1 |
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!! do_Forces.F90 |
2 |
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!! module do_Forces |
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!! Calculates Long Range forces. |
4 |
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!! @author Charles F. Vardeman II |
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!! @author Matthew Meineke |
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< |
!! @version $Id: do_Forces.F90,v 1.4 2003-03-06 22:08:29 gezelter Exp $, $Date: 2003-03-06 22:08:29 $, $Name: not supported by cvs2svn $, $Revision: 1.4 $ |
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!! @version $Id: do_Forces.F90,v 1.8 2003-03-10 19:26:45 chuckv Exp $, $Date: 2003-03-10 19:26:45 $, $Name: not supported by cvs2svn $, $Revision: 1.8 $ |
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module do_Forces |
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use simulation |
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use definitions |
14 |
< |
use generic_atypes |
14 |
> |
use forceGlobals |
15 |
> |
use atype_typedefs |
16 |
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use neighborLists |
17 |
+ |
|
18 |
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19 |
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use lj_FF |
20 |
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use sticky_FF |
27 |
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implicit none |
28 |
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PRIVATE |
29 |
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|
30 |
< |
!! Number of lj_atypes in lj_atype_list |
26 |
< |
integer, save :: n_atypes = 0 |
30 |
> |
public :: do_force_loop |
31 |
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|
28 |
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!! Global list of lj atypes in simulation |
29 |
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type (atype), pointer :: ListHead => null() |
30 |
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type (atype), pointer :: ListTail => null() |
31 |
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|
32 |
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|
33 |
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|
34 |
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|
35 |
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logical, save :: firstTime = .True. |
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|
37 |
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!! Atype identity pointer lists |
38 |
– |
#ifdef IS_MPI |
39 |
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!! Row lj_atype pointer list |
40 |
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type (identPtrList), dimension(:), pointer :: identPtrListRow => null() |
41 |
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!! Column lj_atype pointer list |
42 |
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type (identPtrList), dimension(:), pointer :: identPtrListColumn => null() |
43 |
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#else |
44 |
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type(identPtrList ), dimension(:), pointer :: identPtrList => null() |
45 |
– |
#endif |
46 |
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|
47 |
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|
48 |
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!! Logical has lj force field module been initialized? |
49 |
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logical, save :: isFFinit = .false. |
50 |
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|
51 |
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!! Use periodic boundry conditions |
52 |
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logical :: wrap = .false. |
53 |
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|
54 |
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!! Potential energy global module variables |
55 |
– |
#ifdef IS_MPI |
56 |
– |
