2 |
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!! Corresponds to the force field defined in lj_FF.cpp |
3 |
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!! @author Charles F. Vardeman II |
4 |
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!! @author Matthew Meineke |
5 |
< |
!! @version $Id: lj_FF.F90,v 1.10 2003-01-24 21:36:52 chuckv Exp $, $Date: 2003-01-24 21:36:52 $, $Name: not supported by cvs2svn $, $Revision: 1.10 $ |
5 |
> |
!! @version $Id: lj_FF.F90,v 1.11 2003-01-27 18:28:11 chuckv Exp $, $Date: 2003-01-27 18:28:11 $, $Name: not supported by cvs2svn $, $Revision: 1.11 $ |
6 |
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7 |
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8 |
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9 |
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module lj_ff |
10 |
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use simulation |
11 |
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use definitions |
12 |
+ |
use generic_atypes |
13 |
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#ifdef IS_MPI |
14 |
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use mpiSimulation |
15 |
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#endif |
19 |
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!! Number of lj_atypes in lj_atype_list |
20 |
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integer, save :: n_lj_atypes = 0 |
21 |
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|
22 |
< |
!! Starting Size for ljMixed Array |
23 |
< |
integer, parameter :: ljMixed_blocksize = 10 |
22 |
> |
!! Global list of lj atypes in simulation |
23 |
> |
type (lj_atype), pointer :: ljListHead => null() |
24 |
> |
type (lj_atype), pointer :: ljListTail => null() |
25 |
|
|
24 |
– |
!! Basic atom type for a Lennard-Jones Atom. |
25 |
– |
type, public :: lj_atype |
26 |
– |
private |
27 |
– |
sequence |
28 |
– |
!! Unique number for place in linked list |
29 |
– |
integer :: atype_number = 0 |
30 |
– |
!! Unique indentifier number (ie atomic no, etc) |
31 |
– |
integer :: atype_ident = 0 |
32 |
– |
!! Mass of Particle |
33 |
– |
real ( kind = dp ) :: mass = 0.0_dp |
34 |
– |
!! Lennard-Jones epslon |
35 |
– |
real ( kind = dp ) :: epsilon = 0.0_dp |
36 |
– |
!! Lennard-Jones Sigma |
37 |
– |
real ( kind = dp ) :: sigma = 0.0_dp |
38 |
– |
!! Lennard-Jones Sigma Squared |
39 |
– |
real ( kind = dp ) :: sigma2 = 0.0_dp |
40 |
– |
!! Lennard-Jones Sigma to sixth |
41 |
– |
real ( kind = dp ) :: sigma6 = 0.0_dp |
42 |
– |
!! Pointer for linked list creation |
43 |
– |
type (lj_atype), pointer :: next => null() |
44 |
– |
end type lj_atype |
26 |
|
|
46 |
– |
!! Pointer type for atype ident array |
47 |
– |
type, public :: lj_atypePtr |
48 |
– |
type (lj_atype), pointer :: this => null() |
49 |
– |
end type lj_atypePtr |
50 |
– |
|
51 |
– |
!! Global list of lj atypes in simulation |
52 |
– |
type (lj_atype), pointer :: lj_atype_list => null() |
27 |
|
!! LJ mixing array |
28 |
