1 |
!! Calculates Long Range forces. |
2 |
!! @author Charles F. Vardeman II |
3 |
!! @author Matthew Meineke |
4 |
!! @version $Id: do_Forces.F90,v 1.1 2003-03-06 14:52:44 chuckv Exp $, $Date: 2003-03-06 14:52:44 $, $Name: not supported by cvs2svn $, $Revision: 1.1 $ |
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module do_Forces |
9 |
use simulation |
10 |
use definitions |
11 |
use generic_atypes |
12 |
use neighborLists |
13 |
|
14 |
use lj_FF |
15 |
use sticky_FF |
16 |
use dp_FF |
17 |
use gb_FF |
18 |
|
19 |
#ifdef IS_MPI |
20 |
use mpiSimulation |
21 |
#endif |
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implicit none |
23 |
PRIVATE |
24 |
|
25 |
!! Number of lj_atypes in lj_atype_list |
26 |
integer, save :: n_atypes = 0 |
27 |
|
28 |
!! Global list of lj atypes in simulation |
29 |
type (atype), pointer :: ListHead => null() |
30 |
type (atype), pointer :: ListTail => null() |
31 |
|
32 |
|
33 |
!! LJ mixing array |
34 |
! type (lj_atype), dimension(:,:), pointer :: ljMixed => null() |
35 |
|
36 |
|
37 |
logical, save :: firstTime = .True. |
38 |
|
39 |
!! Atype identity pointer lists |
40 |
#ifdef IS_MPI |
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!! Row lj_atype pointer list |
42 |
type (identPtrList), dimension(:), pointer :: identPtrListRow => null() |
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!! Column lj_atype pointer list |
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type (identPtrList), dimension(:), pointer :: identPtrListColumn => null() |
45 |
#else |
46 |
type(identPtrList ), dimension(:), pointer :: identPtrList => null() |
47 |
#endif |
48 |
|
49 |
|
50 |
!! Logical has lj force field module been initialized? |
51 |
logical, save :: isFFinit = .false. |
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|
53 |
|
54 |
!! Public methods and data |
55 |
public :: new_atype |
56 |
public :: do_lj_ff |
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public :: getLjPot |
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public :: init_FF |
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|
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|
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|
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|
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contains |
64 |
|
65 |
!! Adds a new lj_atype to the list. |
66 |
subroutine new_atype(ident,mass,epsilon,sigma, & |
67 |
is_LJ,is_Sticky,is_DP,is_GB,w0,v0,dipoleMoment,status) |
68 |
real( kind = dp ), intent(in) :: mass |
69 |
real( kind = dp ), intent(in) :: epsilon |
70 |
real( kind = dp ), intent(in) :: sigma |
71 |
real( kind = dp ), intent(in) :: w0 |
72 |
real( kind = dp ), intent(in) :: v0 |
73 |
real( kind = dp ), intent(in) :: dipoleMoment |
74 |
|
75 |
integer, intent(in) :: ident |
76 |
integer, intent(out) :: status |
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integer, intent(in) :: is_Sticky |
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integer, intent(in) :: is_DP |
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integer, intent(in) :: is_GB |
80 |
integer, intent(in) :: is_LJ |
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|
82 |
|
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type (atype), pointer :: the_new_atype |
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integer :: alloc_error |
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integer :: atype_counter = 0 |
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integer :: alloc_size |
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integer :: err_stat |
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status = 0 |
