ViewVC Help
View File | Revision Log | Show Annotations | View Changeset | Root Listing
root/group/trunk/OOPSE_old/src/mdtools/libmdCode/do_Forces.F90
(Generate patch)

Comparing trunk/OOPSE_old/src/mdtools/libmdCode/do_Forces.F90 (file contents):
Revision 292 by chuckv, Thu Mar 6 14:52:44 2003 UTC vs.
Revision 330 by gezelter, Wed Mar 12 23:15:46 2003 UTC

# Line 1 | Line 1
1 + !! do_Forces.F90
2 + !! module do_Forces
3   !! Calculates Long Range forces.
4 +
5   !! @author Charles F. Vardeman II
6   !! @author Matthew Meineke
7 < !! @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 $
7 > !! @version $Id: do_Forces.F90,v 1.16 2003-03-12 23:15:46 gezelter Exp $, $Date: 2003-03-12 23:15:46 $, $Name: not supported by cvs2svn $, $Revision: 1.16 $
8  
9  
10  
11   module do_Forces
12    use simulation
13    use definitions
14 <  use generic_atypes
15 <  use neighborLists
16 <  
17 <  use lj_FF
18 <  use sticky_FF
16 <  use dp_FF
17 <  use gb_FF
14 >  use atype_module
15 >  use neighborLists  
16 >  use lj
17 >  use sticky_pair
18 >  use dipole_dipole
19  
20   #ifdef IS_MPI
21    use mpiSimulation
# Line 22 | Line 23 | module do_Forces
23    implicit none
24    PRIVATE
25  
26 < !! Number of lj_atypes in lj_atype_list
27 <  integer, save :: n_atypes = 0
26 >  logical, save :: do_forces_initialized = .false.
27 >  logical, save :: FF_uses_LJ
28 >  logical, save :: FF_uses_sticky
29 >  logical, save :: FF_uses_dipoles
30 >  logical, save :: FF_uses_RF
31 >  logical, save :: FF_uses_GB
32 >  logical, save :: FF_uses_EAM
33  
28 – !! Global list of lj atypes in simulation
29 –  type (atype), pointer :: ListHead => null()
30 –  type (atype), pointer :: ListTail => null()
34  
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
41 – !! Row lj_atype pointer list
42 –  type (identPtrList), dimension(:), pointer :: identPtrListRow => null()
43 – !! Column lj_atype pointer list
44 –  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.
52 –
53 –
54 – !! Public methods and data
55 –  public :: new_atype
56 –  public :: do_lj_ff
57 –  public :: getLjPot
35    public :: init_FF
36 +  public :: do_force_loop
37  
60 –  
61 –
62 –
38   contains
39  
40 < !! Adds a new lj_atype to the list.
41 <  subroutine new_atype(ident,mass,epsilon,sigma, &
42 <       is_LJ,is_Sticky,is_DP,is_GB,w0,v0,dipoleMoment,status)
43 <    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
40 >  subroutine init_FF(thisStat)
41 >  
42 >    integer, intent(out) :: my_status
43 >    integer :: thisStat = 0
44  
45 <    integer, intent(in) :: ident
76 <    integer, intent(out) :: status
77 <    integer, intent(in) :: is_Sticky
78 <    integer, intent(in) :: is_DP
79 <    integer, intent(in) :: is_GB
80 <    integer, intent(in) :: is_LJ
45 >    ! be a smarter subroutine.