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type (lj_atype), dimension(:,:), pointer :: ljMixed => null() |
55 |
– |
!! identity pointer list for force loop. |
56 |
– |
type (lj_atypePtr), dimension(:), pointer :: identPtrList => null() |
29 |
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|
30 |
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|
31 |
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!! Neighbor list and commom arrays |
36 |
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integer :: nListAllocs = 0 |
37 |
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integer, parameter :: maxListAllocs = 5 |
38 |
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|
67 |
– |
#ifdef IS_MPI |
68 |
– |
! Universal routines: All types of force calculations will need these arrays |
69 |
– |
! Arrays specific to a type of force calculation should be declared in that module. |
70 |
– |
!! Row position array. |
71 |
– |
real( kind = dp ), allocatable, dimension(:,:) :: qRow |
72 |
– |
!! Column position array. |
73 |
– |
real( kind = dp ), allocatable, dimension(:,:) :: qColumn |
39 |
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|
40 |
< |
!! Row Force array. |
41 |
< |
real( kind = dp ), allocatable, dimension(:,:) :: fRow |
77 |
< |
!! Column Force Array. |
78 |
< |
real( kind = dp ), allocatable, dimension(:,:) :: fColumn |
79 |
< |
|
80 |
< |
!! Row potential energy array |
81 |
< |
real( kind = dp ), allocatable, dimension(:) :: eRow |
82 |
< |
!! Column potential energy array |
83 |
< |
real( kind = dp ), allocatable, dimension(:) :: eColumn |
84 |
< |
|
85 |
< |
|
40 |
> |
!! Atype identity pointer lists |
41 |
> |
#ifdef IS_MPI |
42 |
|
!! Row lj_atype pointer list |
43 |
|
type (lj_atypePtr), dimension(:), pointer :: identPtrListRow => null() |
44 |
|
!! Column lj_atype pointer list |
45 |
|
type (lj_atypePtr), dimension(:), pointer :: identPtrListColumn => null() |
46 |
+ |
#else |
47 |
+ |
type( lj_identPtrList ), dimension(:), pointer :: identPtrList => null() |
48 |
|
#endif |
49 |
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|
50 |
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|
63 |
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|
64 |
|
contains |
65 |
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|
66 |
+ |
!! Adds a new lj_atype to the list. |
67 |
|
subroutine new_lj_atype(ident,mass,epsilon,sigma,status) |
68 |
|
real( kind = dp ), intent(in) :: mass |
69 |
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real( kind = dp ), intent(in) :: epsilon |
71 |
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integer, intent(in) :: ident |
72 |
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integer, intent(out) :: status |
73 |
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|
74 |
< |
type (lj_atype), pointer :: this_lj_atype |
116 |
< |
type (lj_atype), pointer :: lj_atype_ptr |
117 |
< |
|
118 |
< |
type (lj_atype), dimension(:,:), pointer :: thisMix |
119 |
< |
type (lj_atype), dimension(:,:), pointer :: oldMix |
74 |
> |
type (lj_atype), pointer :: newLJ_atype |
