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!! @author Charles F. Vardeman II |
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!! @author Matthew Meineke |
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< |
!! @version $Id: doForces.F90,v 1.19 2005-05-29 21:15:52 chrisfen Exp $, $Date: 2005-05-29 21:15:52 $, $Name: not supported by cvs2svn $, $Revision: 1.19 $ |
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!! @version $Id: doForces.F90,v 1.64 2005-11-01 19:09:23 chrisfen Exp $, $Date: 2005-11-01 19:09:23 $, $Name: not supported by cvs2svn $, $Revision: 1.64 $ |
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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 |
62 |
< |
use gb_pair |
61 |
> |
use gayberne |
62 |
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use shapes |
63 |
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use vector_class |
64 |
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use eam |
72 |
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|
73 |
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#define __FORTRAN90 |
74 |
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#include "UseTheForce/fSwitchingFunction.h" |
75 |
+ |
#include "UseTheForce/fCutoffPolicy.h" |
76 |
+ |
#include "UseTheForce/DarkSide/fInteractionMap.h" |
77 |
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#include "UseTheForce/DarkSide/fElectrostaticSummationMethod.h" |
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|
79 |
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|
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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|
80 |
– |
logical, save :: haveRlist = .false. |
83 |
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logical, save :: haveNeighborList = .false. |
84 |
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logical, save :: haveSIMvariables = .false. |
83 |
– |
logical, save :: havePropertyMap = .false. |
85 |
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logical, save :: haveSaneForceField = .false. |
86 |
+ |
logical, save :: haveInteractionHash = .false. |
87 |
+ |
logical, save :: haveGtypeCutoffMap = .false. |
88 |
+ |
logical, save :: haveDefaultCutoffs = .false. |
89 |
+ |
logical, save :: haveRlist = .false. |
90 |
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|
91 |
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logical, save :: FF_uses_DirectionalAtoms |
87 |
– |
logical, save :: FF_uses_LennardJones |
88 |
– |
logical, save :: FF_uses_Electrostatics |
89 |
– |
logical, save :: FF_uses_Charges |
92 |
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logical, save :: FF_uses_Dipoles |
91 |
– |
logical, save :: FF_uses_Quadrupoles |
92 |
– |
logical, save :: FF_uses_Sticky |
93 |
– |
logical, save :: FF_uses_StickyPower |
93 |
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logical, save :: FF_uses_GayBerne |
94 |
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logical, save :: FF_uses_EAM |
96 |
– |
logical, save :: FF_uses_Shapes |
97 |
– |
logical, save :: FF_uses_FLARB |
98 |
– |
logical, save :: FF_uses_RF |
95 |
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|
96 |
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logical, save :: SIM_uses_DirectionalAtoms |
101 |
– |
logical, save :: SIM_uses_LennardJones |
102 |
– |
logical, save :: SIM_uses_Electrostatics |
103 |
– |
logical, save :: SIM_uses_Charges |
104 |
– |
logical, save :: SIM_uses_Dipoles |
105 |
– |
logical, save :: SIM_uses_Quadrupoles |
106 |
– |
logical, save :: SIM_uses_Sticky |
107 |
– |
logical, save :: SIM_uses_StickyPower |
108 |
– |
logical, save :: SIM_uses_GayBerne |
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logical, save :: SIM_uses_EAM |
110 |
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logical, save :: SIM_uses_Shapes |
111 |
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logical, save :: SIM_uses_FLARB |
112 |
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logical, save :: SIM_uses_RF |
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logical, save :: SIM_requires_postpair_calc |
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logical, save :: SIM_requires_prepair_calc |
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logical, save :: SIM_uses_PBC |
116 |
– |
logical, save :: SIM_uses_molecular_cutoffs |
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|
102 |
< |
real(kind=dp), save :: rlist, rlistsq |
102 |
> |
integer, save :: electrostaticSummationMethod |
103 |
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|
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public :: init_FF |
105 |
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public :: setDefaultCutoffs |
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public :: do_force_loop |
107 |
< |
public :: setRlistDF |
107 |
> |
public :: createInteractionHash |
108 |
> |
public :: createGtypeCutoffMap |
109 |
> |
public :: getStickyCut |
110 |
> |
public :: getStickyPowerCut |
111 |
> |
public :: getGayBerneCut |
112 |
> |
public :: getEAMCut |
113 |
> |
public :: getShapeCut |
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|
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#ifdef PROFILE |
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public :: getforcetime |
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real :: forceTimeInitial, forceTimeFinal |
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integer :: nLoops |
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#endif |
121 |
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|
122 |
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!! Variables for cutoff mapping and interaction mapping |
123 |
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! Bit hash to determine pair-pair interactions. |
124 |
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integer, dimension(:,:), allocatable :: InteractionHash |
125 |
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real(kind=dp), dimension(:), allocatable :: atypeMaxCutoff |
126 |
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real(kind=dp), dimension(:), allocatable, target :: groupMaxCutoffRow |
127 |
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real(kind=dp), dimension(:), pointer :: groupMaxCutoffCol |
128 |
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|
129 |
< |
type :: Properties |
130 |
< |
logical :: is_Directional = .false. |
133 |
< |
logical :: is_LennardJones = .false. |
