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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 $ |
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!! @version $Id: doForces.F90,v 1.51 2005-10-10 21:20:46 chuckv Exp $, $Date: 2005-10-10 21:20:46 $, $Name: not supported by cvs2svn $, $Revision: 1.51 $ |
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module doForces |
58 |
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use lj |
59 |
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use sticky |
60 |
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use electrostatic_module |
61 |
< |
use reaction_field |
61 |
> |
use reaction_field_module |
62 |
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use gb_pair |
63 |
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use shapes |
64 |
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use vector_class |
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 |
+ |
#include "UseTheForce/DarkSide/fElectrostaticSummationMethod.h" |
79 |
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|
80 |
+ |
|
81 |
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INTEGER, PARAMETER:: PREPAIR_LOOP = 1 |
82 |
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INTEGER, PARAMETER:: PAIR_LOOP = 2 |
83 |
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|
81 |
– |
logical, save :: haveRlist = .false. |
84 |
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logical, save :: haveNeighborList = .false. |
85 |
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logical, save :: haveSIMvariables = .false. |
86 |
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logical, save :: haveSaneForceField = .false. |
87 |
< |
logical, save :: haveInteractionMap = .false. |
87 |
> |
logical, save :: haveInteractionHash = .false. |
88 |
> |
logical, save :: haveGtypeCutoffMap = .false. |
89 |
> |
logical, save :: haveDefaultCutoffs = .false. |
90 |
> |
logical, save :: haveRlist = .false. |
91 |
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|
92 |
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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 |
93 |
|
logical, save :: FF_uses_Dipoles |
92 |
– |
logical, save :: FF_uses_Quadrupoles |
93 |
– |
logical, save :: FF_uses_Sticky |
94 |
– |
logical, save :: FF_uses_StickyPower |
94 |
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logical, save :: FF_uses_GayBerne |
95 |
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logical, save :: FF_uses_EAM |
97 |
– |
logical, save :: FF_uses_Shapes |
98 |
– |
logical, save :: FF_uses_FLARB |
99 |
– |
logical, save :: FF_uses_RF |
96 |
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|
97 |
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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 |
98 |
|
logical, save :: SIM_uses_EAM |
111 |
– |
logical, save :: SIM_uses_Shapes |
112 |
– |
logical, save :: SIM_uses_FLARB |
113 |
– |
logical, save :: SIM_uses_RF |
99 |
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logical, save :: SIM_requires_postpair_calc |
100 |
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logical, save :: SIM_requires_prepair_calc |
101 |
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logical, save :: SIM_uses_PBC |
117 |
– |
logical, save :: SIM_uses_molecular_cutoffs |
102 |
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|
103 |
+ |
integer, save :: electrostaticSummationMethod |
104 |
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|
105 |
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public :: init_FF |
106 |
+ |
public :: setDefaultCutoffs |
107 |
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public :: do_force_loop |
108 |
< |
! public :: setRlistDF |
109 |
< |
!public :: addInteraction |
110 |
< |
!public :: setInteractionHash |
111 |
< |
!public :: getInteractionHash |
112 |
< |
public :: createInteractionMap |
113 |
< |
public :: createGroupCutoffs |
108 |
> |
public :: createInteractionHash |
109 |
> |
public :: createGtypeCutoffMap |
110 |
> |
public :: getStickyCut |
111 |
> |
public :: getStickyPowerCut |
112 |
> |
public :: getGayBerneCut |
113 |
> |
public :: getEAMCut |
114 |
> |
public :: getShapeCut |
115 |
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|