75 |
|
integer :: alloc_error |
76 |
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integer :: atype_counter = 0 |
77 |
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integer :: alloc_size |
78 |
< |
|
78 |
> |
integer :: err_stat |
79 |
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status = 0 |
80 |
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|
81 |
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|
82 |
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|
83 |
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! allocate a new atype |
84 |
< |
allocate(this_lj_atype,stat=alloc_error) |
84 |
> |
allocate(newLJ_atype,stat=alloc_error) |
85 |
|
if (alloc_error /= 0 ) then |
86 |
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status = -1 |
87 |
|
return |
88 |
|
end if |
89 |
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|
90 |
|
! assign our new lj_atype information |
91 |
< |
this_lj_atype%mass = mass |
92 |
< |
this_lj_atype%epsilon = epsilon |
93 |
< |
this_lj_atype%sigma = sigma |
94 |
< |
this_lj_atype%sigma2 = sigma * sigma |
95 |
< |
this_lj_atype%sigma6 = this_lj_atype%sigma2 * this_lj_atype%sigma2 & |
96 |
< |
* this_lj_atype%sigma2 |
91 |
> |
newLJ_atype%mass = mass |
92 |
> |
newLJ_atype%epsilon = epsilon |
93 |
> |
newLJ_atype%sigma = sigma |
94 |
> |
newLJ_atype%sigma2 = sigma * sigma |
95 |
> |
newLJ_atype%sigma6 = newLJ_atype%sigma2 * newLJ_atype%sigma2 & |
96 |
> |
* newLJ_atype%sigma2 |
97 |
|
! assume that this atype will be successfully added |
98 |
< |
this_lj_atype%atype_ident = ident |
99 |
< |
this_lj_atype%atype_number = n_lj_atypes + 1 |
98 |
> |
newLJ_atype%atype_ident = ident |
99 |
> |
newLJ_atype%atype_number = n_lj_atypes + 1 |
100 |
|
|
101 |
< |
|
102 |
< |
! First time through allocate a array of size ljMixed_blocksize |
103 |
< |
if(.not. associated(ljMixed)) then |
104 |
< |
allocate(thisMix(ljMixed_blocksize,ljMixed_blocksize)) |
150 |
< |
if (alloc_error /= 0 ) then |
151 |
< |
status = -1 |
152 |
< |
return |
153 |
< |
end if |
154 |
< |
ljMixed => thisMix |
155 |
< |
! If we have outgrown ljMixed_blocksize, allocate a new matrix twice the size and |
156 |
< |
! point ljMix at the new matrix. |
157 |
< |
else if( (n_lj_atypes + 1) > size(ljMixed)) then |
158 |
< |
alloc_size = 2*size(ljMixed) |
159 |
< |
allocate(thisMix(alloc_size,alloc_size)) |
160 |
< |
if (alloc_error /= 0 ) then |
161 |
< |
status = -1 |
162 |
< |
return |
163 |
< |
end if |
164 |
< |
! point oldMix at old ljMixed array |
165 |
< |
oldMix => ljMixed |
166 |
< |
! Copy oldMix into new Mixed array |
167 |
< |
thisMix = oldMix |
168 |
< |
! Point ljMixed at new array |
169 |
< |
ljMixed => thisMix |
170 |
< |
! Free old array so we don't have a memory leak |
171 |
< |
deallocate(oldMix) |
101 |
> |
call add_atype(newLJ_atype,ljListHead,ljListTail,err_stat) |
102 |
> |
if (err_stat /= 0 ) then |
103 |
> |
status = -1 |
104 |
> |
return |
105 |
|
endif |
106 |
|
|
174 |
– |
|
175 |
– |
|
176 |
– |
|
177 |
– |
|
178 |
– |