46  
47 <
48 <    type (atype), pointer :: the_new_atype
49 <    integer :: alloc_error
50 <    integer :: atype_counter = 0
86 <    integer :: alloc_size
87 <    integer :: err_stat
88 <    status = 0
89 <
90 <
91 <
92 < ! allocate a new atype    
93 <    allocate(the_new_atype,stat=alloc_error)
94 <    if (alloc_error /= 0 ) then
95 <       status = -1
47 >    
48 >    call init_lj_FF(my_status)
49 >    if (my_status /= 0) then
50 >       thisStat = -1
51         return
52      end if
98 –
99 – ! assign our new atype information
100 –    the_new_atype%mass        = mass
101 –    the_new_atype%epsilon     = epsilon
102 –    the_new_atype%sigma       = sigma
103 –    the_new_atype%sigma2      = sigma * sigma
104 –    the_new_atype%sigma6      = the_new_atype%sigma2 * the_new_atype%sigma2 &
105 –         * the_new_atype%sigma2
106 –    the_new_atype%w0       = w0
107 –    the_new_atype%v0       = v0
108 –    the_new_atype%dipoleMoment       = dipoleMoment
109 –
53      
54 < ! assume that this atype will be successfully added
55 <    the_new_atype%atype_ident = ident
56 <    the_new_atype%atype_number = n_lj_atypes + 1
54 >    call check_sticky_FF(my_status)
55 >    if (my_status /= 0) then
56 >       thisStat = -1
57 >       return
58 >    end if
59      
60 <    if ( is_Sticky /= 0 )    the_new_atype%is_Sticky   = .true.
61 <    if ( is_GB /= 0 )        the_new_atype%is_GB       = .true.
62 <    if ( is_LJ /= 0 )        the_new_atype%is_LJ       = .true.
118 <    if ( is_DP /= 0 )        the_new_atype%is_DP       = .true.
60 >    do_forces_initialized = .true.    
61 >    
62 >  end subroutine init_FF
63  
120 –    call add_atype(the_new_atype,ListHead,ListTail,err_stat)
121 –    if (err_stat /= 0 ) then
122 –       status = -1
123 –       return
124 –    endif
64  
126 –    n_atypes = n_atypes + 1
65  
66 +  !! Does force loop over i,j pairs. Calls do_pair to calculates forces.
67 +  !------------------------------------------------------------->
68 +  subroutine do_force_loop(q, A, u_l, f, t, tau, pot, do_pot_c, do_stress_c, &
69 +       error)
70 +    !! Position array provided by C, dimensioned by getNlocal
71 +    real ( kind = dp ), dimension(3,getNlocal()) :: q
72 +    !! Rotation Matrix for each long range particle in simulation.
73 +    real( kind = dp), dimension(9,getNlocal()) :: A    
74 +    !! Unit vectors for dipoles (lab frame)
75 +    real( kind = dp ), dimension(3,getNlocal()) :: u_l
76 +    !! Force array provided by C, dimensioned by getNlocal
77 +    real ( kind = dp ), dimension(3,getNlocal()) :: f
78 +    !! Torsion array provided by C, dimensioned by getNlocal
79 +    real( kind = dp ), dimension(3,getNlocal()) :: t    
80 +    !! Stress Tensor
81 +    real( kind = dp), dimension(9) :: tau  
82 +    real ( kind = dp ) :: pot
83 +    logical ( kind = 2) :: do_pot_c, do_stress_c
84 +    logical :: do_pot
85 +    logical :: do_stress
86 + #ifdef IS_MPI
87 +    real( kind = DP ) :: pot_local
88 +    integer :: nrow
89 +    integer :: ncol
90 + #endif
91 +    integer :: nlocal
92 +    integer :: natoms    
93 +    logical :: update_nlist  
94 +    integer :: i, j, jbeg, jend, jnab
95 +    integer :: nlist
96 +    real( kind = DP ) ::  rijsq, rlistsq, rcutsq, rlist, rcut
97 +    real(kind=dp),dimension(3) :: d
98 +    real(kind=dp) :: rfpot, mu_i, virial
99 +    integer :: me_i
100 +    logical :: is_dp_i
101 +    integer :: neighborListSize
102 +    integer :: listerror, error
103  
104 <  end subroutine new_atype
104 >    !! initialize local variables  
105  
106 + #ifdef IS_MPI
107 +    nlocal = getNlocal()
108 +    nrow   = getNrow(plan_row)
109 +    ncol   = getNcol(plan_col)
110 + #else
111 +    nlocal = getNlocal()
112 +    natoms = nlocal
113 + #endif
114  
115 <  subroutine init_FF(nComponents,ident, status)
116 < !! Number of components in ident array
117 <    integer, intent(inout) :: nComponents
118 < !! Array of identities nComponents long corresponding to
119 < !! ljatype ident.
