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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 1.9 2005-01-12 22:40:37 gezelter Exp $, $Date: 2005-01-12 22:40:37 $, $Name: not supported by cvs2svn $, $Revision: 1.9 $ |
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!! @version $Id: doForces.F90,v 1.43 2005-09-15 02:48:43 chuckv Exp $, $Date: 2005-09-15 02:48:43 $, $Name: not supported by cvs2svn $, $Revision: 1.43 $ |
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module doForces |
57 |
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use neighborLists |
58 |
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use lj |
59 |
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use sticky |
60 |
< |
use dipole_dipole |
61 |
< |
use charge_charge |
62 |
< |
use reaction_field |
60 |
> |
use electrostatic_module |
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 |
+ |
#include "UseTheForce/fCoulombicCorrection.h" |
78 |
+ |
#include "UseTheForce/DarkSide/fInteractionMap.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 |
< |
|
87 |
> |
logical, save :: haveInteractionHash = .false. |
88 |
> |
logical, save :: haveGtypeCutoffMap = .false. |
89 |
> |
logical, save :: haveRlist = .false. |
90 |
> |
|
91 |
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logical, save :: FF_uses_DirectionalAtoms |
92 |
< |
logical, save :: FF_uses_LennardJones |
89 |
< |
logical, save :: FF_uses_Electrostatic |
90 |
< |
logical, save :: FF_uses_charges |
91 |
< |
logical, save :: FF_uses_dipoles |
92 |
< |
logical, save :: FF_uses_sticky |
92 |
> |
logical, save :: FF_uses_Dipoles |
93 |
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logical, save :: FF_uses_GayBerne |
94 |
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logical, save :: FF_uses_EAM |
95 |
– |
logical, save :: FF_uses_Shapes |
96 |
– |
logical, save :: FF_uses_FLARB |
95 |
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logical, save :: FF_uses_RF |
96 |
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|
97 |
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logical, save :: SIM_uses_DirectionalAtoms |
100 |
– |
logical, save :: SIM_uses_LennardJones |
101 |
– |
logical, save :: SIM_uses_Electrostatics |
102 |
– |
logical, save :: SIM_uses_Charges |
103 |
– |
logical, save :: SIM_uses_Dipoles |
104 |
– |
logical, save :: SIM_uses_Sticky |
105 |
– |
logical, save :: SIM_uses_GayBerne |
98 |
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logical, save :: SIM_uses_EAM |
107 |
– |
logical, save :: SIM_uses_Shapes |
108 |
– |
logical, save :: SIM_uses_FLARB |
99 |
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logical, save :: SIM_uses_RF |
100 |
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logical, save :: SIM_requires_postpair_calc |
101 |
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logical, save :: SIM_requires_prepair_calc |
102 |
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logical, save :: SIM_uses_PBC |
113 |
– |
logical, save :: SIM_uses_molecular_cutoffs |
103 |
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|
104 |
< |
real(kind=dp), save :: rlist, rlistsq |
104 |
> |
integer, save :: corrMethod |
105 |
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|
106 |
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public :: init_FF |
107 |
+ |
public :: setDefaultCutoffs |
108 |
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public :: do_force_loop |
109 |
< |
public :: setRlistDF |
109 |
> |
public :: createInteractionHash |
110 |
> |
public :: createGtypeCutoffMap |
111 |
> |
public :: getStickyCut |
112 |
> |
public :: getStickyPowerCut |
113 |
> |
public :: getGayBerneCut |
114 |
> |
public :: getEAMCut |
115 |
> |
public :: getShapeCut |
116 |
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|
117 |
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#ifdef PROFILE |
118 |
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public :: getforcetime |
120 |
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real :: forceTimeInitial, forceTimeFinal |
121 |
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integer :: nLoops |
122 |
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#endif |
123 |
+ |
|
124 |
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!! Variables for cutoff mapping and interaction mapping |
125 |
+ |
! Bit hash to determine pair-pair interactions. |
126 |
+ |
integer, dimension(:,:), allocatable :: InteractionHash |
127 |
+ |
real(kind=dp), dimension(:), allocatable :: atypeMaxCutoff |
128 |
+ |
real(kind=dp), dimension(:), allocatable :: groupMaxCutoff |
129 |
+ |
integer, dimension(:), allocatable :: groupToGtype |
130 |
+ |
real(kind=dp), dimension(:), allocatable :: gtypeMaxCutoff |
131 |
+ |
type ::gtypeCutoffs |
132 |
+ |
real(kind=dp) :: rcut |
133 |
+ |
real(kind=dp) :: rcutsq |
134 |
+ |
real(kind=dp) :: rlistsq |
135 |
+ |
end type gtypeCutoffs |
136 |
+ |
type(gtypeCutoffs), dimension(:,:), allocatable :: gtypeCutoffMap |
137 |
|
|
138 |
< |
type :: Properties |
139 |
< |
logical :: is_Directional = .false. |
140 |
< |
logical :: is_LennardJones = .false. |
141 |
< |
logical :: is_Electrostatic = .false. |
142 |
< |
logical :: is_Charge = .false. |
133 |
< |
logical :: is_Dipole = .false. |
134 |
< |
logical :: is_Sticky = .false. |
135 |
< |
logical :: is_GayBerne = .false. |
136 |
< |
logical :: is_EAM = .false. |
137 |
< |
logical :: is_Shape = .false. |
138 |
< |
logical :: is_FLARB = .false. |
139 |
< |
end type Properties |
140 |
< |
|
141 |
< |
type(Properties), dimension(:),allocatable :: PropertyMap |
142 |
< |
|
138 |
> |
integer, save :: cutoffPolicy = TRADITIONAL_CUTOFF_POLICY |
139 |
> |
integer, save :: coulombicCorrection = NONE |
140 |
> |
real(kind=dp),save :: defaultRcut, defaultRsw, defaultRlist |
141 |
> |
real(kind=dp),save :: rcuti |
142 |
> |
|
143 |
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contains |
144 |
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|
145 |
< |
subroutine setRlistDF( this_rlist ) |
146 |
< |
|
147 |
< |
real(kind=dp) :: this_rlist |
148 |
< |
|
149 |
< |
rlist = this_rlist |
150 |
< |
rlistsq = rlist * rlist |
151 |
< |
|
152 |
< |
haveRlist = .true. |
153 |
< |
|
154 |
< |
end subroutine setRlistDF |
155 |
< |
|
156 |
< |
subroutine createPropertyMap(status) |
145 |
> |
subroutine createInteractionHash(status) |
146 |
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integer :: nAtypes |
147 |
< |
integer :: status |
147 |
> |
integer, intent(out) :: status |
148 |
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integer :: i |
149 |
< |
logical :: thisProperty |
150 |
< |
real (kind=DP) :: thisDPproperty |
149 |
> |
integer :: j |
150 |
> |
integer :: iHash |
151 |
> |
!! Test Types |
152 |
> |
logical :: i_is_LJ |
153 |
> |
logical :: i_is_Elect |
154 |
> |
logical :: i_is_Sticky |
155 |
> |
logical :: i_is_StickyP |
156 |
> |
logical :: i_is_GB |
157 |
> |
logical :: i_is_EAM |
158 |
> |
logical :: i_is_Shape |
159 |
> |
logical :: j_is_LJ |
160 |
> |
logical :: j_is_Elect |
161 |
> |
logical :: j_is_Sticky |
162 |
> |
logical :: j_is_StickyP |
163 |
> |
logical :: j_is_GB |
164 |
> |
logical :: j_is_EAM |
165 |
> |
logical :: j_is_Shape |
166 |
> |
real(kind=dp) :: myRcut |
167 |
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|
168 |
< |
status = 0 |
168 |
> |
status = 0 |
169 |
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|
170 |
+ |
if (.not. associated(atypes)) then |
171 |
+ |
call handleError("atype", "atypes was not present before call of createInteractionHash!") |
172 |
+ |
status = -1 |
173 |
+ |
return |
174 |
+ |
endif |
175 |
+ |
|
176 |
|