116 |
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#ifdef PROFILE |
117 |
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public :: getforcetime |
120 |
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integer :: nLoops |
121 |
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#endif |
122 |
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|
123 |
< |
!! Variables for cutoff mapping and interaction mapping |
124 |
< |
! Bit hash to determine pair-pair interactions. |
125 |
< |
integer, dimension(:,:),allocatable :: InteractionHash |
126 |
< |
!! Cuttoffs in OOPSE are handled on a Group-Group pair basis. |
127 |
< |
! Largest cutoff for atypes for all potentials |
128 |
< |
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 |
123 |
> |
!! Variables for cutoff mapping and interaction mapping |
124 |
> |
! Bit hash to determine pair-pair interactions. |
125 |
> |
integer, dimension(:,:), allocatable :: InteractionHash |
126 |
> |
real(kind=dp), dimension(:), allocatable :: atypeMaxCutoff |
127 |
> |
real(kind=dp), dimension(:), allocatable, target :: groupMaxCutoffRow |
128 |
> |
real(kind=dp), dimension(:), pointer :: groupMaxCutoffCol |
129 |
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|
130 |
< |
type(gtype), dimension(:,:), allocatable :: gtypeCutoffMap |
130 |
> |
integer, dimension(:), allocatable, target :: groupToGtypeRow |
131 |
> |
integer, dimension(:), pointer :: groupToGtypeCol => null() |
132 |
> |
|
133 |
> |
real(kind=dp), dimension(:), allocatable,target :: gtypeMaxCutoffRow |
134 |
> |
real(kind=dp), dimension(:), pointer :: gtypeMaxCutoffCol |
135 |
> |
type ::gtypeCutoffs |
136 |
> |
real(kind=dp) :: rcut |
137 |
> |
real(kind=dp) :: rcutsq |
138 |
> |
real(kind=dp) :: rlistsq |
139 |
> |
end type gtypeCutoffs |
140 |
> |
type(gtypeCutoffs), dimension(:,:), allocatable :: gtypeCutoffMap |
141 |
> |
|
142 |
> |
integer, save :: cutoffPolicy = TRADITIONAL_CUTOFF_POLICY |
143 |
> |
real(kind=dp),save :: defaultRcut, defaultRsw, defaultRlist |
144 |
> |
real(kind=dp),save :: listSkin |
145 |
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|
146 |
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contains |
147 |
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148 |
< |
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160 |
< |
subroutine createInteractionMap(status) |
148 |
> |
subroutine createInteractionHash(status) |
149 |
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integer :: nAtypes |
150 |
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integer, intent(out) :: status |
151 |
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integer :: i |
152 |
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integer :: j |
153 |
< |
integer :: ihash |
166 |
< |
real(kind=dp) :: myRcut |
153 |
> |
integer :: iHash |
154 |
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!! Test Types |
155 |
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logical :: i_is_LJ |
156 |
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logical :: i_is_Elect |
166 |
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logical :: j_is_GB |
167 |
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logical :: j_is_EAM |
168 |
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logical :: j_is_Shape |
169 |
< |
|
169 |
> |
real(kind=dp) :: myRcut |
170 |
> |
|
171 |
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status = 0 |
172 |
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|
173 |
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if (.not. associated(atypes)) then |
174 |
< |
call handleError("atype", "atypes was not present before call of createDefaultInteractionHash!") |
174 |
> |
call handleError("atype", "atypes was not present before call of createInteractionHash!") |
175 |
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status = -1 |
176 |
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return |
177 |
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endif |
186 |
|
if (.not. allocated(InteractionHash)) then |
187 |
|
allocate(InteractionHash(nAtypes,nAtypes)) |
188 |
|
endif |
189 |
+ |
|
190 |
+ |
if (.not. allocated(atypeMaxCutoff)) then |
191 |
+ |
allocate(atypeMaxCutoff(nAtypes)) |
192 |
+ |
