45 |
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46 |
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!! @author Charles F. Vardeman II |
47 |
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!! @author Matthew Meineke |
48 |
< |
!! @version $Id: doForces.F90,v 1.20 2005-06-27 21:01:30 gezelter Exp $, $Date: 2005-06-27 21:01:30 $, $Name: not supported by cvs2svn $, $Revision: 1.20 $ |
48 |
> |
!! @version $Id: doForces.F90,v 1.27 2005-08-09 19:40:56 chuckv Exp $, $Date: 2005-08-09 19:40:56 $, $Name: not supported by cvs2svn $, $Revision: 1.27 $ |
49 |
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50 |
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51 |
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module doForces |
81 |
|
logical, save :: haveRlist = .false. |
82 |
|
logical, save :: haveNeighborList = .false. |
83 |
|
logical, save :: haveSIMvariables = .false. |
84 |
– |
logical, save :: havePropertyMap = .false. |
84 |
|
logical, save :: haveSaneForceField = .false. |
85 |
+ |
logical, save :: haveInteractionMap = .false. |
86 |
|
|
87 |
|
logical, save :: FF_uses_DirectionalAtoms |
88 |
|
logical, save :: FF_uses_LennardJones |
116 |
|
logical, save :: SIM_uses_PBC |
117 |
|
logical, save :: SIM_uses_molecular_cutoffs |
118 |
|
|
119 |
– |
real(kind=dp), save :: rlist, rlistsq |
119 |
|
|
120 |
|
public :: init_FF |
121 |
|
public :: do_force_loop |
122 |
< |
public :: setRlistDF |
122 |
> |
! public :: setRlistDF |
123 |
> |
!public :: addInteraction |
124 |
> |
!public :: setInteractionHash |
125 |
> |
!public :: getInteractionHash |
126 |
> |
public :: createInteractionMap |
127 |
> |
public :: createGroupCutoffs |
128 |
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|
129 |
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#ifdef PROFILE |
130 |
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public :: getforcetime |
132 |
|
real :: forceTimeInitial, forceTimeFinal |
133 |
|
integer :: nLoops |
134 |
|
#endif |
135 |
+ |
|
136 |
+ |
!! Variables for cutoff mapping and interaction mapping |
137 |
+ |
! Bit hash to determine pair-pair interactions. |
138 |
+ |
integer, dimension(:,:),allocatable :: InteractionHash |
139 |
+ |
!! Cuttoffs in OOPSE are handled on a Group-Group pair basis. |
140 |
+ |
! Largest cutoff for atypes for all potentials |
141 |
+ |
real(kind=dp), dimension(:), allocatable :: atypeMaxCuttoff |
142 |
+ |
! Largest cutoff for groups |
143 |
+ |
real(kind=dp), dimension(:), allocatable :: groupMaxCutoff |
144 |
+ |
! Group to Gtype transformation Map |
145 |
+ |
integer,dimension(:), allocatable :: groupToGtype |
146 |
+ |
! Group Type Max Cutoff |
147 |
+ |
real(kind=dp), dimension(:), allocatable :: gtypeMaxCutoff |
148 |
+ |
! GroupType definition |
149 |
+ |
type ::gtype |
150 |
+ |
real(kind=dp) :: rcut ! Group Cutoff |
151 |
+ |
real(kind=dp) :: rcutsq ! Group Cutoff Squared |
152 |
+ |