137 <    integer, dimension(nComponents),intent(inout) :: ident
138 < !!  Result status, success = 0, error = -1
139 <    integer, intent(out) :: Status
115 >    call getRcut(rcut,rcut2=rcutsq)
116 >    call getRlist(rlist,rlistsq)
117 >    
118 >    call check_initialization()
119 >    call zero_work_arrays()
120  
121 <    integer :: alloc_stat
121 >    do_pot = do_pot_c
122 >    do_stress = do_stress_c
123  
124 <    integer :: thisStat
125 <    integer :: i
124 >    ! Gather all information needed by all force loops:
125 >    
126 > #ifdef IS_MPI    
127  
128 <    integer :: myNode
129 < #ifdef IS_MPI
130 <    integer, allocatable, dimension(:) :: identRow
131 <    integer, allocatable, dimension(:) :: identCol
132 <    integer :: nrow
133 <    integer :: ncol
128 >    call gather(q,q_Row,plan_row3d)
129 >    call gather(q,q_Col,plan_col3d)
130 >        
131 >    if (FF_UsesDirectionalAtoms() .and. SimUsesDirectionalAtoms()) then
132 >       call gather(u_l,u_l_Row,plan_row3d)
133 >       call gather(u_l,u_l_Col,plan_col3d)
134 >      
135 >       call gather(A,A_Row,plan_row_rotation)
136 >       call gather(A,A_Col,plan_col_rotation)
137 >    endif
138 >    
139   #endif
153 –    status = 0
154 –  
155 –
140      
141 <
142 < !! if were're not in MPI, we just update ljatypePtrList
143 < #ifndef IS_MPI
144 <    call create_IdentPtrlst(ident,ListHead,identPtrList,thisStat)
145 <    if ( thisStat /= 0 ) then
146 <       status = -1
147 <       return
141 >    if (FF_RequiresPrepairCalc() .and. SimRequiresPrepairCalc()) then
142 >       !! See if we need to update neighbor lists
143 >       call checkNeighborList(nlocal, q, rcut, rlist, update_nlist)  
144 >       !! if_mpi_gather_stuff_for_prepair
145 >       !! do_prepair_loop_if_needed
146 >       !! if_mpi_scatter_stuff_from_prepair
147 >       !! if_mpi_gather_stuff_from_prepair_to_main_loop
148 >    else
149 >       !! See if we need to update neighbor lists
150 >       call checkNeighborList(nlocal, q, rcut, rlist, update_nlist)  
151      endif
152 +    
153 + #ifdef IS_MPI
154 +    
155 +    if (update_nlist) then
156 +      
157 +       !! save current configuration, construct neighbor list,
158 +       !! and calculate forces
159 +       call save_neighborList(q)
160 +      
161 +       neighborListSize = getNeighborListSize()
162 +       nlist = 0      
163 +      
164 +       do i = 1, nrow
165 +          point(i) = nlist + 1
166 +          
167 +          inner: do j = 1, ncol
168 +            
169 +             if (checkExcludes(i,j)) cycle inner:
170 +            
171 +             call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq)
172 +            
173 +             if (rijsq <  rlistsq) then            
174 +                
175 +                nlist = nlist + 1
176 +                
177 +                if (nlist > neighborListSize) then
178 +                   call expandNeighborList(nlocal, listerror)
179 +                   if (listerror /= 0) then
180 +                      error = -1
181 +                      write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded."
182 +                      return
183 +                   end if
184 +                endif
185 +                
186 +                list(nlist) = j
187 +                                
188 +                if (rijsq <  rcutsq) then
189 +                   call do_pair(i, j, rijsq, d, do_pot, do_stress)
190 +                endif
191 +             endif
192 +          enddo inner
193 +       enddo
194  
195 +       point(nrow + 1) = nlist + 1
196 +      
197 +    else  !! (of update_check)
198 +
199 +       ! use the list to find the neighbors
200 +       do i = 1, nrow
201 +          JBEG = POINT(i)
202 +          JEND = POINT(i+1) - 1
203 +          ! check thiat molecule i has neighbors
204 +          if (jbeg .le. jend) then
205 +            
206 +             do jnab = jbeg, jend
207 +                j = list(jnab)
208 +
209 +                call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq)
210 +                call do_pair(i, j, rijsq, d, do_pot, do_stress)
211 +
212 +             enddo
213 +          endif
214 +       enddo
215 +    endif
216      
167 – ! if were're in MPI, we also have to worry about row and col lists    
217   #else
218 <  
219 < ! We can only set up forces if mpiSimulation has been setup.