nAtypes = getSize(atypes) |
177 |
< |
|
177 |
> |
|
178 |
|
if (nAtypes == 0) then |
179 |
|
status = -1 |
180 |
|
return |
181 |
|
end if |
182 |
< |
|
183 |
< |
if (.not. allocated(PropertyMap)) then |
184 |
< |
allocate(PropertyMap(nAtypes)) |
182 |
> |
|
183 |
> |
if (.not. allocated(InteractionHash)) then |
184 |
> |
allocate(InteractionHash(nAtypes,nAtypes)) |
185 |
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endif |
186 |
|
|
187 |
+ |
if (.not. allocated(atypeMaxCutoff)) then |
188 |
+ |
allocate(atypeMaxCutoff(nAtypes)) |
189 |
+ |
endif |
190 |
+ |
|
191 |
|
do i = 1, nAtypes |
192 |
< |
call getElementProperty(atypes, i, "is_Directional", thisProperty) |
193 |
< |
PropertyMap(i)%is_Directional = thisProperty |
192 |
> |
call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ) |
193 |
> |
call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect) |
194 |
> |
call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky) |
195 |
> |
call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP) |
196 |
> |
call getElementProperty(atypes, i, "is_GayBerne", i_is_GB) |
197 |
> |
call getElementProperty(atypes, i, "is_EAM", i_is_EAM) |
198 |
> |
call getElementProperty(atypes, i, "is_Shape", i_is_Shape) |
199 |
|
|
200 |
< |
call getElementProperty(atypes, i, "is_LennardJones", thisProperty) |
181 |
< |
PropertyMap(i)%is_LennardJones = thisProperty |
182 |
< |
|
183 |
< |
call getElementProperty(atypes, i, "is_Electrostatic", thisProperty) |
184 |
< |
PropertyMap(i)%is_Electrostatic = thisProperty |
200 |
> |
do j = i, nAtypes |
201 |
|
|
202 |
< |
call getElementProperty(atypes, i, "is_Charge", thisProperty) |
203 |
< |
PropertyMap(i)%is_Charge = thisProperty |
188 |
< |
|
189 |
< |
call getElementProperty(atypes, i, "is_Dipole", thisProperty) |
190 |
< |
PropertyMap(i)%is_Dipole = thisProperty |
202 |
> |
iHash = 0 |
203 |
> |
myRcut = 0.0_dp |
204 |
|
|
205 |
< |
call getElementProperty(atypes, i, "is_Sticky", thisProperty) |
206 |
< |
PropertyMap(i)%is_Sticky = thisProperty |
205 |
> |
call getElementProperty(atypes, j, "is_LennardJones", j_is_LJ) |
206 |
> |
call getElementProperty(atypes, j, "is_Electrostatic", j_is_Elect) |
207 |
> |
call getElementProperty(atypes, j, "is_Sticky", j_is_Sticky) |
208 |
> |
call getElementProperty(atypes, j, "is_StickyPower", j_is_StickyP) |
209 |
> |
call getElementProperty(atypes, j, "is_GayBerne", j_is_GB) |
210 |
> |
call getElementProperty(atypes, j, "is_EAM", j_is_EAM) |
211 |
> |
call getElementProperty(atypes, j, "is_Shape", j_is_Shape) |
212 |
|
|
213 |
< |
call getElementProperty(atypes, i, "is_GayBerne", thisProperty) |
214 |
< |
PropertyMap(i)%is_GayBerne = thisProperty |
213 |
> |
if (i_is_LJ .and. j_is_LJ) then |
214 |
> |
iHash = ior(iHash, LJ_PAIR) |
215 |
> |
endif |
216 |
> |
|
217 |
> |
if (i_is_Elect .and. j_is_Elect) then |
218 |
> |
iHash = ior(iHash, ELECTROSTATIC_PAIR) |
219 |
> |
endif |
220 |
> |
|
221 |
> |
if (i_is_Sticky .and. j_is_Sticky) then |
222 |
> |
iHash = ior(iHash, STICKY_PAIR) |
223 |
> |
endif |
224 |
|
|
225 |
< |
call getElementProperty(atypes, i, "is_EAM", thisProperty) |
226 |
< |
PropertyMap(i)%is_EAM = thisProperty |
225 |
> |
if (i_is_StickyP .and. j_is_StickyP) then |
226 |
> |
iHash = ior(iHash, STICKYPOWER_PAIR) |
227 |
> |
endif |
228 |
|
|
229 |
< |
call getElementProperty(atypes, i, "is_Shape", thisProperty) |
230 |
< |
PropertyMap(i)%is_Shape = thisProperty |
229 |
> |
if (i_is_EAM .and. j_is_EAM) then |
230 |
> |
iHash = ior(iHash, EAM_PAIR) |
231 |
> |
endif |
232 |
|
|
233 |
< |
call getElementProperty(atypes, i, "is_FLARB", thisProperty) |
234 |
< |
PropertyMap(i)%is_FLARB = thisProperty |
233 |
> |
if (i_is_GB .and. j_is_GB) iHash = ior(iHash, GAYBERNE_PAIR) |
234 |
> |
if (i_is_GB .and. j_is_LJ) iHash = ior(iHash, GAYBERNE_LJ) |
235 |
> |
if (i_is_LJ .and. j_is_GB) iHash = ior(iHash, GAYBERNE_LJ) |
236 |
> |
|
237 |
> |
if (i_is_Shape .and. j_is_Shape) iHash = ior(iHash, SHAPE_PAIR) |
238 |
> |
if (i_is_Shape .and. j_is_LJ) iHash = ior(iHash, SHAPE_LJ) |
239 |
> |
if (i_is_LJ .and. j_is_Shape) iHash = ior(iHash, SHAPE_LJ) |
240 |
> |
|
241 |
> |
|
242 |
> |
InteractionHash(i,j) = iHash |
243 |
> |
InteractionHash(j,i) = iHash |
244 |
> |
|
245 |
> |
end do |
246 |
> |
|
247 |
|
end do |
248 |
|
|
249 |
< |
havePropertyMap = .true. |
249 |
> |
haveInteractionHash = .true. |
250 |
> |
end subroutine createInteractionHash |
251 |
|
|
252 |
< |
end subroutine createPropertyMap |
252 |
> |
subroutine createGtypeCutoffMap(stat) |
253 |
> |
|
254 |
> |
integer, intent(out), optional :: stat |
255 |
> |
logical :: i_is_LJ |
256 |
> |
logical :: i_is_Elect |
257 |
> |
logical :: i_is_Sticky |
258 |
> |
logical :: i_is_StickyP |
259 |
> |
logical :: i_is_GB |
260 |
> |
logical :: i_is_EAM |
261 |
> |
logical :: i_is_Shape |
262 |
> |
logical :: GtypeFound |
263 |
> |
|
264 |
> |
integer :: myStatus, nAtypes, i, j, istart, iend, jstart, jend |
265 |
> |
integer :: n_in_i, me_i, ia, g, atom1, nGroupTypes |
266 |
> |
integer :: nGroupsInRow |
267 |
> |
real(kind=dp):: thisSigma, bigSigma, thisRcut, tol, skin |
268 |
> |
real(kind=dp) :: biggestAtypeCutoff |
269 |
> |
|
270 |
> |
stat = 0 |
271 |
> |
if (.not. haveInteractionHash) then |
272 |
> |
call createInteractionHash(myStatus) |
273 |
> |
if (myStatus .ne. 0) then |
274 |
> |
write(default_error, *) 'createInteractionHash failed in doForces!' |
275 |
> |
stat = -1 |
276 |
> |
return |
277 |
> |
endif |
278 |
> |
endif |
279 |
> |
#ifdef IS_MPI |
280 |
> |
nGroupsInRow = getNgroupsInRow(plan_group_row) |
281 |
> |
#endif |
282 |
> |
nAtypes = getSize(atypes) |
283 |
> |
! Set all of the initial cutoffs to zero. |
284 |
> |
atypeMaxCutoff = 0.0_dp |
285 |
> |
do i = 1, nAtypes |
286 |
> |
if (SimHasAtype(i)) then |
287 |
> |
call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ) |
288 |
> |
call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect) |
289 |
> |
call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky) |
290 |
> |
call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP) |
291 |
> |
call getElementProperty(atypes, i, "is_GayBerne", i_is_GB) |
292 |
> |
call getElementProperty(atypes, i, "is_EAM", i_is_EAM) |
293 |
> |
call getElementProperty(atypes, i, "is_Shape", i_is_Shape) |
294 |
> |
|
295 |
> |
|
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 |
> |
|
325 |
> |
if (atypeMaxCutoff(i).gt.biggestAtypeCutoff) then |
326 |
> |
biggestAtypeCutoff = atypeMaxCutoff(i) |
327 |
> |
endif |
328 |
> |
endif |
329 |
> |
enddo |
330 |
> |
|
331 |
> |
nGroupTypes = 0 |
332 |
> |
|
333 |
> |
istart = 1 |
334 |
> |
#ifdef IS_MPI |
335 |
> |
iend = nGroupsInRow |
336 |
> |
#else |
337 |
> |
iend = nGroups |
338 |
> |
#endif |
339 |
> |
|
340 |
> |
!! allocate the groupToGtype and gtypeMaxCutoff here. |
341 |
> |
if(.not.allocated(groupToGtype)) then |
342 |
> |
allocate(groupToGtype(iend)) |
343 |
> |
allocate(groupMaxCutoff(iend)) |
344 |
> |
allocate(gtypeMaxCutoff(iend)) |
345 |
> |
groupMaxCutoff = 0.0_dp |
346 |
> |
gtypeMaxCutoff = 0.0_dp |
347 |
> |
endif |
348 |
> |
!! first we do a single loop over the cutoff groups to find the |
349 |
> |
!! largest cutoff for any atypes present in this group. We also |
350 |
> |
!! create gtypes at this point. |
351 |
> |
|
352 |
> |
tol = 1.0d-6 |
353 |
> |
|
354 |
> |
do i = istart, iend |
355 |
> |
n_in_i = groupStartRow(i+1) - groupStartRow(i) |
356 |
> |
groupMaxCutoff(i) = 0.0_dp |
357 |
> |
do ia = groupStartRow(i), groupStartRow(i+1)-1 |
358 |
> |
atom1 = groupListRow(ia) |
359 |
> |
#ifdef IS_MPI |
360 |
> |
me_i = atid_row(atom1) |
361 |
> |
#else |
362 |
> |
me_i = atid(atom1) |
363 |
> |
#endif |
364 |
> |
if (atypeMaxCutoff(me_i).gt.groupMaxCutoff(i)) then |
