
!! the parallel decomposition |
1053 |
< |
|
1002 |
> |
iHash = InteractionHash(me_i, me_j) |
1003 |
> |
|
1004 |
> |
if ( iand(iHash, EAM_PAIR).ne.0 ) then |
1005 |
> |
call calc_EAM_prepair_rho(i, j, d, r, rijsq ) |
1006 |
> |
endif |
1007 |
> |
|
1008 |
> |
end subroutine do_prepair |
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), scaled(3) |
1029 |
> |
integer i |
1030 |
> |
|
1031 |
> |
d(1:3) = q_j(1:3) - q_i(1:3) |
1032 |
> |
|
1033 |
> |
! Wrap back into periodic box if necessary |
1034 |
> |
if ( SIM_uses_PBC ) then |
1035 |
> |
|
1036 |
> |
if( .not.boxIsOrthorhombic ) then |
1037 |
> |
! calc the scaled coordinates. |
1038 |
> |
|
1039 |
> |
scaled = matmul(HmatInv, d) |
1040 |
> |
|
1041 |
> |
! wrap the scaled coordinates |
1042 |
> |
|
1043 |
> |
scaled = scaled - anint(scaled) |
1044 |
> |
|
1045 |
> |
|
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 |
1069 |
> |
|
1070 |
> |
r_sq = dot_product(d,d) |
1071 |
> |
|
1072 |
> |
end subroutine get_interatomic_vector |
1073 |
> |
|
1074 |
> |
subroutine zero_work_arrays() |
1075 |
> |
|
1076 |
|
#ifdef IS_MPI |
1077 |
< |
!! in MPI, we have to look up the unique IDs for each atom |
1078 |
< |
unique_id_1 = AtomRowToGlobal(atom1) |
1077 |
> |
|
1078 |
> |
q_Row = 0.0_dp |
1079 |
> |
q_Col = 0.0_dp |
1080 |
> |
|
1081 |
> |
q_group_Row = 0.0_dp |
1082 |
> |
q_group_Col = 0.0_dp |
1083 |
> |
|
1084 |
> |
eFrame_Row = 0.0_dp |
1085 |
> |
eFrame_Col = 0.0_dp |
1086 |
> |
|
1087 |
> |
A_Row = 0.0_dp |
1088 |
> |
A_Col = 0.0_dp |
1089 |
> |
|
1090 |
> |
f_Row = 0.0_dp |
1091 |
> |
f_Col = 0.0_dp |
1092 |
> |
f_Temp = 0.0_dp |
1093 |
> |
|
1094 |
> |
t_Row = 0.0_dp |
1095 |
> |
t_Col = 0.0_dp |
1096 |
> |
t_Temp = 0.0_dp |
1097 |
> |
|
1098 |
> |
pot_Row = 0.0_dp |
1099 |
> |
pot_Col = 0.0_dp |
1100 |
> |
pot_Temp = 0.0_dp |
1101 |
> |
|
1102 |
> |
rf_Row = 0.0_dp |
1103 |
> |
rf_Col = 0.0_dp |
1104 |
> |
rf_Temp = 0.0_dp |
1105 |
> |
|
1106 |
> |
#endif |
1107 |
> |
|
1108 |
> |
if (FF_uses_EAM .and. SIM_uses_EAM) then |
1109 |
> |
call clean_EAM() |
1110 |
> |
endif |
1111 |
> |
|
1112 |
> |
rf = 0.0_dp |
1113 |
> |
tau_Temp = 0.0_dp |
1114 |
> |
virial_Temp = 0.0_dp |
1115 |
> |
end subroutine zero_work_arrays |
1116 |
> |
|
1117 |
> |
function skipThisPair(atom1, atom2) result(skip_it) |
1118 |
> |
integer, intent(in) :: atom1 |
1119 |
> |
integer, intent(in), optional :: atom2 |
1120 |
> |
logical :: skip_it |
1121 |
> |
integer :: unique_id_1, unique_id_2 |
1122 |
> |
integer :: me_i,me_j |
1123 |
> |
integer :: i |
1124 |
> |
|
1125 |
> |
skip_it = .false. |
1126 |
> |
|
1127 |
> |
!! there are a number of reasons to skip a pair or a particle |
1128 |
> |
!! mostly we do this to exclude atoms who are involved in short |
1129 |
> |
!! range interactions (bonds, bends, torsions), but we also need |
1130 |
> |
!! to exclude some overcounted interactions that result from |
1131 |
> |
!! the parallel decomposition |
1132 |
> |
|
1133 |
> |
#ifdef IS_MPI |
1134 |
> |
!! in MPI, we have to look up the unique IDs for each atom |
1135 |
> |
unique_id_1 = AtomRowToGlobal(atom1) |
1136 |
|
#else |
1137 |
< |
!! in the normal loop, the atom numbers are unique |
1138 |
< |
unique_id_1 = atom1 |
1137 |
> |
!! in the normal loop, the atom numbers are unique |
1138 |
> |
unique_id_1 = atom1 |
1139 |
|
#endif |
1140 |
< |
|
1141 |
< |
!! We were called with only one atom, so just check the global exclude |
1142 |
< |
!! list for this atom |
1143 |
< |
if (.not. present(atom2)) then |
1144 |
< |
do i = 1, nExcludes_global |
1145 |
< |
if (excludesGlobal(i) == unique_id_1) then |
1146 |
< |
skip_it = .true. |
1147 |
< |
return |
1148 |
< |
end if |
1149 |
< |
end do |
1150 |
< |
return |
1151 |
< |
