45 |
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!! @author Charles F. Vardeman II |
47 |
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!! @author Matthew Meineke |
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 $ |
48 |
> |
!! @version $Id: doForces.F90,v 1.32 2005-08-26 21:30:30 chrisfen Exp $, $Date: 2005-08-26 21:30:30 $, $Name: not supported by cvs2svn $, $Revision: 1.32 $ |
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module doForces |
73 |
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|
74 |
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#define __FORTRAN90 |
75 |
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#include "UseTheForce/fSwitchingFunction.h" |
76 |
+ |
#include "UseTheForce/fCutoffPolicy.h" |
77 |
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#include "UseTheForce/DarkSide/fInteractionMap.h" |
78 |
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|
79 |
+ |
|
80 |
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INTEGER, PARAMETER:: PREPAIR_LOOP = 1 |
81 |
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INTEGER, PARAMETER:: PAIR_LOOP = 2 |
82 |
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|
81 |
– |
logical, save :: haveRlist = .false. |
83 |
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logical, save :: haveNeighborList = .false. |
84 |
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logical, save :: haveSIMvariables = .false. |
85 |
|
logical, save :: haveSaneForceField = .false. |
86 |
< |
logical, save :: haveInteractionMap = .false. |
86 |
> |
logical, save :: haveInteractionHash = .false. |
87 |
> |
logical, save :: haveGtypeCutoffMap = .false. |
88 |
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|
89 |
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logical, save :: FF_uses_DirectionalAtoms |
88 |
– |
logical, save :: FF_uses_LennardJones |
89 |
– |
logical, save :: FF_uses_Electrostatics |
90 |
– |
logical, save :: FF_uses_Charges |
90 |
|
logical, save :: FF_uses_Dipoles |
92 |
– |
logical, save :: FF_uses_Quadrupoles |
93 |
– |
logical, save :: FF_uses_Sticky |
94 |
– |
logical, save :: FF_uses_StickyPower |
91 |
|
logical, save :: FF_uses_GayBerne |
92 |
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logical, save :: FF_uses_EAM |
97 |
– |
logical, save :: FF_uses_Shapes |
98 |
– |
logical, save :: FF_uses_FLARB |
93 |
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logical, save :: FF_uses_RF |
94 |
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|
95 |
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logical, save :: SIM_uses_DirectionalAtoms |
102 |
– |
logical, save :: SIM_uses_LennardJones |
103 |
– |
logical, save :: SIM_uses_Electrostatics |
104 |
– |
logical, save :: SIM_uses_Charges |
105 |
– |
logical, save :: SIM_uses_Dipoles |
106 |
– |
logical, save :: SIM_uses_Quadrupoles |
107 |
– |
logical, save :: SIM_uses_Sticky |
108 |
– |
logical, save :: SIM_uses_StickyPower |
109 |
– |
logical, save :: SIM_uses_GayBerne |
96 |
|
logical, save :: SIM_uses_EAM |
111 |
– |
logical, save :: SIM_uses_Shapes |
112 |
– |
logical, save :: SIM_uses_FLARB |
97 |
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logical, save :: SIM_uses_RF |
98 |
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logical, save :: SIM_requires_postpair_calc |
99 |