real(kind = dp), dimension(3,getNrow(plan_row)) :: qRow = 0.0_dp |
57 |
– |
real(kind = dp), dimension(3,getNcol(plan_col)) :: qCol = 0.0_dp |
58 |
– |
|
59 |
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real(kind = dp), dimension(3,getNrow(plan_row)) :: muRow = 0.0_dp |
60 |
– |
real(kind = dp), dimension(3,getNcol(plan_col)) :: muCol = 0.0_dp |
61 |
– |
|
62 |
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real(kind = dp), dimension(3,getNrow(plan_row)) :: u_lRow = 0.0_dp |
63 |
– |
real(kind = dp), dimension(3,getNcol(plan_col)) :: u_lCol = 0.0_dp |
64 |
– |
|
65 |
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real(kind = dp), dimension(9,getNrow(plan_row)) :: ARow = 0.0_dp |
66 |
– |
real(kind = dp), dimension(9,getNcol(plan_col)) :: ACol = 0.0_dp |
67 |
– |
|
68 |
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real(kind = dp), dimension(3,getNrow(plan_row)) :: fRow = 0.0_dp |
69 |
– |
real(kind = dp), dimension(3,getNcol(plan_col)) :: fCol = 0.0_dp |
70 |
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real(kind = dp), dimension(3,getNlocal()) :: fTemp1 = 0.0_dp |
71 |
– |
real(kind = dp), dimension(3,getNlocal()) :: tTemp1 = 0.0_dp |
72 |
– |
real(kind = dp), dimension(3,getNlocal()) :: fTemp2 = 0.0_dp |
73 |
– |
real(kind = dp), dimension(3,getNlocal()) :: tTemp2 = 0.0_dp |
74 |
– |
real(kind = dp), dimension(3,getNlocal()) :: fTemp = 0.0_dp |
75 |
– |
real(kind = dp), dimension(3,getNlocal()) :: tTemp = 0.0_dp |
76 |
– |
|
77 |
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real(kind = dp), dimension(3,getNrow(plan_row)) :: tRow = 0.0_dp |
78 |
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real(kind = dp), dimension(3,getNcol(plan_col)) :: tCol = 0.0_dp |
79 |
– |
|
80 |
– |
real(kind = dp), dimension(3,getNrow(plan_row)) :: rflRow = 0.0_dp |
81 |
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real(kind = dp), dimension(3,getNcol(plan_col)) :: rflCol = 0.0_dp |
82 |
– |
real(kind = dp), dimension(3,getNlocal()) :: rflTemp = 0.0_dp |
83 |
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|
84 |
– |
real(kind = dp), dimension(getNrow(plan_row)) :: eRow = 0.0_dp |
85 |
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real(kind = dp), dimension(getNcol(plan_col)) :: eCol = 0.0_dp |
86 |
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|
87 |
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real(kind = dp), dimension(getNlocal()) :: eTemp = 0.0_dp |
88 |
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#endif |
89 |
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real(kind = dp) :: pe = 0.0_dp |
90 |
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real(kind = dp), dimension(3,natoms) :: fTemp = 0.0_dp |
91 |
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real(kind = dp), dimension(3,natoms) :: tTemp = 0.0_dp |
92 |
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real(kind = dp), dimension(3,natoms) :: rflTemp = 0.0_dp |
93 |
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real(kind = dp), dimension(9) :: tauTemp = 0.0_dp |
94 |
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|
95 |
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logical :: do_preForce = .false. |
96 |
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logical :: do_postForce = .false. |
97 |
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|
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|
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|
100 |
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!! Public methods and data |
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public :: new_atype |
102 |
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public :: do_forceLoop |
103 |
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public :: init_FF |
104 |
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|
105 |
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106 |
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107 |
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|
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contains |