end if |
1152 |
< |
|
1140 |
> |
|
1141 |
> |
!! We were called with only one atom, so just check the global exclude |
1142 |
> |
!! list for this atom |
1143 |
> |
if (.not. present(atom2)) then |
1144 |
> |
do i = 1, nExcludes_global |
1145 |
> |
if (excludesGlobal(i) == unique_id_1) then |
1146 |
> |
skip_it = .true. |
1147 |
> |
return |
1148 |
> |
end if |
1149 |
> |
end do |
1150 |
> |
return |
1151 |
> |
end if |
1152 |
> |
|
1153 |
|
#ifdef IS_MPI |
1154 |
< |
unique_id_2 = AtomColToGlobal(atom2) |
1154 |
> |
unique_id_2 = AtomColToGlobal(atom2) |
1155 |
|
#else |
1156 |
< |
unique_id_2 = atom2 |
1156 |
> |
unique_id_2 = atom2 |
1157 |
|
#endif |
1158 |
< |
|
1158 |
> |
|
1159 |
|
#ifdef IS_MPI |
1160 |
< |
!! this situation should only arise in MPI simulations |
1161 |
< |
if (unique_id_1 == unique_id_2) then |
1162 |
< |
skip_it = .true. |
1163 |
< |
return |
1164 |
< |
end if |
1165 |
< |
|
1166 |
< |
!! this prevents us from doing the pair on multiple processors |
1167 |
< |
if (unique_id_1 < unique_id_2) then |
1168 |
< |
if (mod(unique_id_1 + unique_id_2,2) == 0) then |
1169 |
< |
skip_it = .true. |
1170 |
< |
return |
1171 |
< |
endif |
1172 |
< |
else |
1173 |
< |
if (mod(unique_id_1 + unique_id_2,2) == 1) then |
1174 |
< |
skip_it = .true. |
1175 |
< |
return |
1176 |
< |
endif |
1177 |
< |
endif |
1160 |
> |
!! this situation should only arise in MPI simulations |
1161 |
> |
if (unique_id_1 == unique_id_2) then |
1162 |
> |
skip_it = .true. |
1163 |
> |
return |
1164 |
> |
end if |
1165 |
> |
|
1166 |
> |
!! this prevents us from doing the pair on multiple processors |
1167 |
> |
if (unique_id_1 < unique_id_2) then |
1168 |
> |
if (mod(unique_id_1 + unique_id_2,2) == 0) then |
1169 |
> |
skip_it = .true. |
1170 |
> |
return |
1171 |
> |
endif |
1172 |
> |
else |
1173 |
> |
if (mod(unique_id_1 + unique_id_2,2) == 1) then |
1174 |
> |
skip_it = .true. |
1175 |
> |
return |
1176 |
> |
endif |
1177 |
> |
endif |
1178 |
|
#endif |
1179 |
< |
|
1180 |
< |
!! the rest of these situations can happen in all simulations: |
1181 |
< |
do i = 1, nExcludes_global |
1182 |
< |
if ((excludesGlobal(i) == unique_id_1) .or. & |
1183 |
< |
(excludesGlobal(i) == unique_id_2)) then |
1184 |
< |
skip_it = .true. |
1185 |
< |
return |
1186 |
< |
endif |
1187 |
< |
enddo |
1188 |
< |
|
1189 |
< |
do i = 1, nSkipsForAtom(atom1) |
1190 |
< |
if (skipsForAtom(atom1, i) .eq. unique_id_2) then |
1191 |
< |
skip_it = .true. |
1192 |
< |
return |
1193 |
< |
endif |
1194 |
< |
end do |
1195 |
< |
|
1196 |
< |
return |
1197 |
< |
end function skipThisPair |
1198 |
< |
|
1199 |
< |
function FF_UsesDirectionalAtoms() result(doesit) |
1200 |
< |
logical :: doesit |
1201 |
< |
doesit = FF_uses_DirectionalAtoms .or. FF_uses_Dipoles .or. & |
1202 |
< |
FF_uses_Sticky .or. FF_uses_GayBerne .or. FF_uses_Shapes |
1203 |
< |
end function FF_UsesDirectionalAtoms |
1204 |
< |
|
1205 |
< |
function FF_RequiresPrepairCalc() result(doesit) |
1206 |
< |
logical :: doesit |
1207 |
< |
doesit = FF_uses_EAM |
1208 |
< |
end function FF_RequiresPrepairCalc |
1209 |
< |
|
1210 |
< |
function FF_RequiresPostpairCalc() result(doesit) |
1211 |
< |
logical :: doesit |
1212 |
< |
doesit = FF_uses_RF |
1213 |
< |
end function FF_RequiresPostpairCalc |
1237 |
< |
|
1179 |
> |
|
1180 |
> |
!! the rest of these situations can happen in all simulations: |
1181 |
> |
do i = 1, nExcludes_global |
1182 |
> |
if ((excludesGlobal(i) == unique_id_1) .or. & |
1183 |
> |
(excludesGlobal(i) == unique_id_2)) then |
1184 |
> |
skip_it = .true. |
1185 |
> |
return |
1186 |
> |
endif |
1187 |
> |
enddo |
1188 |
> |
|
1189 |
> |
do i = 1, nSkipsForAtom(atom1) |
1190 |
> |
if (skipsForAtom(atom1, i) .eq. unique_id_2) then |