real(kind=dp) :: rlistsq ! List cutoff Squared |
153 |
+ |
end type gtype |
154 |
|
|
155 |
< |
type :: Properties |
156 |
< |
logical :: is_Directional = .false. |
134 |
< |
logical :: is_LennardJones = .false. |
135 |
< |
logical :: is_Electrostatic = .false. |
136 |
< |
logical :: is_Charge = .false. |
137 |
< |
logical :: is_Dipole = .false. |
138 |
< |
logical :: is_Quadrupole = .false. |
139 |
< |
logical :: is_Sticky = .false. |
140 |
< |
logical :: is_StickyPower = .false. |
141 |
< |
logical :: is_GayBerne = .false. |
142 |
< |
logical :: is_EAM = .false. |
143 |
< |
logical :: is_Shape = .false. |
144 |
< |
logical :: is_FLARB = .false. |
145 |
< |
end type Properties |
146 |
< |
|
147 |
< |
type(Properties), dimension(:),allocatable :: PropertyMap |
148 |
< |
|
155 |
> |
type(gtype), dimension(:,:), allocatable :: gtypeCutoffMap |
156 |
> |
|
157 |
|
contains |
158 |
|
|
159 |
< |
subroutine setRlistDF( this_rlist ) |
160 |
< |
|
153 |
< |
real(kind=dp) :: this_rlist |
154 |
< |
|
155 |
< |
rlist = this_rlist |
156 |
< |
rlistsq = rlist * rlist |
157 |
< |
|
158 |
< |
haveRlist = .true. |
159 |
< |
|
160 |
< |
end subroutine setRlistDF |
161 |
< |
|
162 |
< |
subroutine createPropertyMap(status) |
159 |
> |
|
160 |
> |
subroutine createInteractionMap(status) |
161 |
|
integer :: nAtypes |
162 |
< |
integer :: status |
162 |
> |
integer, intent(out) :: status |
163 |
|
integer :: i |
164 |
< |
logical :: thisProperty |
165 |
< |
real (kind=DP) :: thisDPproperty |
164 |
> |
integer :: j |
165 |
> |
integer :: ihash |
166 |
> |
real(kind=dp) :: myRcut |
167 |
> |
!! Test Types |
168 |
> |
logical :: i_is_LJ |
169 |
> |
logical :: i_is_Elect |
170 |
> |
logical :: i_is_Sticky |
171 |
> |
logical :: i_is_StickyP |
172 |
> |
logical :: i_is_GB |
173 |
> |
logical :: i_is_EAM |
174 |
> |
logical :: i_is_Shape |
175 |
> |
logical :: j_is_LJ |
176 |
> |
logical :: j_is_Elect |
177 |
> |
logical :: j_is_Sticky |
178 |
> |
logical :: j_is_StickyP |
179 |
> |
logical :: j_is_GB |
180 |
> |
logical :: j_is_EAM |
181 |
> |
logical :: j_is_Shape |
182 |
> |
|
183 |
> |
status = 0 |
184 |
|
|
185 |
< |
status = 0 |
186 |
< |
|
185 |
> |
if (.not. associated(atypes)) then |
186 |
> |
call handleError("atype", "atypes was not present before call of createDefaultInteractionHash!") |
187 |
> |
status = -1 |
188 |
> |
return |
189 |
> |
endif |
190 |
> |
|
191 |
|
nAtypes = getSize(atypes) |
192 |
< |
|
192 |
> |
|
193 |
|
if (nAtypes == 0) then |
194 |
|
status = -1 |
195 |
|
return |
196 |
|
end if |
197 |
|
|
198 |
< |
if (.not. allocated(PropertyMap)) then |
199 |
< |
allocate(PropertyMap(nAtypes)) |
198 |
> |
if (.not. allocated(InteractionHash)) then |
199 |
> |
allocate(InteractionHash(nAtypes,nAtypes)) |
200 |
|
endif |
201 |
< |
|
201 |
> |
|
202 |
|
do i = 1, nAtypes |
203 |
< |
call getElementProperty(atypes, i, "is_Directional", thisProperty) |
204 |
< |
