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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 $ |
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!! @version $Id: doForces.F90,v 1.48 2005-09-21 17:20:10 chrisfen Exp $, $Date: 2005-09-21 17:20:10 $, $Name: not supported by cvs2svn $, $Revision: 1.48 $ |
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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. |
84 |
– |
logical, save :: havePropertyMap = .false. |
86 |
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logical, save :: haveSaneForceField = .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 |
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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 |
< |
real(kind=dp), save :: rlist, rlistsq |
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 |
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 |
119 |
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real :: forceTimeInitial, forceTimeFinal |
120 |
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integer :: nLoops |
121 |
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#endif |
122 |
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|
123 |
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!! 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 :: groupMaxCutoff |
128 |
+ |
integer, dimension(:), allocatable :: groupToGtype |
129 |
+ |
real(kind=dp), dimension(:), allocatable :: gtypeMaxCutoff |
130 |
+ |
type ::gtypeCutoffs |
131 |
+ |
real(kind=dp) :: rcut |
132 |
+ |
real(kind=dp) :: rcutsq |
133 |
+ |
real(kind=dp) :: rlistsq |
134 |
+ |
end type gtypeCutoffs |
135 |
+ |
type(gtypeCutoffs), dimension(:,:), allocatable :: gtypeCutoffMap |
136 |
|
|
137 |
< |
type :: Properties |
138 |
< |
logical :: is_Directional = .false. |
139 |
< |
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 |
< |
|
137 |
> |
integer, save :: cutoffPolicy = TRADITIONAL_CUTOFF_POLICY |
138 |
> |
real(kind=dp),save :: defaultRcut, defaultRsw, defaultRlist |
139 |
> |
|
140 |
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contains |
141 |
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|
142 |
< |
subroutine setRlistDF( this_rlist ) |
152 |
< |
|
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) |
142 |
> |
subroutine createInteractionHash(status) |
143 |
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integer :: nAtypes |
144 |
< |
integer :: status |
144 |
> |
integer, intent(out) :: status |
145 |
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integer :: i |
146 |
< |
logical :: thisProperty |
147 |
< |
real (kind=DP) :: thisDPproperty |
146 |
> |
integer :: j |
147 |
> |
integer :: iHash |
148 |
> |
!! Test Types |
149 |
> |
logical :: i_is_LJ |
150 |
> |
logical :: i_is_Elect |
151 |
> |
logical :: i_is_Sticky |
152 |
> |
logical :: i_is_StickyP |
153 |
> |
logical :: i_is_GB |
154 |
> |
logical :: i_is_EAM |
155 |
> |
logical :: i_is_Shape |
156 |
> |
logical :: j_is_LJ |
157 |
> |
logical :: j_is_Elect |
158 |
> |
logical :: j_is_Sticky |
159 |
> |
logical :: j_is_StickyP |
160 |
> |
logical :: j_is_GB |
161 |
> |
logical :: j_is_EAM |
162 |
> |
logical :: j_is_Shape |
163 |
> |
real(kind=dp) :: myRcut |
164 |
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|
165 |
< |
status = 0 |
165 |
> |
status = 0 |
166 |
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|
167 |
+ |
if (.not. associated(atypes)) then |
168 |
+ |
call handleError("atype", "atypes was not present before call of createInteractionHash!") |
169 |
+ |
status = -1 |
170 |
+ |
return |
171 |
+ |
endif |
172 |
+ |
|
173 |
|
nAtypes = getSize(atypes) |
174 |
< |
|
174 |
> |
|
175 |
|
if (nAtypes == 0) then |
176 |
|
status = -1 |
177 |
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return |