134 |
< |
logical :: is_Electrostatic = .false. |
135 |
< |
logical :: is_Charge = .false. |
136 |
< |
logical :: is_Dipole = .false. |
137 |
< |
logical :: is_Quadrupole = .false. |
138 |
< |
logical :: is_Sticky = .false. |
139 |
< |
logical :: is_StickyPower = .false. |
140 |
< |
logical :: is_GayBerne = .false. |
141 |
< |
logical :: is_EAM = .false. |
142 |
< |
logical :: is_Shape = .false. |
143 |
< |
logical :: is_FLARB = .false. |
144 |
< |
end type Properties |
129 |
> |
integer, dimension(:), allocatable, target :: groupToGtypeRow |
130 |
> |
integer, dimension(:), pointer :: groupToGtypeCol => null() |
131 |
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|
132 |
< |
type(Properties), dimension(:),allocatable :: PropertyMap |
132 |
> |
real(kind=dp), dimension(:), allocatable,target :: gtypeMaxCutoffRow |
133 |
> |
real(kind=dp), dimension(:), pointer :: gtypeMaxCutoffCol |
134 |
> |
type ::gtypeCutoffs |
135 |
> |
real(kind=dp) :: rcut |
136 |
> |
real(kind=dp) :: rcutsq |
137 |
> |
real(kind=dp) :: rlistsq |
138 |
> |
end type gtypeCutoffs |
139 |
> |
type(gtypeCutoffs), dimension(:,:), allocatable :: gtypeCutoffMap |
140 |
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|
141 |
+ |
integer, save :: cutoffPolicy = TRADITIONAL_CUTOFF_POLICY |
142 |
+ |
real(kind=dp),save :: defaultRcut, defaultRsw, defaultRlist |
143 |
+ |
real(kind=dp),save :: listSkin |
144 |
+ |
|
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contains |
146 |
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|
147 |
< |
subroutine setRlistDF( this_rlist ) |
151 |
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|
152 |
< |
real(kind=dp) :: this_rlist |
153 |
< |
|
154 |
< |
rlist = this_rlist |
155 |
< |
rlistsq = rlist * rlist |
156 |
< |
|
157 |
< |
haveRlist = .true. |
158 |
< |
|
159 |
< |
end subroutine setRlistDF |
160 |
< |
|
161 |
< |
subroutine createPropertyMap(status) |
147 |
> |
subroutine createInteractionHash(status) |
148 |
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integer :: nAtypes |
149 |
< |
integer :: status |
149 |
> |
integer, intent(out) :: status |
150 |
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integer :: i |
151 |
< |
logical :: thisProperty |
152 |
< |
real (kind=DP) :: thisDPproperty |
151 |
> |
integer :: j |
152 |
> |
integer :: iHash |
153 |
> |
!! Test Types |
154 |
> |
logical :: i_is_LJ |
155 |
> |
logical :: i_is_Elect |
156 |
> |
logical :: i_is_Sticky |
157 |
> |
logical :: i_is_StickyP |
158 |
> |
logical :: i_is_GB |
159 |
> |
logical :: i_is_EAM |
160 |
> |
logical :: i_is_Shape |
161 |
> |
logical :: j_is_LJ |
162 |
> |
logical :: j_is_Elect |
163 |
> |
logical :: j_is_Sticky |
164 |
> |
logical :: j_is_StickyP |
165 |
> |
logical :: j_is_GB |
166 |
> |
logical :: j_is_EAM |
167 |
> |
logical :: j_is_Shape |
168 |
> |
real(kind=dp) :: myRcut |
169 |
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|
170 |
< |
status = 0 |
170 |
> |
status = 0 |
171 |
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|
172 |
+ |
if (.not. associated(atypes)) then |
173 |
+ |
call handleError("atype", "atypes was not present before call of createInteractionHash!") |
174 |
+ |
status = -1 |
175 |
+ |
return |
176 |
+ |
endif |
177 |
+ |
|
178 |
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nAtypes = getSize(atypes) |
179 |
< |
|
179 |
> |
|
180 |
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if (nAtypes == 0) then |
181 |
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status = -1 |
182 |
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return |
183 |
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end if |
184 |
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|
185 |
< |
if (.not. allocated(PropertyMap)) then |
186 |
< |
allocate(PropertyMap(nAtypes)) |
185 |
> |
if (.not. allocated(InteractionHash)) then |
186 |
> |
allocate(InteractionHash(nAtypes,nAtypes)) |
187 |
> |
else |
188 |
> |
deallocate(InteractionHash) |
189 |
> |
allocate(InteractionHash(nAtypes,nAtypes)) |
190 |
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endif |
191 |
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|
192 |
< |
do i = 1, nAtypes |
193 |
< |
call getElementProperty(atypes, i, "is_Directional", thisProperty) |
194 |
< |
PropertyMap(i)%is_Directional = thisProperty |
195 |
< |
|
196 |
< |
call getElementProperty(atypes, i, "is_LennardJones", thisProperty) |
197 |
< |
PropertyMap(i)%is_LennardJones = thisProperty |
192 |
> |
if (.not. allocated(atypeMaxCutoff)) then |
193 |
> |
allocate(atypeMaxCutoff(nAtypes)) |
194 |
> |
else |
195 |
> |
deallocate(atypeMaxCutoff) |
196 |
> |
allocate(atypeMaxCutoff(nAtypes)) |
197 |
> |
endif |
198 |
> |
|
199 |
> |
do i = 1, nAtypes |
200 |
> |
call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ) |
201 |
> |
call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect) |
202 |
> |
call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky) |
203 |
> |
call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP) |
204 |
> |
call getElementProperty(atypes, i, "is_GayBerne", i_is_GB) |
205 |
> |
call getElementProperty(atypes, i, "is_EAM", i_is_EAM) |
206 |
> |
call getElementProperty(atypes, i, "is_Shape", i_is_Shape) |
207 |
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|
208 |
< |
call getElementProperty(atypes, i, "is_Electrostatic", thisProperty) |
189 |
< |
PropertyMap(i)%is_Electrostatic = thisProperty |
208 |
> |
do j = i, nAtypes |
209 |
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|
210 |
< |
call getElementProperty(atypes, i, "is_Charge", thisProperty) |
211 |
< |
PropertyMap(i)%is_Charge = thisProperty |
210 |
> |
iHash = 0 |
211 |
> |
myRcut = 0.0_dp |
212 |
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|
213 |
< |
call getElementProperty(atypes, i, "is_Dipole", thisProperty) |
214 |
< |
PropertyMap(i)%is_Dipole = thisProperty |
213 |
> |
call getElementProperty(atypes, j, "is_LennardJones", j_is_LJ) |
214 |
> |
call getElementProperty(atypes, j, "is_Electrostatic", j_is_Elect) |
215 |
> |
call getElementProperty(atypes, j, "is_Sticky", j_is_Sticky) |
216 |
> |
call getElementProperty(atypes, j, "is_StickyPower", j_is_StickyP) |
217 |
> |
call getElementProperty(atypes, j, "is_GayBerne", j_is_GB) |
218 |
> |
call getElementProperty(atypes, j, "is_EAM", j_is_EAM) |
219 |
> |
call getElementProperty(atypes, j, "is_Shape", j_is_Shape) |
220 |
|
|
221 |
< |
call getElementProperty(atypes, i, "is_Quadrupole", thisProperty) |
222 |
< |