PropertyMap(i)%is_Directional = thisProperty |
203 |
> |
call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ) |
204 |
> |
call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect) |
205 |
> |
call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky) |
206 |
> |
call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP) |
207 |
> |
call getElementProperty(atypes, i, "is_GayBerne", i_is_GB) |
208 |
> |
call getElementProperty(atypes, i, "is_EAM", i_is_EAM) |
209 |
> |
call getElementProperty(atypes, i, "is_Shape", i_is_Shape) |
210 |
|
|
211 |
< |
call getElementProperty(atypes, i, "is_LennardJones", thisProperty) |
187 |
< |
PropertyMap(i)%is_LennardJones = thisProperty |
211 |
> |
do j = i, nAtypes |
212 |
|
|
213 |
< |
call getElementProperty(atypes, i, "is_Electrostatic", thisProperty) |
214 |
< |
PropertyMap(i)%is_Electrostatic = thisProperty |
213 |
> |
iHash = 0 |
214 |
> |
myRcut = 0.0_dp |
215 |
|
|
216 |
< |
call getElementProperty(atypes, i, "is_Charge", thisProperty) |
217 |
< |
PropertyMap(i)%is_Charge = thisProperty |
216 |
> |
call getElementProperty(atypes, j, "is_LennardJones", j_is_LJ) |
217 |
> |
call getElementProperty(atypes, j, "is_Electrostatic", j_is_Elect) |
218 |
> |
call getElementProperty(atypes, j, "is_Sticky", j_is_Sticky) |
219 |
> |
call getElementProperty(atypes, j, "is_StickyPower", j_is_StickyP) |
220 |
> |
call getElementProperty(atypes, j, "is_GayBerne", j_is_GB) |
221 |
> |
call getElementProperty(atypes, j, "is_EAM", j_is_EAM) |
222 |
> |
call getElementProperty(atypes, j, "is_Shape", j_is_Shape) |
223 |
|
|
224 |
< |
call getElementProperty(atypes, i, "is_Dipole", thisProperty) |
225 |
< |
PropertyMap(i)%is_Dipole = thisProperty |
224 |
> |
if (i_is_LJ .and. j_is_LJ) then |
225 |
> |
iHash = ior(iHash, LJ_PAIR) |
226 |
> |
endif |
227 |
> |
|
228 |
> |
if (i_is_Elect .and. j_is_Elect) then |
229 |
> |
iHash = ior(iHash, ELECTROSTATIC_PAIR) |
230 |
> |
endif |
231 |
> |
|
232 |
> |
if (i_is_Sticky .and. j_is_Sticky) then |
233 |
> |
iHash = ior(iHash, STICKY_PAIR) |
234 |
> |
endif |
235 |
|
|
236 |
< |
call getElementProperty(atypes, i, "is_Quadrupole", thisProperty) |
237 |
< |
PropertyMap(i)%is_Quadrupole = thisProperty |
236 |
> |
if (i_is_StickyP .and. j_is_StickyP) then |
237 |
> |
iHash = ior(iHash, STICKYPOWER_PAIR) |
238 |
> |
endif |
239 |
|
|
240 |
< |
call getElementProperty(atypes, i, "is_Sticky", thisProperty) |
241 |
< |
PropertyMap(i)%is_Sticky = thisProperty |
242 |
< |
|
204 |
< |
call getElementProperty(atypes, i, "is_StickyPower", thisProperty) |
205 |
< |
PropertyMap(i)%is_StickyPower = thisProperty |
240 |
> |
if (i_is_EAM .and. j_is_EAM) then |
241 |
> |
iHash = ior(iHash, EAM_PAIR) |
242 |
> |
endif |
243 |
|
|
244 |
< |
call getElementProperty(atypes, i, "is_GayBerne", thisProperty) |
245 |
< |
PropertyMap(i)%is_GayBerne = thisProperty |
244 |
> |
if (i_is_GB .and. j_is_GB) iHash = ior(iHash, GAYBERNE_PAIR) |