365 |
> |
groupMaxCutoff(i)=atypeMaxCutoff(me_i) |
366 |
> |
endif |
367 |
> |
enddo |
368 |
> |
|
369 |
> |
if (nGroupTypes.eq.0) then |
370 |
> |
nGroupTypes = nGroupTypes + 1 |
371 |
> |
gtypeMaxCutoff(nGroupTypes) = groupMaxCutoff(i) |
372 |
> |
groupToGtype(i) = nGroupTypes |
373 |
> |
else |
374 |
> |
GtypeFound = .false. |
375 |
> |
do g = 1, nGroupTypes |
376 |
> |
if ( abs(groupMaxCutoff(i) - gtypeMaxCutoff(g)).lt.tol) then |
377 |
> |
groupToGtype(i) = g |
378 |
> |
GtypeFound = .true. |
379 |
> |
endif |
380 |
> |
enddo |
381 |
> |
if (.not.GtypeFound) then |
382 |
> |
nGroupTypes = nGroupTypes + 1 |
383 |
> |
gtypeMaxCutoff(nGroupTypes) = groupMaxCutoff(i) |
384 |
> |
groupToGtype(i) = nGroupTypes |
385 |
> |
endif |
386 |
> |
endif |
387 |
> |
enddo |
388 |
> |
|
389 |
> |
!! allocate the gtypeCutoffMap here. |
390 |
> |
allocate(gtypeCutoffMap(nGroupTypes,nGroupTypes)) |
391 |
> |
!! then we do a double loop over all the group TYPES to find the cutoff |
392 |
> |
!! map between groups of two types |
393 |
> |
|
394 |
> |
do i = 1, nGroupTypes |
395 |
> |
do j = 1, nGroupTypes |
396 |
> |
|
397 |
> |
select case(cutoffPolicy) |
398 |
> |
case(TRADITIONAL_CUTOFF_POLICY) |
399 |
> |
thisRcut = maxval(gtypeMaxCutoff) |
400 |
> |
case(MIX_CUTOFF_POLICY) |
401 |
> |
thisRcut = 0.5_dp * (gtypeMaxCutoff(i) + gtypeMaxCutoff(j)) |
402 |
> |
case(MAX_CUTOFF_POLICY) |
403 |
> |
thisRcut = max(gtypeMaxCutoff(i), gtypeMaxCutoff(j)) |
404 |
> |
case default |
405 |
> |
call handleError("createGtypeCutoffMap", "Unknown Cutoff Policy") |
406 |
> |
return |
407 |
> |
end select |
408 |
> |
gtypeCutoffMap(i,j)%rcut = thisRcut |
409 |
> |
gtypeCutoffMap(i,j)%rcutsq = thisRcut*thisRcut |
410 |
> |
skin = defaultRlist - defaultRcut |
411 |
> |
gtypeCutoffMap(i,j)%rlistsq = (thisRcut + skin)**2 |
412 |
> |
|
413 |
> |
enddo |
414 |
> |
enddo |
415 |
> |
|
416 |
> |
haveGtypeCutoffMap = .true. |
417 |
> |
end subroutine createGtypeCutoffMap |
418 |
> |
|
419 |
> |
subroutine setDefaultCutoffs(defRcut, defRsw, defRlist, cutPolicy) |
420 |
> |
real(kind=dp),intent(in) :: defRcut, defRsw, defRlist |
421 |
> |
integer, intent(in) :: cutPolicy |
422 |
|
|
423 |
+ |
defaultRcut = defRcut |
424 |
+ |
defaultRsw = defRsw |
425 |
+ |
defaultRlist = defRlist |
426 |
+ |
cutoffPolicy = cutPolicy |
427 |
+ |
rcuti = 1.0_dp / defaultRcut |
428 |
+ |
end subroutine setDefaultCutoffs |
429 |
+ |
|
430 |
+ |
subroutine setCutoffPolicy(cutPolicy) |
431 |
+ |
|
432 |
+ |
integer, intent(in) :: cutPolicy |
433 |
+ |
cutoffPolicy = cutPolicy |
434 |
+ |
call createGtypeCutoffMap() |
435 |
+ |
end subroutine setCutoffPolicy |
436 |
+ |
|
437 |
+ |
|
438 |
|
subroutine setSimVariables() |
439 |
|
SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms() |
214 |
– |
SIM_uses_LennardJones = SimUsesLennardJones() |
215 |
– |
SIM_uses_Electrostatics = SimUsesElectrostatics() |
216 |
– |
SIM_uses_Charges = SimUsesCharges() |
217 |
– |
SIM_uses_Dipoles = SimUsesDipoles() |
218 |
– |
SIM_uses_Sticky = SimUsesSticky() |
219 |
– |
SIM_uses_GayBerne = SimUsesGayBerne() |
440 |
|
SIM_uses_EAM = SimUsesEAM() |
221 |
– |
SIM_uses_Shapes = SimUsesShapes() |
222 |
– |
SIM_uses_FLARB = SimUsesFLARB() |
223 |
– |
SIM_uses_RF = SimUsesRF() |
441 |
|
SIM_requires_postpair_calc = SimRequiresPostpairCalc() |
442 |
|
SIM_requires_prepair_calc = SimRequiresPrepairCalc() |
443 |
|
SIM_uses_PBC = SimUsesPBC() |
444 |
+ |
SIM_uses_RF = SimUsesRF() |
445 |
|
|
446 |
|
haveSIMvariables = .true. |
447 |
|
|
454 |
|
integer :: myStatus |
455 |
|
|
456 |
|
error = 0 |
239 |
– |
|
240 |
– |
if (.not. havePropertyMap) then |
457 |
|
|
458 |
< |
myStatus = 0 |
458 |
> |
if (.not. haveInteractionHash) then |
459 |
> |
myStatus = 0 |
460 |
> |
call createInteractionHash(myStatus) |
461 |
> |
if (myStatus .ne. 0) then |
462 |
> |
write(default_error, *) 'createInteractionHash failed in doForces!' |
463 |
> |
error = -1 |
464 |
> |
return |
465 |
> |
endif |
466 |
> |
endif |
467 |
|
|
468 |
< |
call createPropertyMap(myStatus) |
469 |
< |
|
468 |
> |
if (.not. haveGtypeCutoffMap) then |
469 |
> |
myStatus = 0 |
470 |
> |
call createGtypeCutoffMap(myStatus) |
471 |
|
if (myStatus .ne. 0) then |
472 |
< |
write(default_error, *) 'createPropertyMap failed in doForces!' |
472 |
> |
write(default_error, *) 'createGtypeCutoffMap failed in doForces!' |
473 |
|
error = -1 |
474 |
|
return |
475 |
|
endif |
479 |
|
call setSimVariables() |
480 |
|
endif |
481 |
|
|
482 |
< |
if (.not. haveRlist) then |
483 |
< |
write(default_error, *) 'rList has not been set in doForces!' |
484 |
< |
error = -1 |
485 |
< |
return |
486 |
< |
endif |
482 |
> |
! if (.not. haveRlist) then |
483 |
> |
! write(default_error, *) 'rList has not been set in doForces!' |
484 |
> |
! error = -1 |
485 |
> |
! return |
486 |
> |
! endif |
487 |
|
|
488 |
|
if (.not. haveNeighborList) then |
489 |
|
write(default_error, *) 'neighbor list has not been initialized in doForces!' |
506 |
|
#endif |
507 |
|
return |
508 |
|
end subroutine doReadyCheck |
284 |
– |
|
509 |
|
|
286 |
– |
subroutine init_FF(use_RF_c, thisStat) |
510 |
|
|
511 |
< |
logical, intent(in) :: use_RF_c |
511 |
> |
subroutine init_FF(use_RF, correctionMethod, dampingAlpha, thisStat) |
512 |
|
|
513 |
+ |
logical, intent(in) :: use_RF |
514 |
+ |
integer, intent(in) :: correctionMethod |
515 |
+ |
real(kind=dp), intent(in) :: dampingAlpha |
516 |
|
integer, intent(out) :: thisStat |
517 |
|
integer :: my_status, nMatches |
518 |
|
integer, pointer :: MatchList(:) => null() |
522 |
|
thisStat = 0 |
523 |
|
|
524 |
|
!! Fortran's version of a cast: |
525 |
< |
FF_uses_RF = use_RF_c |
526 |
< |
|
525 |
> |
FF_uses_RF = use_RF |
526 |
> |
|
527 |
> |
!! set the electrostatic correction method |
528 |
> |
select case(coulombicCorrection) |
529 |
> |
case(NONE) |
530 |
> |
corrMethod = 0 |
531 |
> |
case(UNDAMPED_WOLF) |
532 |
> |
corrMethod = 1 |
533 |
> |
case(WOLF) |
534 |
> |
corrMethod = 2 |
535 |
> |
case (REACTION_FIELD) |
536 |
> |
corrMethod = 3 |
537 |
> |
case default |
538 |
> |
call handleError("init_FF", "Unknown Coulombic Correction Method") |
539 |
> |
return |
540 |
> |
end select |
541 |
> |
|
542 |
|
!! init_FF is called *after* all of the atom types have been |
543 |
|
!! defined in atype_module using the new_atype subroutine. |
544 |
|
!! |
545 |
|
!! this will scan through the known atypes and figure out what |
546 |
|
!! interactions are used by the force field. |
547 |
< |
|
547 |
> |
|
548 |
|
FF_uses_DirectionalAtoms = .false. |
308 |
– |
FF_uses_LennardJones = .false. |
309 |
– |
FF_uses_Electrostatic = .false. |
310 |
– |
FF_uses_Charges = .false. |
549 |
|
FF_uses_Dipoles = .false. |
312 |
– |
FF_uses_Sticky = .false. |
550 |
|
FF_uses_GayBerne = .false. |
551 |
|
FF_uses_EAM = .false. |
552 |
< |
FF_uses_Shapes = .false. |
316 |
< |
FF_uses_FLARB = .false. |
317 |
< |
|
552 |
> |
|
553 |
|
call getMatchingElementList(atypes, "is_Directional", .true., & |
554 |
|
nMatches, MatchList) |
555 |
|
if (nMatches .gt. 0) FF_uses_DirectionalAtoms = .true. |
321 |
– |
|
322 |
– |
call getMatchingElementList(atypes, "is_LennardJones", .true., & |
323 |
– |
nMatches, MatchList) |
324 |
– |
if (nMatches .gt. 0) FF_uses_LennardJones = .true. |
325 |
– |
|
326 |
– |
call getMatchingElementList(atypes, "is_Electrostatic", .true., & |
327 |
– |
nMatches, MatchList) |
328 |
– |
if (nMatches .gt. 0) then |
329 |
– |
FF_uses_Electrostatic = .true. |
330 |
– |
endif |
556 |
|
|
332 |
– |
call getMatchingElementList(atypes, "is_Charge", .true., & |
333 |
– |
nMatches, MatchList) |
334 |
– |
if (nMatches .gt. 0) then |
335 |
– |
FF_uses_charges = .true. |
336 |
– |