178 |
|
end if |
179 |
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|
180 |
< |
if (.not. allocated(PropertyMap)) then |
181 |
< |
allocate(PropertyMap(nAtypes)) |
180 |
> |
if (.not. allocated(InteractionHash)) then |
181 |
> |
allocate(InteractionHash(nAtypes,nAtypes)) |
182 |
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endif |
183 |
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|
184 |
+ |
if (.not. allocated(atypeMaxCutoff)) then |
185 |
+ |
allocate(atypeMaxCutoff(nAtypes)) |
186 |
+ |
endif |
187 |
+ |
|
188 |
|
do i = 1, nAtypes |
189 |
< |
call getElementProperty(atypes, i, "is_Directional", thisProperty) |
190 |
< |
PropertyMap(i)%is_Directional = thisProperty |
189 |
> |
call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ) |
190 |
> |
call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect) |
191 |
> |
call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky) |
192 |
> |
call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP) |
193 |
> |
call getElementProperty(atypes, i, "is_GayBerne", i_is_GB) |
194 |
> |
call getElementProperty(atypes, i, "is_EAM", i_is_EAM) |
195 |
> |
call getElementProperty(atypes, i, "is_Shape", i_is_Shape) |
196 |
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|
197 |
< |
call getElementProperty(atypes, i, "is_LennardJones", thisProperty) |
187 |
< |
PropertyMap(i)%is_LennardJones = thisProperty |
197 |
> |
do j = i, nAtypes |
198 |
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|
199 |
< |
call getElementProperty(atypes, i, "is_Electrostatic", thisProperty) |
200 |
< |
PropertyMap(i)%is_Electrostatic = thisProperty |
199 |
> |
iHash = 0 |
200 |
> |
myRcut = 0.0_dp |
201 |
|
|
202 |
< |
call getElementProperty(atypes, i, "is_Charge", thisProperty) |
203 |
< |
PropertyMap(i)%is_Charge = thisProperty |
202 |
> |
call getElementProperty(atypes, j, "is_LennardJones", j_is_LJ) |
203 |
> |
call getElementProperty(atypes, j, "is_Electrostatic", j_is_Elect) |
204 |
> |
call getElementProperty(atypes, j, "is_Sticky", j_is_Sticky) |
205 |
> |
call getElementProperty(atypes, j, "is_StickyPower", j_is_StickyP) |
206 |
> |
call getElementProperty(atypes, j, "is_GayBerne", j_is_GB) |
207 |
> |
call getElementProperty(atypes, j, "is_EAM", j_is_EAM) |
208 |
> |
call getElementProperty(atypes, j, "is_Shape", j_is_Shape) |
209 |
|
|
210 |
< |
call getElementProperty(atypes, i, "is_Dipole", thisProperty) |
211 |
< |
PropertyMap(i)%is_Dipole = thisProperty |
212 |
< |
|
213 |
< |
call getElementProperty(atypes, i, "is_Quadrupole", thisProperty) |
214 |
< |
PropertyMap(i)%is_Quadrupole = thisProperty |
210 |
> |
if (i_is_LJ .and. j_is_LJ) then |
211 |
> |
iHash = ior(iHash, LJ_PAIR) |
212 |
> |
endif |
213 |
> |
|
214 |
> |
if (i_is_Elect .and. j_is_Elect) then |
215 |
> |
iHash = ior(iHash, ELECTROSTATIC_PAIR) |
216 |
> |
endif |
217 |
> |
|
218 |
> |
if (i_is_Sticky .and. j_is_Sticky) then |
219 |
> |
iHash = ior(iHash, STICKY_PAIR) |
220 |
> |
endif |
221 |
|
|
222 |
< |
call getElementProperty(atypes, i, "is_Sticky", thisProperty) |
223 |
< |
PropertyMap(i)%is_Sticky = thisProperty |
224 |
< |
|
204 |
< |
call getElementProperty(atypes, i, "is_StickyPower", thisProperty) |
205 |
< |
PropertyMap(i)%is_StickyPower = thisProperty |
222 |
> |
if (i_is_StickyP .and. j_is_StickyP) then |
223 |
> |
iHash = ior(iHash, STICKYPOWER_PAIR) |
224 |
> |
endif |
225 |
|
|
226 |
< |
call getElementProperty(atypes, i, "is_GayBerne", thisProperty) |
227 |
< |
PropertyMap(i)%is_GayBerne = thisProperty |
226 |
> |
if (i_is_EAM .and. j_is_EAM) then |
227 |
> |
iHash = ior(iHash, EAM_PAIR) |
228 |
> |
endif |
229 |
|
|
230 |
< |
call getElementProperty(atypes, i, "is_EAM", thisProperty) |
231 |
< |
PropertyMap(i)%is_EAM = thisProperty |