! Find bottom of atype master list |
179 |
– |
! if lj_atype_list is null then we are at the top of the list. |
180 |
– |
if (.not. associated(lj_atype_list)) then |
181 |
– |
|
182 |
– |
write(*,*) "Associating lists for first time" |
183 |
– |
|
184 |
– |
|
185 |
– |
this_lj_atype%atype_number = 1 |
186 |
– |
|
187 |
– |
ljMixed(n_lj_atypes,n_lj_atypes)%sigma = this_lj_atype%sigma |
188 |
– |
|
189 |
– |
ljMixed(n_lj_atypes,n_lj_atypes)%sigma2 = ljMixed(n_lj_atypes,n_lj_atypes)%sigma & |
190 |
– |
* ljMixed(n_lj_atypes,n_lj_atypes)%sigma |
191 |
– |
|
192 |
– |
ljMixed(n_lj_atypes,n_lj_atypes)%sigma6 = ljMixed(n_lj_atypes,n_lj_atypes)%sigma2 & |
193 |
– |
* ljMixed(n_lj_atypes,n_lj_atypes)%sigma2 & |
194 |
– |
* ljMixed(n_lj_atypes,n_lj_atypes)%sigma2 |
195 |
– |
|
196 |
– |
ljMixed(n_lj_atypes,n_lj_atypes)%epsilon = this_lj_atype%epsilon |
197 |
– |
|
198 |
– |
lj_atype_list => this_lj_atype |
199 |
– |
|
200 |
– |
write(*,*) "lj_atype_list first time through -- ident", lj_atype_list%atype_ident |
201 |
– |
else ! we need to find the bottom of the list to insert new atype |
202 |
– |
write(*,*) "Second time through" |
203 |
– |
lj_atype_ptr => lj_atype_list |
204 |
– |
write(*,*) "lj_atype_ptr to next" |
205 |
– |
atype_counter = 1 |
206 |
– |
find_end: do |
207 |
– |
if (.not. associated(lj_atype_ptr)) exit find_end |
208 |
– |
|
209 |
– |
write(*,*) "Inside find_end-this ident", lj_atype_ptr%atype_ident |
210 |
– |
! Set up mixing for new atype and current atype in list |
211 |
– |
ljMixed(this_lj_atype%atype_number,lj_atype_ptr%atype_number)%sigma = & |
212 |
– |
calcLJMix("sigma",this_lj_atype%sigma, & |
213 |
– |
lj_atype_ptr%sigma) |
214 |
– |
|
215 |
– |
ljMixed(this_lj_atype%atype_number,lj_atype_ptr%atype_number)%sigma2 = & |
216 |
– |
ljMixed(this_lj_atype%atype_number,lj_atype_ptr%atype_number)%sigma & |
217 |
– |
* ljMixed(this_lj_atype%atype_number,lj_atype_ptr%atype_number)%sigma |
218 |
– |
|
219 |
– |
ljMixed(this_lj_atype%atype_number,lj_atype_ptr%atype_number)%sigma6 = & |
220 |
– |
ljMixed(this_lj_atype%atype_number,lj_atype_ptr%atype_number)%sigma2 & |
221 |
– |
* ljMixed(this_lj_atype%atype_number,lj_atype_ptr%atype_number)%sigma2 & |
222 |
– |
* ljMixed(this_lj_atype%atype_number,lj_atype_ptr%atype_number)%sigma2 |
223 |
– |
|
224 |
– |
ljMixed(this_lj_atype%atype_number,lj_atype_ptr%atype_number)%epsilon = & |
225 |
– |
calcLJMix("epsilon",this_lj_atype%epsilon, & |
226 |
– |
lj_atype_ptr%epsilon) |
227 |
– |
|
228 |
– |
! Advance to next pointer |
229 |
– |
lj_atype_ptr => lj_atype_ptr%next |
230 |
– |
atype_counter = atype_counter + 1 |
231 |
– |
end do find_end |
232 |
– |
|
233 |
– |
lj_atype_ptr => this_lj_atype |
234 |
– |
write(*,*) "just added: ", lj_atype_ptr%atype_ident |
235 |
– |
end if |
236 |
– |
|
237 |
– |
write(*,*) "lj_atype_list now contains.." |
238 |
– |
|
239 |
– |
lj_atype_ptr => lj_atype_list |
240 |
– |
do while (associated(lj_atype_ptr)) |
241 |
– |
write(*,*) "lj_atype_list contains ident", lj_atype_ptr%atype_ident |
242 |
– |
lj_atype_ptr => lj_atype_ptr%next |
243 |