FF_uses_electrostatic = .true. |
337 |
– |
endif |
338 |
– |
|
557 |
|
call getMatchingElementList(atypes, "is_Dipole", .true., & |
558 |
|
nMatches, MatchList) |
559 |
< |
if (nMatches .gt. 0) then |
342 |
< |
FF_uses_dipoles = .true. |
343 |
< |
FF_uses_electrostatic = .true. |
344 |
< |
FF_uses_DirectionalAtoms = .true. |
345 |
< |
endif |
559 |
> |
if (nMatches .gt. 0) FF_uses_Dipoles = .true. |
560 |
|
|
347 |
– |
call getMatchingElementList(atypes, "is_Sticky", .true., nMatches, & |
348 |
– |
MatchList) |
349 |
– |
if (nMatches .gt. 0) then |
350 |
– |
FF_uses_Sticky = .true. |
351 |
– |
FF_uses_DirectionalAtoms = .true. |
352 |
– |
endif |
353 |
– |
|
561 |
|
call getMatchingElementList(atypes, "is_GayBerne", .true., & |
562 |
|
nMatches, MatchList) |
563 |
< |
if (nMatches .gt. 0) then |
564 |
< |
FF_uses_GayBerne = .true. |
358 |
< |
FF_uses_DirectionalAtoms = .true. |
359 |
< |
endif |
360 |
< |
|
563 |
> |
if (nMatches .gt. 0) FF_uses_GayBerne = .true. |
564 |
> |
|
565 |
|
call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList) |
566 |
|
if (nMatches .gt. 0) FF_uses_EAM = .true. |
363 |
– |
|
364 |
– |
call getMatchingElementList(atypes, "is_Shape", .true., & |
365 |
– |
nMatches, MatchList) |
366 |
– |
if (nMatches .gt. 0) then |
367 |
– |
FF_uses_Shapes = .true. |
368 |
– |
FF_uses_DirectionalAtoms = .true. |
369 |
– |
endif |
567 |
|
|
371 |
– |
call getMatchingElementList(atypes, "is_FLARB", .true., & |
372 |
– |
nMatches, MatchList) |
373 |
– |
if (nMatches .gt. 0) FF_uses_FLARB = .true. |
568 |
|
|
375 |
– |
!! Assume sanity (for the sake of argument) |
569 |
|
haveSaneForceField = .true. |
570 |
< |
|
570 |
> |
|
571 |
|
!! check to make sure the FF_uses_RF setting makes sense |
572 |
< |
|
573 |
< |
if (FF_uses_dipoles) then |
572 |
> |
|
573 |
> |
if (FF_uses_Dipoles) then |
574 |
|
if (FF_uses_RF) then |
575 |
|
dielect = getDielect() |
576 |
|
call initialize_rf(dielect) |
577 |
|
endif |
578 |
|
else |
579 |
< |
if (FF_uses_RF) then |
579 |
> |
if ((corrMethod == 3) .or. FF_uses_RF) then |
580 |
|
write(default_error,*) 'Using Reaction Field with no dipoles? Huh?' |
581 |
|
thisStat = -1 |
582 |
|
haveSaneForceField = .false. |
583 |
|
return |
584 |
|
endif |
585 |
< |
endif |
585 |
> |
endif |
586 |
|
|
394 |
– |
!sticky module does not contain check_sticky_FF anymore |
395 |
– |
!if (FF_uses_sticky) then |
396 |
– |
! call check_sticky_FF(my_status) |
397 |
– |
! if (my_status /= 0) then |
398 |
– |
! thisStat = -1 |
399 |
– |
! haveSaneForceField = .false. |
400 |
– |
! return |
401 |
– |
! end if |
402 |
– |
!endif |
403 |
– |
|
587 |
|
if (FF_uses_EAM) then |
588 |
< |
call init_EAM_FF(my_status) |
588 |
> |
call init_EAM_FF(my_status) |
589 |
|
if (my_status /= 0) then |
590 |
|
write(default_error, *) "init_EAM_FF returned a bad status" |
591 |
|
thisStat = -1 |
603 |
|
endif |
604 |
|
endif |
605 |
|
|
423 |
– |
if (FF_uses_GayBerne .and. FF_uses_LennardJones) then |
424 |
– |
endif |
425 |
– |
|
606 |
|
if (.not. haveNeighborList) then |
607 |
|
!! Create neighbor lists |
608 |
|
call expandNeighborList(nLocal, my_status) |
612 |
|
return |
613 |
|
endif |
614 |
|
haveNeighborList = .true. |
615 |
< |
endif |
616 |
< |
|
615 |
> |
endif |
616 |
> |
|
617 |
|
end subroutine init_FF |
438 |
– |
|
618 |
|
|
619 |
+ |
|
620 |
|
!! Does force loop over i,j pairs. Calls do_pair to calculates forces. |
621 |
|
!-------------------------------------------------------------> |
622 |
|
subroutine do_force_loop(q, q_group, A, eFrame, f, t, tau, pot, & |
666 |
|
integer :: localError |
667 |
|
integer :: propPack_i, propPack_j |
668 |
|
integer :: loopStart, loopEnd, loop |
669 |
< |
|
669 |
> |
integer :: iHash |
670 |
|
real(kind=dp) :: listSkin = 1.0 |
671 |
< |
|
671 |
> |
|
672 |
|
!! initialize local variables |
673 |
< |
|
673 |
> |
|
674 |
|
#ifdef IS_MPI |
675 |
|
pot_local = 0.0_dp |
676 |
|
nAtomsInRow = getNatomsInRow(plan_atom_row) |
680 |
|
#else |
681 |
|
natoms = nlocal |
682 |
|
#endif |
683 |
< |
|
683 |
> |
|
684 |
|
call doReadyCheck(localError) |
685 |
|
if ( localError .ne. 0 ) then |
686 |
|
call handleError("do_force_loop", "Not Initialized") |
688 |
|
return |
689 |
|
end if |
690 |
|
call zero_work_arrays() |
691 |
< |
|
691 |
> |
|
692 |
|
do_pot = do_pot_c |
693 |
|
do_stress = do_stress_c |
694 |
< |
|
694 |
> |
|
695 |
|
! Gather all information needed by all force loops: |
696 |
< |
|
696 |
> |
|
697 |
|
#ifdef IS_MPI |
698 |
< |
|
698 |
> |
|
699 |
|
call gather(q, q_Row, plan_atom_row_3d) |
700 |
|
call gather(q, q_Col, plan_atom_col_3d) |
701 |
|
|
702 |
|
call gather(q_group, q_group_Row, plan_group_row_3d) |
703 |
|
call gather(q_group, q_group_Col, plan_group_col_3d) |
704 |
< |
|
704 |
> |
|
705 |
|
if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then |
706 |
|
call gather(eFrame, eFrame_Row, plan_atom_row_rotation) |
707 |
|
call gather(eFrame, eFrame_Col, plan_atom_col_rotation) |
708 |
< |
|
708 |
> |
|
709 |
|
call gather(A, A_Row, plan_atom_row_rotation) |
710 |
|
call gather(A, A_Col, plan_atom_col_rotation) |
711 |
|
endif |
712 |
< |
|
712 |
> |
|
713 |
|
#endif |
714 |
< |
|
714 |
> |
|
715 |
|
!! Begin force loop timing: |
716 |
|
#ifdef PROFILE |
717 |
|
call cpu_time(forceTimeInitial) |
718 |
|
nloops = nloops + 1 |
719 |
|
#endif |
720 |
< |
|
720 |
> |
|
721 |
|
loopEnd = PAIR_LOOP |
722 |
|
if (FF_RequiresPrepairCalc() .and. SIM_requires_prepair_calc) then |
723 |
|
loopStart = PREPAIR_LOOP |
732 |
|
if (loop .eq. loopStart) then |
733 |
|
#ifdef IS_MPI |
734 |
|
call checkNeighborList(nGroupsInRow, q_group_row, listSkin, & |
735 |
< |
update_nlist) |
735 |
> |
update_nlist) |
736 |
|
#else |
737 |
|
call checkNeighborList(nGroups, q_group, listSkin, & |
738 |
< |
update_nlist) |
738 |
> |
update_nlist) |
739 |
|
#endif |
740 |
|
endif |
741 |
< |
|
741 |
> |
|
742 |
|
if (update_nlist) then |
743 |
|
!! save current configuration and construct neighbor list |
744 |
|
#ifdef IS_MPI |
749 |
|
neighborListSize = size(list) |
750 |
|
nlist = 0 |
751 |
|
endif |
752 |
< |
|
752 |
> |
|
753 |
|
istart = 1 |
754 |
|
#ifdef IS_MPI |
755 |
|
iend = nGroupsInRow |
759 |
|
outer: do i = istart, iend |
760 |
|
|
761 |
|
if (update_nlist) point(i) = nlist + 1 |
762 |
< |
|
762 |
> |
|
763 |
|
n_in_i = groupStartRow(i+1) - groupStartRow(i) |
764 |
< |
|
764 |
> |
|
765 |
|
if (update_nlist) then |
766 |
|
#ifdef IS_MPI |
767 |
|
jstart = 1 |
776 |
|
! make sure group i has neighbors |
777 |
|
if (jstart .gt. jend) cycle outer |
778 |
|
endif |
779 |
< |
|
779 |
> |
|
780 |
|
do jnab = jstart, jend |
781 |
|
if (update_nlist) then |
782 |
|
j = jnab |
785 |
|
endif |
786 |
|
|
787 |
|
#ifdef IS_MPI |
788 |
+ |
me_j = atid_col(j) |
789 |
|
call get_interatomic_vector(q_group_Row(:,i), & |
790 |
|
q_group_Col(:,j), d_grp, rgrpsq) |
791 |
|
#else |
792 |
+ |
me_j = atid(j) |
793 |
|
call get_interatomic_vector(q_group(:,i), & |
794 |
|
q_group(:,j), d_grp, rgrpsq) |
795 |
|
#endif |
796 |
|
|
797 |
< |
if (rgrpsq < rlistsq) then |
797 |
> |
if (rgrpsq < gtypeCutoffMap(groupToGtype(i),groupToGtype(j))%rListsq) then |
798 |
|
if (update_nlist) then |
799 |
|
nlist = nlist + 1 |
800 |
< |
|
800 |
> |
|
801 |
|
if (nlist > neighborListSize) then |
802 |
|
#ifdef IS_MPI |
803 |
|
call expandNeighborList(nGroupsInRow, listerror) |
811 |
|
end if |
812 |
|
neighborListSize = size(list) |
813 |
|
endif |
814 |
< |
|
814 |
> |
|
815 |
|
list(nlist) = j |
816 |
|
endif |
817 |
< |
|
817 |
> |
|
818 |
|
if (loop .eq. PAIR_LOOP) then |
819 |
|
vij = 0.0d0 |
820 |
|
fij(1:3) = 0.0d0 |
821 |
|
endif |
822 |
< |
|
822 |
> |
|
823 |
|
call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, & |
824 |
|