endif |
193 |
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|
194 |
|
do i = 1, nAtypes |
195 |
|
call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ) |
249 |
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|
250 |
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end do |
251 |
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|
252 |
< |
haveInteractionMap = .true. |
253 |
< |
end subroutine createInteractionMap |
252 |
> |
haveInteractionHash = .true. |
253 |
> |
end subroutine createInteractionHash |
254 |
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|
255 |
< |
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 |
< |
|
255 |
> |
subroutine createGtypeCutoffMap(stat) |
256 |
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|
257 |
< |
real(kind=dp), intent(in), optional :: defaultRCut, defaultSkinThickness |
257 |
> |
integer, intent(out), optional :: stat |
258 |
> |
logical :: i_is_LJ |
259 |
> |
logical :: i_is_Elect |
260 |
> |
logical :: i_is_Sticky |
261 |
> |
logical :: i_is_StickyP |
262 |
> |
logical :: i_is_GB |
263 |
> |
logical :: i_is_EAM |
264 |
> |
logical :: i_is_Shape |
265 |
> |
logical :: GtypeFound |
266 |
|
|
267 |
< |
integer :: iMap |
268 |
< |
integer :: map_i,map_j |
269 |
< |
real(kind=dp) :: thisRCut = 0.0_dp |
270 |
< |
real(kind=dp) :: actualCutoff = 0.0_dp |
271 |
< |
integer, intent(out) :: stat |
272 |
< |
integer :: nAtypes |
273 |
< |
integer :: myStatus |
267 |
> |
integer :: myStatus, nAtypes, i, j, istart, iend, jstart, jend |
268 |
> |
integer :: n_in_i, me_i, ia, g, atom1 |
269 |
> |
integer :: nGroupsInRow |
270 |
> |
integer :: nGroupsInCol |
271 |
> |
integer :: nGroupTypesRow,nGroupTypesCol |
272 |
> |
real(kind=dp):: thisSigma, bigSigma, thisRcut, tradRcut, tol, skin |
273 |
> |
real(kind=dp) :: biggestAtypeCutoff |
274 |
|
|
275 |
|
stat = 0 |
276 |
< |
if (.not. haveInteractionMap) then |
277 |
< |
|
285 |
< |
call createInteractionMap(myStatus) |
286 |
< |
|
276 |
> |
if (.not. haveInteractionHash) then |
277 |
> |
call createInteractionHash(myStatus) |
278 |
|
if (myStatus .ne. 0) then |
279 |
< |
write(default_error, *) 'createInteractionMap failed in doForces!' |
279 |
> |
write(default_error, *) 'createInteractionHash failed in doForces!' |
280 |
|
stat = -1 |
281 |
|
return |
282 |
|
endif |
283 |
|
endif |
284 |
< |
|
284 |
> |
#ifdef IS_MPI |
285 |
> |
nGroupsInRow = getNgroupsInRow(plan_group_row) |
286 |
> |
nGroupsInCol = getNgroupsInCol(plan_group_col) |
287 |
> |
#endif |
288 |
|
nAtypes = getSize(atypes) |
289 |
< |
!! If we pass a default rcut, set all atypes to that cutoff distance |
290 |
< |
if(present(defaultRList)) then |
291 |
< |
InteractionMap(:,:)%rCut = defaultRCut |
292 |
< |
InteractionMap(:,:)%rCutSq = defaultRCut*defaultRCut |
293 |
< |
InteractionMap(:,:)%rListSq = (defaultRCut+defaultSkinThickness)**2 |
294 |
< |
haveRlist = .true. |
295 |
< |
return |
296 |
< |
end if |
297 |
< |
|
298 |
< |
do map_i = 1,nAtypes |
299 |
< |
do map_j = map_i,nAtypes |
300 |
< |
iMap = InteractionMap(map_i, map_j)%InteractionHash |
301 |
< |
|
302 |
< |
if ( iand(iMap, LJ_PAIR).ne.0 ) then |
303 |
< |
! thisRCut = getLJCutOff(map_i,map_j) |
304 |
< |
if (thisRcut > actualCutoff) actualCutoff = thisRcut |
305 |
< |
endif |
306 |
< |
|
307 |
< |
if ( iand(iMap, ELECTROSTATIC_PAIR).ne.0 ) then |
308 |
< |
! thisRCut = getElectrostaticCutOff(map_i,map_j) |
309 |
< |
if (thisRcut > actualCutoff) actualCutoff = thisRcut |
289 |
> |
! Set all of the initial cutoffs to zero. |
290 |
> |
atypeMaxCutoff = 0.0_dp |
291 |
> |
do i = 1, nAtypes |
292 |
> |
if (SimHasAtype(i)) then |
293 |
> |
call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ) |
294 |
> |
call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect) |
295 |
> |
call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky) |
296 |
> |
call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP) |
297 |
> |
call getElementProperty(atypes, i, "is_GayBerne", i_is_GB) |
298 |
> |
call getElementProperty(atypes, i, "is_EAM", i_is_EAM) |
299 |
> |
call getElementProperty(atypes, i, "is_Shape", i_is_Shape) |
300 |
> |
|
301 |
> |
|
302 |
> |
if (haveDefaultCutoffs) then |
303 |
> |
atypeMaxCutoff(i) = defaultRcut |
304 |
> |
else |
305 |
> |
if (i_is_LJ) then |