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|
90 |
|
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|
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! allocate a new atype |
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allocate(the_new_atype,stat=alloc_error) |
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if (alloc_error /= 0 ) then |
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status = -1 |
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return |
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end if |
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|
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! assign our new atype information |
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the_new_atype%mass = mass |
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the_new_atype%epsilon = epsilon |
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the_new_atype%sigma = sigma |
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the_new_atype%sigma2 = sigma * sigma |
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the_new_atype%sigma6 = the_new_atype%sigma2 * the_new_atype%sigma2 & |
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* the_new_atype%sigma2 |
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the_new_atype%w0 = w0 |
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the_new_atype%v0 = v0 |
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the_new_atype%dipoleMoment = dipoleMoment |
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|
110 |
|
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! assume that this atype will be successfully added |
112 |
the_new_atype%atype_ident = ident |
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the_new_atype%atype_number = n_lj_atypes + 1 |
114 |
|
115 |
if ( is_Sticky /= 0 ) the_new_atype%is_Sticky = .true. |
116 |
if ( is_GB /= 0 ) the_new_atype%is_GB = .true. |
117 |
if ( is_LJ /= 0 ) the_new_atype%is_LJ = .true. |
118 |
if ( is_DP /= 0 ) the_new_atype%is_DP = .true. |
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|
120 |
call add_atype(the_new_atype,ListHead,ListTail,err_stat) |
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if (err_stat /= 0 ) then |
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status = -1 |
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return |
124 |
endif |
125 |
|
126 |
n_atypes = n_atypes + 1 |
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|
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|
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end subroutine new_atype |
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|
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|
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subroutine init_FF(nComponents,ident, status) |
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!! Number of components in ident array |
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integer, intent(inout) :: nComponents |
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!! Array of identities nComponents long corresponding to |
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!! ljatype ident. |
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integer, dimension(nComponents),intent(inout) :: ident |
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!! Result status, success = 0, error = -1 |
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integer, intent(out) :: Status |
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|
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integer :: alloc_stat |
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|