230 |
> |
if (i_is_GB .and. j_is_GB) iHash = ior(iHash, GAYBERNE_PAIR) |
231 |
> |
if (i_is_GB .and. j_is_LJ) iHash = ior(iHash, GAYBERNE_LJ) |
232 |
> |
if (i_is_LJ .and. j_is_GB) iHash = ior(iHash, GAYBERNE_LJ) |
233 |
|
|
234 |
< |
call getElementProperty(atypes, i, "is_Shape", thisProperty) |
235 |
< |
PropertyMap(i)%is_Shape = thisProperty |
234 |
> |
if (i_is_Shape .and. j_is_Shape) iHash = ior(iHash, SHAPE_PAIR) |
235 |
> |
if (i_is_Shape .and. j_is_LJ) iHash = ior(iHash, SHAPE_LJ) |
236 |
> |
if (i_is_LJ .and. j_is_Shape) iHash = ior(iHash, SHAPE_LJ) |
237 |
|
|
238 |
< |
call getElementProperty(atypes, i, "is_FLARB", thisProperty) |
239 |
< |
PropertyMap(i)%is_FLARB = thisProperty |
238 |
> |
|
239 |
> |
InteractionHash(i,j) = iHash |
240 |
> |
InteractionHash(j,i) = iHash |
241 |
> |
|
242 |
> |
end do |
243 |
> |
|
244 |
|
end do |
245 |
|
|
246 |
< |
havePropertyMap = .true. |
246 |
> |
haveInteractionHash = .true. |
247 |
> |
end subroutine createInteractionHash |
248 |
|
|
249 |
< |
end subroutine createPropertyMap |
249 |
> |
subroutine createGtypeCutoffMap(stat) |
250 |
|
|
251 |
+ |
integer, intent(out), optional :: stat |
252 |
+ |
logical :: i_is_LJ |
253 |
+ |
logical :: i_is_Elect |
254 |
+ |
logical :: i_is_Sticky |
255 |
+ |
logical :: i_is_StickyP |
256 |
+ |
logical :: i_is_GB |
257 |
+ |
logical :: i_is_EAM |
258 |
+ |
logical :: i_is_Shape |
259 |
+ |
logical :: GtypeFound |
260 |
+ |
|
261 |
+ |
integer :: myStatus, nAtypes, i, j, istart, iend, jstart, jend |
262 |
+ |
integer :: n_in_i, me_i, ia, g, atom1, nGroupTypes |
263 |
+ |
integer :: nGroupsInRow |
264 |
+ |
real(kind=dp):: thisSigma, bigSigma, thisRcut, tol, skin |
265 |
+ |
real(kind=dp) :: biggestAtypeCutoff |
266 |
+ |
|
267 |
+ |
stat = 0 |
268 |
+ |
if (.not. haveInteractionHash) then |
269 |
+ |
call createInteractionHash(myStatus) |
270 |
+ |
if (myStatus .ne. 0) then |
271 |
+ |
write(default_error, *) 'createInteractionHash failed in doForces!' |
272 |
+ |
stat = -1 |
273 |
+ |
return |
274 |
+ |
endif |
275 |
+ |
endif |
276 |
+ |
#ifdef IS_MPI |
277 |
+ |
nGroupsInRow = getNgroupsInRow(plan_group_row) |
278 |
+ |
#endif |
279 |
+ |
nAtypes = getSize(atypes) |
280 |
+ |
! Set all of the initial cutoffs to zero. |
281 |
+ |
atypeMaxCutoff = 0.0_dp |
282 |
+ |
do i = 1, nAtypes |
283 |
+ |
if (SimHasAtype(i)) then |
284 |
+ |
call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ) |
285 |
+ |
call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect) |
286 |
+ |
call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky) |
287 |
+ |
call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP) |
288 |
+ |
call getElementProperty(atypes, i, "is_GayBerne", i_is_GB) |
289 |
+ |
call getElementProperty(atypes, i, "is_EAM", i_is_EAM) |
290 |
+ |
call getElementProperty(atypes, i, "is_Shape", i_is_Shape) |
291 |
+ |
|
292 |
+ |
|
293 |
+ |
if (haveDefaultCutoffs) then |
294 |
+ |
atypeMaxCutoff(i) = defaultRcut |
295 |
+ |
else |
296 |
+ |
if (i_is_LJ) then |
297 |
+ |
thisRcut = getSigma(i) * 2.5_dp |
298 |
+ |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
299 |
+ |
endif |
300 |
+ |
if (i_is_Elect) then |
301 |
+ |
thisRcut = defaultRcut |
302 |
+ |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
303 |
+ |
endif |
304 |
+ |
if (i_is_Sticky) then |
305 |
+ |
thisRcut = getStickyCut(i) |
306 |
+ |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
307 |
+ |
endif |
308 |
+ |
if (i_is_StickyP) then |
309 |
+ |
thisRcut = getStickyPowerCut(i) |
310 |
+ |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
311 |
+ |
endif |
312 |
+ |
if (i_is_GB) then |
313 |
+ |
thisRcut = getGayBerneCut(i) |
314 |
+ |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
315 |
+ |
endif |
316 |
+ |
if (i_is_EAM) then |
317 |