– |
end do |
244 |
– |
|
245 |
– |
! Insert new atype at end of list |
246 |
– |
|
247 |
– |
! Increment number of atypes |
248 |
– |
|
107 |
|
n_lj_atypes = n_lj_atypes + 1 |
108 |
|
|
251 |
– |
! Set up self mixing |
109 |
|
|
110 |
|
end subroutine new_lj_atype |
111 |
|
|
131 |
|
integer :: alloc_stat |
132 |
|
#endif |
133 |
|
status = 0 |
277 |
– |
|
278 |
– |
write(*,*) "Initializing ljFF" |
134 |
|
!! if were're not in MPI, we just update ljatypePtrList |
135 |
|
#ifndef IS_MPI |
136 |
< |
call new_ljatypePtrList(nComponents,ident,identPtrList,thisStat) |
136 |
> |
call create_IdentPtrlst(ident,ljListHead,identPtrList,thisStat) |
137 |
|
if ( thisStat /= 0 ) then |
138 |
|
status = -1 |
139 |
|
return |
140 |
|
endif |
141 |
< |
write(*,*) "component pointer list initialized" |
141 |
> |
|
142 |
|
!! Allocate pointer lists |
143 |
|
allocate(point(nComponents),stat=alloc_stat) |
144 |
|
if (alloc_stat /=0) then |
178 |
|
call gather(ident,identCol,plan_col) |
179 |
|
|
180 |
|
!! Create row and col pointer lists |
181 |
< |
call new_ljatypePtrList(nrow,identRow,identPtrListRow,thisStat) |
181 |
> |
call create_IdentPtrlst(identRow,ljListTail,identPtrListRow,thisStat) |
182 |
|
if (thisStat /= 0 ) then |
183 |
|
status = -1 |
184 |
|
return |
185 |
|
endif |
186 |
|
|
187 |
< |
call new_ljatypePtrList(ncol,identCol,identPtrListCol,thisStat) |
187 |
> |
call create_IdentPtrlst(identCol,ljListTail,identPtrListCol,thisStat) |
188 |
|
if (thisStat /= 0 ) then |
189 |
|
status = -1 |
190 |
|
return |
194 |
|
deallocate(identCol) |
195 |
|
deallocate(identRow) |
196 |
|
|
342 |
– |
!! Allocate Simulation arrays |
343 |
– |
!! NOTE: This bit of code should be fixed, it can cause large |
344 |
– |
!! memory fragmentation if call repeatedly |
197 |
|
|
346 |
– |
if (.not.allocated(qRow)) then |
347 |
– |
allocate(qRow(3,nrow),stat=alloc_stat) |
348 |
– |
if (alloc_stat /= 0 ) then |
349 |
– |
status = -1 |
350 |
– |
return |
351 |
– |
endif |
352 |
– |
else |
353 |
– |
deallocate(qrow) |
354 |
– |
allocate(qRow(3,nrow),stat=alloc_stat) |
355 |
– |
if (alloc_stat /= 0 ) then |
356 |
– |
status = -1 |
357 |
– |
return |
358 |
– |
endif |
359 |
– |
endif |
360 |
– |
|
361 |
– |
if (.not.allocated(3,qCol)) then |
362 |
– |
allocate(qCol(ncol),stat=alloc_stat) |
363 |
– |
if (alloc_stat /= 0 ) then |
364 |
– |
status = -1 |
365 |
– |
return |
366 |
– |
endif |
367 |
– |
else |
368 |
– |
deallocate(qCol) |
369 |
– |
allocate(qCol(3,ncol),stat=alloc_stat) |
370 |
– |
if (alloc_stat /= 0 ) then |
371 |
– |
status = -1 |
372 |
– |
return |
373 |
– |
endif |
374 |
– |
endif |
375 |
– |
|
376 |
– |
if (.not.allocated(fRow)) then |
377 |
– |
allocate(fRow(3,nrow),stat=alloc_stat) |
378 |
– |
if (alloc_stat /= 0 ) then |
379 |
– |
status = -1 |
380 |
– |
return |
381 |
– |
endif |
382 |
– |
else |
383 |
– |
deallocate(fRow) |
384 |
– |
allocate(fRow(3,nrow),stat=alloc_stat) |
385 |
– |
if (alloc_stat /= 0 ) then |
386 |
– |
status = -1 |
387 |
– |
return |
388 |
– |
endif |
389 |
– |
endif |
390 |
– |
|
391 |
– |