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integer :: thisStat |
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integer :: i |
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|
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integer :: myNode |
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#ifdef IS_MPI |
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integer, allocatable, dimension(:) :: identRow |
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integer, allocatable, dimension(:) :: identCol |
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integer :: nrow |
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integer :: ncol |
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#endif |
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status = 0 |
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|
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|
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|
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|
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!! if were're not in MPI, we just update ljatypePtrList |
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#ifndef IS_MPI |
160 |
call create_IdentPtrlst(ident,ListHead,identPtrList,thisStat) |
161 |
if ( thisStat /= 0 ) then |
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status = -1 |
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return |
164 |
endif |
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|
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|
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! if were're in MPI, we also have to worry about row and col lists |
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#else |
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|
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! We can only set up forces if mpiSimulation has been setup. |
171 |
if (.not. isMPISimSet()) then |
172 |
write(default_error,*) "MPI is not set" |
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status = -1 |
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return |
175 |
endif |
176 |
nrow = getNrow(plan_row) |
177 |
ncol = getNcol(plan_col) |
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mynode = getMyNode() |
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!! Allocate temperary arrays to hold gather information |
180 |
allocate(identRow(nrow),stat=alloc_stat) |
181 |
if (alloc_stat /= 0 ) then |
182 |
status = -1 |
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return |
184 |
endif |
185 |
|
186 |
allocate(identCol(ncol),stat=alloc_stat) |
187 |
if (alloc_stat /= 0 ) then |
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status = -1 |
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return |
190 |
endif |
191 |
|
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!! Gather idents into row and column idents |
193 |
|
194 |
call gather(ident,identRow,plan_row) |
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call gather(ident,identCol,plan_col) |
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|
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|
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!! Create row and col pointer lists |
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|
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call create_IdentPtrlst(identRow,ListHead,identPtrListRow,thisStat) |
201 |
if (thisStat /= 0 ) then |
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status = -1 |
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return |
204 |
endif |
205 |
|
206 |
call create_IdentPtrlst(identCol,ListHead,identPtrListColumn,thisStat) |
207 |