+ |
thisRcut = getEAMCut(i) |
318 |
+ |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
319 |
+ |
endif |
320 |
+ |
if (i_is_Shape) then |
321 |
+ |
thisRcut = getShapeCut(i) |
322 |
+ |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
323 |
+ |
endif |
324 |
+ |
endif |
325 |
+ |
|
326 |
+ |
|
327 |
+ |
if (atypeMaxCutoff(i).gt.biggestAtypeCutoff) then |
328 |
+ |
biggestAtypeCutoff = atypeMaxCutoff(i) |
329 |
+ |
endif |
330 |
+ |
|
331 |
+ |
endif |
332 |
+ |
enddo |
333 |
+ |
|
334 |
+ |
nGroupTypes = 0 |
335 |
+ |
|
336 |
+ |
istart = 1 |
337 |
+ |
#ifdef IS_MPI |
338 |
+ |
iend = nGroupsInRow |
339 |
+ |
#else |
340 |
+ |
iend = nGroups |
341 |
+ |
#endif |
342 |
+ |
|
343 |
+ |
!! allocate the groupToGtype and gtypeMaxCutoff here. |
344 |
+ |
if(.not.allocated(groupToGtype)) then |
345 |
+ |
allocate(groupToGtype(iend)) |
346 |
+ |
allocate(groupMaxCutoff(iend)) |
347 |
+ |
allocate(gtypeMaxCutoff(iend)) |
348 |
+ |
groupMaxCutoff = 0.0_dp |
349 |
+ |
gtypeMaxCutoff = 0.0_dp |
350 |
+ |
endif |
351 |
+ |
!! first we do a single loop over the cutoff groups to find the |
352 |
+ |
!! largest cutoff for any atypes present in this group. We also |
353 |
+ |
!! create gtypes at this point. |
354 |
+ |
|
355 |
+ |
tol = 1.0d-6 |
356 |
+ |
|
357 |
+ |
do i = istart, iend |
358 |
+ |
n_in_i = groupStartRow(i+1) - groupStartRow(i) |
359 |
+ |
groupMaxCutoff(i) = 0.0_dp |
360 |
+ |
do ia = groupStartRow(i), groupStartRow(i+1)-1 |
361 |
+ |
atom1 = groupListRow(ia) |
362 |
+ |
#ifdef IS_MPI |
363 |
+ |
me_i = atid_row(atom1) |
364 |
+ |
#else |
365 |
+ |
me_i = atid(atom1) |
366 |
+ |
#endif |
367 |
+ |
if (atypeMaxCutoff(me_i).gt.groupMaxCutoff(i)) then |
368 |
+ |
groupMaxCutoff(i)=atypeMaxCutoff(me_i) |
369 |
+ |
endif |
370 |
+ |
enddo |
371 |
+ |
|
372 |
+ |
if (nGroupTypes.eq.0) then |
373 |
+ |
nGroupTypes = nGroupTypes + 1 |
374 |
+ |
gtypeMaxCutoff(nGroupTypes) = groupMaxCutoff(i) |
375 |
+ |
groupToGtype(i) = nGroupTypes |
376 |
+ |
else |
377 |
+ |
GtypeFound = .false. |
378 |
+ |
do g = 1, nGroupTypes |
379 |
+ |
if ( abs(groupMaxCutoff(i) - gtypeMaxCutoff(g)).lt.tol) then |
380 |
+ |
groupToGtype(i) = g |
381 |
+ |
GtypeFound = .true. |
382 |
+ |
endif |
383 |
+ |
enddo |
384 |
+ |
if (.not.GtypeFound) then |
385 |
+ |
nGroupTypes = nGroupTypes + 1 |
386 |
+ |
gtypeMaxCutoff(nGroupTypes) = groupMaxCutoff(i) |
387 |
+ |
groupToGtype(i) = nGroupTypes |
388 |
+ |
endif |
389 |
+ |
endif |
390 |
+ |
enddo |
391 |
+ |
|
392 |
+ |
!! allocate the gtypeCutoffMap here. |
393 |
+ |
allocate(gtypeCutoffMap(nGroupTypes,nGroupTypes)) |
394 |
+ |
!! then we do a double loop over all the group TYPES to find the cutoff |
395 |
+ |
!! map between groups of two types |
396 |
+ |
|
397 |
+ |
do i = 1, nGroupTypes |
398 |
+ |
do j = 1, nGroupTypes |
399 |
+ |
|
400 |
+ |
select case(cutoffPolicy) |
401 |
+ |
case(TRADITIONAL_CUTOFF_POLICY) |
402 |
+ |
thisRcut = maxval(gtypeMaxCutoff) |
403 |
+ |
case(MIX_CUTOFF_POLICY) |
404 |
+ |
thisRcut = 0.5_dp * (gtypeMaxCutoff(i) + gtypeMaxCutoff(j)) |
405 |
+ |
case(MAX_CUTOFF_POLICY) |
406 |
+ |
thisRcut = max(gtypeMaxCutoff(i), gtypeMaxCutoff(j)) |
407 |
+ |
case default |
408 |
+ |
call handleError("createGtypeCutoffMap", "Unknown Cutoff Policy") |
409 |
+ |
return |
410 |
+ |
end select |
411 |
+ |
gtypeCutoffMap(i,j)%rcut = thisRcut |
412 |
+ |
gtypeCutoffMap(i,j)%rcutsq = thisRcut*thisRcut |
413 |
+ |
skin = defaultRlist - defaultRcut |
414 |
+ |
gtypeCutoffMap(i,j)%rlistsq = (thisRcut + skin)**2 |
415 |
+ |
|
416 |
+ |
! sanity check |
417 |
+ |
|
418 |
+ |
if (haveDefaultCutoffs) then |
419 |
+ |
if (abs(gtypeCutoffMap(i,j)%rcut - defaultRcut).gt.0.0001) then |
420 |
+ |
call handleError("createGtypeCutoffMap", "user-specified rCut does not match computed group Cutoff") |