245 |
> |
if (i_is_GB .and. j_is_LJ) iHash = ior(iHash, GAYBERNE_LJ) |
246 |
> |
if (i_is_LJ .and. j_is_GB) iHash = ior(iHash, GAYBERNE_LJ) |
247 |
|
|
248 |
< |
call getElementProperty(atypes, i, "is_EAM", thisProperty) |
249 |
< |
PropertyMap(i)%is_EAM = thisProperty |
248 |
> |
if (i_is_Shape .and. j_is_Shape) iHash = ior(iHash, SHAPE_PAIR) |
249 |
> |
if (i_is_Shape .and. j_is_LJ) iHash = ior(iHash, SHAPE_LJ) |
250 |
> |
if (i_is_LJ .and. j_is_Shape) iHash = ior(iHash, SHAPE_LJ) |
251 |
|
|
252 |
< |
call getElementProperty(atypes, i, "is_Shape", thisProperty) |
253 |
< |
PropertyMap(i)%is_Shape = thisProperty |
252 |
> |
|
253 |
> |
InteractionHash(i,j) = iHash |
254 |
> |
InteractionHash(j,i) = iHash |
255 |
|
|
256 |
< |
call getElementProperty(atypes, i, "is_FLARB", thisProperty) |
257 |
< |
PropertyMap(i)%is_FLARB = thisProperty |
256 |
> |
end do |
257 |
> |
|
258 |
|
end do |
259 |
|
|
260 |
< |
havePropertyMap = .true. |
260 |
> |
haveInteractionMap = .true. |
261 |
> |
end subroutine createInteractionMap |
262 |
|
|
263 |
< |
end subroutine createPropertyMap |
263 |
> |
subroutine createGroupCutoffs(skinThickness,defaultrList,stat) |
264 |
> |
real(kind=dp), intent(in), optional :: defaultRList |
265 |
> |
real(kind-dp), intent(in), :: skinThickenss |
266 |
> |
! Query each potential and return the cutoff for that potential. We |
267 |
> |
! build the neighbor list based on the largest cutoff value for that |
268 |
> |
! atype. Each potential can decide whether to calculate the force for |
269 |
> |
! that atype based upon it's own cutoff. |
270 |
> |
|
271 |
> |
|
272 |
> |
real(kind=dp), intent(in), optional :: defaultRCut, defaultSkinThickness |
273 |
> |
|
274 |
> |
integer :: iMap |
275 |
> |
integer :: map_i,map_j |
276 |
> |
real(kind=dp) :: thisRCut = 0.0_dp |
277 |
> |
real(kind=dp) :: actualCutoff = 0.0_dp |
278 |
> |
integer, intent(out) :: stat |
279 |
> |
integer :: nAtypes |
280 |
> |
integer :: myStatus |
281 |
> |
|
282 |
> |
stat = 0 |
283 |
> |
if (.not. haveInteractionMap) then |
284 |
> |
|
285 |
> |
call createInteractionMap(myStatus) |
286 |
> |
|
287 |
> |
if (myStatus .ne. 0) then |
288 |
> |
write(default_error, *) 'createInteractionMap failed in doForces!' |
289 |
> |
stat = -1 |
290 |
> |
return |
291 |
> |
endif |
292 |
> |
endif |
293 |
> |
|
294 |
> |
nAtypes = getSize(atypes) |
295 |
> |
!! If we pass a default rcut, set all atypes to that cutoff distance |
296 |
> |
if(present(defaultRList)) then |
297 |
> |
InteractionMap(:,:)%rCut = defaultRCut |
298 |
> |
InteractionMap(:,:)%rCutSq = defaultRCut*defaultRCut |
299 |
> |
InteractionMap(:,:)%rListSq = (defaultRCut+defaultSkinThickness)**2 |
300 |
> |
haveRlist = .true. |
301 |
> |
return |
302 |
> |
end if |
303 |
> |
|
304 |
> |
do map_i = 1,nAtypes |
305 |
> |
do map_j = map_i,nAtypes |
306 |
> |
iMap = InteractionMap(map_i, map_j)%InteractionHash |
307 |
> |
|
308 |
> |