if (thisStat /= 0 ) then |
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status = -1 |
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return |
210 |
endif |
211 |
|
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!! free temporary ident arrays |
213 |
if (allocated(identCol)) then |
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deallocate(identCol) |
215 |
end if |
216 |
if (allocated(identCol)) then |
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deallocate(identRow) |
218 |
endif |
219 |
|
220 |
#endif |
221 |
|
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call initForce_Modules(thisStat) |
223 |
if (thisStat /= 0) then |
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status = -1 |
225 |
return |
226 |
endif |
227 |
|
228 |
!! Create neighbor lists |
229 |
call expandList(thisStat) |
230 |
if (thisStat /= 0) then |
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status = -1 |
232 |
return |
233 |
endif |
234 |
|
235 |
isFFinit = .true. |
236 |
|
237 |
|
238 |
end subroutine init_FF |
239 |
|
240 |
|
241 |
|
242 |
|
243 |
subroutine initForce_Modules(thisStat) |
244 |
integer, intent(out) :: thisStat |
245 |
integer :: my_status |
246 |
|
247 |
thisStat = 0 |
248 |
call init_lj_FF(ListHead,my_status) |
249 |
if (my_status /= 0) then |
250 |
thisStat = -1 |
251 |
return |
252 |
end if |
253 |
|
254 |
end subroutine initForce_Modules |
255 |
|
256 |
|
257 |
|
258 |
|
259 |
!! FORCE routine Calculates Lennard Jones forces. |
260 |
!-------------------------------------------------------------> |
261 |
subroutine do__force_loop(q,A,mu,u_l,f,t,tau,potE,do_pot,FFerror) |
262 |
!! Position array provided by C, dimensioned by getNlocal |
263 |
real ( kind = dp ), dimension(3,getNlocal()) :: q |
264 |
!! Rotation Matrix for each long range particle in simulation. |
265 |
real( kind = dp), dimension(9,getNlocal()) :: A |
266 |
|
267 |
!! Magnitude dipole moment |
268 |
real( kind = dp ), dimension(3,getNlocal()) :: mu |
269 |
!! Unit vectors for dipoles (lab frame) |
270 |
real( kind = dp ), dimension(3,getNlocal()) :: u_l |
271 |
!! Force array provided by C, dimensioned by getNlocal |
272 |
real ( kind = dp ), dimension(3,getNlocal()) :: f |
273 |
!! Torsion array provided by C, dimensioned by getNlocal |
274 |
real( kind = dp ), dimension(3,getNlocal()) :: t |
275 |
|
276 |
!! Stress Tensor |
277 |
real( kind = dp), dimension(9) :: tau |
278 |
real( kind = dp), dimension(9) :: tauTemp |
279 |
real ( kind = dp ) :: potE |
280 |
logical ( kind = 2) :: do_pot |
281 |
integer :: FFerror |
282 |
|
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|
284 |
type(atype), pointer :: Atype_i |
285 |
type(atype), pointer :: Atype_j |
286 |
|
287 |
|
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|
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|
290 |
|
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|
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#ifdef IS_MPI |
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real( kind = DP ) :: pot_local |
294 |
|
295 |
!! Local arrays needed for MPI |
296 |
real(kind = dp), dimension(3,getNrow(plan_row)) :: qRow = 0.0_dp |
297 |
real(kind = dp), dimension(3,getNcol(plan_col)) :: qCol = 0.0_dp |
298 |
|
299 |
real(kind = dp), dimension(3,getNrow(plan_row)) :: muRow = 0.0_dp |
300 |
real(kind = dp), dimension(3,getNcol(plan_col)) :: muCol = 0.0_dp |
301 |
|
302 |
real(kind = dp), dimension(3,getNrow(plan_row)) :: u_lRow = 0.0_dp |
303 |
real(kind = dp), dimension(3,getNcol(plan_col)) :: u_lCol = 0.0_dp |
304 |
|
305 |
real(kind = dp), dimension(3,getNrow(plan_row)) :: ARow = 0.0_dp |
306 |
real(kind = dp), dimension(3,getNcol(plan_col)) :: ACol = 0.0_dp |