in_switching_region) |
825 |
< |
|
825 |
> |
|
826 |
|
n_in_j = groupStartCol(j+1) - groupStartCol(j) |
827 |
< |
|
827 |
> |
|
828 |
|
do ia = groupStartRow(i), groupStartRow(i+1)-1 |
829 |
< |
|
829 |
> |
|
830 |
|
atom1 = groupListRow(ia) |
831 |
< |
|
831 |
> |
|
832 |
|
inner: do jb = groupStartCol(j), groupStartCol(j+1)-1 |
833 |
< |
|
833 |
> |
|
834 |
|
atom2 = groupListCol(jb) |
835 |
< |
|
835 |
> |
|
836 |
|
if (skipThisPair(atom1, atom2)) cycle inner |
837 |
|
|
838 |
|
if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then |
874 |
|
endif |
875 |
|
enddo inner |
876 |
|
enddo |
877 |
< |
|
877 |
> |
|
878 |
|
if (loop .eq. PAIR_LOOP) then |
879 |
|
if (in_switching_region) then |
880 |
|
swderiv = vij*dswdr/rgrp |
881 |
|
fij(1) = fij(1) + swderiv*d_grp(1) |
882 |
|
fij(2) = fij(2) + swderiv*d_grp(2) |
883 |
|
fij(3) = fij(3) + swderiv*d_grp(3) |
884 |
< |
|
884 |
> |
|
885 |
|
do ia=groupStartRow(i), groupStartRow(i+1)-1 |
886 |
|
atom1=groupListRow(ia) |
887 |
|
mf = mfactRow(atom1) |
895 |
|
f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf |
896 |
|
#endif |
897 |
|
enddo |
898 |
< |
|
898 |
> |
|
899 |
|
do jb=groupStartCol(j), groupStartCol(j+1)-1 |
900 |
|
atom2=groupListCol(jb) |
901 |
|
mf = mfactCol(atom2) |
910 |
|
#endif |
911 |
|
enddo |
912 |
|
endif |
913 |
< |
|
913 |
> |
|
914 |
|
if (do_stress) call add_stress_tensor(d_grp, fij) |
915 |
|
endif |
916 |
|
end if |
917 |
|
enddo |
918 |
|
enddo outer |
919 |
< |
|
919 |
> |
|
920 |
|
if (update_nlist) then |
921 |
|
#ifdef IS_MPI |
922 |
|
point(nGroupsInRow + 1) = nlist + 1 |
930 |
|
update_nlist = .false. |
931 |
|
endif |
932 |
|
endif |
933 |
< |
|
933 |
> |
|
934 |
|
if (loop .eq. PREPAIR_LOOP) then |
935 |
|
call do_preforce(nlocal, pot) |
936 |
|
endif |
937 |
< |
|
937 |
> |
|
938 |
|
enddo |
939 |
< |
|
939 |
> |
|
940 |
|
!! Do timing |
941 |
|
#ifdef PROFILE |
942 |
|
call cpu_time(forceTimeFinal) |
943 |
|
forceTime = forceTime + forceTimeFinal - forceTimeInitial |
944 |
|
#endif |
945 |
< |
|
945 |
> |
|
946 |
|
#ifdef IS_MPI |
947 |
|
!!distribute forces |
948 |
< |
|
948 |
> |
|
949 |
|
f_temp = 0.0_dp |
950 |
|
call scatter(f_Row,f_temp,plan_atom_row_3d) |
951 |
|
do i = 1,nlocal |
952 |
|
f(1:3,i) = f(1:3,i) + f_temp(1:3,i) |
953 |
|
end do |
954 |
< |
|
954 |
> |
|
955 |
|
f_temp = 0.0_dp |
956 |
|
call scatter(f_Col,f_temp,plan_atom_col_3d) |
957 |
|
do i = 1,nlocal |
958 |
|
f(1:3,i) = f(1:3,i) + f_temp(1:3,i) |
959 |
|
end do |
960 |
< |
|
960 |
> |
|
961 |
|
if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then |
962 |
|
t_temp = 0.0_dp |
963 |
|
call scatter(t_Row,t_temp,plan_atom_row_3d) |
966 |
|
end do |
967 |
|
t_temp = 0.0_dp |
968 |
|
call scatter(t_Col,t_temp,plan_atom_col_3d) |
969 |
< |
|
969 |
> |
|
970 |
|
do i = 1,nlocal |
971 |
|
t(1:3,i) = t(1:3,i) + t_temp(1:3,i) |
972 |
|
end do |
973 |
|
endif |
974 |
< |
|
974 |
> |
|
975 |
|
if (do_pot) then |
976 |
|
! scatter/gather pot_row into the members of my column |
977 |
|
call scatter(pot_Row, pot_Temp, plan_atom_row) |
978 |
< |
|
978 |
> |
|
979 |
|
! scatter/gather pot_local into all other procs |
980 |
|
! add resultant to get total pot |
981 |
|
do i = 1, nlocal |
982 |
|
pot_local = pot_local + pot_Temp(i) |
983 |
|
enddo |
984 |
< |
|
984 |
> |
|
985 |
|
pot_Temp = 0.0_DP |
986 |
< |
|
986 |
> |
|
987 |
|
call scatter(pot_Col, pot_Temp, plan_atom_col) |
988 |
|
do i = 1, nlocal |
989 |
|
pot_local = pot_local + pot_Temp(i) |
990 |
|
enddo |
991 |
< |
|
991 |
> |
|
992 |
|
endif |
993 |
|
#endif |
994 |
< |
|
994 |
> |
|
995 |
|
if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then |
996 |
< |
|
997 |
< |
if (FF_uses_RF .and. SIM_uses_RF) then |
998 |
< |
|
996 |
> |
|
997 |
> |
if ((FF_uses_RF .and. SIM_uses_RF) .or. (corrMethod == 3)) then |
998 |
> |
|
999 |
|
#ifdef IS_MPI |
1000 |
|
call scatter(rf_Row,rf,plan_atom_row_3d) |
1001 |
|
call scatter(rf_Col,rf_Temp,plan_atom_col_3d) |
1003 |
|
rf(1:3,i) = rf(1:3,i) + rf_Temp(1:3,i) |
1004 |
|
end do |
1005 |
|
#endif |
1006 |
< |
|
1006 |
> |
|
1007 |
|
do i = 1, nLocal |
1008 |
< |
|
1008 |
> |
|
1009 |
|
rfpot = 0.0_DP |
1010 |
|
#ifdef IS_MPI |
1011 |
|
me_i = atid_row(i) |
1012 |
|
#else |
1013 |
|
me_i = atid(i) |
1014 |
|
#endif |
1015 |
+ |
iHash = InteractionHash(me_i,me_j) |
1016 |
|
|
1017 |
< |
if (PropertyMap(me_i)%is_Dipole) then |
1018 |
< |
|
1017 |
> |
if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then |
1018 |
> |
|
1019 |
|
mu_i = getDipoleMoment(me_i) |
1020 |
< |
|
1020 |
> |
|
1021 |
|
!! The reaction field needs to include a self contribution |
1022 |
|
!! to the field: |
1023 |
|
call accumulate_self_rf(i, mu_i, eFrame) |
1028 |
|
pot_local = pot_local + rfpot |
1029 |
|
#else |
1030 |
|
pot = pot + rfpot |
1031 |
< |
|
1031 |
> |
|
1032 |
|
#endif |
1033 |
< |
endif |
1033 |
> |
endif |
1034 |
|
enddo |
1035 |
|
endif |
1036 |
|
endif |
1037 |
< |
|
1038 |
< |
|
1037 |
> |
|
1038 |
> |
|
1039 |
|
#ifdef IS_MPI |
1040 |
< |
|
1040 |
> |
|
1041 |
|
if (do_pot) then |
1042 |
|
pot = pot + pot_local |
1043 |
|
!! we assume the c code will do the allreduce to get the total potential |
1044 |
|
!! we could do it right here if we needed to... |
1045 |
|
endif |
1046 |
< |
|
1046 |
> |
|
1047 |
|
if (do_stress) then |
1048 |
|
call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, & |
1049 |
|
mpi_comm_world,mpi_err) |
1050 |
|
call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, & |
1051 |
|
mpi_comm_world,mpi_err) |
1052 |
|
endif |
1053 |
< |
|
1053 |
> |
|
1054 |
|
#else |
1055 |
< |
|
1055 |
> |
|
1056 |
|
if (do_stress) then |
1057 |
|
tau = tau_Temp |
1058 |
|
virial = virial_Temp |
1059 |
|
endif |
1060 |
< |
|
1060 |
> |
|
1061 |
|
#endif |
1062 |
< |
|
1062 |
> |
|
1063 |
|
end subroutine do_force_loop |
1064 |
< |
|
1064 |
> |
|
1065 |
|
subroutine do_pair(i, j, rijsq, d, sw, do_pot, & |
1066 |
|
eFrame, A, f, t, pot, vpair, fpair) |
1067 |
|
|
1080 |
|
real ( kind = dp ), intent(inout) :: d(3) |
1081 |
|
integer :: me_i, me_j |
1082 |
|
|
1083 |
+ |
integer :: iHash |
1084 |
+ |
|
1085 |
|
r = sqrt(rijsq) |
1086 |
|
vpair = 0.0d0 |
1087 |
|
fpair(1:3) = 0.0d0 |
1094 |
|
me_j = atid(j) |
1095 |
|
#endif |
1096 |
|
|
1097 |
< |
! write(*,*) i, j, me_i, me_j |
1098 |
< |
|
1099 |
< |
if (FF_uses_LennardJones .and. SIM_uses_LennardJones) then |
1100 |
< |
|
1101 |
< |
if ( PropertyMap(me_i)%is_LennardJones .and. & |
917 |
< |
PropertyMap(me_j)%is_LennardJones ) then |
918 |
< |
call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot) |
919 |
< |
endif |
920 |
< |
|
921 |
< |
endif |
922 |
< |
|
923 |
< |
if (FF_uses_charges .and. SIM_uses_charges) then |
924 |
< |
|
925 |
< |
if (PropertyMap(me_i)%is_Charge .and. PropertyMap(me_j)%is_Charge) then |
926 |
< |
call do_charge_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
927 |
< |
pot, f, do_pot) |
928 |
< |
endif |
929 |
< |
|
930 |
< |
endif |
931 |
< |
|
932 |
< |
if (FF_uses_dipoles .and. SIM_uses_dipoles) then |
933 |
< |
|
934 |
< |
if ( PropertyMap(me_i)%is_Dipole .and. PropertyMap(me_j)%is_Dipole) then |
935 |
< |
call do_dipole_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
936 |
< |
pot, eFrame, f, t, do_pot) |
937 |
< |
if (FF_uses_RF .and. SIM_uses_RF) then |
938 |
< |
call accumulate_rf(i, j, r, eFrame, sw) |
939 |
< |
call rf_correct_forces(i, j, d, r, eFrame, sw, f, fpair) |
940 |
< |
endif |
941 |
< |
endif |
1097 |
> |
iHash = InteractionHash(me_i, me_j) |
1098 |
> |
|
1099 |
> |
if ( iand(iHash, LJ_PAIR).ne.0 ) then |
1100 |
> |
call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot) |
1101 |
> |
endif |
1102 |
|
|
1103 |
< |
endif |
1103 |
> |
if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then |