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34 |
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!! Adds a new lj_atype to the list. |
111 |
< |
subroutine new_atype(ident,mass,epsilon,sigma, & |
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< |
is_LJ,is_Sticky,is_DP,is_GB,w0,v0,dipoleMoment,status) |
113 |
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real( kind = dp ), intent(in) :: mass |
114 |
< |
real( kind = dp ), intent(in) :: epsilon |
115 |
< |
real( kind = dp ), intent(in) :: sigma |
116 |
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real( kind = dp ), intent(in) :: w0 |
117 |
< |
real( kind = dp ), intent(in) :: v0 |
118 |
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real( kind = dp ), intent(in) :: dipoleMoment |
119 |
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|
120 |
< |
integer, intent(in) :: ident |
121 |
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integer, intent(out) :: status |
122 |
< |
integer, intent(in) :: is_Sticky |
123 |
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integer, intent(in) :: is_DP |
124 |
< |
integer, intent(in) :: is_GB |
125 |
< |
integer, intent(in) :: is_LJ |
126 |
< |
|
127 |
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|
128 |
< |
type (atype), pointer :: the_new_atype |
129 |
< |
integer :: alloc_error |
130 |
< |
integer :: atype_counter = 0 |
131 |
< |
integer :: alloc_size |
132 |
< |
integer :: err_stat |
133 |
< |
status = 0 |
134 |
< |
|
135 |
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|
136 |
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|
137 |
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! allocate a new atype |
138 |
< |
allocate(the_new_atype,stat=alloc_error) |
139 |
< |
if (alloc_error /= 0 ) then |
140 |
< |
status = -1 |
141 |
< |
return |
142 |
< |
end if |
143 |
< |
|
144 |
< |
! assign our new atype information |
145 |
< |
the_new_atype%mass = mass |
146 |
< |
the_new_atype%epsilon = epsilon |
147 |
< |
the_new_atype%sigma = sigma |
148 |
< |
the_new_atype%sigma2 = sigma * sigma |
149 |
< |
the_new_atype%sigma6 = the_new_atype%sigma2 * the_new_atype%sigma2 & |
150 |
< |
* the_new_atype%sigma2 |
151 |
< |
the_new_atype%w0 = w0 |
152 |
< |
the_new_atype%v0 = v0 |
153 |
< |
the_new_atype%dipoleMoment = dipoleMoment |
154 |
< |
|
155 |
< |
|
156 |
< |
! assume that this atype will be successfully added |
157 |
< |
the_new_atype%atype_ident = ident |
158 |
< |
the_new_atype%atype_number = n_lj_atypes + 1 |
159 |
< |
|
160 |
< |
if ( is_Sticky /= 0 ) the_new_atype%is_Sticky = .true. |
161 |
< |
if ( is_GB /= 0 ) the_new_atype%is_GB = .true. |
162 |
< |
if ( is_LJ /= 0 ) the_new_atype%is_LJ = .true. |
163 |
< |
if ( is_DP /= 0 ) the_new_atype%is_DP = .true. |
164 |
< |
|
165 |
< |
call add_atype(the_new_atype,ListHead,ListTail,err_stat) |
166 |
< |
if (err_stat /= 0 ) then |
167 |
< |
status = -1 |
168 |
< |
return |
169 |
< |
endif |
170 |
< |
|
171 |
< |
n_atypes = n_atypes + 1 |
172 |
< |
|
173 |
< |
|
174 |
< |
end subroutine new_atype |
175 |
< |
|
176 |
< |
|
177 |
< |
subroutine init_FF(nComponents,ident, status) |
178 |
< |
!! Number of components in ident array |
179 |
< |
integer, intent(inout) :: nComponents |
180 |
< |
!! Array of identities nComponents long corresponding to |
181 |
< |
!! ljatype ident. |
182 |
< |
integer, dimension(nComponents),intent(inout) :: ident |
183 |
< |
!! Result status, success = 0, error = -1 |
184 |
< |
integer, intent(out) :: Status |
185 |
< |
|
186 |
< |
integer :: alloc_stat |
187 |
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|
188 |
< |
integer :: thisStat |
189 |
< |
integer :: i |
190 |
< |
|
191 |
< |
integer :: myNode |
192 |
< |
#ifdef IS_MPI |
193 |
< |
integer, allocatable, dimension(:) :: identRow |
194 |
< |
integer, allocatable, dimension(:) :: identCol |
195 |
< |
integer :: nrow |
196 |
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integer :: ncol |
197 |
< |
#endif |
198 |
< |
status = 0 |
199 |
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|
200 |