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logical, save :: SIM_requires_prepair_calc |
100 |
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logical, save :: SIM_uses_PBC |
117 |
– |
logical, save :: SIM_uses_molecular_cutoffs |
101 |
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|
119 |
– |
|
102 |
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public :: init_FF |
103 |
+ |
public :: setDefaultCutoffs |
104 |
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public :: do_force_loop |
105 |
< |
! public :: setRlistDF |
106 |
< |
!public :: addInteraction |
107 |
< |
!public :: setInteractionHash |
108 |
< |
!public :: getInteractionHash |
109 |
< |
public :: createInteractionMap |
110 |
< |
public :: createGroupCutoffs |
105 |
> |
public :: createInteractionHash |
106 |
> |
public :: createGtypeCutoffMap |
107 |
> |
public :: getStickyCut |
108 |
> |
public :: getStickyPowerCut |
109 |
> |
public :: getGayBerneCut |
110 |
> |
public :: getEAMCut |
111 |
> |
public :: getShapeCut |
112 |
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|
113 |
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#ifdef PROFILE |
114 |
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public :: getforcetime |
117 |
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integer :: nLoops |
118 |
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#endif |
119 |
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|
120 |
< |
!! Variables for cutoff mapping and interaction mapping |
121 |
< |
! Bit hash to determine pair-pair interactions. |
122 |
< |
integer, dimension(:,:),allocatable :: InteractionHash |
123 |
< |
!! 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 |
120 |
> |
!! Variables for cutoff mapping and interaction mapping |
121 |
> |
! Bit hash to determine pair-pair interactions. |
122 |
> |
integer, dimension(:,:), allocatable :: InteractionHash |
123 |
> |
real(kind=dp), dimension(:), allocatable :: atypeMaxCutoff |
124 |
|
real(kind=dp), dimension(:), allocatable :: groupMaxCutoff |
125 |
< |
! Group to Gtype transformation Map |
145 |
< |
integer,dimension(:), allocatable :: groupToGtype |
146 |
< |
! Group Type Max Cutoff |
125 |
> |
integer, dimension(:), allocatable :: groupToGtype |
126 |
|
real(kind=dp), dimension(:), allocatable :: gtypeMaxCutoff |
127 |
< |
! GroupType definition |
128 |
< |
type ::gtype |
129 |
< |
real(kind=dp) :: rcut ! Group Cutoff |
130 |
< |
real(kind=dp) :: rcutsq ! Group Cutoff Squared |
131 |
< |
real(kind=dp) :: rlistsq ! List cutoff Squared |
132 |
< |
end type gtype |
127 |
> |
type ::gtypeCutoffs |
128 |
> |
real(kind=dp) :: rcut |
129 |
> |
real(kind=dp) :: rcutsq |
130 |
> |
real(kind=dp) :: rlistsq |
131 |
> |
end type gtypeCutoffs |
132 |
> |
type(gtypeCutoffs), dimension(:,:), allocatable :: gtypeCutoffMap |
133 |
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|
134 |
< |
type(gtype), dimension(:,:), allocatable :: gtypeCutoffMap |
134 |
> |
integer, save :: cutoffPolicy = TRADITIONAL_CUTOFF_POLICY |
135 |
> |
real(kind=dp),save :: defaultRcut, defaultRsw, defaultRlist |
136 |
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|
137 |
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contains |
138 |
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|
139 |
< |
|
160 |
< |
subroutine createInteractionMap(status) |
139 |
> |
subroutine createInteractionHash(status) |
140 |