1104 |
> |
call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1105 |
> |
pot, eFrame, f, t, do_pot, corrMethod, rcuti) |
1106 |
|
|
1107 |
< |
if (FF_uses_Sticky .and. SIM_uses_sticky) then |
1107 |
> |
if ((FF_uses_RF .and. SIM_uses_RF) .or. (corrMethod == 3)) then |
1108 |
|
|
1109 |
< |
if ( PropertyMap(me_i)%is_Sticky .and. PropertyMap(me_j)%is_Sticky) then |
1110 |
< |
call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1111 |
< |
pot, A, f, t, do_pot) |
1109 |
> |
! CHECK ME (RF needs to know about all electrostatic types) |
1110 |
> |
call accumulate_rf(i, j, r, eFrame, sw) |
1111 |
> |
call rf_correct_forces(i, j, d, r, eFrame, sw, f, fpair) |
1112 |
|
endif |
1113 |
< |
|
1113 |
> |
|
1114 |
|
endif |
1115 |
|
|
1116 |
+ |
if ( iand(iHash, STICKY_PAIR).ne.0 ) then |
1117 |
+ |
call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1118 |
+ |
pot, A, f, t, do_pot) |
1119 |
+ |
endif |
1120 |
|
|
1121 |
< |
if (FF_uses_GayBerne .and. SIM_uses_GayBerne) then |
1122 |
< |
|
1123 |
< |
if ( PropertyMap(me_i)%is_GayBerne .and. & |
958 |
< |
PropertyMap(me_j)%is_GayBerne) then |
959 |
< |
call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
960 |
< |
pot, A, f, t, do_pot) |
961 |
< |
endif |
962 |
< |
|
1121 |
> |
if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then |
1122 |
> |
call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1123 |
> |
pot, A, f, t, do_pot) |
1124 |
|
endif |
1125 |
+ |
|
1126 |
+ |
if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then |
1127 |
+ |
call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1128 |
+ |
pot, A, f, t, do_pot) |
1129 |
+ |
endif |
1130 |
|
|
1131 |
< |
if (FF_uses_EAM .and. SIM_uses_EAM) then |
1132 |
< |
|
1133 |
< |
if ( PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) then |
968 |
< |
call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, & |
969 |
< |
do_pot) |
970 |
< |
endif |
971 |
< |
|
1131 |
> |
if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then |
1132 |
> |
! call do_gblj_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1133 |
> |
! pot, A, f, t, do_pot) |
1134 |
|
endif |
1135 |
|
|
1136 |
+ |
if ( iand(iHash, EAM_PAIR).ne.0 ) then |
1137 |
+ |
call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, & |
1138 |
+ |
do_pot) |
1139 |
+ |
endif |
1140 |
|
|
1141 |
< |
! write(*,*) PropertyMap(me_i)%is_Shape,PropertyMap(me_j)%is_Shape |
1141 |
> |
if ( iand(iHash, SHAPE_PAIR).ne.0 ) then |
1142 |
> |
call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1143 |
> |
pot, A, f, t, do_pot) |
1144 |
> |
endif |
1145 |
|
|
1146 |
< |
if (FF_uses_Shapes .and. SIM_uses_Shapes) then |
1147 |
< |
if ( PropertyMap(me_i)%is_Shape .and. & |
1148 |
< |
PropertyMap(me_j)%is_Shape ) then |
980 |
< |
call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
981 |
< |
pot, A, f, t, do_pot) |
982 |
< |
endif |
983 |
< |
|
1146 |
> |
if ( iand(iHash, SHAPE_LJ).ne.0 ) then |
1147 |
> |
call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1148 |
> |
pot, A, f, t, do_pot) |
1149 |
|
endif |
1150 |
|
|
1151 |
|
end subroutine do_pair |
1153 |
|
subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, & |
1154 |
|
do_pot, do_stress, eFrame, A, f, t, pot) |
1155 |
|
|
1156 |
< |
real( kind = dp ) :: pot, sw |
1157 |
< |
real( kind = dp ), dimension(9,nLocal) :: eFrame |
1158 |
< |
real (kind=dp), dimension(9,nLocal) :: A |
1159 |
< |
real (kind=dp), dimension(3,nLocal) :: f |
1160 |
< |
real (kind=dp), dimension(3,nLocal) :: t |
996 |
< |
|
997 |
< |
logical, intent(inout) :: do_pot, do_stress |
998 |
< |
integer, intent(in) :: i, j |
999 |
< |
real ( kind = dp ), intent(inout) :: rijsq, rcijsq |
1000 |
< |
real ( kind = dp ) :: r, rc |
1001 |
< |
real ( kind = dp ), intent(inout) :: d(3), dc(3) |
1002 |
< |
|
1003 |
< |
logical :: is_EAM_i, is_EAM_j |
1004 |
< |
|
1005 |
< |
integer :: me_i, me_j |
1006 |
< |
|
1156 |
> |
real( kind = dp ) :: pot, sw |
1157 |
> |
real( kind = dp ), dimension(9,nLocal) :: eFrame |
1158 |
> |
real (kind=dp), dimension(9,nLocal) :: A |
1159 |
> |
real (kind=dp), dimension(3,nLocal) :: f |
1160 |
> |
real (kind=dp), dimension(3,nLocal) :: t |
1161 |
|
|
1162 |
+ |
logical, intent(inout) :: do_pot, do_stress |
1163 |
+ |
integer, intent(in) :: i, j |
1164 |
+ |
real ( kind = dp ), intent(inout) :: rijsq, rcijsq |
1165 |
+ |
real ( kind = dp ) :: r, rc |
1166 |
+ |
real ( kind = dp ), intent(inout) :: d(3), dc(3) |
1167 |
+ |
|
1168 |
+ |
integer :: me_i, me_j, iHash |
1169 |
+ |
|
1170 |
|
r = sqrt(rijsq) |
1009 |
– |
if (SIM_uses_molecular_cutoffs) then |
1010 |
– |
rc = sqrt(rcijsq) |
1011 |
– |
else |
1012 |
– |
rc = r |
1013 |
– |
endif |
1014 |
– |
|
1171 |
|
|
1172 |
|
#ifdef IS_MPI |
1173 |
< |
me_i = atid_row(i) |
1174 |
< |
me_j = atid_col(j) |
1173 |
> |
me_i = atid_row(i) |
1174 |
> |
me_j = atid_col(j) |
1175 |
|
#else |
1176 |
< |
me_i = atid(i) |
1177 |
< |
me_j = atid(j) |
1176 |
> |
me_i = atid(i) |
1177 |
> |
me_j = atid(j) |
1178 |
|
#endif |
1179 |
< |
|
1180 |
< |
if (FF_uses_EAM .and. SIM_uses_EAM) then |
1181 |
< |
|
1182 |
< |
if (PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) & |
1183 |
< |
call calc_EAM_prepair_rho(i, j, d, r, rijsq ) |
1184 |
< |
|
1185 |
< |
endif |
1186 |
< |
|
1187 |
< |
end subroutine do_prepair |
1188 |
< |
|
1189 |
< |
|
1190 |
< |
subroutine do_preforce(nlocal,pot) |
1191 |
< |
integer :: nlocal |
1192 |
< |
real( kind = dp ) :: pot |
1193 |
< |
|
1194 |
< |
if (FF_uses_EAM .and. SIM_uses_EAM) then |
1195 |
< |
call calc_EAM_preforce_Frho(nlocal,pot) |
1196 |
< |
endif |
1197 |
< |
|
1198 |
< |
|
1199 |
< |
end subroutine do_preforce |
1200 |
< |
|
1201 |
< |
|
1202 |
< |
subroutine get_interatomic_vector(q_i, q_j, d, r_sq) |
1203 |
< |
|
1204 |
< |
real (kind = dp), dimension(3) :: q_i |
1205 |
< |
real (kind = dp), dimension(3) :: q_j |
1206 |
< |
real ( kind = dp ), intent(out) :: r_sq |
1207 |
< |
real( kind = dp ) :: d(3), scaled(3) |
1208 |
< |
integer i |
1209 |
< |
|
1210 |
< |
d(1:3) = q_j(1:3) - q_i(1:3) |
1211 |
< |
|
1212 |
< |
! Wrap back into periodic box if necessary |
1213 |
< |
if ( SIM_uses_PBC ) then |
1214 |
< |
|
1215 |
< |
if( .not.boxIsOrthorhombic ) then |
1216 |
< |
! calc the scaled coordinates. |
1217 |
< |
|
1218 |
< |
scaled = matmul(HmatInv, d) |
1219 |
< |
|
1220 |
< |
! wrap the scaled coordinates |
1221 |
< |
|
1222 |
< |
scaled = scaled - anint(scaled) |
1223 |
< |
|
1224 |
< |
|
1225 |
< |
! calc the wrapped real coordinates from the wrapped scaled |
1226 |
< |
! coordinates |
1227 |
< |
|
1228 |
< |
d = matmul(Hmat,scaled) |
1229 |
< |
|
1230 |
< |
else |
1231 |
< |
! calc the scaled coordinates. |
1232 |
< |
|
1233 |
< |
do i = 1, 3 |
1234 |
< |
scaled(i) = d(i) * HmatInv(i,i) |
1235 |
< |
|
1236 |
< |
! wrap the scaled coordinates |
1237 |
< |
|
1238 |
< |
scaled(i) = scaled(i) - anint(scaled(i)) |
1239 |
< |
|
1240 |
< |
! calc the wrapped real coordinates from the wrapped scaled |
1241 |
< |
! coordinates |
1242 |
< |
|
1243 |
< |
d(i) = scaled(i)*Hmat(i,i) |
1244 |
< |
enddo |
1245 |
< |
endif |
1246 |
< |
|
1247 |
< |
endif |
1248 |
< |
|
1249 |
< |
r_sq = dot_product(d,d) |
1250 |
< |
|
1251 |
< |
end subroutine get_interatomic_vector |
1252 |
< |
|
1253 |
< |
subroutine zero_work_arrays() |
1098 |
< |
|
1179 |
> |
|
1180 |
> |
iHash = InteractionHash(me_i, me_j) |
1181 |
> |
|
1182 |
> |
if ( iand(iHash, EAM_PAIR).ne.0 ) then |
1183 |
> |
call calc_EAM_prepair_rho(i, j, d, r, rijsq ) |
1184 |
> |
endif |
1185 |
> |
|
1186 |
> |
end subroutine do_prepair |
1187 |
> |
|
1188 |
> |
|
1189 |
> |
subroutine do_preforce(nlocal,pot) |
1190 |
> |
integer :: nlocal |
1191 |
> |
real( kind = dp ) :: pot |
1192 |
> |
|
1193 |