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|
201 |
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|
202 |
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|
203 |
< |
!! if were're not in MPI, we just update ljatypePtrList |
204 |
< |
#ifndef IS_MPI |
205 |
< |
call create_IdentPtrlst(ident,ListHead,identPtrList,thisStat) |
206 |
< |
if ( thisStat /= 0 ) then |
207 |
< |
status = -1 |
208 |
< |
return |
209 |
< |
endif |
210 |
< |
|
211 |
< |
|
212 |
< |
! if were're in MPI, we also have to worry about row and col lists |
213 |
< |
#else |
214 |
< |
|
215 |
< |
! We can only set up forces if mpiSimulation has been setup. |
216 |
< |
if (.not. isMPISimSet()) then |
217 |
< |
write(default_error,*) "MPI is not set" |
218 |
< |
status = -1 |
219 |
< |
return |
220 |
< |
endif |
221 |
< |
nrow = getNrow(plan_row) |
222 |
< |
ncol = getNcol(plan_col) |
223 |
< |
mynode = getMyNode() |
224 |
< |
!! Allocate temperary arrays to hold gather information |
225 |
< |
allocate(identRow(nrow),stat=alloc_stat) |
226 |
< |
if (alloc_stat /= 0 ) then |
227 |
< |
status = -1 |
228 |
< |
return |
229 |
< |
endif |
230 |
< |
|
231 |
< |
allocate(identCol(ncol),stat=alloc_stat) |
232 |
< |
if (alloc_stat /= 0 ) then |
233 |
< |
status = -1 |
234 |
< |
return |
235 |
< |
endif |
236 |
< |
|
237 |
< |
!! Gather idents into row and column idents |
238 |
< |
|
239 |
< |
call gather(ident,identRow,plan_row) |
240 |
< |
call gather(ident,identCol,plan_col) |
241 |
< |
|
242 |
< |
|
243 |
< |
!! Create row and col pointer lists |
244 |
< |
|
245 |
< |
call create_IdentPtrlst(identRow,ListHead,identPtrListRow,thisStat) |
246 |
< |
if (thisStat /= 0 ) then |
247 |
< |
status = -1 |
248 |
< |
return |
249 |
< |
endif |
250 |
< |
|
251 |
< |
call create_IdentPtrlst(identCol,ListHead,identPtrListColumn,thisStat) |
252 |
< |
if (thisStat /= 0 ) then |
253 |
< |
status = -1 |
254 |
< |
return |
255 |
< |
endif |
256 |
< |
|
257 |
< |
!! free temporary ident arrays |
258 |
< |
if (allocated(identCol)) then |
259 |
< |
deallocate(identCol) |
260 |
< |
end if |
261 |
< |
if (allocated(identCol)) then |
262 |
< |
deallocate(identRow) |
263 |
< |
endif |
264 |
< |
|
265 |
< |
#endif |
266 |
< |
|
267 |
< |
call initForce_Modules(thisStat) |
268 |
< |
if (thisStat /= 0) then |
269 |
< |
status = -1 |
270 |
< |
return |
271 |
< |
endif |
272 |
< |
|
273 |
< |
!! Create neighbor lists |
274 |
< |
call expandList(thisStat) |
275 |
< |
if (thisStat /= 0) then |
276 |
< |
status = -1 |
277 |
< |
return |
278 |
< |
endif |
279 |
< |
|
280 |
< |
isFFinit = .true. |
281 |
< |
|
282 |
< |
|
283 |
< |
end subroutine init_FF |
284 |
< |
|
285 |
< |
|
286 |
< |
|
287 |
< |
|
288 |
< |
subroutine initForce_Modules(thisStat) |
289 |
< |
integer, intent(out) :: thisStat |
290 |
< |
integer :: my_status |
291 |
< |
|
292 |
< |
thisStat = 0 |
293 |
< |
call init_lj_FF(ListHead,my_status) |
294 |
< |
if (my_status /= 0) then |
295 |
< |
thisStat = -1 |
296 |
< |
return |
297 |
< |
end if |
298 |
< |
|
299 |
< |
end subroutine initForce_Modules |
300 |
< |
|
301 |
< |
|
302 |
< |
|
303 |
< |
|
304 |
< |
!! FORCE routine Calculates Lennard Jones forces. |
34 |
> |
!! Does force loop over i,j pairs. Calls do_pair to calculates forces. |
35 |
|
!-------------------------------------------------------------> |
36 |
|
subroutine do_force_loop(q,A,mu,u_l,f,t,tau,potE,do_pot,FFerror) |
37 |
|
!! Position array provided by C, dimensioned by getNlocal |
86 |
|
real( kind = DP ) :: rx_ij, ry_ij, rz_ij, rijsq |
87 |
|
real( kind = DP ) :: rlistsq, rcutsq,rlist,rcut |
88 |
|
|
89 |
< |
real( kind = DP ) :: dielectric = 0.0_dp |
89 |
> |
|
90 |
|
|
91 |
|
! a rig that need to be fixed. |
92 |
|
#ifdef IS_MPI |
465 |
|
real( kind = dp ) :: drdz = 0.0_dp |
466 |
|
|
467 |
|
|
468 |
+ |
#ifdef IS_MPI |
469 |
+ |
|
470 |
|
if (Atype_i%is_LJ .and. Atype_j%is_LJ) then |
471 |
|
call getLJForce(r,pot,dudr,ljAtype_i,ljAtype_j,fx,fy,fz) |
472 |
|
endif |
473 |
|
|
474 |
|
if (Atype_i%is_dp .and. Atype_j%is_dp) then |
475 |
|
|
744 |
– |
#ifdef IS_MPI |
476 |
|