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integer :: nAtypes |
141 |
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integer, intent(out) :: status |
142 |
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integer :: i |
143 |
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integer :: j |
144 |
< |
integer :: ihash |
166 |
< |
real(kind=dp) :: myRcut |
144 |
> |
integer :: iHash |
145 |
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!! Test Types |
146 |
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logical :: i_is_LJ |
147 |
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logical :: i_is_Elect |
157 |
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logical :: j_is_GB |
158 |
|
logical :: j_is_EAM |
159 |
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logical :: j_is_Shape |
160 |
< |
|
160 |
> |
real(kind=dp) :: myRcut |
161 |
> |
|
162 |
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status = 0 |
163 |
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|
164 |
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if (.not. associated(atypes)) then |
165 |
< |
call handleError("atype", "atypes was not present before call of createDefaultInteractionHash!") |
165 |
> |
call handleError("atype", "atypes was not present before call of createInteractionHash!") |
166 |
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status = -1 |
167 |
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return |
168 |
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endif |
177 |
|
if (.not. allocated(InteractionHash)) then |
178 |
|
allocate(InteractionHash(nAtypes,nAtypes)) |
179 |
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endif |
180 |
+ |
|
181 |
+ |
if (.not. allocated(atypeMaxCutoff)) then |
182 |
+ |
allocate(atypeMaxCutoff(nAtypes)) |
183 |
+ |
endif |
184 |
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|
185 |
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do i = 1, nAtypes |
186 |
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call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ) |
240 |
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|
241 |
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end do |
242 |
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|
243 |
< |
haveInteractionMap = .true. |
244 |
< |
end subroutine createInteractionMap |
243 |
> |
haveInteractionHash = .true. |
244 |
> |
end subroutine createInteractionHash |
245 |
|
|
246 |
< |
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 |
< |
|
246 |
> |
subroutine createGtypeCutoffMap(stat) |
247 |
|
|
248 |
< |
real(kind=dp), intent(in), optional :: defaultRCut, defaultSkinThickness |
249 |
< |
|
250 |
< |
integer :: iMap |
251 |
< |
integer :: map_i,map_j |
252 |
< |
real(kind=dp) :: thisRCut = 0.0_dp |
253 |
< |
real(kind=dp) :: actualCutoff = 0.0_dp |
254 |
< |
integer, intent(out) :: stat |
255 |
< |
integer :: nAtypes |
280 |
< |
integer :: myStatus |
281 |
< |
|
282 |
< |
stat = 0 |
283 |
< |
if (.not. haveInteractionMap) then |
248 |
> |
integer, intent(out), optional :: stat |
249 |
> |
logical :: i_is_LJ |
250 |
> |
logical :: i_is_Elect |
251 |
> |
logical :: i_is_Sticky |
252 |
> |
logical :: i_is_StickyP |
253 |
> |
logical :: i_is_GB |
254 |
> |
logical :: i_is_EAM |
255 |
> |
logical :: i_is_Shape |
256 |
|
|
257 |
< |
call createInteractionMap(myStatus) |