306 |
> |
thisRcut = getSigma(i) * 2.5_dp |
307 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
308 |
> |
endif |
309 |
> |
if (i_is_Elect) then |
310 |
> |
thisRcut = defaultRcut |
311 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
312 |
> |
endif |
313 |
> |
if (i_is_Sticky) then |
314 |
> |
thisRcut = getStickyCut(i) |
315 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
316 |
> |
endif |
317 |
> |
if (i_is_StickyP) then |
318 |
> |
thisRcut = getStickyPowerCut(i) |
319 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
320 |
> |
endif |
321 |
> |
if (i_is_GB) then |
322 |
> |
thisRcut = getGayBerneCut(i) |
323 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
324 |
> |
endif |
325 |
> |
if (i_is_EAM) then |
326 |
> |
thisRcut = getEAMCut(i) |
327 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
328 |
> |
endif |
329 |
> |
if (i_is_Shape) then |
330 |
> |
thisRcut = getShapeCut(i) |
331 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
332 |
> |
endif |
333 |
|
endif |
334 |
|
|
335 |
< |
if ( iand(iMap, STICKY_PAIR).ne.0 ) then |
336 |
< |
! thisRCut = getStickyCutOff(map_i,map_j) |
337 |
< |
if (thisRcut > actualCutoff) actualCutoff = thisRcut |
338 |
< |
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 |
335 |
> |
|
336 |
> |
if (atypeMaxCutoff(i).gt.biggestAtypeCutoff) then |
337 |
> |
biggestAtypeCutoff = atypeMaxCutoff(i) |
338 |
> |
endif |
339 |
|
|
340 |
< |
InteractionMap(map_j, map_i)%rCut = InteractionMap(map_i, map_j)%rCut |
341 |
< |
InteractionMap(map_j, map_i)%rCutSq = InteractionMap(map_i, map_j)%rCutSq |
342 |
< |
InteractionMap(map_j, map_i)%rListSq = InteractionMap(map_i, map_j)%rListSq |
359 |
< |
end do |
360 |
< |
end do |
361 |
< |
! now the groups |
340 |
> |
endif |
341 |
> |
enddo |
342 |
> |
|
343 |
|
|
344 |
+ |
|
345 |
+ |
istart = 1 |
346 |
+ |
jstart = 1 |
347 |
+ |
#ifdef IS_MPI |
348 |
+ |
iend = nGroupsInRow |
349 |
+ |
jend = nGroupsInCol |
350 |
+ |
#else |
351 |
+ |
iend = nGroups |
352 |
+ |
jend = nGroups |
353 |
+ |
#endif |
354 |
+ |
|
355 |
+ |
!! allocate the groupToGtype and gtypeMaxCutoff here. |
356 |
+ |
if(.not.allocated(groupToGtypeRow)) then |
357 |
+ |
! allocate(groupToGtype(iend)) |
358 |
+ |
allocate(groupToGtypeRow(iend)) |
359 |
+ |
else |
360 |
+ |
deallocate(groupToGtypeRow) |
361 |
+ |
allocate(groupToGtypeRow(iend)) |
362 |
+ |
endif |
363 |
+ |
if(.not.allocated(groupMaxCutoffRow)) then |
364 |
+ |
allocate(groupMaxCutoffRow(iend)) |
365 |
+ |
else |
366 |
+ |
deallocate(groupMaxCutoffRow) |
367 |
+ |
allocate(groupMaxCutoffRow(iend)) |
368 |
+ |
end if |
369 |
|
|
370 |
+ |
if(.not.allocated(gtypeMaxCutoffRow)) then |
371 |
+ |
allocate(gtypeMaxCutoffRow(iend)) |
372 |
+ |
else |
373 |
+ |
deallocate(gtypeMaxCutoffRow) |
374 |
+ |
allocate(gtypeMaxCutoffRow(iend)) |
375 |
+ |
endif |
376 |
|
|
365 |
– |
haveRlist = .true. |
366 |
– |
end subroutine createGroupCutoffs |
377 |
|
|
378 |
+ |
#ifdef IS_MPI |
379 |
+ |
! We only allocate new storage if we are in MPI because Ncol /= Nrow |
380 |
+ |
if(.not.allocated(groupToGtypeCol)) then |
381 |
+ |
allocate(groupToGtypeCol(jend)) |
382 |
+ |
else |
383 |
+ |
deallocate(groupToGtypeCol) |
384 |
+ |
allocate(groupToGtypeCol(jend)) |
385 |
+ |
end if |
386 |
+ |
|
387 |
+ |
if(.not.allocated(groupToGtypeCol)) then |
388 |
+ |
allocate(groupToGtypeCol(jend)) |
389 |
+ |
else |
390 |
+ |
deallocate(groupToGtypeCol) |
391 |
+ |
allocate(groupToGtypeCol(jend)) |
392 |
+ |
end if |
393 |
+ |
if(.not.allocated(gtypeMaxCutoffCol)) then |
394 |
+ |
allocate(gtypeMaxCutoffCol(jend)) |
395 |
+ |
else |
396 |
+ |
deallocate(gtypeMaxCutoffCol) |
397 |
+ |
allocate(gtypeMaxCutoffCol(jend)) |
398 |
+ |
end if |
399 |
+ |
|
400 |
+ |
groupMaxCutoffCol = 0.0_dp |
401 |
+ |
gtypeMaxCutoffCol = 0.0_dp |
402 |
+ |
|
403 |
+ |
#endif |
404 |
+ |
groupMaxCutoffRow = 0.0_dp |
405 |
+ |
gtypeMaxCutoffRow = 0.0_dp |
406 |
+ |
|
407 |
+ |
|
408 |
+ |
!! first we do a single loop over the cutoff groups to find the |
409 |
+ |
!! largest cutoff for any atypes present in this group. We also |
410 |
+ |
!! create gtypes at this point. |
411 |
+ |
|
412 |
+ |
tol = 1.0d-6 |
413 |
+ |
nGroupTypesRow = 0 |
414 |
+ |
|
415 |
+ |
do i = istart, iend |
416 |
+ |
n_in_i = groupStartRow(i+1) - groupStartRow(i) |