1191 |
> |
skip_it = .true. |
1192 |
> |
return |
1193 |
> |
endif |
1194 |
> |
end do |
1195 |
> |
|
1196 |
> |
return |
1197 |
> |
end function skipThisPair |
1198 |
> |
|
1199 |
> |
function FF_UsesDirectionalAtoms() result(doesit) |
1200 |
> |
logical :: doesit |
1201 |
> |
doesit = FF_uses_DirectionalAtoms |
1202 |
> |
end function FF_UsesDirectionalAtoms |
1203 |
> |
|
1204 |
> |
function FF_RequiresPrepairCalc() result(doesit) |
1205 |
> |
logical :: doesit |
1206 |
> |
doesit = FF_uses_EAM |
1207 |
> |
end function FF_RequiresPrepairCalc |
1208 |
> |
|
1209 |
> |
function FF_RequiresPostpairCalc() result(doesit) |
1210 |
> |
logical :: doesit |
1211 |
> |
doesit = FF_uses_RF |
1212 |
> |
end function FF_RequiresPostpairCalc |
1213 |
> |
|
1214 |
|
#ifdef PROFILE |
1215 |
< |
function getforcetime() result(totalforcetime) |
1216 |
< |
real(kind=dp) :: totalforcetime |
1217 |
< |
totalforcetime = forcetime |
1218 |
< |
end function getforcetime |
1215 |
> |
function getforcetime() result(totalforcetime) |
1216 |
> |
real(kind=dp) :: totalforcetime |
1217 |
> |
totalforcetime = forcetime |
1218 |
> |
end function getforcetime |
1219 |
|
#endif |
1244 |
– |
|
1245 |
– |
!! This cleans componets of force arrays belonging only to fortran |
1220 |
|
|
1221 |
< |
subroutine add_stress_tensor(dpair, fpair) |
1222 |
< |
|
1223 |
< |
real( kind = dp ), dimension(3), intent(in) :: dpair, fpair |
1224 |
< |
|
1225 |
< |
! because the d vector is the rj - ri vector, and |
1226 |
< |
! because fx, fy, fz are the force on atom i, we need a |
1227 |
< |
! negative sign here: |
1228 |
< |
|
1229 |
< |
tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1) |
1230 |
< |
tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2) |
1231 |
< |
tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3) |
1232 |
< |
tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1) |
1233 |
< |
tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2) |
1234 |
< |
tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3) |
1235 |
< |
tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1) |
1236 |
< |
tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2) |
1237 |
< |
tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3) |
1238 |
< |
|
1239 |
< |
virial_Temp = virial_Temp + & |
1240 |
< |
(tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |
1241 |
< |
|
1242 |
< |
end subroutine add_stress_tensor |
1243 |
< |
|
1221 |
> |
!! This cleans componets of force arrays belonging only to fortran |
1222 |
> |
|
1223 |
> |
subroutine add_stress_tensor(dpair, fpair) |
1224 |
> |
|
1225 |
> |
real( kind = dp ), dimension(3), intent(in) :: dpair, fpair |
1226 |
> |
|
1227 |
> |
! because the d vector is the rj - ri vector, and |
1228 |
> |
! because fx, fy, fz are the force on atom i, we need a |
1229 |
> |
! negative sign here: |
1230 |
> |
|
1231 |
> |
tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1) |
1232 |
> |
tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2) |
1233 |
> |
tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3) |
1234 |
> |
tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1) |
1235 |
> |
tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2) |
1236 |
> |
tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3) |
1237 |
> |
tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1) |
1238 |
> |
tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2) |
1239 |
> |
tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3) |
1240 |
> |
|
1241 |
> |
virial_Temp = virial_Temp + & |
1242 |
> |
(tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |
1243 |
> |
|
1244 |
> |
end subroutine add_stress_tensor |
1245 |
> |
|
1246 |
|
end module doForces |