421 |
+ |
endif |
422 |
+ |
endif |
423 |
+ |
enddo |
424 |
+ |
enddo |
425 |
+ |
|
426 |
+ |
haveGtypeCutoffMap = .true. |
427 |
+ |
end subroutine createGtypeCutoffMap |
428 |
+ |
|
429 |
+ |
subroutine setDefaultCutoffs(defRcut, defRsw, defRlist, cutPolicy) |
430 |
+ |
real(kind=dp),intent(in) :: defRcut, defRsw, defRlist |
431 |
+ |
integer, intent(in) :: cutPolicy |
432 |
+ |
|
433 |
+ |
defaultRcut = defRcut |
434 |
+ |
defaultRsw = defRsw |
435 |
+ |
defaultRlist = defRlist |
436 |
+ |
cutoffPolicy = cutPolicy |
437 |
+ |
|
438 |
+ |
haveDefaultCutoffs = .true. |
439 |
+ |
end subroutine setDefaultCutoffs |
440 |
+ |
|
441 |
+ |
subroutine setCutoffPolicy(cutPolicy) |
442 |
+ |
|
443 |
+ |
integer, intent(in) :: cutPolicy |
444 |
+ |
cutoffPolicy = cutPolicy |
445 |
+ |
call createGtypeCutoffMap() |
446 |
+ |
end subroutine setCutoffPolicy |
447 |
+ |
|
448 |
+ |
|
449 |
|
subroutine setSimVariables() |
450 |
|
SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms() |
226 |
– |
SIM_uses_LennardJones = SimUsesLennardJones() |
227 |
– |
SIM_uses_Electrostatics = SimUsesElectrostatics() |
228 |
– |
SIM_uses_Charges = SimUsesCharges() |
229 |
– |
SIM_uses_Dipoles = SimUsesDipoles() |
230 |
– |
SIM_uses_Sticky = SimUsesSticky() |
231 |
– |
SIM_uses_StickyPower = SimUsesStickyPower() |
232 |
– |
SIM_uses_GayBerne = SimUsesGayBerne() |
451 |
|
SIM_uses_EAM = SimUsesEAM() |
234 |
– |
SIM_uses_Shapes = SimUsesShapes() |
235 |
– |
SIM_uses_FLARB = SimUsesFLARB() |
236 |
– |
SIM_uses_RF = SimUsesRF() |
452 |
|
SIM_requires_postpair_calc = SimRequiresPostpairCalc() |
453 |
|
SIM_requires_prepair_calc = SimRequiresPrepairCalc() |
454 |
|
SIM_uses_PBC = SimUsesPBC() |
465 |
|
|
466 |
|
error = 0 |
467 |
|
|
468 |
< |
if (.not. havePropertyMap) then |
468 |
> |
if (.not. haveInteractionHash) then |
469 |
> |
myStatus = 0 |
470 |
> |
call createInteractionHash(myStatus) |
471 |
> |
if (myStatus .ne. 0) then |
472 |
> |
write(default_error, *) 'createInteractionHash failed in doForces!' |
473 |
> |
error = -1 |
474 |
> |
return |
475 |
> |
endif |
476 |
> |
endif |
477 |
|
|
478 |
< |
myStatus = 0 |
479 |
< |
|
480 |
< |
call createPropertyMap(myStatus) |
258 |
< |
|
478 |
> |
if (.not. haveGtypeCutoffMap) then |
479 |
> |
myStatus = 0 |
480 |
> |
call createGtypeCutoffMap(myStatus) |
481 |
|
if (myStatus .ne. 0) then |
482 |
< |
write(default_error, *) 'createPropertyMap failed in doForces!' |
482 |
> |
write(default_error, *) 'createGtypeCutoffMap failed in doForces!' |
483 |
|
error = -1 |
484 |
|
return |
485 |
|
endif |
489 |
|
call setSimVariables() |
490 |
|
endif |
491 |
|
|
492 |
< |
if (.not. haveRlist) then |
493 |
< |
write(default_error, *) 'rList has not been set in doForces!' |
494 |
< |
error = -1 |
495 |
< |
return |
496 |
< |
endif |
492 |
> |
! if (.not. haveRlist) then |
493 |
> |
! write(default_error, *) 'rList has not been set in doForces!' |
494 |
> |
! error = -1 |
495 |
> |
! return |
496 |
> |
! endif |
497 |
|
|
498 |
|
if (.not. haveNeighborList) then |
499 |
|
write(default_error, *) 'neighbor list has not been initialized in doForces!' |
518 |
|
end subroutine doReadyCheck |
519 |
|
|
520 |
|
|
521 |
< |
subroutine init_FF(use_RF_c, thisStat) |
521 |
> |
subroutine init_FF(thisESM, thisStat) |
522 |
|
|
523 |
< |
logical, intent(in) :: use_RF_c |
302 |
< |
|
523 |
> |
integer, intent(in) :: thisESM |
524 |
|
integer, intent(out) :: thisStat |
525 |
|
integer :: my_status, nMatches |
526 |
|
integer, pointer :: MatchList(:) => null() |
529 |
|
!! assume things are copacetic, unless they aren't |
530 |
|
thisStat = 0 |
531 |
|
|
532 |
< |
!! Fortran's version of a cast: |
312 |
< |
FF_uses_RF = use_RF_c |
532 |
> |
electrostaticSummationMethod = thisESM |
533 |
|
|
534 |
|