417 |
+ |
groupMaxCutoffRow(i) = 0.0_dp |
418 |
+ |
do ia = groupStartRow(i), groupStartRow(i+1)-1 |
419 |
+ |
atom1 = groupListRow(ia) |
420 |
+ |
#ifdef IS_MPI |
421 |
+ |
me_i = atid_row(atom1) |
422 |
+ |
#else |
423 |
+ |
me_i = atid(atom1) |
424 |
+ |
#endif |
425 |
+ |
if (atypeMaxCutoff(me_i).gt.groupMaxCutoffRow(i)) then |
426 |
+ |
groupMaxCutoffRow(i)=atypeMaxCutoff(me_i) |
427 |
+ |
endif |
428 |
+ |
enddo |
429 |
+ |
|
430 |
+ |
if (nGroupTypesRow.eq.0) then |
431 |
+ |
nGroupTypesRow = nGroupTypesRow + 1 |
432 |
+ |
gtypeMaxCutoffRow(nGroupTypesRow) = groupMaxCutoffRow(i) |
433 |
+ |
groupToGtypeRow(i) = nGroupTypesRow |
434 |
+ |
else |
435 |
+ |
GtypeFound = .false. |
436 |
+ |
do g = 1, nGroupTypesRow |
437 |
+ |
if ( abs(groupMaxCutoffRow(i) - gtypeMaxCutoffRow(g)).lt.tol) then |
438 |
+ |
groupToGtypeRow(i) = g |
439 |
+ |
GtypeFound = .true. |
440 |
+ |
endif |
441 |
+ |
enddo |
442 |
+ |
if (.not.GtypeFound) then |
443 |
+ |
nGroupTypesRow = nGroupTypesRow + 1 |
444 |
+ |
gtypeMaxCutoffRow(nGroupTypesRow) = groupMaxCutoffRow(i) |
445 |
+ |
groupToGtypeRow(i) = nGroupTypesRow |
446 |
+ |
endif |
447 |
+ |
endif |
448 |
+ |
enddo |
449 |
+ |
|
450 |
+ |
#ifdef IS_MPI |
451 |
+ |
do j = jstart, jend |
452 |
+ |
n_in_j = groupStartCol(j+1) - groupStartCol(j) |
453 |
+ |
groupMaxCutoffCol(j) = 0.0_dp |
454 |
+ |
do ja = groupStartCol(j), groupStartCol(j+1)-1 |
455 |
+ |
atom1 = groupListCol(ja) |
456 |
+ |
|
457 |
+ |
me_j = atid_col(atom1) |
458 |
+ |
|
459 |
+ |
if (atypeMaxCutoff(me_j).gt.groupMaxCutoffCol(j)) then |
460 |
+ |
groupMaxCutoffCol(j)=atypeMaxCutoff(me_j) |
461 |
+ |
endif |
462 |
+ |
enddo |
463 |
+ |
|
464 |
+ |
if (nGroupTypesCol.eq.0) then |
465 |
+ |
nGroupTypesCol = nGroupTypesCol + 1 |
466 |
+ |
gtypeMaxCutoffCol(nGroupTypesCol) = groupMaxCutoffCol(j) |
467 |
+ |
groupToGtypeCol(j) = nGroupTypesCol |
468 |
+ |
else |
469 |
+ |
GtypeFound = .false. |
470 |
+ |
do g = 1, nGroupTypesCol |
471 |
+ |
if ( abs(groupMaxCutoffCol(j) - gtypeMaxCutoffCol(g)).lt.tol) then |
472 |
+ |
groupToGtypeCol(j) = g |
473 |
+ |
GtypeFound = .true. |
474 |
+ |
endif |
475 |
+ |
enddo |
476 |
+ |
if (.not.GtypeFound) then |
477 |
+ |
nGroupTypesCol = nGroupTypesCol + 1 |
478 |
+ |
gtypeMaxCutoffCol(nGroupTypesCol) = groupMaxCutoffCol(j) |
479 |
+ |
groupToGtypeCol(j) = nGroupTypesCol |
480 |
+ |
endif |
481 |
+ |
endif |
482 |
+ |
enddo |
483 |
+ |
|
484 |
+ |
#else |
485 |
+ |
! Set pointers to information we just found |
486 |
+ |
nGroupTypesCol = nGroupTypesRow |
487 |
+ |
groupToGtypeCol => groupToGtypeRow |
488 |
+ |
gtypeMaxCutoffCol => gtypeMaxCutoffRow |
489 |
+ |
groupMaxCutoffCol => groupMaxCutoffRow |
490 |
+ |
#endif |
491 |
+ |
|
492 |
+ |
|
493 |
+ |
|
494 |
+ |
|
495 |
+ |
|
496 |
+ |
!! allocate the gtypeCutoffMap here. |
497 |
+ |
allocate(gtypeCutoffMap(nGroupTypesRow,nGroupTypesCol)) |
498 |
+ |
!! then we do a double loop over all the group TYPES to find the cutoff |
499 |
+ |
!! map between groups of two types |
500 |
+ |
tradRcut = max(maxval(gtypeMaxCutoffRow),maxval(gtypeMaxCutoffCol)) |
501 |
+ |
|
502 |
+ |
do i = 1, nGroupTypesRow |
503 |
+ |
do j = 1, nGroupTypesCol |
504 |
+ |
|
505 |
+ |
select case(cutoffPolicy) |
506 |
+ |
case(TRADITIONAL_CUTOFF_POLICY) |
507 |
+ |
thisRcut = tradRcut |
508 |
+ |
case(MIX_CUTOFF_POLICY) |
509 |
+ |
thisRcut = 0.5_dp * (gtypeMaxCutoffRow(i) + gtypeMaxCutoffCol(j)) |
510 |
+ |
case(MAX_CUTOFF_POLICY) |
511 |
+ |
thisRcut = max(gtypeMaxCutoffRow(i), gtypeMaxCutoffCol(j)) |
512 |
+ |
case default |
513 |
+ |
call handleError("createGtypeCutoffMap", "Unknown Cutoff Policy") |
514 |
+ |
return |
515 |
+ |
end select |
516 |
+ |
gtypeCutoffMap(i,j)%rcut = thisRcut |
517 |
+ |
gtypeCutoffMap(i,j)%rcutsq = thisRcut*thisRcut |
518 |
+ |
skin = defaultRlist - defaultRcut |
519 |
+ |
listSkin = skin ! set neighbor list skin thickness |
520 |
+ |
gtypeCutoffMap(i,j)%rlistsq = (thisRcut + skin)**2 |
521 |
+ |
|
522 |
+ |
! sanity check |
523 |
+ |
|
524 |
+ |
if (haveDefaultCutoffs) then |
525 |
+ |
if (abs(gtypeCutoffMap(i,j)%rcut - defaultRcut).gt.0.0001) then |
526 |
+ |
call handleError("createGtypeCutoffMap", "user-specified rCut does not match computed group Cutoff") |
527 |
+ |
endif |
528 |
+ |
endif |
529 |
+ |
enddo |