PropertyMap(i)%is_Quadrupole = thisProperty |
221 |
> |
if (i_is_LJ .and. j_is_LJ) then |
222 |
> |
iHash = ior(iHash, LJ_PAIR) |
223 |
> |
endif |
224 |
> |
|
225 |
> |
if (i_is_Elect .and. j_is_Elect) then |
226 |
> |
iHash = ior(iHash, ELECTROSTATIC_PAIR) |
227 |
> |
endif |
228 |
> |
|
229 |
> |
if (i_is_Sticky .and. j_is_Sticky) then |
230 |
> |
iHash = ior(iHash, STICKY_PAIR) |
231 |
> |
endif |
232 |
|
|
233 |
< |
call getElementProperty(atypes, i, "is_Sticky", thisProperty) |
234 |
< |
PropertyMap(i)%is_Sticky = thisProperty |
235 |
< |
|
203 |
< |
call getElementProperty(atypes, i, "is_StickyPower", thisProperty) |
204 |
< |
PropertyMap(i)%is_StickyPower = thisProperty |
233 |
> |
if (i_is_StickyP .and. j_is_StickyP) then |
234 |
> |
iHash = ior(iHash, STICKYPOWER_PAIR) |
235 |
> |
endif |
236 |
|
|
237 |
< |
call getElementProperty(atypes, i, "is_GayBerne", thisProperty) |
238 |
< |
PropertyMap(i)%is_GayBerne = thisProperty |
237 |
> |
if (i_is_EAM .and. j_is_EAM) then |
238 |
> |
iHash = ior(iHash, EAM_PAIR) |
239 |
> |
endif |
240 |
|
|
241 |
< |
call getElementProperty(atypes, i, "is_EAM", thisProperty) |
242 |
< |
PropertyMap(i)%is_EAM = thisProperty |
241 |
> |
if (i_is_GB .and. j_is_GB) iHash = ior(iHash, GAYBERNE_PAIR) |
242 |
> |
if (i_is_GB .and. j_is_LJ) iHash = ior(iHash, GAYBERNE_LJ) |
243 |
> |
if (i_is_LJ .and. j_is_GB) iHash = ior(iHash, GAYBERNE_LJ) |
244 |
|
|
245 |
< |
call getElementProperty(atypes, i, "is_Shape", thisProperty) |
246 |
< |
PropertyMap(i)%is_Shape = thisProperty |
245 |
> |
if (i_is_Shape .and. j_is_Shape) iHash = ior(iHash, SHAPE_PAIR) |
246 |
> |
if (i_is_Shape .and. j_is_LJ) iHash = ior(iHash, SHAPE_LJ) |
247 |
> |
if (i_is_LJ .and. j_is_Shape) iHash = ior(iHash, SHAPE_LJ) |
248 |
|
|
249 |
< |
call getElementProperty(atypes, i, "is_FLARB", thisProperty) |
250 |
< |
PropertyMap(i)%is_FLARB = thisProperty |
249 |
> |
|
250 |
> |
InteractionHash(i,j) = iHash |
251 |
> |
InteractionHash(j,i) = iHash |
252 |
> |
|
253 |
> |
end do |
254 |
> |
|
255 |
|
end do |
256 |
|
|
257 |
< |
havePropertyMap = .true. |
257 |
> |
haveInteractionHash = .true. |
258 |
> |
end subroutine createInteractionHash |
259 |
|
|
260 |
< |
end subroutine createPropertyMap |
260 |
> |
subroutine createGtypeCutoffMap(stat) |
261 |
> |
|
262 |
> |
integer, intent(out), optional :: stat |
263 |
> |
logical :: i_is_LJ |
264 |
> |
logical :: i_is_Elect |
265 |
> |
logical :: i_is_Sticky |
266 |
> |
logical :: i_is_StickyP |
267 |
> |
logical :: i_is_GB |
268 |
> |
logical :: i_is_EAM |
269 |
> |
logical :: i_is_Shape |
270 |
> |
logical :: GtypeFound |
271 |
> |
|
272 |
> |
integer :: myStatus, nAtypes, i, j, istart, iend, jstart, jend |
273 |
> |
integer :: n_in_i, me_i, ia, g, atom1, ja, n_in_j,me_j |
274 |
> |
integer :: nGroupsInRow |
275 |
> |
integer :: nGroupsInCol |
276 |
> |
integer :: nGroupTypesRow,nGroupTypesCol |
277 |
> |
real(kind=dp):: thisSigma, bigSigma, thisRcut, tradRcut, tol, skin |
278 |
> |
real(kind=dp) :: biggestAtypeCutoff |
279 |
> |
|
280 |
> |
stat = 0 |
281 |
> |
if (.not. haveInteractionHash) then |
282 |
> |
call createInteractionHash(myStatus) |
283 |
> |
if (myStatus .ne. 0) then |
284 |
> |
write(default_error, *) 'createInteractionHash failed in doForces!' |
285 |
> |
stat = -1 |
286 |
> |
return |
287 |
> |
endif |
288 |
> |
endif |
289 |
> |
#ifdef IS_MPI |
290 |
> |
nGroupsInRow = getNgroupsInRow(plan_group_row) |
291 |
> |
nGroupsInCol = getNgroupsInCol(plan_group_col) |
292 |
> |
#endif |
293 |
> |
nAtypes = getSize(atypes) |
294 |
> |
! Set all of the initial cutoffs to zero. |
295 |
> |
atypeMaxCutoff = 0.0_dp |
296 |
> |
do i = 1, nAtypes |
297 |
> |
if (SimHasAtype(i)) then |
298 |
> |
call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ) |
299 |
> |
call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect) |
300 |
> |
call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky) |
301 |
> |
call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP) |
302 |
> |
call getElementProperty(atypes, i, "is_GayBerne", i_is_GB) |
303 |
> |
call getElementProperty(atypes, i, "is_EAM", i_is_EAM) |
304 |
> |
call getElementProperty(atypes, i, "is_Shape", i_is_Shape) |
305 |
> |
|
306 |
> |
|
307 |
> |
if (haveDefaultCutoffs) then |
308 |
> |
atypeMaxCutoff(i) = defaultRcut |
309 |
> |
else |
310 |
> |
if (i_is_LJ) then |
311 |
> |
thisRcut = getSigma(i) * 2.5_dp |
312 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
313 |
> |
endif |
314 |
> |
if (i_is_Elect) then |
315 |
> |
thisRcut = defaultRcut |
316 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
317 |
> |
endif |
318 |
> |
if (i_is_Sticky) then |
319 |
> |
thisRcut = getStickyCut(i) |
320 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
321 |
> |
endif |
322 |
> |
if (i_is_StickyP) then |
323 |
> |
thisRcut = getStickyPowerCut(i) |
324 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
325 |
> |
endif |
326 |
> |
if (i_is_GB) then |
327 |
> |
thisRcut = getGayBerneCut(i) |
328 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
329 |
> |
endif |
330 |
> |
if (i_is_EAM) then |
331 |
> |
thisRcut = getEAMCut(i) |
332 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
333 |
> |
endif |
334 |
> |
if (i_is_Shape) then |
335 |
> |
thisRcut = getShapeCut(i) |
336 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
337 |
> |
endif |
338 |
> |
endif |
339 |
> |
|
340 |
> |
|
341 |
> |
if (atypeMaxCutoff(i).gt.biggestAtypeCutoff) then |
342 |
> |
biggestAtypeCutoff = atypeMaxCutoff(i) |
343 |
> |
endif |
344 |
|
|
345 |
+ |
endif |
346 |
+ |
enddo |
347 |
+ |
|
348 |
+ |
|
349 |
+ |
|
350 |
+ |
istart = 1 |
351 |
+ |
jstart = 1 |
352 |
+ |
#ifdef IS_MPI |
353 |
+ |
iend = nGroupsInRow |
354 |
+ |
jend = nGroupsInCol |
355 |
+ |
#else |
356 |
+ |
iend = nGroups |
357 |
+ |
jend = nGroups |
358 |
+ |
#endif |
359 |
+ |
|
360 |
+ |
!! allocate the groupToGtype and gtypeMaxCutoff here. |
361 |
+ |
if(.not.allocated(groupToGtypeRow)) then |
362 |
+ |
! allocate(groupToGtype(iend)) |
363 |
+ |
allocate(groupToGtypeRow(iend)) |
364 |
+ |
else |
365 |
+ |
deallocate(groupToGtypeRow) |
366 |
+ |
allocate(groupToGtypeRow(iend)) |
367 |
+ |
endif |
368 |
+ |
if(.not.allocated(groupMaxCutoffRow)) then |
369 |
+ |
allocate(groupMaxCutoffRow(iend)) |
370 |
+ |
else |
371 |
+ |
deallocate(groupMaxCutoffRow) |
372 |
+ |
allocate(groupMaxCutoffRow(iend)) |
373 |
+ |
end if |
374 |
+ |
|
375 |
+ |
if(.not.allocated(gtypeMaxCutoffRow)) then |
376 |
+ |
allocate(gtypeMaxCutoffRow(iend)) |
377 |
+ |
else |
378 |
+ |
deallocate(gtypeMaxCutoffRow) |