if ( iand(iMap, LJ_PAIR).ne.0 ) then |
309 |
> |
! thisRCut = getLJCutOff(map_i,map_j) |
310 |
> |
if (thisRcut > actualCutoff) actualCutoff = thisRcut |
311 |
> |
endif |
312 |
> |
|
313 |
> |
if ( iand(iMap, ELECTROSTATIC_PAIR).ne.0 ) then |
314 |
> |
! thisRCut = getElectrostaticCutOff(map_i,map_j) |
315 |
> |
if (thisRcut > actualCutoff) actualCutoff = thisRcut |
316 |
> |
endif |
317 |
> |
|
318 |
> |
if ( iand(iMap, STICKY_PAIR).ne.0 ) then |
319 |
> |
! thisRCut = getStickyCutOff(map_i,map_j) |
320 |
> |
if (thisRcut > actualCutoff) actualCutoff = thisRcut |
321 |
> |
endif |
322 |
> |
|
323 |
> |
if ( iand(iMap, STICKYPOWER_PAIR).ne.0 ) then |
324 |
> |
! thisRCut = getStickyPowerCutOff(map_i,map_j) |
325 |
> |
if (thisRcut > actualCutoff) actualCutoff = thisRcut |
326 |
> |
endif |
327 |
> |
|
328 |
> |
if ( iand(iMap, GAYBERNE_PAIR).ne.0 ) then |
329 |
> |
! thisRCut = getGayberneCutOff(map_i,map_j) |
330 |
> |
if (thisRcut > actualCutoff) actualCutoff = thisRcut |
331 |
> |
endif |
332 |
> |
|
333 |
> |
if ( iand(iMap, GAYBERNE_LJ).ne.0 ) then |
334 |
> |
! thisRCut = getGaybrneLJCutOff(map_i,map_j) |
335 |
> |
if (thisRcut > actualCutoff) actualCutoff = thisRcut |
336 |
> |
endif |
337 |
> |
|
338 |
> |
if ( iand(iMap, EAM_PAIR).ne.0 ) then |
339 |
> |
! thisRCut = getEAMCutOff(map_i,map_j) |
340 |
> |
if (thisRcut > actualCutoff) actualCutoff = thisRcut |
341 |
> |
endif |
342 |
> |
|
343 |
> |
if ( iand(iMap, SHAPE_PAIR).ne.0 ) then |
344 |
> |
! thisRCut = getShapeCutOff(map_i,map_j) |
345 |
> |
if (thisRcut > actualCutoff) actualCutoff = thisRcut |
346 |
> |
endif |
347 |
> |
|
348 |
> |
if ( iand(iMap, SHAPE_LJ).ne.0 ) then |
349 |
> |
! thisRCut = getShapeLJCutOff(map_i,map_j) |
350 |
> |
if (thisRcut > actualCutoff) actualCutoff = thisRcut |
351 |
> |
endif |
352 |
> |
InteractionMap(map_i, map_j)%rCut = actualCutoff |
353 |
> |
InteractionMap(map_i, map_j)%rCutSq = actualCutoff * actualCutoff |
354 |
> |
InteractionMap(map_i, map_j)%rListSq = (actualCutoff + skinThickness)**2 |
355 |
|
|
356 |
+ |
InteractionMap(map_j, map_i)%rCut = InteractionMap(map_i, map_j)%rCut |
357 |
+ |
InteractionMap(map_j, map_i)%rCutSq = InteractionMap(map_i, map_j)%rCutSq |
358 |
+ |
InteractionMap(map_j, map_i)%rListSq = InteractionMap(map_i, map_j)%rListSq |
359 |
+ |
end do |
360 |
+ |
end do |
361 |
+ |
! now the groups |
362 |
+ |
|
363 |
+ |
|
364 |
+ |
|
365 |
+ |
haveRlist = .true. |
366 |
+ |
end subroutine createGroupCutoffs |
367 |
+ |
|
368 |
|
subroutine setSimVariables() |
369 |
|
SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms() |
370 |
|
SIM_uses_LennardJones = SimUsesLennardJones() |
394 |
|
|
395 |
|
error = 0 |
396 |
|
|
397 |
< |
if (.not. havePropertyMap) then |
398 |
< |
|
399 |
< |
myStatus = 0 |
400 |
< |
|
401 |
< |
call createPropertyMap(myStatus) |
258 |
< |
|
397 |
> |
if (.not. haveInteractionMap) then |
398 |
> |
|
399 |
> |
myStatus = 0 |