530 |
+ |
enddo |
531 |
+ |
if(allocated(gtypeMaxCutoffRow)) deallocate(gtypeMaxCutoffRow) |
532 |
+ |
if(allocated(groupMaxCutoffRow)) deallocate(groupMaxCutoffRow) |
533 |
+ |
if(allocated(atypeMaxCutoff)) deallocate(atypeMaxCutoff) |
534 |
+ |
#ifdef IS_MPI |
535 |
+ |
if(associated(groupMaxCutoffCol)) deallocate(groupMaxCutoffCol) |
536 |
+ |
if(associated(gtypeMaxCutoffCol)) deallocate(gtypeMaxCutoffCol) |
537 |
+ |
#endif |
538 |
+ |
groupMaxCutoffCol => null() |
539 |
+ |
gtypeMaxCutoffCol => null() |
540 |
+ |
|
541 |
+ |
haveGtypeCutoffMap = .true. |
542 |
+ |
end subroutine createGtypeCutoffMap |
543 |
+ |
|
544 |
+ |
subroutine setDefaultCutoffs(defRcut, defRsw, defRlist, cutPolicy) |
545 |
+ |
real(kind=dp),intent(in) :: defRcut, defRsw, defRlist |
546 |
+ |
integer, intent(in) :: cutPolicy |
547 |
+ |
|
548 |
+ |
defaultRcut = defRcut |
549 |
+ |
defaultRsw = defRsw |
550 |
+ |
defaultRlist = defRlist |
551 |
+ |
cutoffPolicy = cutPolicy |
552 |
+ |
|
553 |
+ |
haveDefaultCutoffs = .true. |
554 |
+ |
end subroutine setDefaultCutoffs |
555 |
+ |
|
556 |
+ |
subroutine setCutoffPolicy(cutPolicy) |
557 |
+ |
|
558 |
+ |
integer, intent(in) :: cutPolicy |
559 |
+ |
cutoffPolicy = cutPolicy |
560 |
+ |
call createGtypeCutoffMap() |
561 |
+ |
end subroutine setCutoffPolicy |
562 |
+ |
|
563 |
+ |
|
564 |
|
subroutine setSimVariables() |
565 |
|
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() |
566 |
|
SIM_uses_EAM = SimUsesEAM() |
378 |
– |
SIM_uses_Shapes = SimUsesShapes() |
379 |
– |
SIM_uses_FLARB = SimUsesFLARB() |
380 |
– |
SIM_uses_RF = SimUsesRF() |
567 |
|
SIM_requires_postpair_calc = SimRequiresPostpairCalc() |
568 |
|
SIM_requires_prepair_calc = SimRequiresPrepairCalc() |
569 |
|
SIM_uses_PBC = SimUsesPBC() |
580 |
|
|
581 |
|
error = 0 |
582 |
|
|
583 |
< |
if (.not. haveInteractionMap) then |
398 |
< |
|
583 |
> |
if (.not. haveInteractionHash) then |
584 |
|
myStatus = 0 |
585 |
< |
call createInteractionMap(myStatus) |
401 |
< |
|
585 |
> |
call createInteractionHash(myStatus) |
586 |
|
if (myStatus .ne. 0) then |
587 |
< |
write(default_error, *) 'createInteractionMap failed in doForces!' |
587 |
> |
write(default_error, *) 'createInteractionHash failed in doForces!' |
588 |
|
error = -1 |
589 |
|
return |
590 |
|
endif |
591 |
|
endif |
592 |
|
|
593 |
+ |
if (.not. haveGtypeCutoffMap) then |
594 |
+ |
myStatus = 0 |
595 |
+ |
call createGtypeCutoffMap(myStatus) |
596 |
+ |
if (myStatus .ne. 0) then |
597 |
+ |
write(default_error, *) 'createGtypeCutoffMap failed in doForces!' |
598 |
+ |
error = -1 |
599 |
+ |
return |
600 |
+ |
endif |
601 |
+ |
endif |
602 |
+ |
|
603 |
|
if (.not. haveSIMvariables) then |
604 |
|
call setSimVariables() |
605 |
|
endif |
606 |
|
|
607 |
< |
if (.not. haveRlist) then |
608 |
< |
write(default_error, *) 'rList has not been set in doForces!' |
609 |
< |
error = -1 |
610 |
< |
return |
611 |
< |
endif |
607 |
> |
! if (.not. haveRlist) then |
608 |
> |
! write(default_error, *) 'rList has not been set in doForces!' |
609 |
> |
! error = -1 |
610 |
> |
! return |
611 |
> |
! endif |
612 |
|
|
613 |
|
if (.not. haveNeighborList) then |
614 |
|
write(default_error, *) 'neighbor list has not been initialized in doForces!' |
633 |
|
end subroutine doReadyCheck |
634 |
|
|
635 |
|
|
636 |
< |
subroutine init_FF(use_RF_c, thisStat) |
636 |
> |
subroutine init_FF(thisESM, thisStat) |
637 |
|
|
638 |
< |
logical, intent(in) :: use_RF_c |
445 |
< |
|
638 |
> |
integer, intent(in) :: thisESM |
639 |
|
integer, intent(out) :: thisStat |
640 |
|
integer :: my_status, nMatches |
641 |
|
integer, pointer :: MatchList(:) => null() |
644 |
|
!! assume things are copacetic, unless they aren't |
645 |
|
thisStat = 0 |
646 |
|
|
647 |
< |
!! Fortran's version of a cast: |
455 |
< |
FF_uses_RF = use_RF_c |
647 |
> |
electrostaticSummationMethod = thisESM |
648 |
|
|
649 |
|
!! init_FF is called *after* all of the atom types have been |
650 |
|
!! defined in atype_module using the new_atype subroutine. |
653 |
|
!! interactions are used by the force field. |
654 |
|
|
655 |
|
FF_uses_DirectionalAtoms = .false. |
464 |
– |
FF_uses_LennardJones = .false. |
465 |
– |
FF_uses_Electrostatics = .false. |
466 |
– |
FF_uses_Charges = .false. |
656 |
|
FF_uses_Dipoles = .false. |