if (.not.allocated(fCol)) then |
392 |
– |
allocate(fCol(3,ncol),stat=alloc_stat) |
393 |
– |
if (alloc_stat /= 0 ) then |
394 |
– |
status = -1 |
395 |
– |
return |
396 |
– |
endif |
397 |
– |
else |
398 |
– |
deallocate(fCol) |
399 |
– |
allocate(fCol(3,ncol),stat=alloc_stat) |
400 |
– |
if (alloc_stat /= 0 ) then |
401 |
– |
status = -1 |
402 |
– |
return |
403 |
– |
endif |
404 |
– |
endif |
405 |
– |
|
406 |
– |
if (.not.allocated(eRow)) then |
407 |
– |
allocate(eRow(nrow),stat=alloc_stat) |
408 |
– |
if (alloc_stat /= 0 ) then |
409 |
– |
status = -1 |
410 |
– |
return |
411 |
– |
endif |
412 |
– |
else |
413 |
– |
deallocate(eRow) |
414 |
– |
allocate(eRow(nrow),stat=alloc_stat) |
415 |
– |
if (alloc_stat /= 0 ) then |
416 |
– |
status = -1 |
417 |
– |
return |
418 |
– |
endif |
419 |
– |
endif |
420 |
– |
|
421 |
– |
if (.not.allocated(eCol)) then |
422 |
– |
allocate(eCol(ncol),stat=alloc_stat) |
423 |
– |
if (alloc_stat /= 0 ) then |
424 |
– |
status = -1 |
425 |
– |
return |
426 |
– |
endif |
427 |
– |
else |
428 |
– |
deallocate(eCol) |
429 |
– |
allocate(eCol(ncol),stat=alloc_stat) |
430 |
– |
if (alloc_stat /= 0 ) then |
431 |
– |
status = -1 |
432 |
– |
return |
433 |
– |
endif |
434 |
– |
endif |
435 |
– |
|
436 |
– |
if (.not.allocated(eTemp)) then |
437 |
– |
allocate(eTemp(nComponents),stat=alloc_stat) |
438 |
– |
if (alloc_stat /= 0 ) then |
439 |
– |
status = -1 |
440 |
– |
return |
441 |
– |
endif |
442 |
– |
else |
443 |
– |
deallocate(eTemp) |
444 |
– |
allocate(eTemp(nComponets),stat=alloc_stat) |
445 |
– |
if (alloc_stat /= 0 ) then |
446 |
– |
status = -1 |
447 |
– |
return |
448 |
– |
endif |
449 |
– |
endif |
450 |
– |
|
451 |
– |
|
198 |
|
!! Allocate neighbor lists for mpi simulations. |
199 |
|
if (.not. allocated(point)) then |
200 |
|
allocate(point(nrow),stat=alloc_stat) |
226 |
|
|
227 |
|
#endif |
228 |
|
|
229 |
< |
|
230 |
< |
do i = 1, nComponents |
231 |
< |
write(*,*) "Ident pointer list ident: ", identPtrList(i)%this%atype_ident |
232 |
< |
end do |
233 |
< |
|
229 |
> |
call createMixingList(thisStat) |
230 |
> |
if (thisStat /= 0) then |
231 |
> |
status = -1 |
232 |
> |
return |
233 |
> |
endif |
234 |
|
isljFFinit = .true. |
235 |
|
|
236 |
|
end subroutine init_ljFF |
239 |
|
|
240 |
|
|
241 |
|
|
496 |
– |
!! Takes an ident array and creates an atype pointer list |
497 |
– |
!! based on those identities |
498 |
– |
subroutine new_ljatypePtrList(mysize,ident,PtrList,status) |
499 |
– |
integer, intent(in) :: mysize |
500 |
– |
integer,dimension(:), intent(in) :: ident |
501 |
– |
integer, optional :: status |
502 |
– |
type(lj_atypePtr), dimension(:), pointer :: PtrList |
242 |
|
|
243 |
< |
integer :: thisIdent |
243 |
> |
subroutine createMixingList(status) |
244 |
> |
integer :: listSize |
245 |
> |
integer :: status |
246 |
|
integer :: i |
247 |
< |
integer :: alloc_error |
507 |
< |
type (lj_atype), pointer :: tmpPtr |
247 |
> |
integer :: j |
248 |
|
|
249 |
< |
if (present(status)) status = 0 |
249 |
> |
integer :: outerCounter = 0 |
250 |
> |