400 |
> |
call createInteractionMap(myStatus) |
401 |
> |
|
402 |
|
if (myStatus .ne. 0) then |
403 |
< |
write(default_error, *) 'createPropertyMap failed in doForces!' |
403 |
> |
write(default_error, *) 'createInteractionMap failed in doForces!' |
404 |
|
error = -1 |
405 |
|
return |
406 |
|
endif |
658 |
|
integer :: localError |
659 |
|
integer :: propPack_i, propPack_j |
660 |
|
integer :: loopStart, loopEnd, loop |
661 |
< |
|
661 |
> |
integer :: iMap |
662 |
|
real(kind=dp) :: listSkin = 1.0 |
663 |
|
|
664 |
|
!! initialize local variables |
749 |
|
iend = nGroups - 1 |
750 |
|
#endif |
751 |
|
outer: do i = istart, iend |
752 |
+ |
|
753 |
+ |
#ifdef IS_MPI |
754 |
+ |
me_i = atid_row(i) |
755 |
+ |
#else |
756 |
+ |
me_i = atid(i) |
757 |
+ |
#endif |
758 |
|
|
759 |
|
if (update_nlist) point(i) = nlist + 1 |
760 |
|
|
783 |
|
endif |
784 |
|
|
785 |
|
#ifdef IS_MPI |
786 |
+ |
me_j = atid_col(j) |
787 |
|
call get_interatomic_vector(q_group_Row(:,i), & |
788 |
|
q_group_Col(:,j), d_grp, rgrpsq) |
789 |
|
#else |
790 |
+ |
me_j = atid(j) |
791 |
|
call get_interatomic_vector(q_group(:,i), & |
792 |
|
q_group(:,j), d_grp, rgrpsq) |
793 |
|
#endif |
794 |
|
|
795 |
< |
if (rgrpsq < rlistsq) then |
795 |
> |
if (rgrpsq < InteractionMap(me_i,me_j)%rListsq) then |
796 |
|
if (update_nlist) then |
797 |
|
nlist = nlist + 1 |
798 |
|
|
1010 |
|
#else |
1011 |
|
me_i = atid(i) |
1012 |
|
#endif |
1013 |
< |
|
1014 |
< |
if (PropertyMap(me_i)%is_Dipole) then |
1013 |
> |
iMap = InteractionHash(me_i,me_j) |
1014 |
> |
|
1015 |
> |
if ( iand(iMap, ELECTROSTATIC_PAIR).ne.0 ) then |
1016 |
|
|
1017 |
|
mu_i = getDipoleMoment(me_i) |
1018 |
|
|
1103 |
|
call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1104 |
|
pot, eFrame, f, t, do_pot) |
1105 |
|
|
1106 |
< |
if (FF_uses_dipoles .and. SIM_uses_dipoles) then |
1107 |
< |
if ( PropertyMap(me_i)%is_Dipole .and. & |
1108 |
< |
PropertyMap(me_j)%is_Dipole) then |
1109 |
< |
if (FF_uses_RF .and. SIM_uses_RF) then |
1110 |
< |
call accumulate_rf(i, j, r, eFrame, sw) |
959 |
< |
call rf_correct_forces(i, j, d, r, eFrame, sw, f, fpair) |
960 |
< |
endif |
961 |
< |
endif |
1106 |
> |
if (FF_uses_RF .and. SIM_uses_RF) then |
1107 |
> |
|
1108 |
> |
! CHECK ME (RF needs to know about all electrostatic types) |
1109 |
> |
call accumulate_rf(i, j, r, eFrame, sw) |
1110 |
> |
call rf_correct_forces(i, j, d, r, eFrame, sw, f, fpair) |
1111 |
|
endif |
1112 |
+ |
|
1113 |
|
endif |
1114 |
|
|
1115 |
|
if ( iand(iMap, STICKY_PAIR).ne.0 ) then |
1128 |
|
endif |
1129 |
|
|
1130 |
|
if ( iand(iMap, GAYBERNE_LJ).ne.0 ) then |
1131 |
< |
call do_gblj_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1132 |
< |
pot, A, f, t, do_pot) |
1131 |
> |
! call do_gblj_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1132 |
> |
! pot, A, f, t, do_pot) |
1133 |
|
endif |
1134 |
|
|
1135 |
|
if ( iand(iMap, EAM_PAIR).ne.0 ) then |