468 |
– |
FF_uses_Sticky = .false. |
469 |
– |
FF_uses_StickyPower = .false. |
657 |
|
FF_uses_GayBerne = .false. |
658 |
|
FF_uses_EAM = .false. |
472 |
– |
FF_uses_Shapes = .false. |
473 |
– |
FF_uses_FLARB = .false. |
659 |
|
|
660 |
|
call getMatchingElementList(atypes, "is_Directional", .true., & |
661 |
|
nMatches, MatchList) |
662 |
|
if (nMatches .gt. 0) FF_uses_DirectionalAtoms = .true. |
663 |
|
|
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 |
– |
|
664 |
|
call getMatchingElementList(atypes, "is_Dipole", .true., & |
665 |
|
nMatches, MatchList) |
666 |
< |
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 |
666 |
> |
if (nMatches .gt. 0) FF_uses_Dipoles = .true. |
667 |
|
|
668 |
|
call getMatchingElementList(atypes, "is_GayBerne", .true., & |
669 |
|
nMatches, MatchList) |
670 |
< |
if (nMatches .gt. 0) then |
529 |
< |
FF_uses_GayBerne = .true. |
530 |
< |
FF_uses_DirectionalAtoms = .true. |
531 |
< |
endif |
670 |
> |
if (nMatches .gt. 0) FF_uses_GayBerne = .true. |
671 |
|
|
672 |
|
call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList) |
673 |
|
if (nMatches .gt. 0) FF_uses_EAM = .true. |
674 |
|
|
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 |
675 |
|
|
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) |
676 |
|
haveSaneForceField = .true. |
677 |
|
|
678 |
< |
!! check to make sure the FF_uses_RF setting makes sense |
678 |
> |
!! check to make sure the reaction field setting makes sense |
679 |
|
|
680 |
< |
if (FF_uses_dipoles) then |
681 |
< |
if (FF_uses_RF) then |
680 |
> |
if (FF_uses_Dipoles) then |
681 |
> |
if (electrostaticSummationMethod == REACTION_FIELD) then |
682 |
|
dielect = getDielect() |
683 |
|
call initialize_rf(dielect) |
684 |
|
endif |
685 |
|
else |
686 |
< |
if (FF_uses_RF) then |
686 |
> |
if (electrostaticSummationMethod == REACTION_FIELD) then |
687 |
|
write(default_error,*) 'Using Reaction Field with no dipoles? Huh?' |
688 |
|
thisStat = -1 |
689 |
|
haveSaneForceField = .false. |
691 |
|
endif |
692 |
|
endif |
693 |
|
|
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 |
– |
|
694 |
|
if (FF_uses_EAM) then |
695 |
|
call init_EAM_FF(my_status) |
696 |
|
if (my_status /= 0) then |
710 |
|
endif |
711 |
|
endif |
712 |
|
|
595 |
– |
if (FF_uses_GayBerne .and. FF_uses_LennardJones) then |
596 |
– |
endif |
597 |
– |
|
713 |
|
if (.not. haveNeighborList) then |
714 |
|
!! Create neighbor lists |
715 |
|
call expandNeighborList(nLocal, my_status) |
773 |
|
integer :: localError |
774 |
|
integer :: propPack_i, propPack_j |
775 |
|
integer :: loopStart, loopEnd, loop |
776 |
< |
integer :: iMap |
777 |
< |
real(kind=dp) :: listSkin = 1.0 |
776 |
> |
integer :: iHash |
777 |
> |
|
778 |
|
|
779 |
|
!! initialize local variables |
780 |
|
|
865 |
|
#endif |
866 |
|
outer: do i = istart, iend |
867 |
|
|
753 |
– |
#ifdef IS_MPI |
754 |
– |
me_i = atid_row(i) |
755 |
– |
#else |
756 |
– |
me_i = atid(i) |
757 |
– |
#endif |
758 |
– |
|
868 |
|
if (update_nlist) point(i) = nlist + 1 |
869 |
|
|
870 |
|
n_in_i = groupStartRow(i+1) - groupStartRow(i) |
899 |
|
me_j = atid(j) |
900 |
|
call get_interatomic_vector(q_group(:,i), & |
901 |
|
q_group(:,j), d_grp, rgrpsq) |
902 |
< |
#endif |
902 |
> |
#endif |
903 |
|
|
904 |
< |
if (rgrpsq < InteractionMap(me_i,me_j)%rListsq) then |
904 |
> |
if (rgrpsq < gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rListsq) then |
905 |
|
if (update_nlist) then |
906 |
|
nlist = nlist + 1 |
907 |
|
|
1022 |
|
endif |
1023 |
|
end if |
1024 |
|
enddo |
1025 |
+ |
|
1026 |
|
enddo outer |
1027 |
|
|
1028 |
|
if (update_nlist) then |
1102 |
|
|
1103 |
|
if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then |
1104 |
|
|
1105 |
< |
if (FF_uses_RF .and. SIM_uses_RF) then |
1105 |
> |
if (electrostaticSummationMethod == REACTION_FIELD) then |
1106 |
|
|
1107 |
|
#ifdef IS_MPI |
1108 |
|
call scatter(rf_Row,rf,plan_atom_row_3d) |
1120 |
|
#else |
1121 |
|
me_i = atid(i) |
1122 |
|
#endif |
1123 |
< |
iMap = InteractionHash(me_i,me_j) |
1123 |
> |
iHash = InteractionHash(me_i,me_j) |
1124 |
|
|
1125 |
< |
if ( iand(iMap, ELECTROSTATIC_PAIR).ne.0 ) then |
1125 |
> |
if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then |
1126 |
|
|
1127 |
|
mu_i = getDipoleMoment(me_i) |
1128 |
|
|
1186 |