257 |
> |
integer :: myStatus, nAtypes, i, j, istart, iend, jstart, jend |
258 |
> |
integer :: n_in_i |
259 |
> |
real(kind=dp):: thisSigma, bigSigma, thisRcut |
260 |
> |
real(kind=dp) :: biggestAtypeCutoff |
261 |
|
|
262 |
+ |
stat = 0 |
263 |
+ |
if (.not. haveInteractionHash) then |
264 |
+ |
call createInteractionHash(myStatus) |
265 |
|
if (myStatus .ne. 0) then |
266 |
< |
write(default_error, *) 'createInteractionMap failed in doForces!' |
266 |
> |
write(default_error, *) 'createInteractionHash failed in doForces!' |
267 |
|
stat = -1 |
268 |
|
return |
269 |
|
endif |
270 |
|
endif |
271 |
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|
272 |
|
nAtypes = getSize(atypes) |
273 |
< |
!! If we pass a default rcut, set all atypes to that cutoff distance |
274 |
< |
if(present(defaultRList)) then |
275 |
< |
InteractionMap(:,:)%rCut = defaultRCut |
276 |
< |
InteractionMap(:,:)%rCutSq = defaultRCut*defaultRCut |
277 |
< |
InteractionMap(:,:)%rListSq = (defaultRCut+defaultSkinThickness)**2 |
278 |
< |
haveRlist = .true. |
279 |
< |
return |
280 |
< |
end if |
281 |
< |
|
282 |
< |
do map_i = 1,nAtypes |
305 |
< |
do map_j = map_i,nAtypes |
306 |
< |
iMap = InteractionMap(map_i, map_j)%InteractionHash |
273 |
> |
|
274 |
> |
do i = 1, nAtypes |
275 |
> |
if (SimHasAtype(i)) then |
276 |
> |
call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ) |
277 |
> |
call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect) |
278 |
> |
call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky) |
279 |
> |
call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP) |
280 |
> |
call getElementProperty(atypes, i, "is_GayBerne", i_is_GB) |
281 |
> |
call getElementProperty(atypes, i, "is_EAM", i_is_EAM) |
282 |
> |
call getElementProperty(atypes, i, "is_Shape", i_is_Shape) |
283 |
|
|
284 |
< |
if ( iand(iMap, LJ_PAIR).ne.0 ) then |
285 |
< |
! thisRCut = getLJCutOff(map_i,map_j) |
286 |
< |
if (thisRcut > actualCutoff) actualCutoff = thisRcut |
284 |
> |
if (i_is_LJ) then |
285 |
> |
thisRcut = getSigma(i) * 2.5_dp |
286 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
287 |
|
endif |
288 |
< |
|
289 |
< |
if ( iand(iMap, ELECTROSTATIC_PAIR).ne.0 ) then |
290 |
< |
! thisRCut = getElectrostaticCutOff(map_i,map_j) |
315 |
< |
if (thisRcut > actualCutoff) actualCutoff = thisRcut |
288 |
> |
if (i_is_Elect) then |
289 |
> |
thisRcut = defaultRcut |
290 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
291 |
|
endif |
292 |
< |
|
293 |
< |
if ( iand(iMap, STICKY_PAIR).ne.0 ) then |
294 |
< |
! thisRCut = getStickyCutOff(map_i,map_j) |
295 |
< |
if (thisRcut > actualCutoff) actualCutoff = thisRcut |
296 |
< |
endif |
297 |
< |
|
298 |
< |
if ( iand(iMap, STICKYPOWER_PAIR).ne.0 ) then |
299 |
< |
! thisRCut = getStickyPowerCutOff(map_i,map_j) |
300 |
< |
if (thisRcut > actualCutoff) actualCutoff = thisRcut |
301 |
< |
endif |
302 |
< |
|
303 |
< |
if ( iand(iMap, GAYBERNE_PAIR).ne.0 ) then |
304 |
< |
! thisRCut = getGayberneCutOff(map_i,map_j) |
305 |
< |
if (thisRcut > actualCutoff) actualCutoff = thisRcut |
306 |
< |
endif |
307 |
< |
|
308 |
< |
if ( iand(iMap, GAYBERNE_LJ).ne.0 ) then |
309 |
< |
! thisRCut = getGaybrneLJCutOff(map_i,map_j) |
310 |
< |
if (thisRcut > actualCutoff) actualCutoff = thisRcut |
311 |
< |
endif |
312 |
< |
|
313 |
< |
if ( iand(iMap, EAM_PAIR).ne.0 ) then |
314 |
< |