> |
if (FF_uses_EAM .and. SIM_uses_EAM) then |
1194 |
> |
call calc_EAM_preforce_Frho(nlocal,pot) |
1195 |
> |
endif |
1196 |
> |
|
1197 |
> |
|
1198 |
> |
end subroutine do_preforce |
1199 |
> |
|
1200 |
> |
|
1201 |
> |
subroutine get_interatomic_vector(q_i, q_j, d, r_sq) |
1202 |
> |
|
1203 |
> |
real (kind = dp), dimension(3) :: q_i |
1204 |
> |
real (kind = dp), dimension(3) :: q_j |
1205 |
> |
real ( kind = dp ), intent(out) :: r_sq |
1206 |
> |
real( kind = dp ) :: d(3), scaled(3) |
1207 |
> |
integer i |
1208 |
> |
|
1209 |
> |
d(1:3) = q_j(1:3) - q_i(1:3) |
1210 |
> |
|
1211 |
> |
! Wrap back into periodic box if necessary |
1212 |
> |
if ( SIM_uses_PBC ) then |
1213 |
> |
|
1214 |
> |
if( .not.boxIsOrthorhombic ) then |
1215 |
> |
! calc the scaled coordinates. |
1216 |
> |
|
1217 |
> |
scaled = matmul(HmatInv, d) |
1218 |
> |
|
1219 |
> |
! wrap the scaled coordinates |
1220 |
> |
|
1221 |
> |
scaled = scaled - anint(scaled) |
1222 |
> |
|
1223 |
> |
|
1224 |
> |
! calc the wrapped real coordinates from the wrapped scaled |
1225 |
> |
! coordinates |
1226 |
> |
|
1227 |
> |
d = matmul(Hmat,scaled) |
1228 |
> |
|
1229 |
> |
else |
1230 |
> |
! calc the scaled coordinates. |
1231 |
> |
|
1232 |
> |
do i = 1, 3 |
1233 |
> |
scaled(i) = d(i) * HmatInv(i,i) |
1234 |
> |
|
1235 |
> |
! wrap the scaled coordinates |
1236 |
> |
|
1237 |
> |
scaled(i) = scaled(i) - anint(scaled(i)) |
1238 |
> |
|
1239 |
> |
! calc the wrapped real coordinates from the wrapped scaled |
1240 |
> |
! coordinates |
1241 |
> |
|
1242 |
> |
d(i) = scaled(i)*Hmat(i,i) |
1243 |
> |
enddo |
1244 |
> |
endif |
1245 |
> |
|
1246 |
> |
endif |
1247 |
> |
|
1248 |
> |
r_sq = dot_product(d,d) |
1249 |
> |
|
1250 |
> |
end subroutine get_interatomic_vector |
1251 |
> |
|
1252 |
> |
subroutine zero_work_arrays() |
1253 |
> |
|
1254 |
|
#ifdef IS_MPI |
1100 |
– |
|
1101 |
– |
q_Row = 0.0_dp |
1102 |
– |
q_Col = 0.0_dp |
1255 |
|
|
1256 |
< |
q_group_Row = 0.0_dp |
1257 |
< |
q_group_Col = 0.0_dp |
1258 |
< |
|
1259 |
< |
eFrame_Row = 0.0_dp |
1260 |
< |
eFrame_Col = 0.0_dp |
1261 |
< |
|
1262 |
< |
A_Row = 0.0_dp |
1263 |
< |
A_Col = 0.0_dp |
1264 |
< |
|
1265 |
< |
f_Row = 0.0_dp |
1266 |
< |
f_Col = 0.0_dp |
1267 |
< |
f_Temp = 0.0_dp |
1268 |
< |
|
1269 |
< |
t_Row = 0.0_dp |
1270 |
< |
t_Col = 0.0_dp |
1271 |
< |
t_Temp = 0.0_dp |
1272 |
< |
|
1273 |
< |
pot_Row = 0.0_dp |
1274 |
< |
pot_Col = 0.0_dp |
1275 |
< |
pot_Temp = 0.0_dp |
1276 |
< |
|
1277 |
< |
rf_Row = 0.0_dp |
1278 |
< |
rf_Col = 0.0_dp |
1279 |
< |
rf_Temp = 0.0_dp |
1280 |
< |
|
1256 |
> |
q_Row = 0.0_dp |
1257 |
> |
q_Col = 0.0_dp |
1258 |
> |
|
1259 |
> |
q_group_Row = 0.0_dp |
1260 |
> |
q_group_Col = 0.0_dp |
1261 |
> |
|
1262 |
> |
eFrame_Row = 0.0_dp |
1263 |
> |
eFrame_Col = 0.0_dp |
1264 |
> |
|
1265 |
> |
A_Row = 0.0_dp |
1266 |
> |
A_Col = 0.0_dp |
1267 |
> |
|
1268 |
> |
f_Row = 0.0_dp |
1269 |
> |
f_Col = 0.0_dp |
1270 |
> |
f_Temp = 0.0_dp |
1271 |
> |
|
1272 |
> |
t_Row = 0.0_dp |
1273 |
> |
t_Col = 0.0_dp |
1274 |
> |
t_Temp = 0.0_dp |
1275 |
> |
|
1276 |
> |
pot_Row = 0.0_dp |
1277 |
> |
pot_Col = 0.0_dp |
1278 |
> |
pot_Temp = 0.0_dp |
1279 |
> |
|
1280 |
> |
rf_Row = 0.0_dp |
1281 |
> |
rf_Col = 0.0_dp |
1282 |
> |
rf_Temp = 0.0_dp |
1283 |
> |
|
1284 |
|
#endif |
1285 |
< |
|
1286 |
< |
if (FF_uses_EAM .and. SIM_uses_EAM) then |
1287 |
< |
call clean_EAM() |
1288 |
< |
endif |
1289 |
< |
|
1290 |
< |
rf = 0.0_dp |
1291 |
< |
tau_Temp = 0.0_dp |
1292 |
< |
virial_Temp = 0.0_dp |
1293 |
< |
end subroutine zero_work_arrays |
1294 |
< |
|
1295 |
< |
function skipThisPair(atom1, atom2) result(skip_it) |
1296 |
< |
integer, intent(in) :: atom1 |
1297 |
< |
integer, intent(in), optional :: atom2 |
1298 |
< |
logical :: skip_it |
1299 |
< |
integer :: unique_id_1, unique_id_2 |
1300 |
< |
integer :: me_i,me_j |
1301 |
< |
integer :: i |
1302 |
< |
|
1303 |
< |
skip_it = .false. |
1304 |
< |
|
1305 |
< |
!! there are a number of reasons to skip a pair or a particle |
1306 |
< |
!! mostly we do this to exclude atoms who are involved in short |
1307 |
< |
!! range interactions (bonds, bends, torsions), but we also need |
1308 |
< |
!! to exclude some overcounted interactions that result from |
1309 |
< |
!! the parallel decomposition |
1310 |
< |
|
1285 |
> |
|
1286 |
> |
if (FF_uses_EAM .and. SIM_uses_EAM) then |
1287 |
> |
call clean_EAM() |
1288 |
> |
endif |
1289 |
> |
|
1290 |
> |
rf = 0.0_dp |
1291 |
> |
tau_Temp = 0.0_dp |
1292 |
> |
virial_Temp = 0.0_dp |
1293 |
> |
end subroutine zero_work_arrays |
1294 |
> |
|
1295 |
> |
function skipThisPair(atom1, atom2) result(skip_it) |
1296 |
> |
integer, intent(in) :: atom1 |
1297 |
> |
integer, intent(in), optional :: atom2 |
1298 |
> |
logical :: skip_it |
1299 |
> |
integer :: unique_id_1, unique_id_2 |
1300 |
> |
integer :: me_i,me_j |
1301 |
> |
integer :: i |
1302 |
> |
|
1303 |
> |
skip_it = .false. |
1304 |
> |
|
1305 |
> |
!! there are a number of reasons to skip a pair or a particle |
1306 |
> |
!! mostly we do this to exclude atoms who are involved in short |
1307 |
> |
!! range interactions (bonds, bends, torsions), but we also need |
1308 |
> |
!! to exclude some overcounted interactions that result from |
1309 |
> |
!! the parallel decomposition |
1310 |
> |
|
1311 |
|
#ifdef IS_MPI |
1312 |
< |
!! in MPI, we have to look up the unique IDs for each atom |
1313 |
< |
unique_id_1 = AtomRowToGlobal(atom1) |
1312 |
> |
!! in MPI, we have to look up the unique IDs for each atom |
1313 |
> |
unique_id_1 = AtomRowToGlobal(atom1) |
1314 |
|
#else |
1315 |
< |
!! in the normal loop, the atom numbers are unique |
1316 |
< |
unique_id_1 = atom1 |
1315 |
> |
!! in the normal loop, the atom numbers are unique |
1316 |
> |
unique_id_1 = atom1 |
1317 |
|
#endif |
1318 |
< |
|
1319 |
< |
!! We were called with only one atom, so just check the global exclude |
1320 |
< |
!! list for this atom |
1321 |
< |
if (.not. present(atom2)) then |
1322 |
< |
do i = 1, nExcludes_global |
1323 |
< |
if (excludesGlobal(i) == unique_id_1) then |
1324 |
< |
skip_it = .true. |
1325 |
< |
return |
1326 |
< |
end if |
1327 |
< |
end do |
1328 |
< |
return |
1329 |
< |
end if |
1330 |
< |
|
1318 |
> |
|
1319 |
> |
!! We were called with only one atom, so just check the global exclude |
1320 |
> |
!! list for this atom |
1321 |
> |
if (.not. present(atom2)) then |
1322 |
> |
do i = 1, nExcludes_global |
1323 |
> |
if (excludesGlobal(i) == unique_id_1) then |
1324 |
> |
skip_it = .true. |
1325 |
> |
return |
1326 |
> |
end if |
1327 |
> |
end do |
1328 |
> |
return |
1329 |
> |
end if |
1330 |
> |
|
1331 |
|
#ifdef IS_MPI |
1332 |
< |
unique_id_2 = AtomColToGlobal(atom2) |
1332 |
> |
unique_id_2 = AtomColToGlobal(atom2) |
1333 |
|
#else |
1334 |
< |
unique_id_2 = atom2 |
1334 |
> |
unique_id_2 = atom2 |
1335 |
|
#endif |
1336 |
< |
|
1336 |
> |
|
1337 |
|
#ifdef IS_MPI |
1338 |
< |
!! this situation should only arise in MPI simulations |
1339 |
< |
if (unique_id_1 == unique_id_2) then |
1340 |
< |
skip_it = .true. |
1341 |
< |
return |
1342 |
< |
end if |
1343 |
< |
|
1344 |
< |
!! this prevents us from doing the pair on multiple processors |
1345 |
< |
if (unique_id_1 < unique_id_2) then |
1346 |
< |
if (mod(unique_id_1 + unique_id_2,2) == 0) then |
1347 |
< |
skip_it = .true. |
1348 |
< |
return |
1349 |
< |
endif |
1350 |
< |
else |
1351 |
< |
if (mod(unique_id_1 + unique_id_2,2) == 1) then |
1352 |
< |
skip_it = .true. |
1353 |
< |
return |
1354 |
< |
endif |
1355 |
< |
endif |
1338 |
> |
!! this situation should only arise in MPI simulations |
1339 |
> |
if (unique_id_1 == unique_id_2) then |
1340 |
> |
skip_it = .true. |
1341 |
> |
return |
1342 |
> |
end if |
1343 |
> |
|
1344 |