integer :: innerCounter = 0 |
251 |
> |
type (lj_atype), pointer :: tmpPtrOuter => null() |
252 |
> |
type (lj_atype), pointer :: tmpPtrInner => null() |
253 |
> |
status = 0 |
254 |
|
|
255 |
< |
write(*,*) "Creating new ljatypePtrList...." |
256 |
< |
! First time through, allocate list |
257 |
< |
if (.not.associated(PtrList)) then |
258 |
< |
write(*,*) "allocating pointer list...." |
259 |
< |
allocate(PtrList(mysize)) |
260 |
< |
else |
517 |
< |
! We want to creat a new ident list so free old list |
518 |
< |
deallocate(PtrList) |
519 |
< |
allocate(PtrList(mysize)) |
520 |
< |
endif |
255 |
> |
listSize = getListLen(ljListHead) |
256 |
> |
if (listSize == 0) then |
257 |
> |
status = -1 |
258 |
> |
return |
259 |
> |
end if |
260 |
> |
|
261 |
|
|
262 |
< |
! Match pointer list |
263 |
< |
write(*,*) "Doing ident search" |
264 |
< |
do i = 1, mysize |
265 |
< |
thisIdent = ident(i) |
266 |
< |
write(*,*) "Calling getLJatype for ident ", thisIdent |
267 |
< |
call getLJatype(thisIdent,tmpPtr) |
268 |
< |
|
269 |
< |
if (.not. associated(tmpPtr)) then |
270 |
< |
write(*,*) "tmpptr was not associated" |
271 |
< |
status = -1 |
272 |
< |
return |
262 |
> |
if (.not. associated(ljMixed)) then |
263 |
> |
allocate(ljMixed(listSize,listSize)) |
264 |
> |
else |
265 |
> |
status = -1 |
266 |
> |
return |
267 |
> |
end if |
268 |
> |
|
269 |
> |
|
270 |
> |
write(*,*) "Creating mixing list" |
271 |
> |
tmpPtrOuter => ljListHead |
272 |
> |
tmpPtrInner => tmpPtrOuter%next |
273 |
> |
do while (associated(tmpPtrOuter)) |
274 |
> |
outerCounter = outerCounter + 1 |
275 |
> |
write(*,*) "Outer index is: ", outerCounter |
276 |
> |
write(*,*) "For atype: ", tmpPtrOuter%atype_ident |
277 |
> |
! do self mixing rule |
278 |
> |
ljMixed(outerCounter,outerCounter)%sigma = tmpPtrOuter%sigma |
279 |
> |
|
280 |
> |
ljMixed(outerCounter,outerCounter)%sigma2 = ljMixed(outerCounter,outerCounter)%sigma & |
281 |
> |
* ljMixed(outerCounter,outerCounter)%sigma |
282 |
> |
|
283 |
> |
ljMixed(outerCounter,outerCounter)%sigma6 = ljMixed(outerCounter,outerCounter)%sigma2 & |
284 |
> |
* ljMixed(outerCounter,outerCounter)%sigma2 & |
285 |
> |
* ljMixed(outerCounter,outerCounter)%sigma2 |
286 |
> |
|
287 |
> |
ljMixed(outerCounter,outerCounter)%epsilon = tmpPtrOuter%epsilon |
288 |
> |
|
289 |
> |
innerCounter = outerCounter + 1 |
290 |
> |
do while (associated(tmpPtrInner)) |
291 |
> |
|
292 |
> |
write(*,*) "Entered inner loop for: ", innerCounter |
293 |
> |
ljMixed(outerCounter,innerCounter)%sigma = & |
294 |
> |
calcLJMix("sigma",tmpPtrOuter%sigma, & |
295 |
> |
tmpPtrInner%sigma) |
296 |
> |
|
297 |
> |
ljMixed(outerCounter,innerCounter)%sigma2 = & |
298 |
> |
ljMixed(outerCounter,innerCounter)%sigma & |
299 |
> |
* ljMixed(outerCounter,innerCounter)%sigma |
300 |
> |
|
301 |
> |
ljMixed(outerCounter,innerCounter)%sigma6 = & |
302 |
> |
ljMixed(outerCounter,innerCounter)%sigma2 & |
303 |
> |
* ljMixed(outerCounter,innerCounter)%sigma2 & |
304 |
> |
* ljMixed(outerCounter,innerCounter)%sigma2 |
305 |
> |
|
306 |
> |