! thisRCut = getEAMCutOff(map_i,map_j) |
315 |
< |
if (thisRcut > actualCutoff) actualCutoff = thisRcut |
316 |
< |
endif |
317 |
< |
|
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 |
292 |
> |
if (i_is_Sticky) then |
293 |
> |
thisRcut = getStickyCut(i) |
294 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
295 |
> |
endif |
296 |
> |
if (i_is_StickyP) then |
297 |
> |
thisRcut = getStickyPowerCut(i) |
298 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
299 |
> |
endif |
300 |
> |
if (i_is_GB) then |
301 |
> |
thisRcut = getGayBerneCut(i) |
302 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
303 |
> |
endif |
304 |
> |
if (i_is_EAM) then |
305 |
> |
thisRcut = getEAMCut(i) |
306 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
307 |
> |
endif |
308 |
> |
if (i_is_Shape) then |
309 |
> |
thisRcut = getShapeCut(i) |
310 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
311 |
> |
endif |
312 |
> |
|
313 |
> |
if (atypeMaxCutoff(i).gt.biggestAtypeCutoff) then |
314 |
> |
biggestAtypeCutoff = atypeMaxCutoff(i) |
315 |
> |
endif |
316 |
> |
endif |
317 |
> |
enddo |
318 |
|
|
319 |
+ |
istart = 1 |
320 |
+ |
#ifdef IS_MPI |
321 |
+ |
iend = nGroupsInRow |
322 |
+ |
#else |
323 |
+ |
iend = nGroups |
324 |
+ |
#endif |
325 |
+ |
outer: do i = istart, iend |
326 |
+ |
|
327 |
+ |
n_in_i = groupStartRow(i+1) - groupStartRow(i) |
328 |
+ |
|
329 |
+ |
#ifdef IS_MPI |
330 |
+ |
jstart = 1 |
331 |
+ |
jend = nGroupsInCol |
332 |
+ |
#else |
333 |
+ |
jstart = i+1 |
334 |
+ |
jend = nGroups |
335 |
+ |
#endif |
336 |
+ |
|
337 |
+ |
|
338 |
+ |
|
339 |
+ |
|
340 |
+ |
|
341 |
+ |
|
342 |
+ |
enddo outer |
343 |
+ |
|
344 |
+ |
haveGtypeCutoffMap = .true. |
345 |
+ |
end subroutine createGtypeCutoffMap |
346 |
|
|
347 |
+ |
subroutine setDefaultCutoffs(defRcut, defRsw, defRlist, cutPolicy) |
348 |
+ |
real(kind=dp),intent(in) :: defRcut, defRsw, defRlist |
349 |
+ |
integer, intent(in) :: cutPolicy |
350 |
|
|
351 |
< |
haveRlist = .true. |
352 |
< |
end subroutine createGroupCutoffs |
351 |
> |
defaultRcut = defRcut |
352 |
> |
defaultRsw = defRsw |
353 |
> |
defaultRlist = defRlist |
354 |
> |
cutoffPolicy = cutPolicy |
355 |
> |
end subroutine setDefaultCutoffs |
356 |
|
|
357 |
+ |
subroutine setCutoffPolicy(cutPolicy) |
358 |
+ |
|
359 |
+ |
integer, intent(in) :: cutPolicy |
360 |
+ |
cutoffPolicy = cutPolicy |
361 |
+ |
call createGtypeCutoffMap() |
362 |
+ |
|
363 |
+ |
end subroutine setCutoffPolicy |
364 |
+ |
|
365 |
+ |
|
366 |
|
subroutine setSimVariables() |
367 |
|
SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms() |
370 |
– |
SIM_uses_LennardJones = SimUsesLennardJones() |
371 |
– |
SIM_uses_Electrostatics = SimUsesElectrostatics() |
372 |
– |
SIM_uses_Charges = SimUsesCharges() |
373 |
– |
SIM_uses_Dipoles = SimUsesDipoles() |
374 |
– |
SIM_uses_Sticky = SimUsesSticky() |
375 |
– |
SIM_uses_StickyPower = SimUsesStickyPower() |
376 |
– |
SIM_uses_GayBerne = SimUsesGayBerne() |
368 |
|
SIM_uses_EAM = SimUsesEAM() |
378 |
– |
SIM_uses_Shapes = SimUsesShapes() |
379 |
– |
SIM_uses_FLARB = SimUsesFLARB() |
369 |
|
SIM_uses_RF = SimUsesRF() |
370 |
|
SIM_requires_postpair_calc = SimRequiresPostpairCalc() |
371 |
|
SIM_requires_prepair_calc = SimRequiresPrepairCalc() |
383 |
|
|
384 |
|
error = 0 |
385 |
|
|
386 |
< |
if (.not. haveInteractionMap) then |
398 |
< |
|
386 |
> |
if (.not. haveInteractionHash) then |