379 |
+ |
allocate(gtypeMaxCutoffRow(iend)) |
380 |
+ |
endif |
381 |
+ |
|
382 |
+ |
|
383 |
+ |
#ifdef IS_MPI |
384 |
+ |
! We only allocate new storage if we are in MPI because Ncol /= Nrow |
385 |
+ |
if(.not.associated(groupToGtypeCol)) then |
386 |
+ |
allocate(groupToGtypeCol(jend)) |
387 |
+ |
else |
388 |
+ |
deallocate(groupToGtypeCol) |
389 |
+ |
allocate(groupToGtypeCol(jend)) |
390 |
+ |
end if |
391 |
+ |
|
392 |
+ |
if(.not.associated(groupToGtypeCol)) then |
393 |
+ |
allocate(groupToGtypeCol(jend)) |
394 |
+ |
else |
395 |
+ |
deallocate(groupToGtypeCol) |
396 |
+ |
allocate(groupToGtypeCol(jend)) |
397 |
+ |
end if |
398 |
+ |
if(.not.associated(gtypeMaxCutoffCol)) then |
399 |
+ |
allocate(gtypeMaxCutoffCol(jend)) |
400 |
+ |
else |
401 |
+ |
deallocate(gtypeMaxCutoffCol) |
402 |
+ |
allocate(gtypeMaxCutoffCol(jend)) |
403 |
+ |
end if |
404 |
+ |
|
405 |
+ |
groupMaxCutoffCol = 0.0_dp |
406 |
+ |
gtypeMaxCutoffCol = 0.0_dp |
407 |
+ |
|
408 |
+ |
#endif |
409 |
+ |
groupMaxCutoffRow = 0.0_dp |
410 |
+ |
gtypeMaxCutoffRow = 0.0_dp |
411 |
+ |
|
412 |
+ |
|
413 |
+ |
!! first we do a single loop over the cutoff groups to find the |
414 |
+ |
!! largest cutoff for any atypes present in this group. We also |
415 |
+ |
!! create gtypes at this point. |
416 |
+ |
|
417 |
+ |
tol = 1.0d-6 |
418 |
+ |
nGroupTypesRow = 0 |
419 |
+ |
|
420 |
+ |
do i = istart, iend |
421 |
+ |
n_in_i = groupStartRow(i+1) - groupStartRow(i) |
422 |
+ |
groupMaxCutoffRow(i) = 0.0_dp |
423 |
+ |
do ia = groupStartRow(i), groupStartRow(i+1)-1 |
424 |
+ |
atom1 = groupListRow(ia) |
425 |
+ |
#ifdef IS_MPI |
426 |
+ |
me_i = atid_row(atom1) |
427 |
+ |
#else |
428 |
+ |
me_i = atid(atom1) |
429 |
+ |
#endif |
430 |
+ |
if (atypeMaxCutoff(me_i).gt.groupMaxCutoffRow(i)) then |
431 |
+ |
groupMaxCutoffRow(i)=atypeMaxCutoff(me_i) |
432 |
+ |
endif |
433 |
+ |
enddo |
434 |
+ |
|
435 |
+ |
if (nGroupTypesRow.eq.0) then |
436 |
+ |
nGroupTypesRow = nGroupTypesRow + 1 |
437 |
+ |
gtypeMaxCutoffRow(nGroupTypesRow) = groupMaxCutoffRow(i) |
438 |
+ |
groupToGtypeRow(i) = nGroupTypesRow |
439 |
+ |
else |
440 |
+ |
GtypeFound = .false. |
441 |
+ |
do g = 1, nGroupTypesRow |
442 |
+ |
if ( abs(groupMaxCutoffRow(i) - gtypeMaxCutoffRow(g)).lt.tol) then |
443 |
+ |
groupToGtypeRow(i) = g |
444 |
+ |
GtypeFound = .true. |
445 |
+ |
endif |
446 |
+ |
enddo |
447 |
+ |
if (.not.GtypeFound) then |
448 |
+ |
nGroupTypesRow = nGroupTypesRow + 1 |
449 |
+ |
gtypeMaxCutoffRow(nGroupTypesRow) = groupMaxCutoffRow(i) |
450 |
+ |
groupToGtypeRow(i) = nGroupTypesRow |
451 |
+ |
endif |
452 |
+ |
endif |
453 |
+ |
enddo |
454 |
+ |
|
455 |
+ |
#ifdef IS_MPI |
456 |
+ |
do j = jstart, jend |
457 |
+ |
n_in_j = groupStartCol(j+1) - groupStartCol(j) |
458 |
+ |
groupMaxCutoffCol(j) = 0.0_dp |
459 |
+ |
do ja = groupStartCol(j), groupStartCol(j+1)-1 |
460 |
+ |
atom1 = groupListCol(ja) |
461 |
+ |
|
462 |
+ |
me_j = atid_col(atom1) |
463 |
+ |
|
464 |
+ |
if (atypeMaxCutoff(me_j).gt.groupMaxCutoffCol(j)) then |
465 |
+ |
groupMaxCutoffCol(j)=atypeMaxCutoff(me_j) |
466 |
+ |
endif |
467 |
+ |
enddo |
468 |
+ |
|
469 |
+ |
if (nGroupTypesCol.eq.0) then |
470 |
+ |
nGroupTypesCol = nGroupTypesCol + 1 |
471 |
+ |
gtypeMaxCutoffCol(nGroupTypesCol) = groupMaxCutoffCol(j) |
472 |
+ |
groupToGtypeCol(j) = nGroupTypesCol |
473 |
+ |
else |
474 |
+ |
GtypeFound = .false. |
475 |
+ |
do g = 1, nGroupTypesCol |
476 |
+ |
if ( abs(groupMaxCutoffCol(j) - gtypeMaxCutoffCol(g)).lt.tol) then |
477 |
+ |
groupToGtypeCol(j) = g |
478 |
+ |
GtypeFound = .true. |
479 |
+ |
endif |
480 |
+ |
enddo |
481 |
+ |
if (.not.GtypeFound) then |
482 |
+ |
nGroupTypesCol = nGroupTypesCol + 1 |
483 |
+ |
gtypeMaxCutoffCol(nGroupTypesCol) = groupMaxCutoffCol(j) |
484 |
+ |
groupToGtypeCol(j) = nGroupTypesCol |
485 |
+ |
endif |
486 |
+ |
endif |
487 |
+ |
enddo |
488 |
+ |
|
489 |
+ |
#else |
490 |
+ |
! Set pointers to information we just found |
491 |
+ |
nGroupTypesCol = nGroupTypesRow |
492 |
+ |
groupToGtypeCol => groupToGtypeRow |
493 |
+ |
gtypeMaxCutoffCol => gtypeMaxCutoffRow |
494 |
+ |
groupMaxCutoffCol => groupMaxCutoffRow |
495 |
+ |
#endif |
496 |
+ |
|
497 |
+ |
|
498 |
+ |
|
499 |
+ |
|
500 |
+ |
|
501 |
+ |
!! allocate the gtypeCutoffMap here. |
502 |
+ |
allocate(gtypeCutoffMap(nGroupTypesRow,nGroupTypesCol)) |
503 |
+ |
!! then we do a double loop over all the group TYPES to find the cutoff |
504 |
+ |
!! map between groups of two types |
505 |
+ |
tradRcut = max(maxval(gtypeMaxCutoffRow),maxval(gtypeMaxCutoffCol)) |
506 |
+ |
|
507 |
+ |
do i = 1, nGroupTypesRow |
508 |
+ |
do j = 1, nGroupTypesCol |
509 |
+ |
|
510 |
+ |
select case(cutoffPolicy) |
511 |
+ |
case(TRADITIONAL_CUTOFF_POLICY) |
512 |
+ |
thisRcut = tradRcut |
513 |
+ |
case(MIX_CUTOFF_POLICY) |
514 |
+ |
thisRcut = 0.5_dp * (gtypeMaxCutoffRow(i) + gtypeMaxCutoffCol(j)) |
515 |
+ |
case(MAX_CUTOFF_POLICY) |
516 |
+ |
thisRcut = max(gtypeMaxCutoffRow(i), gtypeMaxCutoffCol(j)) |
517 |
+ |
case default |
518 |
+ |
call handleError("createGtypeCutoffMap", "Unknown Cutoff Policy") |
519 |
+ |
return |
520 |
+ |
end select |
521 |
+ |
gtypeCutoffMap(i,j)%rcut = thisRcut |
522 |
+ |
gtypeCutoffMap(i,j)%rcutsq = thisRcut*thisRcut |
523 |
+ |
skin = defaultRlist - defaultRcut |
524 |
+ |
listSkin = skin ! set neighbor list skin thickness |
525 |
+ |
gtypeCutoffMap(i,j)%rlistsq = (thisRcut + skin)**2 |
526 |
+ |
|
527 |
+ |
! sanity check |
528 |
+ |
|
529 |
+ |
if (haveDefaultCutoffs) then |
530 |
+ |
if (abs(gtypeCutoffMap(i,j)%rcut - defaultRcut).gt.0.0001) then |
531 |
+ |
call handleError("createGtypeCutoffMap", "user-specified rCut does not match computed group Cutoff") |
532 |
+ |
endif |
533 |
+ |
endif |
534 |
+ |
enddo |
535 |
+ |
enddo |
536 |
+ |
if(allocated(gtypeMaxCutoffRow)) deallocate(gtypeMaxCutoffRow) |
537 |
+ |
if(allocated(groupMaxCutoffRow)) deallocate(groupMaxCutoffRow) |
538 |
+ |
if(allocated(atypeMaxCutoff)) deallocate(atypeMaxCutoff) |
539 |
+ |
#ifdef IS_MPI |
540 |
+ |
if(associated(groupMaxCutoffCol)) deallocate(groupMaxCutoffCol) |
541 |
+ |
if(associated(gtypeMaxCutoffCol)) deallocate(gtypeMaxCutoffCol) |
542 |
+ |
#endif |
543 |
+ |
groupMaxCutoffCol => null() |
544 |
+ |
gtypeMaxCutoffCol => null() |
545 |
+ |
|
546 |
+ |
haveGtypeCutoffMap = .true. |
547 |
+ |
end subroutine createGtypeCutoffMap |
548 |
+ |
|
549 |
+ |
subroutine setDefaultCutoffs(defRcut, defRsw, defRlist, cutPolicy) |
550 |
+ |
real(kind=dp),intent(in) :: defRcut, defRsw, defRlist |
551 |
+ |
integer, intent(in) :: cutPolicy |