|
real ( kind = dp ), intent(inout) :: rijsq |
1187 |
|
real ( kind = dp ) :: r |
1188 |
|
real ( kind = dp ), intent(inout) :: d(3) |
1079 |
– |
real ( kind = dp ) :: ebalance |
1189 |
|
integer :: me_i, me_j |
1190 |
|
|
1191 |
< |
integer :: iMap |
1191 |
> |
integer :: iHash |
1192 |
|
|
1193 |
|
r = sqrt(rijsq) |
1194 |
|
vpair = 0.0d0 |
1202 |
|
me_j = atid(j) |
1203 |
|
#endif |
1204 |
|
|
1205 |
< |
iMap = InteractionMap(me_i, me_j)%InteractionHash |
1205 |
> |
iHash = InteractionHash(me_i, me_j) |
1206 |
|
|
1207 |
< |
if ( iand(iMap, LJ_PAIR).ne.0 ) then |
1207 |
> |
if ( iand(iHash, LJ_PAIR).ne.0 ) then |
1208 |
|
call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot) |
1209 |
|
endif |
1210 |
|
|
1211 |
< |
if ( iand(iMap, ELECTROSTATIC_PAIR).ne.0 ) then |
1211 |
> |
if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then |
1212 |
|
call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1213 |
|
pot, eFrame, f, t, do_pot) |
1214 |
|
|
1215 |
< |
if (FF_uses_RF .and. SIM_uses_RF) then |
1215 |
> |
if (electrostaticSummationMethod == REACTION_FIELD) then |
1216 |
|
|
1217 |
|
! CHECK ME (RF needs to know about all electrostatic types) |
1218 |
|
call accumulate_rf(i, j, r, eFrame, sw) |
1221 |
|
|
1222 |
|
endif |
1223 |
|
|
1224 |
< |
if ( iand(iMap, STICKY_PAIR).ne.0 ) then |
1224 |
> |
if ( iand(iHash, STICKY_PAIR).ne.0 ) then |
1225 |
|
call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1226 |
|
pot, A, f, t, do_pot) |
1227 |
|
endif |
1228 |
|
|
1229 |
< |
if ( iand(iMap, STICKYPOWER_PAIR).ne.0 ) then |
1229 |
> |
if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then |
1230 |
|
call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1231 |
|
pot, A, f, t, do_pot) |
1232 |
|
endif |
1233 |
|
|
1234 |
< |
if ( iand(iMap, GAYBERNE_PAIR).ne.0 ) then |
1234 |
> |
if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then |
1235 |
|
call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1236 |
|
pot, A, f, t, do_pot) |
1237 |
|
endif |
1238 |
|
|
1239 |
< |
if ( iand(iMap, GAYBERNE_LJ).ne.0 ) then |
1239 |
> |
if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then |
1240 |
|
! call do_gblj_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1241 |
|
! pot, A, f, t, do_pot) |
1242 |
|
endif |
1243 |
|
|
1244 |
< |
if ( iand(iMap, EAM_PAIR).ne.0 ) then |
1244 |
> |
if ( iand(iHash, EAM_PAIR).ne.0 ) then |
1245 |
|
call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, & |
1246 |
|
do_pot) |
1247 |
|
endif |
1248 |
|
|
1249 |
< |
if ( iand(iMap, SHAPE_PAIR).ne.0 ) then |
1249 |
> |
if ( iand(iHash, SHAPE_PAIR).ne.0 ) then |
1250 |
|
call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1251 |
|
pot, A, f, t, do_pot) |
1252 |
|
endif |
1253 |
|
|
1254 |
< |
if ( iand(iMap, SHAPE_LJ).ne.0 ) then |
1254 |
> |
if ( iand(iHash, SHAPE_LJ).ne.0 ) then |
1255 |
|
call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1256 |
|
pot, A, f, t, do_pot) |
1257 |
|
endif |
1273 |
|
real ( kind = dp ) :: r, rc |
1274 |
|
real ( kind = dp ), intent(inout) :: d(3), dc(3) |
1275 |
|
|
1276 |
< |
integer :: me_i, me_j, iMap |
1276 |
> |
integer :: me_i, me_j, iHash |
1277 |
|
|
1278 |
+ |
r = sqrt(rijsq) |
1279 |
+ |
|
1280 |
|
#ifdef IS_MPI |
1281 |
|
me_i = atid_row(i) |
1282 |
|
me_j = atid_col(j) |
1285 |
|
me_j = atid(j) |
1286 |
|
#endif |
1287 |
|
|
1288 |
< |
iMap = InteractionMap(me_i, me_j)%InteractionHash |
1288 |
> |
iHash = InteractionHash(me_i, me_j) |
1289 |
|
|
1290 |
< |
if ( iand(iMap, EAM_PAIR).ne.0 ) then |
1290 |
> |
if ( iand(iHash, EAM_PAIR).ne.0 ) then |
1291 |
|
call calc_EAM_prepair_rho(i, j, d, r, rijsq ) |
1292 |
|
endif |
1293 |
|
|
1484 |
|
|
1485 |
|
function FF_UsesDirectionalAtoms() result(doesit) |
1486 |
|
logical :: doesit |
1487 |
< |
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 |
1487 |
> |
doesit = FF_uses_DirectionalAtoms |
1488 |
|
end function FF_UsesDirectionalAtoms |
1489 |
|
|
1490 |
|
function FF_RequiresPrepairCalc() result(doesit) |
1494 |
|
|
1495 |
|
function FF_RequiresPostpairCalc() result(doesit) |
1496 |
|
logical :: doesit |
1497 |
< |
doesit = FF_uses_RF |
1497 |
> |
if (electrostaticSummationMethod == REACTION_FIELD) doesit = .true. |
1498 |
|
end function FF_RequiresPostpairCalc |
1499 |
|
|
1500 |
|
#ifdef PROFILE |