387 |
|
myStatus = 0 |
388 |
< |
call createInteractionMap(myStatus) |
401 |
< |
|
388 |
> |
call createInteractionHash(myStatus) |
389 |
|
if (myStatus .ne. 0) then |
390 |
< |
write(default_error, *) 'createInteractionMap failed in doForces!' |
390 |
> |
write(default_error, *) 'createInteractionHash failed in doForces!' |
391 |
|
error = -1 |
392 |
|
return |
393 |
|
endif |
394 |
|
endif |
395 |
|
|
396 |
+ |
if (.not. haveGtypeCutoffMap) then |
397 |
+ |
myStatus = 0 |
398 |
+ |
call createGtypeCutoffMap(myStatus) |
399 |
+ |
if (myStatus .ne. 0) then |
400 |
+ |
write(default_error, *) 'createGtypeCutoffMap failed in doForces!' |
401 |
+ |
error = -1 |
402 |
+ |
return |
403 |
+ |
endif |
404 |
+ |
endif |
405 |
+ |
|
406 |
|
if (.not. haveSIMvariables) then |
407 |
|
call setSimVariables() |
408 |
|
endif |
458 |
|
!! interactions are used by the force field. |
459 |
|
|
460 |
|
FF_uses_DirectionalAtoms = .false. |
464 |
– |
FF_uses_LennardJones = .false. |
465 |
– |
FF_uses_Electrostatics = .false. |
466 |
– |
FF_uses_Charges = .false. |
461 |
|
FF_uses_Dipoles = .false. |
468 |
– |
FF_uses_Sticky = .false. |
469 |
– |
FF_uses_StickyPower = .false. |
462 |
|
FF_uses_GayBerne = .false. |
463 |
|
FF_uses_EAM = .false. |
472 |
– |
FF_uses_Shapes = .false. |
473 |
– |
FF_uses_FLARB = .false. |
464 |
|
|
465 |
|
call getMatchingElementList(atypes, "is_Directional", .true., & |
466 |
|
nMatches, MatchList) |
467 |
|
if (nMatches .gt. 0) FF_uses_DirectionalAtoms = .true. |
468 |
|
|
479 |
– |
call getMatchingElementList(atypes, "is_LennardJones", .true., & |
480 |
– |
nMatches, MatchList) |
481 |
– |
if (nMatches .gt. 0) FF_uses_LennardJones = .true. |
482 |
– |
|
483 |
– |
call getMatchingElementList(atypes, "is_Electrostatic", .true., & |
484 |
– |
nMatches, MatchList) |
485 |
– |
if (nMatches .gt. 0) then |
486 |
– |
FF_uses_Electrostatics = .true. |
487 |
– |
endif |
488 |
– |
|
489 |
– |
call getMatchingElementList(atypes, "is_Charge", .true., & |
490 |
– |
nMatches, MatchList) |
491 |
– |
if (nMatches .gt. 0) then |
492 |
– |
FF_uses_Charges = .true. |
493 |
– |
FF_uses_Electrostatics = .true. |
494 |
– |
endif |
495 |
– |
|
469 |
|
call getMatchingElementList(atypes, "is_Dipole", .true., & |
470 |
|
nMatches, MatchList) |
471 |
< |
if (nMatches .gt. 0) then |
499 |
< |
FF_uses_Dipoles = .true. |
500 |
< |
FF_uses_Electrostatics = .true. |
501 |
< |
FF_uses_DirectionalAtoms = .true. |
502 |
< |
endif |
503 |
< |
|
504 |
< |
call getMatchingElementList(atypes, "is_Quadrupole", .true., & |
505 |
< |
nMatches, MatchList) |
506 |
< |
if (nMatches .gt. 0) then |
507 |
< |
FF_uses_Quadrupoles = .true. |
508 |
< |
FF_uses_Electrostatics = .true. |
509 |
< |
FF_uses_DirectionalAtoms = .true. |
510 |
< |
endif |
511 |
< |
|
512 |
< |
call getMatchingElementList(atypes, "is_Sticky", .true., nMatches, & |
513 |
< |
MatchList) |
514 |
< |
if (nMatches .gt. 0) then |
515 |
< |
FF_uses_Sticky = .true. |
516 |
< |
FF_uses_DirectionalAtoms = .true. |
517 |
< |
endif |
518 |
< |
|
519 |
< |
call getMatchingElementList(atypes, "is_StickyPower", .true., nMatches, & |
520 |
< |
MatchList) |
521 |
< |
if (nMatches .gt. 0) then |
522 |
< |
FF_uses_StickyPower = .true. |
523 |
< |
FF_uses_DirectionalAtoms = .true. |
524 |
< |
endif |
471 |
> |
if (nMatches .gt. 0) FF_uses_Dipoles = .true. |
472 |
|
|
473 |
|