552 |
+ |
|
553 |
+ |
defaultRcut = defRcut |
554 |
+ |
defaultRsw = defRsw |
555 |
+ |
defaultRlist = defRlist |
556 |
+ |
cutoffPolicy = cutPolicy |
557 |
+ |
|
558 |
+ |
haveDefaultCutoffs = .true. |
559 |
+ |
end subroutine setDefaultCutoffs |
560 |
+ |
|
561 |
+ |
subroutine setCutoffPolicy(cutPolicy) |
562 |
+ |
|
563 |
+ |
integer, intent(in) :: cutPolicy |
564 |
+ |
cutoffPolicy = cutPolicy |
565 |
+ |
call createGtypeCutoffMap() |
566 |
+ |
end subroutine setCutoffPolicy |
567 |
+ |
|
568 |
+ |
|
569 |
|
subroutine setSimVariables() |
570 |
|
SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms() |
225 |
– |
SIM_uses_LennardJones = SimUsesLennardJones() |
226 |
– |
SIM_uses_Electrostatics = SimUsesElectrostatics() |
227 |
– |
SIM_uses_Charges = SimUsesCharges() |
228 |
– |
SIM_uses_Dipoles = SimUsesDipoles() |
229 |
– |
SIM_uses_Sticky = SimUsesSticky() |
230 |
– |
SIM_uses_StickyPower = SimUsesStickyPower() |
231 |
– |
SIM_uses_GayBerne = SimUsesGayBerne() |
571 |
|
SIM_uses_EAM = SimUsesEAM() |
233 |
– |
SIM_uses_Shapes = SimUsesShapes() |
234 |
– |
SIM_uses_FLARB = SimUsesFLARB() |
235 |
– |
SIM_uses_RF = SimUsesRF() |
572 |
|
SIM_requires_postpair_calc = SimRequiresPostpairCalc() |
573 |
|
SIM_requires_prepair_calc = SimRequiresPrepairCalc() |
574 |
|
SIM_uses_PBC = SimUsesPBC() |
585 |
|
|
586 |
|
error = 0 |
587 |
|
|
588 |
< |
if (.not. havePropertyMap) then |
588 |
> |
if (.not. haveInteractionHash) then |
589 |
> |
myStatus = 0 |
590 |
> |
call createInteractionHash(myStatus) |
591 |
> |
if (myStatus .ne. 0) then |
592 |
> |
write(default_error, *) 'createInteractionHash failed in doForces!' |
593 |
> |
error = -1 |
594 |
> |
return |
595 |
> |
endif |
596 |
> |
endif |
597 |
|
|
598 |
< |
myStatus = 0 |
599 |
< |
|
600 |
< |
call createPropertyMap(myStatus) |
257 |
< |
|
598 |
> |
if (.not. haveGtypeCutoffMap) then |
599 |
> |
myStatus = 0 |
600 |
> |
call createGtypeCutoffMap(myStatus) |
601 |
|
if (myStatus .ne. 0) then |
602 |
< |
write(default_error, *) 'createPropertyMap failed in doForces!' |
602 |
> |
write(default_error, *) 'createGtypeCutoffMap failed in doForces!' |
603 |
|
error = -1 |
604 |
|
return |
605 |
|
endif |
609 |
|
call setSimVariables() |
610 |
|
endif |
611 |
|
|
612 |
< |
if (.not. haveRlist) then |
613 |
< |
write(default_error, *) 'rList has not been set in doForces!' |
614 |
< |
error = -1 |
615 |
< |
return |
616 |
< |
endif |
612 |
> |
! if (.not. haveRlist) then |
613 |
> |
! write(default_error, *) 'rList has not been set in doForces!' |
614 |
> |
! error = -1 |
615 |
> |
! return |
616 |
> |
! endif |
617 |
|
|
618 |
|
if (.not. haveNeighborList) then |
619 |
|
write(default_error, *) 'neighbor list has not been initialized in doForces!' |
638 |
|
end subroutine doReadyCheck |
639 |
|
|
640 |
|
|
641 |
< |
subroutine init_FF(use_RF_c, thisStat) |
641 |
> |
subroutine init_FF(thisESM, thisStat) |
642 |
|
|
643 |
< |
logical, intent(in) :: use_RF_c |
301 |
< |
|
643 |
> |
integer, intent(in) :: thisESM |
644 |
|
integer, intent(out) :: thisStat |
645 |
|
integer :: my_status, nMatches |
646 |
|
integer, pointer :: MatchList(:) => null() |
305 |
– |
real(kind=dp) :: rcut, rrf, rt, dielect |
647 |
|
|
648 |
|
!! assume things are copacetic, unless they aren't |
649 |
|
thisStat = 0 |
650 |
|
|
651 |
< |
!! Fortran's version of a cast: |
311 |
< |
FF_uses_RF = use_RF_c |
651 |
> |
electrostaticSummationMethod = thisESM |
652 |
|
|
653 |
|
!! init_FF is called *after* all of the atom types have been |
654 |
|
!! defined in atype_module using the new_atype subroutine. |
657 |
|
!! interactions are used by the force field. |
658 |
|
|
659 |
|
FF_uses_DirectionalAtoms = .false. |
320 |
– |
FF_uses_LennardJones = .false. |
321 |
– |
FF_uses_Electrostatics = .false. |
322 |
– |
FF_uses_Charges = .false. |
660 |
|
FF_uses_Dipoles = .false. |
324 |
– |
FF_uses_Sticky = .false. |
325 |
– |
FF_uses_StickyPower = .false. |
661 |
|
FF_uses_GayBerne = .false. |
662 |
|
FF_uses_EAM = .false. |
328 |
– |
FF_uses_Shapes = .false. |
329 |
– |
FF_uses_FLARB = .false. |
663 |
|
|
664 |
|
call getMatchingElementList(atypes, "is_Directional", .true., & |
665 |
|
nMatches, MatchList) |
666 |
|
if (nMatches .gt. 0) FF_uses_DirectionalAtoms = .true. |
667 |
|
|
335 |
– |
call getMatchingElementList(atypes, "is_LennardJones", .true., & |
336 |
– |
nMatches, MatchList) |
337 |
– |
if (nMatches .gt. 0) FF_uses_LennardJones = .true. |
338 |
– |
|
339 |
– |
call getMatchingElementList(atypes, "is_Electrostatic", .true., & |
340 |
– |
nMatches, MatchList) |
341 |
– |
if (nMatches .gt. 0) then |
342 |
– |
FF_uses_Electrostatics = .true. |
343 |
– |
endif |
344 |
– |
|
345 |
– |
call getMatchingElementList(atypes, "is_Charge", .true., & |
346 |
– |
nMatches, MatchList) |
347 |
– |
if (nMatches .gt. 0) then |
348 |
– |
FF_uses_Charges = .true. |
349 |
– |
FF_uses_Electrostatics = .true. |
350 |
– |
endif |
351 |
– |
|
668 |
|
call getMatchingElementList(atypes, "is_Dipole", .true., & |
669 |
|
nMatches, MatchList) |
670 |
< |
if (nMatches .gt. 0) then |
355 |
< |
FF_uses_Dipoles = .true. |
356 |
< |
FF_uses_Electrostatics = .true. |
357 |
< |
FF_uses_DirectionalAtoms = .true. |
358 |
< |
endif |
359 |
< |
|
360 |
< |
call getMatchingElementList(atypes, "is_Quadrupole", .true., & |
361 |
< |
nMatches, MatchList) |
362 |
< |
if (nMatches .gt. 0) then |
363 |
< |
FF_uses_Quadrupoles = .true. |
364 |
< |
FF_uses_Electrostatics = .true. |
365 |
< |
FF_uses_DirectionalAtoms = .true. |
366 |
< |
endif |
367 |
< |
|
368 |
< |
call getMatchingElementList(atypes, "is_Sticky", .true., nMatches, & |
369 |
< |
MatchList) |
370 |
< |
if (nMatches .gt. 0) then |
371 |
< |
FF_uses_Sticky = .true. |
372 |
< |
FF_uses_DirectionalAtoms = .true. |
373 |
< |
endif |
374 |
< |
|
375 |
< |
call getMatchingElementList(atypes, "is_StickyPower", .true., nMatches, & |
376 |
< |
MatchList) |
377 |
< |
if (nMatches .gt. 0) then |
378 |
< |
FF_uses_StickyPower = .true. |
379 |
< |
FF_uses_DirectionalAtoms = .true. |
380 |
< |
endif |
670 |
> |
if (nMatches .gt. 0) FF_uses_Dipoles = .true. |
671 |
|
|
672 |
|
call getMatchingElementList(atypes, "is_GayBerne", .true., & |
673 |
|
nMatches, MatchList) |
674 |
< |
if (nMatches .gt. 0) then |
385 |
< |
FF_uses_GayBerne = .true. |
386 |
< |
FF_uses_DirectionalAtoms = .true. |
387 |
< |
endif |
674 |
> |
if (nMatches .gt. 0) FF_uses_GayBerne = .true. |
675 |
|
|
676 |
|
call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList) |
677 |
|
if (nMatches .gt. 0) FF_uses_EAM = .true. |