!! init_FF is called *after* all of the atom types have been |
535 |
|
!! defined in atype_module using the new_atype subroutine. |
538 |
|
!! interactions are used by the force field. |
539 |
|
|
540 |
|
FF_uses_DirectionalAtoms = .false. |
321 |
– |
FF_uses_LennardJones = .false. |
322 |
– |
FF_uses_Electrostatics = .false. |
323 |
– |
FF_uses_Charges = .false. |
541 |
|
FF_uses_Dipoles = .false. |
325 |
– |
FF_uses_Sticky = .false. |
326 |
– |
FF_uses_StickyPower = .false. |
542 |
|
FF_uses_GayBerne = .false. |
543 |
|
FF_uses_EAM = .false. |
329 |
– |
FF_uses_Shapes = .false. |
330 |
– |
FF_uses_FLARB = .false. |
544 |
|
|
545 |
|
call getMatchingElementList(atypes, "is_Directional", .true., & |
546 |
|
nMatches, MatchList) |
547 |
|
if (nMatches .gt. 0) FF_uses_DirectionalAtoms = .true. |
548 |
|
|
336 |
– |
call getMatchingElementList(atypes, "is_LennardJones", .true., & |
337 |
– |
nMatches, MatchList) |
338 |
– |
if (nMatches .gt. 0) FF_uses_LennardJones = .true. |
339 |
– |
|
340 |
– |
call getMatchingElementList(atypes, "is_Electrostatic", .true., & |
341 |
– |
nMatches, MatchList) |
342 |
– |
if (nMatches .gt. 0) then |
343 |
– |
FF_uses_Electrostatics = .true. |
344 |
– |
endif |
345 |
– |
|
346 |
– |
call getMatchingElementList(atypes, "is_Charge", .true., & |
347 |
– |
nMatches, MatchList) |
348 |
– |
if (nMatches .gt. 0) then |
349 |
– |
FF_uses_Charges = .true. |
350 |
– |
FF_uses_Electrostatics = .true. |
351 |
– |
endif |
352 |
– |
|
549 |
|
call getMatchingElementList(atypes, "is_Dipole", .true., & |
550 |
|
nMatches, MatchList) |
551 |
< |
if (nMatches .gt. 0) then |
356 |
< |
FF_uses_Dipoles = .true. |
357 |
< |
FF_uses_Electrostatics = .true. |
358 |
< |
FF_uses_DirectionalAtoms = .true. |
359 |
< |
endif |
360 |
< |
|
361 |
< |
call getMatchingElementList(atypes, "is_Quadrupole", .true., & |
362 |
< |
nMatches, MatchList) |
363 |
< |
if (nMatches .gt. 0) then |
364 |
< |
FF_uses_Quadrupoles = .true. |
365 |
< |
FF_uses_Electrostatics = .true. |
366 |
< |
FF_uses_DirectionalAtoms = .true. |
367 |
< |
endif |
368 |
< |
|
369 |
< |
call getMatchingElementList(atypes, "is_Sticky", .true., nMatches, & |
370 |
< |
MatchList) |
371 |
< |
if (nMatches .gt. 0) then |
372 |
< |
FF_uses_Sticky = .true. |
373 |
< |
FF_uses_DirectionalAtoms = .true. |
374 |
< |
endif |
375 |
< |
|
376 |
< |
call getMatchingElementList(atypes, "is_StickyPower", .true., nMatches, & |
377 |
< |
MatchList) |
378 |
< |
if (nMatches .gt. 0) then |
379 |
< |
FF_uses_StickyPower = .true. |
380 |
< |
FF_uses_DirectionalAtoms = .true. |
381 |
< |
endif |
551 |
> |
if (nMatches .gt. 0) FF_uses_Dipoles = .true. |
552 |
|
|
553 |
|
call getMatchingElementList(atypes, "is_GayBerne", .true., & |
554 |
|
nMatches, MatchList) |
555 |
< |
if (nMatches .gt. 0) then |
386 |
< |
FF_uses_GayBerne = .true. |
387 |
< |
FF_uses_DirectionalAtoms = .true. |
388 |
< |
endif |
555 |
> |
if (nMatches .gt. 0) FF_uses_GayBerne = .true. |
556 |
|
|
557 |
|
call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList) |
558 |
|
if (nMatches .gt. 0) FF_uses_EAM = .true. |
559 |
|
|
393 |
– |
call getMatchingElementList(atypes, "is_Shape", .true., & |
394 |
– |
nMatches, MatchList) |
395 |
– |
if (nMatches .gt. 0) then |
396 |
– |
FF_uses_Shapes = .true. |
397 |
– |
FF_uses_DirectionalAtoms = .true. |
398 |
– |
endif |
560 |
|
|
400 |
– |
call getMatchingElementList(atypes, "is_FLARB", .true., & |
401 |
– |
nMatches, MatchList) |
402 |
– |
if (nMatches .gt. 0) FF_uses_FLARB = .true. |
403 |
– |
|
404 |
– |
!! Assume sanity (for the sake of argument) |
561 |
|
haveSaneForceField = .true. |
562 |
|
|
563 |
< |
!! check to make sure the FF_uses_RF setting makes sense |
563 |
> |
!! check to make sure the reaction field setting makes sense |
564 |
|
|
565 |
< |