call getMatchingElementList(atypes, "is_GayBerne", .true., & |
474 |
|
nMatches, MatchList) |
475 |
< |
if (nMatches .gt. 0) then |
529 |
< |
FF_uses_GayBerne = .true. |
530 |
< |
FF_uses_DirectionalAtoms = .true. |
531 |
< |
endif |
475 |
> |
if (nMatches .gt. 0) FF_uses_GayBerne = .true. |
476 |
|
|
477 |
|
call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList) |
478 |
|
if (nMatches .gt. 0) FF_uses_EAM = .true. |
479 |
|
|
536 |
– |
call getMatchingElementList(atypes, "is_Shape", .true., & |
537 |
– |
nMatches, MatchList) |
538 |
– |
if (nMatches .gt. 0) then |
539 |
– |
FF_uses_Shapes = .true. |
540 |
– |
FF_uses_DirectionalAtoms = .true. |
541 |
– |
endif |
480 |
|
|
543 |
– |
call getMatchingElementList(atypes, "is_FLARB", .true., & |
544 |
– |
nMatches, MatchList) |
545 |
– |
if (nMatches .gt. 0) FF_uses_FLARB = .true. |
546 |
– |
|
547 |
– |
!! Assume sanity (for the sake of argument) |
481 |
|
haveSaneForceField = .true. |
482 |
|
|
483 |
|
!! check to make sure the FF_uses_RF setting makes sense |
484 |
|
|
485 |
< |
if (FF_uses_dipoles) then |
485 |
> |
if (FF_uses_Dipoles) then |
486 |
|
if (FF_uses_RF) then |
487 |
|
dielect = getDielect() |
488 |
|
call initialize_rf(dielect) |
496 |
|
endif |
497 |
|
endif |
498 |
|
|
566 |
– |
!sticky module does not contain check_sticky_FF anymore |
567 |
– |
!if (FF_uses_sticky) then |
568 |
– |
! call check_sticky_FF(my_status) |
569 |
– |
! if (my_status /= 0) then |
570 |
– |
! thisStat = -1 |
571 |
– |
! haveSaneForceField = .false. |
572 |
– |
! return |
573 |
– |
! end if |
574 |
– |
!endif |
575 |
– |
|
499 |
|
if (FF_uses_EAM) then |
500 |
|
call init_EAM_FF(my_status) |
501 |
|
if (my_status /= 0) then |
513 |
|
haveSaneForceField = .false. |
514 |
|
return |
515 |
|
endif |
593 |
– |
endif |
594 |
– |
|
595 |
– |
if (FF_uses_GayBerne .and. FF_uses_LennardJones) then |
516 |
|
endif |
517 |
|
|
518 |
|
if (.not. haveNeighborList) then |
578 |
|
integer :: localError |
579 |
|
integer :: propPack_i, propPack_j |
580 |
|
integer :: loopStart, loopEnd, loop |
581 |
< |
integer :: iMap |
581 |
> |
integer :: iHash |
582 |
|
real(kind=dp) :: listSkin = 1.0 |
583 |
|
|
584 |
|
!! initialize local variables |
670 |
|
#endif |
671 |
|
outer: do i = istart, iend |
672 |
|
|
753 |
– |
#ifdef IS_MPI |
754 |
– |
me_i = atid_row(i) |
755 |
– |
#else |
756 |
– |
me_i = atid(i) |
757 |
– |
#endif |
758 |
– |
|
673 |
|
if (update_nlist) point(i) = nlist + 1 |
674 |
|
|
675 |
|
n_in_i = groupStartRow(i+1) - groupStartRow(i) |
706 |
|
q_group(:,j), d_grp, rgrpsq) |
707 |
|
#endif |
708 |
|
|
709 |
< |
if (rgrpsq < InteractionMap(me_i,me_j)%rListsq) then |
709 |
> |
if (rgrpsq < InteractionHash(me_i,me_j)%rListsq) then |
710 |
|
if (update_nlist) then |
711 |
|
nlist = nlist + 1 |
712 |
|
|
924 |
|
#else |
925 |
|
me_i = atid(i) |
926 |
|
#endif |
927 |
< |
iMap = InteractionHash(me_i,me_j) |
927 |
> |
iHash = InteractionHash(me_i,me_j) |
928 |
|
|
929 |
< |
if ( iand(iMap, ELECTROSTATIC_PAIR).ne.0 ) then |
929 |
> |
if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then |
930 |
|
|
931 |
|
mu_i = getDipoleMoment(me_i) |
932 |
|
|
993 |
|
real ( kind = dp ) :: ebalance |
994 |
|
integer :: me_i, me_j |
995 |
|
|
996 |
< |
integer :: iMap |
996 |
> |
integer :: iHash |
997 |
|
|
998 |
|
r = sqrt(rijsq) |
999 |
|
vpair = 0.0d0 |
1007 |
|
me_j = atid(j) |
1008 |
|
#endif |
1009 |
|
|
1010 |
< |