678 |
|
|
392 |
– |
call getMatchingElementList(atypes, "is_Shape", .true., & |
393 |
– |
nMatches, MatchList) |
394 |
– |
if (nMatches .gt. 0) then |
395 |
– |
FF_uses_Shapes = .true. |
396 |
– |
FF_uses_DirectionalAtoms = .true. |
397 |
– |
endif |
679 |
|
|
399 |
– |
call getMatchingElementList(atypes, "is_FLARB", .true., & |
400 |
– |
nMatches, MatchList) |
401 |
– |
if (nMatches .gt. 0) FF_uses_FLARB = .true. |
402 |
– |
|
403 |
– |
!! Assume sanity (for the sake of argument) |
680 |
|
haveSaneForceField = .true. |
405 |
– |
|
406 |
– |
!! check to make sure the FF_uses_RF setting makes sense |
407 |
– |
|
408 |
– |
if (FF_uses_dipoles) then |
409 |
– |
if (FF_uses_RF) then |
410 |
– |
dielect = getDielect() |
411 |
– |
call initialize_rf(dielect) |
412 |
– |
endif |
413 |
– |
else |
414 |
– |
if (FF_uses_RF) then |
415 |
– |
write(default_error,*) 'Using Reaction Field with no dipoles? Huh?' |
416 |
– |
thisStat = -1 |
417 |
– |
haveSaneForceField = .false. |
418 |
– |
return |
419 |
– |
endif |
420 |
– |
endif |
421 |
– |
|
422 |
– |
!sticky module does not contain check_sticky_FF anymore |
423 |
– |
!if (FF_uses_sticky) then |
424 |
– |
! call check_sticky_FF(my_status) |
425 |
– |
! if (my_status /= 0) then |
426 |
– |
! thisStat = -1 |
427 |
– |
! haveSaneForceField = .false. |
428 |
– |
! return |
429 |
– |
! end if |
430 |
– |
!endif |
681 |
|
|
682 |
|
if (FF_uses_EAM) then |
683 |
|
call init_EAM_FF(my_status) |
689 |
|
end if |
690 |
|
endif |
691 |
|
|
442 |
– |
if (FF_uses_GayBerne) then |
443 |
– |
call check_gb_pair_FF(my_status) |
444 |
– |
if (my_status .ne. 0) then |
445 |
– |
thisStat = -1 |
446 |
– |
haveSaneForceField = .false. |
447 |
– |
return |
448 |
– |
endif |
449 |
– |
endif |
450 |
– |
|
451 |
– |
if (FF_uses_GayBerne .and. FF_uses_LennardJones) then |
452 |
– |
endif |
453 |
– |
|
692 |
|
if (.not. haveNeighborList) then |
693 |
|
!! Create neighbor lists |
694 |
|
call expandNeighborList(nLocal, my_status) |
722 |
|
|
723 |
|
!! Stress Tensor |
724 |
|
real( kind = dp), dimension(9) :: tau |
725 |
< |
real ( kind = dp ) :: pot |
725 |
> |
real ( kind = dp ),dimension(LR_POT_TYPES) :: pot |
726 |
|
logical ( kind = 2) :: do_pot_c, do_stress_c |
727 |
|
logical :: do_pot |
728 |
|
logical :: do_stress |
729 |
|
logical :: in_switching_region |
730 |
|
#ifdef IS_MPI |
731 |
< |
real( kind = DP ) :: pot_local |
731 |
> |
real( kind = DP ), dimension(LR_POT_TYPES) :: pot_local |
732 |
|
integer :: nAtomsInRow |
733 |
|
integer :: nAtomsInCol |
734 |
|
integer :: nprocs |
743 |
|
integer :: nlist |
744 |
|
real( kind = DP ) :: ratmsq, rgrpsq, rgrp, vpair, vij |
745 |
|
real( kind = DP ) :: sw, dswdr, swderiv, mf |
746 |
+ |
real( kind = DP ) :: rVal |
747 |
|
real(kind=dp),dimension(3) :: d_atm, d_grp, fpair, fij |
748 |
|
real(kind=dp) :: rfpot, mu_i, virial |
749 |
|
integer :: me_i, me_j, n_in_i, n_in_j |
753 |
|
integer :: localError |
754 |
|
integer :: propPack_i, propPack_j |
755 |
|
integer :: loopStart, loopEnd, loop |
756 |
+ |
integer :: iHash |
757 |
+ |
integer :: i1 |
758 |
+ |
|
759 |
|
|
518 |
– |
real(kind=dp) :: listSkin = 1.0 |
519 |
– |
|
760 |
|
!! initialize local variables |
761 |
|
|
762 |
|
#ifdef IS_MPI |
873 |
|
endif |
874 |
|
|
875 |
|
#ifdef IS_MPI |
876 |
+ |
me_j = atid_col(j) |
877 |
|
call get_interatomic_vector(q_group_Row(:,i), & |
878 |
|
q_group_Col(:,j), d_grp, rgrpsq) |
879 |
|
#else |
880 |
+ |
me_j = atid(j) |
881 |
|
call get_interatomic_vector(q_group(:,i), & |
882 |
|
q_group(:,j), d_grp, rgrpsq) |
883 |
< |
#endif |
883 |
> |
#endif |
884 |
|
|
885 |
< |
if (rgrpsq < rlistsq) then |
885 |
> |
if (rgrpsq < gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rListsq) then |
886 |
|
if (update_nlist) then |
887 |
|
nlist = nlist + 1 |
888 |
|
|
920 |
|
inner: do jb = groupStartCol(j), groupStartCol(j+1)-1 |
921 |
|
|
922 |
|
atom2 = groupListCol(jb) |
923 |
< |
|
924 |
< |
if (skipThisPair(atom1, atom2)) cycle inner |
925 |
< |
|
923 |
> |
|
924 |
> |
if (skipThisPair(atom1, atom2)) cycle inner |
925 |
> |
|
926 |
|
if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then |
927 |
|
d_atm(1:3) = d_grp(1:3) |
928 |
|
ratmsq = rgrpsq |
949 |
|
else |
950 |
|
#ifdef IS_MPI |
951 |
|
call do_pair(atom1, atom2, ratmsq, d_atm, sw, & |
952 |
< |
do_pot, & |
953 |
< |
eFrame, A, f, t, pot_local, vpair, fpair) |
952 |
> |
do_pot, eFrame, A, f, t, pot_local, vpair, & |
953 |
> |
fpair, d_grp, rgrp) |
954 |
|
#else |
955 |
|
call do_pair(atom1, atom2, ratmsq, d_atm, sw, & |
956 |
< |
do_pot, & |
957 |
< |
eFrame, A, f, t, pot, vpair, fpair) |
956 |
> |
do_pot, eFrame, A, f, t, pot, vpair, fpair, & |
957 |
> |
d_grp, rgrp) |
958 |
|
#endif |
959 |
|
|
960 |
|
vij = vij + vpair |
1003 |
|
endif |
1004 |
|
end if |
1005 |
|
enddo |
1006 |
+ |
|
1007 |
|
enddo outer |
1008 |
|
|
1009 |
|
if (update_nlist) then |
1063 |
|
|
1064 |
|
if (do_pot) then |
1065 |
|
! scatter/gather pot_row into the members of my column |
1066 |
< |
call scatter(pot_Row, pot_Temp, plan_atom_row) |
1067 |
< |
|
1066 |
> |
do i = 1,LR_POT_TYPES |
1067 |
> |
call scatter(pot_Row(i,:), pot_Temp(i,:), plan_atom_row) |
1068 |
> |
end do |
1069 |
|
! scatter/gather pot_local into all other procs |
1070 |
|
! add resultant to get total pot |
1071 |
|
do i = 1, nlocal |
1072 |
< |
pot_local = pot_local + pot_Temp(i) |
1072 |
> |
pot_local(1:LR_POT_TYPES) = pot_local(1:LR_POT_TYPES) & |
1073 |
> |
+ pot_Temp(1:LR_POT_TYPES,i) |
1074 |
|
enddo |
1075 |
|
|
1076 |
|
pot_Temp = 0.0_DP |
1077 |
< |
|
1078 |
< |
call scatter(pot_Col, pot_Temp, plan_atom_col) |
1077 |
> |
do i = 1,LR_POT_TYPES |
1078 |
> |
call scatter(pot_Col(i,:), pot_Temp(i,:), plan_atom_col) |
1079 |
> |
end do |
1080 |
|
do i = 1, nlocal |
1081 |
< |
pot_local = pot_local + pot_Temp(i) |
1081 |
> |
pot_local(1:LR_POT_TYPES) = pot_local(1:LR_POT_TYPES)& |
1082 |
> |
+ pot_Temp(1:LR_POT_TYPES,i) |
1083 |
|
enddo |
1084 |
|
|
1085 |
|
endif |
1086 |
|
#endif |
1087 |
|
|
1088 |
< |
if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then |
1088 |
> |
if (SIM_requires_postpair_calc) then |
1089 |
> |
do i = 1, nlocal |
1090 |
> |
|
1091 |
> |
! we loop only over the local atoms, so we don't need row and column |
1092 |
> |
! lookups for the types |
1093 |
> |
|
1094 |
> |
me_i = atid(i) |
1095 |
> |
|
1096 |
> |
! is the atom electrostatic? See if it would have an |
1097 |
> |
! electrostatic interaction with itself |
1098 |
> |
iHash = InteractionHash(me_i,me_i) |
1099 |
|
|
1100 |
< |
if (FF_uses_RF .and. SIM_uses_RF) then |