307 |
|
308 |
|
309 |
|
310 |
real(kind = dp), dimension(3,getNrow(plan_row)) :: fRow = 0.0_dp |
311 |
real(kind = dp), dimension(3,getNcol(plan_col)) :: fCol = 0.0_dp |
312 |
real(kind = dp), dimension(3,getNlocal()) :: fMPITemp = 0.0_dp |
313 |
|
314 |
real(kind = dp), dimension(3,getNrow(plan_row)) :: tRow = 0.0_dp |
315 |
real(kind = dp), dimension(3,getNcol(plan_col)) :: tCol = 0.0_dp |
316 |
real(kind = dp), dimension(3,getNlocal()) :: tMPITemp = 0.0_dp |
317 |
|
318 |
|
319 |
real(kind = dp), dimension(getNrow(plan_row)) :: eRow = 0.0_dp |
320 |
real(kind = dp), dimension(getNcol(plan_col)) :: eCol = 0.0_dp |
321 |
|
322 |
real(kind = dp), dimension(getNlocal()) :: eTemp = 0.0_dp |
323 |
|
324 |
#endif |
325 |
|
326 |
|
327 |
|
328 |
real( kind = DP ) :: pe |
329 |
logical :: update_nlist |
330 |
|
331 |
|
332 |
integer :: i, j, jbeg, jend, jnab, idim, jdim, idim2, jdim2, dim, dim2 |
333 |
integer :: nlist |
334 |
integer :: j_start |
335 |
integer :: tag_i,tag_j |
336 |
real( kind = DP ) :: r, pot, ftmp, dudr, d2, drdx1, kt1, kt2, kt3, ktmp |
337 |
real( kind = dp ) :: fx,fy,fz |
338 |
real( kind = DP ) :: drdx, drdy, drdz |
339 |
real( kind = DP ) :: rxi, ryi, rzi, rxij, ryij, rzij, rijsq |
340 |
real( kind = DP ) :: rlistsq, rcutsq,rlist,rcut |
341 |
|
342 |
real( kind = DP ) :: dielectric = 0.0_dp |
343 |
|
344 |
! a rig that need to be fixed. |
345 |
#ifdef IS_MPI |
346 |
logical :: newtons_thrd = .true. |
347 |
real( kind = dp ) :: pe_local |
348 |
integer :: nlocal |
349 |
#endif |
350 |
integer :: nrow |
351 |
integer :: ncol |
352 |
integer :: natoms |
353 |
integer :: neighborListSize |
354 |
integer :: listerror |
355 |
!! should we calculate the stress tensor |
356 |
logical :: do_stress = .false. |
357 |
|
358 |
|
359 |
FFerror = 0 |
360 |
|
361 |
! Make sure we are properly initialized. |
362 |
if (.not. isFFInit) then |
363 |
write(default_error,*) "ERROR: lj_FF has not been properly initialized" |
364 |
FFerror = -1 |
365 |
return |
366 |
endif |
367 |
#ifdef IS_MPI |
368 |
if (.not. isMPISimSet()) then |
369 |
write(default_error,*) "ERROR: mpiSimulation has not been properly initialized" |
370 |
FFerror = -1 |
371 |
return |
372 |
endif |
373 |
#endif |
374 |
|
375 |
!! initialize local variables |
376 |
natoms = getNlocal() |
377 |
call getRcut(rcut,rcut2=rcutsq) |
378 |
call getRlist(rlist,rlistsq) |
379 |
!! Find ensemble |
380 |
if (isEnsemble("NPT")) do_stress = .true. |
381 |
|
382 |
#ifndef IS_MPI |
383 |
nrow = natoms - 1 |
384 |
ncol = natoms |
385 |
#else |
386 |
nrow = getNrow(plan_row) |
387 |
ncol = getNcol(plan_col) |
388 |
nlocal = natoms |
389 |
j_start = 1 |
390 |
#endif |
391 |
|
392 |
|
393 |
!! See if we need to update neighbor lists |
394 |
call check(q,update_nlist) |
395 |
! if (firstTime) then |
396 |
! update_nlist = .true. |
397 |
! firstTime = .false. |
398 |
! endif |
399 |
|
400 |
!--------------WARNING........................... |
401 |
! Zero variables, NOTE:::: Forces are zeroed in C |
402 |
! Zeroing them here could delete previously computed |
403 |
! Forces. |
404 |
!------------------------------------------------ |
405 |
#ifndef IS_MPI |
406 |
! nloops = nloops + 1 |
407 |
pe = 0.0E0_DP |
408 |
|
409 |
#else |
410 |
fRow = 0.0E0_DP |
411 |
fCol = 0.0E0_DP |
412 |
|
413 |
pe_local = 0.0E0_DP |
414 |
|
415 |
eRow = 0.0E0_DP |
416 |
eCol = 0.0E0_DP |
417 |
eTemp = 0.0E0_DP |
418 |
#endif |
419 |
|
420 |
! communicate MPI positions |
421 |
#ifdef IS_MPI |
422 |
call gather(q,qRow,plan_row3d) |
423 |
call gather(q,qCol,plan_col3d) |
424 |
|
425 |
call gather(mu,muRow,plan_row3d) |
426 |
call gather(mu,muCol,plan_col3d) |
427 |
|
428 |
call gather(u_l,u_lRow,plan_row3d) |