iMap = InteractionMap(me_i, me_j)%InteractionHash |
1010 |
> |
iHash = InteractionHash(me_i, me_j) |
1011 |
|
|
1012 |
< |
if ( iand(iMap, LJ_PAIR).ne.0 ) then |
1012 |
> |
if ( iand(iHash, LJ_PAIR).ne.0 ) then |
1013 |
|
call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot) |
1014 |
|
endif |
1015 |
|
|
1016 |
< |
if ( iand(iMap, ELECTROSTATIC_PAIR).ne.0 ) then |
1016 |
> |
if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then |
1017 |
|
call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1018 |
|
pot, eFrame, f, t, do_pot) |
1019 |
|
|
1026 |
|
|
1027 |
|
endif |
1028 |
|
|
1029 |
< |
if ( iand(iMap, STICKY_PAIR).ne.0 ) then |
1029 |
> |
if ( iand(iHash, STICKY_PAIR).ne.0 ) then |
1030 |
|
call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1031 |
|
pot, A, f, t, do_pot) |
1032 |
|
endif |
1033 |
|
|
1034 |
< |
if ( iand(iMap, STICKYPOWER_PAIR).ne.0 ) then |
1034 |
> |
if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then |
1035 |
|
call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1036 |
|
pot, A, f, t, do_pot) |
1037 |
|
endif |
1038 |
|
|
1039 |
< |
if ( iand(iMap, GAYBERNE_PAIR).ne.0 ) then |
1039 |
> |
if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then |
1040 |
|
call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1041 |
|
pot, A, f, t, do_pot) |
1042 |
|
endif |
1043 |
|
|
1044 |
< |
if ( iand(iMap, GAYBERNE_LJ).ne.0 ) then |
1044 |
> |
if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then |
1045 |
|
! call do_gblj_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1046 |
|
! pot, A, f, t, do_pot) |
1047 |
|
endif |
1048 |
|
|
1049 |
< |
if ( iand(iMap, EAM_PAIR).ne.0 ) then |
1049 |
> |
if ( iand(iHash, EAM_PAIR).ne.0 ) then |
1050 |
|
call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, & |
1051 |
|
do_pot) |
1052 |
|
endif |
1053 |
|
|
1054 |
< |
if ( iand(iMap, SHAPE_PAIR).ne.0 ) then |
1054 |
> |
if ( iand(iHash, SHAPE_PAIR).ne.0 ) then |
1055 |
|
call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1056 |
|
pot, A, f, t, do_pot) |
1057 |
|
endif |
1058 |
|
|
1059 |
< |
if ( iand(iMap, SHAPE_LJ).ne.0 ) then |
1059 |
> |
if ( iand(iHash, SHAPE_LJ).ne.0 ) then |
1060 |
|
call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1061 |
|
pot, A, f, t, do_pot) |
1062 |
|
endif |
1078 |
|
real ( kind = dp ) :: r, rc |
1079 |
|
real ( kind = dp ), intent(inout) :: d(3), dc(3) |
1080 |
|
|
1081 |
< |
integer :: me_i, me_j, iMap |
1081 |
> |
integer :: me_i, me_j, iHash |
1082 |
|
|
1083 |
|
#ifdef IS_MPI |
1084 |
|
me_i = atid_row(i) |
1088 |
|
me_j = atid(j) |
1089 |
|
#endif |
1090 |
|
|
1091 |
< |
iMap = InteractionMap(me_i, me_j)%InteractionHash |
1091 |
> |
iHash = InteractionHash(me_i, me_j) |
1092 |
|
|
1093 |
< |
if ( iand(iMap, EAM_PAIR).ne.0 ) then |
1093 |
> |
if ( iand(iHash, EAM_PAIR).ne.0 ) then |
1094 |
|
call calc_EAM_prepair_rho(i, j, d, r, rijsq ) |
1095 |
|
endif |
1096 |
|
|
1287 |
|
|
1288 |
|
function FF_UsesDirectionalAtoms() result(doesit) |
1289 |
|
logical :: doesit |
1290 |
< |
doesit = FF_uses_DirectionalAtoms .or. FF_uses_Dipoles .or. & |
1377 |
< |
FF_uses_Quadrupoles .or. FF_uses_Sticky .or. & |
1378 |
< |
FF_uses_StickyPower .or. FF_uses_GayBerne .or. FF_uses_Shapes |
1290 |
> |
doesit = FF_uses_DirectionalAtoms |
1291 |
|
end function FF_UsesDirectionalAtoms |
1292 |
|
|
1293 |
|
function FF_RequiresPrepairCalc() result(doesit) |