> |
!! this prevents us from doing the pair on multiple processors |
1345 |
> |
if (unique_id_1 < unique_id_2) then |
1346 |
> |
if (mod(unique_id_1 + unique_id_2,2) == 0) then |
1347 |
> |
skip_it = .true. |
1348 |
> |
return |
1349 |
> |
endif |
1350 |
> |
else |
1351 |
> |
if (mod(unique_id_1 + unique_id_2,2) == 1) then |
1352 |
> |
skip_it = .true. |
1353 |
> |
return |
1354 |
> |
endif |
1355 |
> |
endif |
1356 |
|
#endif |
1357 |
< |
|
1358 |
< |
!! the rest of these situations can happen in all simulations: |
1359 |
< |
do i = 1, nExcludes_global |
1360 |
< |
if ((excludesGlobal(i) == unique_id_1) .or. & |
1361 |
< |
(excludesGlobal(i) == unique_id_2)) then |
1362 |
< |
skip_it = .true. |
1363 |
< |
return |
1364 |
< |
endif |
1365 |
< |
enddo |
1366 |
< |
|
1367 |
< |
do i = 1, nSkipsForAtom(atom1) |
1368 |
< |
if (skipsForAtom(atom1, i) .eq. unique_id_2) then |
1369 |
< |
skip_it = .true. |
1370 |
< |
return |
1371 |
< |
endif |
1372 |
< |
end do |
1373 |
< |
|
1374 |
< |
return |
1375 |
< |
end function skipThisPair |
1376 |
< |
|
1377 |
< |
function FF_UsesDirectionalAtoms() result(doesit) |
1378 |
< |
logical :: doesit |
1379 |
< |
doesit = FF_uses_DirectionalAtoms .or. FF_uses_Dipoles .or. & |
1380 |
< |
FF_uses_Sticky .or. FF_uses_GayBerne .or. FF_uses_Shapes |
1381 |
< |
end function FF_UsesDirectionalAtoms |
1382 |
< |
|
1383 |
< |
function FF_RequiresPrepairCalc() result(doesit) |
1384 |
< |
logical :: doesit |
1385 |
< |
doesit = FF_uses_EAM |
1386 |
< |
end function FF_RequiresPrepairCalc |
1387 |
< |
|
1388 |
< |
function FF_RequiresPostpairCalc() result(doesit) |
1389 |
< |
logical :: doesit |
1390 |
< |
doesit = FF_uses_RF |
1391 |
< |
end function FF_RequiresPostpairCalc |
1392 |
< |
|
1357 |
> |
|
1358 |
> |
!! the rest of these situations can happen in all simulations: |
1359 |
> |
do i = 1, nExcludes_global |
1360 |
> |
if ((excludesGlobal(i) == unique_id_1) .or. & |
1361 |
> |
(excludesGlobal(i) == unique_id_2)) then |
1362 |
> |
skip_it = .true. |
1363 |
> |
return |
1364 |
> |
endif |
1365 |
> |
enddo |
1366 |
> |
|
1367 |
> |
do i = 1, nSkipsForAtom(atom1) |
1368 |
> |
if (skipsForAtom(atom1, i) .eq. unique_id_2) then |
1369 |
> |
skip_it = .true. |
1370 |
> |
return |
1371 |
> |
endif |
1372 |
> |
end do |
1373 |
> |
|
1374 |
> |
return |
1375 |
> |
end function skipThisPair |
1376 |
> |
|
1377 |
> |
function FF_UsesDirectionalAtoms() result(doesit) |
1378 |
> |
logical :: doesit |
1379 |
> |
doesit = FF_uses_DirectionalAtoms |
1380 |
> |
end function FF_UsesDirectionalAtoms |
1381 |
> |
|
1382 |
> |
function FF_RequiresPrepairCalc() result(doesit) |
1383 |
> |
logical :: doesit |
1384 |
> |
doesit = FF_uses_EAM |
1385 |
> |
end function FF_RequiresPrepairCalc |
1386 |
> |
|
1387 |
> |
function FF_RequiresPostpairCalc() result(doesit) |
1388 |
> |
logical :: doesit |
1389 |
> |
doesit = FF_uses_RF |
1390 |
> |
if (corrMethod == 3) doesit = .true. |
1391 |
> |
end function FF_RequiresPostpairCalc |
1392 |
> |
|
1393 |
|
#ifdef PROFILE |
1394 |
< |
function getforcetime() result(totalforcetime) |
1395 |
< |
real(kind=dp) :: totalforcetime |
1396 |
< |
totalforcetime = forcetime |
1397 |
< |
end function getforcetime |
1394 |
> |
function getforcetime() result(totalforcetime) |
1395 |
> |
real(kind=dp) :: totalforcetime |
1396 |
> |
totalforcetime = forcetime |
1397 |
> |
end function getforcetime |
1398 |
|
#endif |
1244 |
– |
|
1245 |
– |
!! This cleans componets of force arrays belonging only to fortran |
1399 |
|
|
1400 |
< |
subroutine add_stress_tensor(dpair, fpair) |
1248 |
< |
|
1249 |
< |
real( kind = dp ), dimension(3), intent(in) :: dpair, fpair |
1250 |
< |
|
1251 |
< |
! because the d vector is the rj - ri vector, and |
1252 |
< |
! because fx, fy, fz are the force on atom i, we need a |
1253 |
< |
! negative sign here: |
1254 |
< |
|
1255 |
< |
tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1) |
1256 |
< |
tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2) |
1257 |
< |
tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3) |
1258 |
< |
tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1) |
1259 |
< |
tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2) |
1260 |
< |
tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3) |
1261 |
< |
tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1) |
1262 |
< |
tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2) |
1263 |
< |
tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3) |
1264 |
< |
|
1265 |
< |
virial_Temp = virial_Temp + & |
1266 |
< |
(tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |
1267 |
< |
|
1268 |
< |
end subroutine add_stress_tensor |
1269 |
< |
|
1270 |
< |
end module doForces |
1400 |
> |
!! This cleans componets of force arrays belonging only to fortran |
1401 |
|
|
1402 |
< |
!! Interfaces for C programs to module.... |
1402 |
> |
subroutine add_stress_tensor(dpair, fpair) |
1403 |
|
|
1404 |
< |
subroutine initFortranFF(use_RF_c, thisStat) |
1275 |
< |
use doForces, ONLY: init_FF |
1276 |
< |
logical, intent(in) :: use_RF_c |
1404 |
> |
real( kind = dp ), dimension(3), intent(in) :: dpair, fpair |
1405 |
|
|
1406 |
< |
integer, intent(out) :: thisStat |
1407 |
< |
call init_FF(use_RF_c, thisStat) |
1406 |
> |
! because the d vector is the rj - ri vector, and |
1407 |
> |
! because fx, fy, fz are the force on atom i, we need a |
1408 |
> |
! negative sign here: |
1409 |
|
|
1410 |
< |
end subroutine initFortranFF |
1410 |
> |
tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1) |
1411 |
> |
tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2) |
1412 |
> |
tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3) |
1413 |
> |
tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1) |
1414 |
> |
tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2) |
1415 |
> |
tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3) |
1416 |
> |
tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1) |
1417 |
> |
tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2) |
1418 |
> |
tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3) |
1419 |
|
|
1420 |
< |
subroutine doForceloop(q, q_group, A, eFrame, f, t, tau, pot, & |
1421 |
< |
do_pot_c, do_stress_c, error) |
1285 |
< |
|
1286 |
< |
use definitions, ONLY: dp |
1287 |
< |
use simulation |
1288 |
< |
use doForces, ONLY: do_force_loop |
1289 |
< |
!! Position array provided by C, dimensioned by getNlocal |
1290 |
< |
real ( kind = dp ), dimension(3, nLocal) :: q |
1291 |
< |
!! molecular center-of-mass position array |
1292 |
< |
real ( kind = dp ), dimension(3, nGroups) :: q_group |
1293 |
< |
!! Rotation Matrix for each long range particle in simulation. |
1294 |
< |
real( kind = dp), dimension(9, nLocal) :: A |
1295 |
< |
!! Unit vectors for dipoles (lab frame) |
1296 |
< |
real( kind = dp ), dimension(9,nLocal) :: eFrame |
1297 |
< |
!! Force array provided by C, dimensioned by getNlocal |
1298 |
< |
real ( kind = dp ), dimension(3,nLocal) :: f |
1299 |
< |
!! Torsion array provided by C, dimensioned by getNlocal |
1300 |
< |
real( kind = dp ), dimension(3,nLocal) :: t |
1420 |
> |
virial_Temp = virial_Temp + & |
1421 |
> |
(tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |
1422 |
|
|
1423 |
< |
!! Stress Tensor |
1424 |
< |
real( kind = dp), dimension(9) :: tau |
1425 |
< |
real ( kind = dp ) :: pot |
1305 |
< |
logical ( kind = 2) :: do_pot_c, do_stress_c |
1306 |
< |
integer :: error |
1307 |
< |
|
1308 |
< |
call do_force_loop(q, q_group, A, eFrame, f, t, tau, pot, & |
1309 |
< |
do_pot_c, do_stress_c, error) |
1310 |
< |
|
1311 |
< |
end subroutine doForceloop |
1423 |
> |
end subroutine add_stress_tensor |
1424 |
> |
|
1425 |
> |
end module doForces |