429 |
call gather(u_l,u_lCol,plan_col3d) |
430 |
|
431 |
call gather(A,ARow,plan_row_rotation) |
432 |
call gather(A,ACol,plan_col_rotation) |
433 |
|
434 |
#endif |
435 |
|
436 |
|
437 |
if (update_nlist) then |
438 |
|
439 |
! save current configuration, contruct neighbor list, |
440 |
! and calculate forces |
441 |
call save_neighborList(q) |
442 |
|
443 |
neighborListSize = getNeighborListSize() |
444 |
nlist = 0 |
445 |
|
446 |
|
447 |
|
448 |
do i = 1, nrow |
449 |
point(i) = nlist + 1 |
450 |
#ifdef IS_MPI |
451 |
ljAtype_i => identPtrListRow(i)%this |
452 |
tag_i = tagRow(i) |
453 |
rxi = qRow(1,i) |
454 |
ryi = qRow(2,i) |
455 |
rzi = qRow(3,i) |
456 |
#else |
457 |
ljAtype_i => identPtrList(i)%this |
458 |
j_start = i + 1 |
459 |
rxi = q(1,i) |
460 |
ryi = q(2,i) |
461 |
rzi = q(3,i) |
462 |
#endif |
463 |
|
464 |
inner: do j = j_start, ncol |
465 |
#ifdef IS_MPI |
466 |
! Assign identity pointers and tags |
467 |
ljAtype_j => identPtrListColumn(j)%this |
468 |
tag_j = tagColumn(j) |
469 |
if (newtons_thrd) then |
470 |
if (tag_i <= tag_j) then |
471 |
if (mod(tag_i + tag_j,2) == 0) cycle inner |
472 |
else |
473 |
if (mod(tag_i + tag_j,2) == 1) cycle inner |
474 |
endif |
475 |
endif |
476 |
|
477 |
rxij = wrap(rxi - qCol(1,j), 1) |
478 |
ryij = wrap(ryi - qCol(2,j), 2) |
479 |
rzij = wrap(rzi - qCol(3,j), 3) |
480 |
#else |
481 |
ljAtype_j => identPtrList(j)%this |
482 |
rxij = wrap(rxi - q(1,j), 1) |
483 |
ryij = wrap(ryi - q(2,j), 2) |
484 |
rzij = wrap(rzi - q(3,j), 3) |
485 |
|
486 |
#endif |
487 |
rijsq = rxij*rxij + ryij*ryij + rzij*rzij |
488 |
|
489 |
#ifdef IS_MPI |
490 |
if (rijsq <= rlistsq .AND. & |
491 |
tag_j /= tag_i) then |
492 |
#else |
493 |
|
494 |
if (rijsq < rlistsq) then |
495 |
#endif |
496 |
|
497 |
nlist = nlist + 1 |
498 |
if (nlist > neighborListSize) then |
499 |
call expandList(listerror) |
500 |
if (listerror /= 0) then |
501 |
FFerror = -1 |
502 |
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
503 |
return |
504 |
end if |
505 |
endif |
506 |
list(nlist) = j |
507 |
|
508 |
|
509 |
if (rijsq < rcutsq) then |
510 |
|
511 |
r = dsqrt(rijsq) |
512 |
|
513 |
call getLJPot(r,pot,dudr,ljAtype_i,ljAtype_j) |
514 |
|
515 |
#ifdef IS_MPI |
516 |
eRow(i) = eRow(i) + pot*0.5 |
517 |
eCol(i) = eCol(i) + pot*0.5 |
518 |
#else |
519 |
pe = pe + pot |
520 |
#endif |
521 |
|
522 |
drdx = -rxij / r |
523 |
drdy = -ryij / r |
524 |
drdz = -rzij / r |
525 |
|
526 |
fx = dudr * drdx |
527 |
fy = dudr * drdy |
528 |
fz = dudr * drdz |
529 |
|
530 |
#ifdef IS_MPI |
531 |
fCol(1,j) = fCol(1,j) - fx |
532 |
fCol(2,j) = fCol(2,j) - fy |
533 |
fCol(3,j) = fCol(3,j) - fz |
534 |
|
535 |
fRow(1,j) = fRow(1,j) + fx |
536 |
fRow(2,j) = fRow(2,j) + fy |
537 |
fRow(3,j) = fRow(3,j) + fz |
538 |
#else |
539 |
f(1,j) = f(1,j) - fx |
540 |
f(2,j) = f(2,j) - fy |
541 |
f(3,j) = f(3,j) - fz |
542 |
f(1,i) = f(1,i) + fx |
543 |
f(2,i) = f(2,i) + fy |
544 |
f(3,i) = f(3,i) + fz |
545 |
#endif |
546 |
|
547 |
if (do_stress) then |
548 |
tauTemp(1) = tauTemp(1) + fx * rxij |
549 |
tauTemp(2) = tauTemp(2) + fx * ryij |
550 |
tauTemp(3) = tauTemp(3) + fx * rzij |
551 |
tauTemp(4) = tauTemp(4) + fy * rxij |
552 |
tauTemp(5) = tauTemp(5) + fy * ryij |
553 |
tauTemp(6) = tauTemp(6) + fy * rzij |
554 |
tauTemp(7) = tauTemp(7) + fz * rxij |
555 |
tauTemp(8) = tauTemp(8) + fz * ryij |
556 |
tauTemp(9) = tauTemp(9) + fz * rzij |
557 |
endif |
558 |
endif |
559 |
enddo inner |
560 |
enddo |
561 |
|
562 |
#ifdef IS_MPI |
563 |
point(nrow + 1) = nlist + 1 |
564 |
#else |
565 |
point(natoms) = nlist + 1 |
566 |
#endif |
567 |
|
568 |
else |
569 |
|
570 |
! use the list to find the neighbors |
571 |
do i = 1, nrow |
572 |