if (FF_uses_dipoles) then |
566 |
< |
if (FF_uses_RF) then |
565 |
> |
if (FF_uses_Dipoles) then |
566 |
> |
if (electrostaticSummationMethod == REACTION_FIELD) then |
567 |
|
dielect = getDielect() |
568 |
|
call initialize_rf(dielect) |
569 |
|
endif |
570 |
|
else |
571 |
< |
if (FF_uses_RF) then |
571 |
> |
if (electrostaticSummationMethod == REACTION_FIELD) then |
572 |
|
write(default_error,*) 'Using Reaction Field with no dipoles? Huh?' |
573 |
|
thisStat = -1 |
574 |
|
haveSaneForceField = .false. |
576 |
|
endif |
577 |
|
endif |
578 |
|
|
423 |
– |
!sticky module does not contain check_sticky_FF anymore |
424 |
– |
!if (FF_uses_sticky) then |
425 |
– |
! call check_sticky_FF(my_status) |
426 |
– |
! if (my_status /= 0) then |
427 |
– |
! thisStat = -1 |
428 |
– |
! haveSaneForceField = .false. |
429 |
– |
! return |
430 |
– |
! end if |
431 |
– |
!endif |
432 |
– |
|
579 |
|
if (FF_uses_EAM) then |
580 |
|
call init_EAM_FF(my_status) |
581 |
|
if (my_status /= 0) then |
595 |
|
endif |
596 |
|
endif |
597 |
|
|
452 |
– |
if (FF_uses_GayBerne .and. FF_uses_LennardJones) then |
453 |
– |
endif |
454 |
– |
|
598 |
|
if (.not. haveNeighborList) then |
599 |
|
!! Create neighbor lists |
600 |
|
call expandNeighborList(nLocal, my_status) |
658 |
|
integer :: localError |
659 |
|
integer :: propPack_i, propPack_j |
660 |
|
integer :: loopStart, loopEnd, loop |
661 |
< |
|
661 |
> |
integer :: iHash |
662 |
|
real(kind=dp) :: listSkin = 1.0 |
663 |
|
|
664 |
|
!! initialize local variables |
777 |
|
endif |
778 |
|
|
779 |
|
#ifdef IS_MPI |
780 |
+ |
me_j = atid_col(j) |
781 |
|
call get_interatomic_vector(q_group_Row(:,i), & |
782 |
|
q_group_Col(:,j), d_grp, rgrpsq) |
783 |
|
#else |
784 |
+ |
me_j = atid(j) |
785 |
|
call get_interatomic_vector(q_group(:,i), & |
786 |
|
q_group(:,j), d_grp, rgrpsq) |
787 |
< |
#endif |
787 |
> |
#endif |
788 |
|
|
789 |
< |
if (rgrpsq < rlistsq) then |
789 |
> |
if (rgrpsq < gtypeCutoffMap(groupToGtype(i),groupToGtype(j))%rListsq) then |
790 |
|
if (update_nlist) then |
791 |
|
nlist = nlist + 1 |
792 |
|
|
986 |
|
|
987 |
|
if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then |
988 |
|
|
989 |
< |
if (FF_uses_RF .and. SIM_uses_RF) then |
989 |
> |
if (electrostaticSummationMethod == REACTION_FIELD) then |
990 |
|
|
991 |
|
#ifdef IS_MPI |
992 |
|
call scatter(rf_Row,rf,plan_atom_row_3d) |
1004 |
|
#else |
1005 |
|
me_i = atid(i) |
1006 |
|
#endif |
1007 |
< |
|
1008 |
< |
if (PropertyMap(me_i)%is_Dipole) then |
1007 |
> |
iHash = InteractionHash(me_i,me_j) |
1008 |
> |
|
1009 |
> |
if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then |
1010 |
|
|
1011 |
|
mu_i = getDipoleMoment(me_i) |
1012 |
|
|
1070 |
|
real ( kind = dp ), intent(inout) :: rijsq |
1071 |
|
real ( kind = dp ) :: r |
1072 |
|
real ( kind = dp ), intent(inout) :: d(3) |
927 |
– |
real ( kind = dp ) :: ebalance |
1073 |
|
integer :: me_i, me_j |
1074 |
|
|
1075 |
< |
integer :: iMap |
1075 |
> |
integer :: iHash |
1076 |
|
|
1077 |
|
r = sqrt(rijsq) |
1078 |
|
vpair = 0.0d0 |
1086 |
|
me_j = atid(j) |
1087 |
|
#endif |
1088 |
|
|
1089 |
< |
iMap = InteractionMap(me_i, me_j)%InteractionHash |
1089 |
> |
iHash = InteractionHash(me_i, me_j) |
1090 |
|
|
1091 |
< |
if ( iand(iMap, LJ_PAIR).ne.0 ) then |
1091 |
> |
if ( iand(iHash, LJ_PAIR).ne.0 ) then |
1092 |
|
call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot) |
1093 |
|
endif |
1094 |
|
|
1095 |
< |
if ( iand(iMap, ELECTROSTATIC_PAIR).ne.0 ) then |
1095 |
> |
if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then |
1096 |
|
call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1097 |
|
pot, eFrame, f, t, do_pot) |
1098 |
|
|
1099 |
< |
if (FF_uses_dipoles .and. SIM_uses_dipoles) then |
1100 |
< |
if ( PropertyMap(me_i)%is_Dipole .and. & |