844 |
< |
|
1100 |
> |
if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then |
1101 |
|
#ifdef IS_MPI |
1102 |
< |
call scatter(rf_Row,rf,plan_atom_row_3d) |
1103 |
< |
call scatter(rf_Col,rf_Temp,plan_atom_col_3d) |
1104 |
< |
do i = 1,nlocal |
1105 |
< |
rf(1:3,i) = rf(1:3,i) + rf_Temp(1:3,i) |
1106 |
< |
end do |
1102 |
> |
call self_self(i, eFrame, pot_local(ELECTROSTATIC_POT), & |
1103 |
> |
t, do_pot) |
1104 |
> |
#else |
1105 |
> |
call self_self(i, eFrame, pot(ELECTROSTATIC_POT), & |
1106 |
> |
t, do_pot) |
1107 |
|
#endif |
1108 |
< |
|
1109 |
< |
do i = 1, nLocal |
1110 |
< |
|
1111 |
< |
rfpot = 0.0_DP |
1108 |
> |
endif |
1109 |
> |
|
1110 |
> |
|
1111 |
> |
!!$ if (electrostaticSummationMethod.eq.REACTION_FIELD) then |
1112 |
> |
|
1113 |
> |
! loop over the excludes to accumulate RF stuff we've |
1114 |
> |
! left out of the normal pair loop |
1115 |
> |
|
1116 |
> |
do i1 = 1, nSkipsForAtom(i) |
1117 |
> |
j = skipsForAtom(i, i1) |
1118 |
> |
|
1119 |
> |
! prevent overcounting of the skips |
1120 |
> |
if (i.lt.j) then |
1121 |
> |
call get_interatomic_vector(q(:,i), & |
1122 |
> |
q(:,j), d_atm, ratmsq) |
1123 |
> |
rVal = dsqrt(ratmsq) |
1124 |
> |
call get_switch(ratmsq, sw, dswdr, rVal, group_switch, & |
1125 |
> |
in_switching_region) |
1126 |
|
#ifdef IS_MPI |
1127 |
< |
me_i = atid_row(i) |
1127 |
> |
call rf_self_excludes(i, j, sw, eFrame, d_atm, rVal, & |
1128 |
> |
vpair, pot_local(ELECTROSTATIC_POT), f, t, do_pot) |
1129 |
|
#else |
1130 |
< |
me_i = atid(i) |
1130 |
> |
call rf_self_excludes(i, j, sw, eFrame, d_atm, rVal, & |
1131 |
> |
vpair, pot(ELECTROSTATIC_POT), f, t, do_pot) |
1132 |
|
#endif |
1133 |
< |
|
1134 |
< |
if (PropertyMap(me_i)%is_Dipole) then |
1135 |
< |
|
1136 |
< |
mu_i = getDipoleMoment(me_i) |
865 |
< |
|
866 |
< |
!! The reaction field needs to include a self contribution |
867 |
< |
!! to the field: |
868 |
< |
call accumulate_self_rf(i, mu_i, eFrame) |
869 |
< |
!! Get the reaction field contribution to the |
870 |
< |
!! potential and torques: |
871 |
< |
call reaction_field_final(i, mu_i, eFrame, rfpot, t, do_pot) |
872 |
< |
#ifdef IS_MPI |
873 |
< |
pot_local = pot_local + rfpot |
874 |
< |
#else |
875 |
< |
pot = pot + rfpot |
876 |
< |
|
877 |
< |
#endif |
878 |
< |
endif |
879 |
< |
enddo |
880 |
< |
endif |
1133 |
> |
endif |
1134 |
> |
enddo |
1135 |
> |
!!$ endif |
1136 |
> |
enddo |
1137 |
|
endif |
1138 |
< |
|
883 |
< |
|
1138 |
> |
|
1139 |
|
#ifdef IS_MPI |
1140 |
< |
|
1140 |
> |
|
1141 |
|
if (do_pot) then |
1142 |
< |
pot = pot + pot_local |
1143 |
< |
!! we assume the c code will do the allreduce to get the total potential |
889 |
< |
!! we could do it right here if we needed to... |
1142 |
> |
call mpi_allreduce(pot_local, pot, LR_POT_TYPES,mpi_double_precision,mpi_sum, & |
1143 |
> |
mpi_comm_world,mpi_err) |
1144 |
|
endif |
1145 |
< |
|
1145 |
> |
|
1146 |
|
if (do_stress) then |
1147 |
|
call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, & |
1148 |
|
mpi_comm_world,mpi_err) |
1149 |
|
call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, & |
1150 |
|
mpi_comm_world,mpi_err) |
1151 |
|
endif |
1152 |
< |
|
1152 |
> |
|
1153 |
|
#else |
1154 |
< |
|
1154 |
> |
|
1155 |
|
if (do_stress) then |
1156 |
|
tau = tau_Temp |
1157 |
|
virial = virial_Temp |
1158 |
|
endif |
1159 |
< |
|
1159 |
> |
|
1160 |
|
#endif |
1161 |
< |
|
1161 |
> |
|
1162 |
|
end subroutine do_force_loop |
1163 |
|
|
1164 |
|
subroutine do_pair(i, j, rijsq, d, sw, do_pot, & |
1165 |
< |
eFrame, A, f, t, pot, vpair, fpair) |
1165 |
> |
eFrame, A, f, t, pot, vpair, fpair, d_grp, r_grp) |
1166 |
> |
!!$ subroutine do_pair(i, j, rijsq, d, sw, do_pot, & |
1167 |
> |
!!$ eFrame, A, f, t, pot, vpair, fpair, d_grp, r_grp, felec) |
1168 |
|
|
1169 |
< |
real( kind = dp ) :: pot, vpair, sw |
1169 |
> |
real( kind = dp ) :: vpair, sw |
1170 |
> |
real( kind = dp ), dimension(LR_POT_TYPES) :: pot |
1171 |
|
real( kind = dp ), dimension(3) :: fpair |
1172 |
+ |
real( kind = dp ), dimension(3) :: felec |
1173 |
|
real( kind = dp ), dimension(nLocal) :: mfact |
1174 |
|
real( kind = dp ), dimension(9,nLocal) :: eFrame |
1175 |
|
real( kind = dp ), dimension(9,nLocal) :: A |
1179 |
|
logical, intent(inout) :: do_pot |
1180 |
|
integer, intent(in) :: i, j |
1181 |
|
real ( kind = dp ), intent(inout) :: rijsq |
1182 |
< |
real ( kind = dp ) :: r |
1182 |
> |
real ( kind = dp ), intent(inout) :: r_grp |
1183 |
|
real ( kind = dp ), intent(inout) :: d(3) |
1184 |
< |
real ( kind = dp ) :: ebalance |
1184 |
> |
real ( kind = dp ), intent(inout) :: d_grp(3) |
1185 |
> |
real ( kind = dp ) :: r |
1186 |
|
integer :: me_i, me_j |
1187 |
|
|
1188 |
+ |
integer :: iHash |
1189 |
+ |
|
1190 |
|
r = sqrt(rijsq) |
1191 |
|
vpair = 0.0d0 |
1192 |
|
fpair(1:3) = 0.0d0 |
1199 |
|
me_j = atid(j) |
1200 |
|
#endif |
1201 |
|
|
1202 |
< |
! write(*,*) i, j, me_i, me_j |
1203 |
< |
|
1204 |
< |
if (FF_uses_LennardJones .and. SIM_uses_LennardJones) then |
1205 |
< |
|
1206 |
< |
if ( PropertyMap(me_i)%is_LennardJones .and. & |
946 |
< |
PropertyMap(me_j)%is_LennardJones ) then |
947 |
< |
call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot) |
948 |
< |
endif |
949 |
< |
|
1202 |
> |
iHash = InteractionHash(me_i, me_j) |
1203 |
> |
|
1204 |
> |
if ( iand(iHash, LJ_PAIR).ne.0 ) then |
1205 |
> |
call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1206 |
> |
pot(VDW_POT), f, do_pot) |
1207 |
|
endif |
1208 |
< |
|
1209 |
< |
if (FF_uses_Electrostatics .and. SIM_uses_Electrostatics) then |
1210 |
< |
|
1211 |
< |
if (PropertyMap(me_i)%is_Electrostatic .and. & |
1212 |
< |
PropertyMap(me_j)%is_Electrostatic) then |
1213 |
< |
call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, & |
957 |
< |
pot, eFrame, f, t, do_pot) |
958 |
< |
endif |
959 |
< |
|
960 |
< |
if (FF_uses_dipoles .and. SIM_uses_dipoles) then |
961 |
< |
if ( PropertyMap(me_i)%is_Dipole .and. & |
962 |
< |
PropertyMap(me_j)%is_Dipole) then |
963 |
< |
if (FF_uses_RF .and. SIM_uses_RF) then |
964 |
< |
call accumulate_rf(i, j, r, eFrame, sw) |
965 |
< |
call rf_correct_forces(i, j, d, r, eFrame, sw, f, fpair) |
966 |
< |
endif |
967 |
< |
endif |
968 |
< |
endif |
1208 |
> |
|
1209 |
> |
if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then |
1210 |
> |
call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1211 |
> |
pot(ELECTROSTATIC_POT), eFrame, f, t, do_pot) |
1212 |
> |
!!$ call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1213 |
> |
!!$ pot(ELECTROSTATIC_POT), eFrame, f, t, do_pot, felec) |