call dipole_dipole(i, j, atype_i, atype_j, rx_ij, ry_ij, rz_ij, r_ij, & |
477 |
|
ulRow(:,i), ulCol(:,j), rt, rrf, pot) |
747 |
– |
#else |
748 |
– |
call dipole_dipole(i, j, atype_i, atype_j, rx_ij, ry_ij, rz_ij, r_ij, & |
749 |
– |
ul(:,i), ul(:,j), rt, rrf, pot) |
750 |
– |
#endif |
478 |
|
|
479 |
|
if (do_reaction_field) then |
753 |
– |
#ifdef IS_MPI |
480 |
|
call accumulate_rf(i, j, r_ij, rflRow(:,i), rflCol(:j), & |
481 |
|
ulRow(:i), ulCol(:,j), rt, rrf) |
482 |
+ |
endif |
483 |
+ |
|
484 |
+ |
endif |
485 |
+ |
|
486 |
+ |
if (Atype_i%is_sticky .and. Atype_j%is_sticky) then |
487 |
+ |
call getstickyforce(r, pot, dudr, Atype_i, Atype_j) |
488 |
+ |
endif |
489 |
+ |
|
490 |
|
#else |
491 |
+ |
|
492 |
+ |
if (Atype_i%is_LJ .and. Atype_j%is_LJ) then |
493 |
+ |
call getLJForce(r,pot,dudr,ljAtype_i,ljAtype_j,fx,fy,fz) |
494 |
+ |
endif |
495 |
+ |
|
496 |
+ |
if (Atype_i%is_dp .and. Atype_j%is_dp) then |
497 |
+ |
call dipole_dipole(i, j, atype_i, atype_j, rx_ij, ry_ij, rz_ij, r_ij, & |
498 |
+ |
ul(:,i), ul(:,j), rt, rrf, pot) |
499 |
+ |
|
500 |
+ |
if (do_reaction_field) then |
501 |
|
call accumulate_rf(i, j, r_ij, rfl(:,i), rfl(:j), & |
502 |
|
ul(:,i), ul(:,j), rt, rrf) |
759 |
– |
#endif |
503 |
|
endif |
504 |
|
|
762 |
– |
|
505 |
|
endif |
506 |
|
|
507 |
|
if (Atype_i%is_sticky .and. Atype_j%is_sticky) then |
508 |
< |
call getstickyforce(r,pot,dudr,ljAtype_i,ljAtype_j) |
508 |
> |
call getstickyforce(r,pot,dudr, Atype_i, Atype_j) |
509 |
|
endif |
510 |
|
|
511 |
+ |
#endif |
512 |
+ |
|
513 |
|
|
514 |
|
#ifdef IS_MPI |
515 |
|
eRow(i) = eRow(i) + pot*0.5 |
525 |
|
fx = dudr * drdx |
526 |
|
fy = dudr * drdy |
527 |
|
fz = dudr * drdz |
784 |
– |
|
785 |
– |
|
786 |
– |
|
787 |
– |
|
788 |
– |
|
789 |
– |
|
528 |
|
|
529 |
|
#ifdef IS_MPI |
530 |
|
fCol(1,j) = fCol(1,j) - fx |
658 |
|
|
659 |
|
end subroutine zero_module_variables |
660 |
|
|
661 |
< |
#ifdef IS_MPI |
661 |
> |
|
662 |
|
!! Function to properly build neighbor lists in MPI using newtons 3rd law. |
663 |
|
!! We don't want 2 processors doing the same i j pair twice. |
664 |
|
!! Also checks to see if i and j are the same particle. |
665 |
< |
function mpi_cycle_jLoop(i,j) result(do_cycle) |
665 |
> |
function checkExcludes(atom1,atom2) result(do_cycle) |
666 |
|
!--------------- Arguments-------------------------- |
667 |
|
! Index i |
668 |
< |
integer,intent(in) :: i |
668 |
> |
integer,intent(in) :: atom1 |
669 |
|
! Index j |
670 |
< |
integer,intent(in) :: j |
670 |
> |
integer,intent(in), optional :: atom2 |
671 |
|
! Result do_cycle |
672 |
|
logical :: do_cycle |
673 |
|
!--------------- Local variables-------------------- |
674 |
|
integer :: tag_i |
675 |
|
integer :: tag_j |
676 |
< |
!--------------- END DECLARATIONS------------------ |
677 |
< |
tag_i = tagRow(i) |
676 |
> |
integer :: i |
677 |
> |
!--------------- END DECLARATIONS------------------ |
678 |
> |
do_cycle = .false. |
679 |
> |
|
680 |
> |
#ifdef IS_MPI |
681 |
> |
tag_i = tagRow(atom1) |
682 |
> |
#else |
683 |
> |
tag_i = tag(atom1) |
684 |
> |
#endif |
685 |
> |
|
686 |
> |
!! Check global excludes first |
687 |
> |
if (.not. present(atom2)) then |
688 |
> |
do i = 1,nGlobalExcludes |
689 |
> |
if (excludeGlobal(i) == tag_i) then |
690 |
> |
do_cycle = .true. |
691 |
> |
return |
692 |
> |
end if |
693 |
> |
end do |
694 |
> |
return !! return after checking globals |
695 |
> |
end if |
696 |
> |
|
697 |
> |
!! we return if j not present here. |
698 |
|
tag_j = tagColumn(j) |
699 |
|
|
700 |
< |
do_cycle = .false. |
700 |
> |
|
701 |
|
|
702 |
|
if (tag_i == tag_j) then |
703 |
|
do_cycle = .true. |
710 |
|
else |
711 |
|
if (mod(tag_i + tag_j,2) == 1) do_cycle = .true. |
712 |
|
endif |
955 |
– |
end function mpi_cycle_jLoop |
956 |
– |
#endif |
713 |
|
|
714 |
+ |
|
715 |
+ |
|
716 |
+ |
do i = 1, nLocalExcludes |
717 |
+ |
if (tag_i = excludes(1,i) .and. excludes(2,i) < 0) then |
718 |
+ |
do_cycle = .true. |
719 |
+ |
return |
720 |
+ |
end if |
721 |
+ |
end do |
722 |
+ |
|
723 |
+ |
|
724 |
+ |
end function checkExcludes |
725 |
+ |
|
726 |
+ |
|
727 |
|
end module do_Forces |