1101 |
< |
PropertyMap(me_j)%is_Dipole) then |
1102 |
< |
if (FF_uses_RF .and. SIM_uses_RF) then |
1103 |
< |
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 |
1099 |
> |
if (electrostaticSummationMethod == REACTION_FIELD) then |
1100 |
> |
|
1101 |
> |
! CHECK ME (RF needs to know about all electrostatic types) |
1102 |
> |
call accumulate_rf(i, j, r, eFrame, sw) |
1103 |
> |
call rf_correct_forces(i, j, d, r, eFrame, sw, f, fpair) |
1104 |
|
endif |
1105 |
+ |
|
1106 |
|
endif |
1107 |
|
|
1108 |
< |
if ( iand(iMap, STICKY_PAIR).ne.0 ) then |
1108 |
> |
if ( iand(iHash, STICKY_PAIR).ne.0 ) then |
1109 |
|
call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1110 |
|
pot, A, f, t, do_pot) |
1111 |
|
endif |
1112 |
|
|
1113 |
< |
if ( iand(iMap, STICKYPOWER_PAIR).ne.0 ) then |
1113 |
> |
if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then |
1114 |
|
call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1115 |
|
pot, A, f, t, do_pot) |
1116 |
|
endif |
1117 |
|
|
1118 |
< |
if ( iand(iMap, GAYBERNE_PAIR).ne.0 ) then |
1118 |
> |
if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then |
1119 |
|
call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1120 |
|
pot, A, f, t, do_pot) |
1121 |
|
endif |
1122 |
|
|
1123 |
< |
if ( iand(iMap, GAYBERNE_LJ).ne.0 ) then |
1124 |
< |
call do_gblj_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1125 |
< |
pot, A, f, t, do_pot) |
1123 |
> |
if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then |
1124 |
> |
! call do_gblj_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1125 |
> |
! pot, A, f, t, do_pot) |
1126 |
|
endif |
1127 |
|
|
1128 |
< |
if ( iand(iMap, EAM_PAIR).ne.0 ) then |
1128 |
> |
if ( iand(iHash, EAM_PAIR).ne.0 ) then |
1129 |
|
call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, & |
1130 |
|
do_pot) |
1131 |
|
endif |
1132 |
|
|
1133 |
< |
if ( iand(iMap, SHAPE_PAIR).ne.0 ) then |
1133 |
> |
if ( iand(iHash, SHAPE_PAIR).ne.0 ) then |
1134 |
|
call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1135 |
|
pot, A, f, t, do_pot) |
1136 |
|
endif |
1137 |
|
|
1138 |
< |
if ( iand(iMap, SHAPE_LJ).ne.0 ) then |
1138 |
> |
if ( iand(iHash, SHAPE_LJ).ne.0 ) then |
1139 |
|
call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1140 |
|
pot, A, f, t, do_pot) |
1141 |
|
endif |
1157 |
|
real ( kind = dp ) :: r, rc |
1158 |
|
real ( kind = dp ), intent(inout) :: d(3), dc(3) |
1159 |
|
|
1160 |
< |
integer :: me_i, me_j, iMap |
1160 |
> |
integer :: me_i, me_j, iHash |
1161 |
|
|
1162 |
+ |
r = sqrt(rijsq) |
1163 |
+ |
|
1164 |
|
#ifdef IS_MPI |
1165 |
|
me_i = atid_row(i) |
1166 |
|
me_j = atid_col(j) |
1169 |
|
me_j = atid(j) |
1170 |
|
#endif |
1171 |
|
|
1172 |
< |
iMap = InteractionMap(me_i, me_j)%InteractionHash |
1172 |
> |
iHash = InteractionHash(me_i, me_j) |
1173 |
|
|
1174 |
< |
if ( iand(iMap, EAM_PAIR).ne.0 ) then |
1174 |
> |
if ( iand(iHash, EAM_PAIR).ne.0 ) then |
1175 |
|
call calc_EAM_prepair_rho(i, j, d, r, rijsq ) |
1176 |
|
endif |
1177 |
|
|
1368 |
|
|
1369 |
|
function FF_UsesDirectionalAtoms() result(doesit) |
1370 |
|
logical :: doesit |
1371 |
< |
doesit = FF_uses_DirectionalAtoms .or. FF_uses_Dipoles .or. & |
1227 |
< |
FF_uses_Quadrupoles .or. FF_uses_Sticky .or. & |
1228 |
< |
FF_uses_StickyPower .or. FF_uses_GayBerne .or. FF_uses_Shapes |
1371 |
> |
doesit = FF_uses_DirectionalAtoms |
1372 |
|
end function FF_UsesDirectionalAtoms |
1373 |
|
|
1374 |
|
function FF_RequiresPrepairCalc() result(doesit) |
1378 |
|
|
1379 |
|
function FF_RequiresPostpairCalc() result(doesit) |
1380 |
|
logical :: doesit |
1381 |
< |
doesit = FF_uses_RF |
1381 |
> |
if (electrostaticSummationMethod == REACTION_FIELD) doesit = .true. |
1382 |
|
end function FF_RequiresPostpairCalc |
1383 |
|
|
1384 |
|
#ifdef PROFILE |