1214 |
|
endif |
1215 |
< |
|
1216 |
< |
|
1217 |
< |
if (FF_uses_Sticky .and. SIM_uses_sticky) then |
1218 |
< |
|
974 |
< |
if ( PropertyMap(me_i)%is_Sticky .and. PropertyMap(me_j)%is_Sticky) then |
975 |
< |
call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
976 |
< |
pot, A, f, t, do_pot) |
977 |
< |
endif |
978 |
< |
|
979 |
< |
endif |
980 |
< |
|
981 |
< |
if (FF_uses_StickyPower .and. SIM_uses_stickypower) then |
982 |
< |
if ( PropertyMap(me_i)%is_StickyPower .and. & |
983 |
< |
PropertyMap(me_j)%is_StickyPower) then |
984 |
< |
call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
985 |
< |
pot, A, f, t, do_pot) |
986 |
< |
endif |
1215 |
> |
|
1216 |
> |
if ( iand(iHash, STICKY_PAIR).ne.0 ) then |
1217 |
> |
call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1218 |
> |
pot(HB_POT), A, f, t, do_pot) |
1219 |
|
endif |
1220 |
|
|
1221 |
< |
if (FF_uses_GayBerne .and. SIM_uses_GayBerne) then |
1222 |
< |
|
1223 |
< |
if ( PropertyMap(me_i)%is_GayBerne .and. & |
992 |
< |
PropertyMap(me_j)%is_GayBerne) then |
993 |
< |
call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
994 |
< |
pot, A, f, t, do_pot) |
995 |
< |
endif |
996 |
< |
|
1221 |
> |
if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then |
1222 |
> |
call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1223 |
> |
pot(HB_POT), A, f, t, do_pot) |
1224 |
|
endif |
1225 |
< |
|
1226 |
< |
if (FF_uses_EAM .and. SIM_uses_EAM) then |
1227 |
< |
|
1228 |
< |
if ( PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) then |
1002 |
< |
call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, & |
1003 |
< |
do_pot) |
1004 |
< |
endif |
1005 |
< |
|
1225 |
> |
|
1226 |
> |
if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then |
1227 |
> |
call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1228 |
> |
pot(VDW_POT), A, f, t, do_pot) |
1229 |
|
endif |
1230 |
< |
|
1231 |
< |
|
1232 |
< |
! write(*,*) PropertyMap(me_i)%is_Shape,PropertyMap(me_j)%is_Shape |
1233 |
< |
|
1011 |
< |
if (FF_uses_Shapes .and. SIM_uses_Shapes) then |
1012 |
< |
if ( PropertyMap(me_i)%is_Shape .and. & |
1013 |
< |
PropertyMap(me_j)%is_Shape ) then |
1014 |
< |
call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1015 |
< |
pot, A, f, t, do_pot) |
1016 |
< |
endif |
1017 |
< |
if ( (PropertyMap(me_i)%is_Shape .and. & |
1018 |
< |
PropertyMap(me_j)%is_LennardJones) .or. & |
1019 |
< |
(PropertyMap(me_i)%is_LennardJones .and. & |
1020 |
< |
PropertyMap(me_j)%is_Shape) ) then |
1021 |
< |
call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1022 |
< |
pot, A, f, t, do_pot) |
1023 |
< |
endif |
1230 |
> |
|
1231 |
> |
if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then |
1232 |
> |
call do_gb_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1233 |
> |
pot(VDW_POT), A, f, t, do_pot) |
1234 |
|
endif |
1235 |
< |
|
1235 |
> |
|
1236 |
> |
if ( iand(iHash, EAM_PAIR).ne.0 ) then |
1237 |
> |
call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1238 |
> |
pot(METALLIC_POT), f, do_pot) |
1239 |
> |
endif |
1240 |
> |
|
1241 |
> |
if ( iand(iHash, SHAPE_PAIR).ne.0 ) then |
1242 |
> |
call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1243 |
> |
pot(VDW_POT), A, f, t, do_pot) |
1244 |
> |
endif |
1245 |
> |
|
1246 |
> |
if ( iand(iHash, SHAPE_LJ).ne.0 ) then |
1247 |
> |
call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1248 |
> |
pot(VDW_POT), A, f, t, do_pot) |
1249 |
> |
endif |
1250 |
> |
|
1251 |
|
end subroutine do_pair |
1252 |
|
|
1253 |
|
subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, & |
1254 |
|
do_pot, do_stress, eFrame, A, f, t, pot) |
1255 |
|
|
1256 |
< |
real( kind = dp ) :: pot, sw |
1256 |
> |
real( kind = dp ) :: sw |
1257 |
> |
real( kind = dp ), dimension(LR_POT_TYPES) :: pot |
1258 |
|
real( kind = dp ), dimension(9,nLocal) :: eFrame |
1259 |
|
real (kind=dp), dimension(9,nLocal) :: A |
1260 |
|
real (kind=dp), dimension(3,nLocal) :: f |
1266 |
|
real ( kind = dp ) :: r, rc |
1267 |
|
real ( kind = dp ), intent(inout) :: d(3), dc(3) |
1268 |
|
|
1269 |
< |
logical :: is_EAM_i, is_EAM_j |
1269 |
> |
integer :: me_i, me_j, iHash |
1270 |
|
|
1045 |
– |
integer :: me_i, me_j |
1046 |
– |
|
1047 |
– |
|
1271 |
|
r = sqrt(rijsq) |
1049 |
– |
if (SIM_uses_molecular_cutoffs) then |
1050 |
– |
rc = sqrt(rcijsq) |
1051 |
– |
else |
1052 |
– |
rc = r |
1053 |
– |
endif |
1272 |
|
|
1055 |
– |
|
1273 |
|
#ifdef IS_MPI |
1274 |
|
me_i = atid_row(i) |
1275 |
|
me_j = atid_col(j) |
1278 |
|
me_j = atid(j) |
1279 |
|
#endif |
1280 |
|
|
1281 |
< |
if (FF_uses_EAM .and. SIM_uses_EAM) then |
1065 |
< |
|
1066 |
< |
if (PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) & |
1067 |
< |
call calc_EAM_prepair_rho(i, j, d, r, rijsq ) |
1281 |
> |
iHash = InteractionHash(me_i, me_j) |
1282 |
|
|
1283 |
+ |
if ( iand(iHash, EAM_PAIR).ne.0 ) then |
1284 |
+ |
call calc_EAM_prepair_rho(i, j, d, r, rijsq ) |
1285 |
|
endif |
1286 |
< |
|
1286 |
> |
|
1287 |
|
end subroutine do_prepair |
1288 |
|
|
1289 |
|
|
1290 |
|
subroutine do_preforce(nlocal,pot) |
1291 |
|
integer :: nlocal |
1292 |
< |
real( kind = dp ) :: pot |
1292 |
> |
real( kind = dp ),dimension(LR_POT_TYPES) :: pot |
1293 |
|
|
1294 |
|
if (FF_uses_EAM .and. SIM_uses_EAM) then |
1295 |
< |
call calc_EAM_preforce_Frho(nlocal,pot) |
1295 |
> |
call calc_EAM_preforce_Frho(nlocal,pot(METALLIC_POT)) |
1296 |
|
endif |
1297 |
|
|
1298 |
|
|
1378 |
|
pot_Col = 0.0_dp |
1379 |
|
pot_Temp = 0.0_dp |
1380 |
|
|
1165 |
– |
rf_Row = 0.0_dp |
1166 |
– |
rf_Col = 0.0_dp |
1167 |
– |
rf_Temp = 0.0_dp |
1168 |
– |
|
1381 |
|
#endif |
1382 |
|
|
1383 |
|
if (FF_uses_EAM .and. SIM_uses_EAM) then |
1473 |
|
|
1474 |
|
function FF_UsesDirectionalAtoms() result(doesit) |
1475 |
|
logical :: doesit |
1476 |
< |
doesit = FF_uses_DirectionalAtoms .or. FF_uses_Dipoles .or. & |
1265 |
< |
FF_uses_Quadrupoles .or. FF_uses_Sticky .or. & |
1266 |
< |
FF_uses_StickyPower .or. FF_uses_GayBerne .or. FF_uses_Shapes |
1476 |
> |
doesit = FF_uses_DirectionalAtoms |
1477 |
|
end function FF_UsesDirectionalAtoms |
1478 |
|
|
1479 |
|
function FF_RequiresPrepairCalc() result(doesit) |
1481 |
|
doesit = FF_uses_EAM |
1482 |
|
end function FF_RequiresPrepairCalc |
1483 |
|
|
1274 |
– |
function FF_RequiresPostpairCalc() result(doesit) |
1275 |
– |
logical :: doesit |
1276 |
– |
doesit = FF_uses_RF |
1277 |
– |
end function FF_RequiresPostpairCalc |
1278 |
– |
|
1484 |
|
#ifdef PROFILE |
1485 |
|
function getforcetime() result(totalforcetime) |
1486 |
|
real(kind=dp) :: totalforcetime |