ljMixed(outerCounter,innerCounter)%epsilon = & |
307 |
> |
calcLJMix("epsilon",tmpPtrOuter%epsilon, & |
308 |
> |
tmpPtrInner%epsilon) |
309 |
> |
ljMixed(innerCounter,outerCounter)%sigma = ljMixed(outerCounter,innerCounter)%sigma |
310 |
> |
ljMixed(innerCounter,outerCounter)%sigma2 = ljMixed(outerCounter,innerCounter)%sigma2 |
311 |
> |
ljMixed(innerCounter,outerCounter)%sigma6 = ljMixed(outerCounter,innerCounter)%sigma6 |
312 |
> |
ljMixed(innerCounter,outerCounter)%epsilon = ljMixed(outerCounter,innerCounter)%epsilon |
313 |
> |
|
314 |
> |
|
315 |
> |
tmpPtrInner => tmpPtrInner%next |
316 |
> |
innerCounter = innerCounter + 1 |
317 |
> |
end do |
318 |
> |
! advance pointers |
319 |
> |
tmpPtrOuter => tmpPtrOuter%next |
320 |
> |
if (associated(tmpPtrOuter)) then |
321 |
> |
tmpPtrInner => tmpPtrOuter%next |
322 |
|
endif |
323 |
|
|
535 |
– |
PtrList(i)%this => tmpPtr |
324 |
|
end do |
325 |
|
|
326 |
< |
end subroutine new_ljatypePtrList |
326 |
> |
end subroutine createMixingList |
327 |
|
|
540 |
– |
!! Finds a lj_atype based upon numerical ident |
541 |
– |
!! returns a null pointer if error |
542 |
– |
subroutine getLJatype(ident,ljAtypePtr) |
543 |
– |
integer, intent(in) :: ident |
544 |
– |
type (lj_atype), pointer :: ljAtypePtr |
545 |
– |
type (lj_atype), pointer :: tmplj_atype_ptr => null() |
328 |
|
|
547 |
– |
write(*,*) "Finding ljAtype for ident ", ident |
548 |
– |
ljAtypePtr => null() |
329 |
|
|
550 |
– |
if(.not. associated(lj_atype_list)) return |
330 |
|
|
552 |
– |
! Point at head of list. |
553 |
– |
write(*,*) "Searching at head of list" |
554 |
– |
tmplj_atype_ptr => lj_atype_list |
555 |
– |
find_ident: do |
556 |
– |
if (.not.associated(tmplj_atype_ptr)) then |
557 |
– |
write(*,*) "Find_ident, pointer not associated" |
558 |
– |
exit find_ident |
559 |
– |
else if( tmplj_atype_ptr%atype_ident == ident) then |
560 |
– |
ljAtypePtr => tmplj_atype_ptr |
561 |
– |
exit find_ident |
562 |
– |
endif |
563 |
– |
tmplj_atype_ptr => tmplj_atype_ptr%next |
564 |
– |
end do find_ident |
331 |
|
|
332 |
|
|
333 |
|
|
334 |
|
|
569 |
– |
end subroutine getLJatype |
570 |
– |
|
571 |
– |
|
335 |
|
!! FORCE routine Calculates Lennard Jones forces. |
336 |
|
!-------------------------------------------------------------> |
337 |
|
subroutine do_lj_ff(q,f,potE,do_pot) |
352 |
|
real( kind = DP ), dimension(3,getNlocal()) :: efr |
353 |
|
#endif |
354 |
|
|
355 |
+ |
!! Local arrays needed for MPI |
356 |
+ |
#ifdef IS_MPI |
357 |
+ |
real(kind = dp), dimension(3:getNrow()) :: qRow |
358 |
+ |
real(kind = dp), dimension(3:getNcol()) :: qCol |
359 |
+ |
|
360 |
+ |
real(kind = dp), dimension(3:getNrow()) :: fRow |
361 |
+ |
real(kind = dp), dimension(3:getNcol()) :: fCol |
362 |
+ |
|
363 |
+ |
real(kind = dp), dimension(getNrow()) :: eRow |
364 |
+ |
real(kind = dp), dimension(getNcol()) :: eCol |
365 |
+ |
|
366 |
+ |
real(kind = dp), dimension(getNlocal()) :: eTemp |
367 |
+ |
#endif |
368 |
+ |
|
369 |
+ |
|
370 |
+ |
|
371 |
|
real( kind = DP ) :: pe |
372 |
|
logical :: update_nlist |
373 |
|
|