JBEG = POINT(i) |
573 |
JEND = POINT(i+1) - 1 |
574 |
! check thiat molecule i has neighbors |
575 |
if (jbeg .le. jend) then |
576 |
#ifdef IS_MPI |
577 |
ljAtype_i => identPtrListRow(i)%this |
578 |
rxi = qRow(1,i) |
579 |
ryi = qRow(2,i) |
580 |
rzi = qRow(3,i) |
581 |
#else |
582 |
ljAtype_i => identPtrList(i)%this |
583 |
rxi = q(1,i) |
584 |
ryi = q(2,i) |
585 |
rzi = q(3,i) |
586 |
#endif |
587 |
do jnab = jbeg, jend |
588 |
j = list(jnab) |
589 |
#ifdef IS_MPI |
590 |
ljAtype_j = identPtrListColumn(j)%this |
591 |
rxij = wrap(rxi - qCol(1,j), 1) |
592 |
ryij = wrap(ryi - qCol(2,j), 2) |
593 |
rzij = wrap(rzi - qCol(3,j), 3) |
594 |
#else |
595 |
ljAtype_j = identPtrList(j)%this |
596 |
rxij = wrap(rxi - q(1,j), 1) |
597 |
ryij = wrap(ryi - q(2,j), 2) |
598 |
rzij = wrap(rzi - q(3,j), 3) |
599 |
#endif |
600 |
rijsq = rxij*rxij + ryij*ryij + rzij*rzij |
601 |
|
602 |
if (rijsq < rcutsq) then |
603 |
|
604 |
r = dsqrt(rijsq) |
605 |
|
606 |
call getLJPot(r,pot,dudr,ljAtype_i,ljAtype_j) |
607 |
#ifdef IS_MPI |
608 |
eRow(i) = eRow(i) + pot*0.5 |
609 |
eCol(i) = eCol(i) + pot*0.5 |
610 |
#else |
611 |
pe = pe + pot |
612 |
#endif |
613 |
|
614 |
drdx = -rxij / r |
615 |
drdy = -ryij / r |
616 |
drdz = -rzij / r |
617 |
|
618 |
fx = dudr * drdx |
619 |
fy = dudr * drdy |
620 |
fz = dudr * drdz |
621 |
|
622 |
#ifdef IS_MPI |
623 |
fCol(1,j) = fCol(1,j) - fx |
624 |
fCol(2,j) = fCol(2,j) - fy |
625 |
fCol(3,j) = fCol(3,j) - fz |
626 |
|
627 |
fRow(1,j) = fRow(1,j) + fx |
628 |
fRow(2,j) = fRow(2,j) + fy |
629 |
fRow(3,j) = fRow(3,j) + fz |
630 |
#else |
631 |
f(1,j) = f(1,j) - fx |
632 |
f(2,j) = f(2,j) - fy |
633 |
f(3,j) = f(3,j) - fz |
634 |
f(1,i) = f(1,i) + fx |
635 |
f(2,i) = f(2,i) + fy |
636 |
f(3,i) = f(3,i) + fz |
637 |
#endif |
638 |
|
639 |
if (do_stress) then |
640 |
tauTemp(1) = tauTemp(1) + fx * rxij |
641 |
tauTemp(2) = tauTemp(2) + fx * ryij |
642 |
tauTemp(3) = tauTemp(3) + fx * rzij |
643 |
tauTemp(4) = tauTemp(4) + fy * rxij |
644 |
tauTemp(5) = tauTemp(5) + fy * ryij |
645 |
tauTemp(6) = tauTemp(6) + fy * rzij |
646 |
tauTemp(7) = tauTemp(7) + fz * rxij |
647 |
tauTemp(8) = tauTemp(8) + fz * ryij |
648 |
tauTemp(9) = tauTemp(9) + fz * rzij |
649 |
endif |
650 |
|
651 |
|
652 |
endif |
653 |
enddo |
654 |
endif |
655 |
enddo |
656 |
endif |
657 |
|
658 |
|
659 |
|
660 |
#ifdef IS_MPI |
661 |
!!distribute forces |
662 |
|
663 |
call scatter(fRow,f,plan_row3d) |
664 |
call scatter(fCol,fMPITemp,plan_col3d) |
665 |
|
666 |
do i = 1,nlocal |
667 |
f(1:3,i) = f(1:3,i) + fMPITemp(1:3,i) |
668 |
end do |
669 |
|
670 |
|
671 |
call scatter(tRow,t,plan_row3d) |
672 |
call scatter(tCol,tMPITemp,plan_col3d) |
673 |
|
674 |
do i = 1,nlocal |
675 |
t(1:3,i) = t(1:3,i) + tMPITemp(1:3,i) |
676 |
end do |
677 |
|
678 |
|
679 |
if (do_pot) then |
680 |
! scatter/gather pot_row into the members of my column |
681 |
call scatter(eRow,eTemp,plan_row) |
682 |
|
683 |
! scatter/gather pot_local into all other procs |
684 |
! add resultant to get total pot |
685 |
do i = 1, nlocal |
686 |
pe_local = pe_local + eTemp(i) |
687 |
enddo |
688 |
if (newtons_thrd) then |
689 |
eTemp = 0.0E0_DP |
690 |
call scatter(eCol,eTemp,plan_col) |
691 |
do i = 1, nlocal |
692 |
pe_local = pe_local + eTemp(i) |
693 |
enddo |
694 |
endif |
695 |
pe = pe_local |
696 |
endif |
697 |
|
698 |
#endif |
699 |
|
700 |
potE = pe |
701 |
|
702 |
|
703 |
if (do_stress) then |
704 |
#ifdef IS_MPI |
705 |
mpi_allreduce = (tau,tauTemp,9,mpi_double_precision,mpi_sum, & |
706 |
mpi_comm_world,mpi_err) |
707 |
#else |
708 |
tau = tauTemp |
709 |
#endif |
710 |
endif |
711 |
|
712 |
|
713 |
end subroutine do_force_loop |
714 |
|
715 |
|
716 |
|
717 |
end module do_Forces |