220 <    if (.not. isMPISimSet()) then
221 <       write(default_error,*) "MPI is not set"
222 <       status = -1
223 <       return
224 <    endif
225 <    nrow = getNrow(plan_row)
226 <    ncol = getNcol(plan_col)
227 <    mynode = getMyNode()
228 < !! Allocate temperary arrays to hold gather information
229 <    allocate(identRow(nrow),stat=alloc_stat)
230 <    if (alloc_stat /= 0 ) then
231 <       status = -1
232 <       return
233 <    endif
218 >    
219 >    if (update_nlist) then
220 >      
221 >       ! save current configuration, contruct neighbor list,
222 >       ! and calculate forces
223 >       call save_neighborList(q)
224 >      
225 >       neighborListSize = getNeighborListSize()
226 >       nlist = 0
227 >      
228 >       do i = 1, natoms-1
229 >          point(i) = nlist + 1
230 >          
231 >          inner: do j = i+1, natoms
232 >            
233 >             if (checkExcludes(i,j)) cycle inner:
234 >            
235 >             call get_interatomic_vector(q(:,i), q(:,j), d, rijsq)
236 >          
237 >             if (rijsq <  rlistsq) then
238 >                
239 >                nlist = nlist + 1
240 >                
241 >                if (nlist > neighborListSize) then
242 >                   call expandList(natoms, listerror)
243 >                   if (listerror /= 0) then
244 >                      error = -1
245 >                      write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded."
246 >                      return
247 >                   end if
248 >                endif
249 >                
250 >                list(nlist) = j
251 >                
252 >                if (rijsq <  rcutsq) then
253 >                   call do_pair(i, j, rijsq, d, do_pot, do_stress)
254 >                endif
255 >             endif
256 >          enddo inner
257 >       enddo
258 >      
259 >       point(natoms) = nlist + 1
260 >      
261 >    else !! (update)
262 >      
263 >       ! use the list to find the neighbors
264 >       do i = 1, natoms-1
265 >          JBEG = POINT(i)
266 >          JEND = POINT(i+1) - 1
267 >          ! check thiat molecule i has neighbors
268 >          if (jbeg .le. jend) then
269 >            
270 >             do jnab = jbeg, jend
271 >                j = list(jnab)
272  
273 <    allocate(identCol(ncol),stat=alloc_stat)
274 <    if (alloc_stat /= 0 ) then
188 <       status = -1
189 <       return
190 <    endif
273 >                call get_interatomic_vector(q(:,i), q(:,j), d, rijsq)
274 >                call do_pair(i, j, rijsq, d, do_pot, do_stress)
275  
276 < !! Gather idents into row and column idents
277 <
278 <    call gather(ident,identRow,plan_row)
279 <    call gather(ident,identCol,plan_col)
276 >             enddo
277 >          endif
278 >       enddo
279 >    endif
280      
281 <  
282 < !! Create row and col pointer lists
283 <  
284 <    call create_IdentPtrlst(identRow,ListHead,identPtrListRow,thisStat)
285 <    if (thisStat /= 0 ) then
286 <       status = -1
287 <       return
281 > #endif
282 >    
283 >    ! phew, done with main loop.
284 >    
285 > #ifdef IS_MPI
286 >    !!distribute forces
287 >    
288 >    call scatter(f_Row,f,plan_row3d)
289 >    call scatter(f_Col,f_temp,plan_col3d)
290 >    do i = 1,nlocal
291 >       f(1:3,i) = f(1:3,i) + f_temp(1:3,i)
292 >    end do
293 >    
294 >    if (FF_UsesDirectionalAtoms() .and. SimUsesDirectionalAtoms()) then
295 >       call scatter(t_Row,t,plan_row3d)
296 >       call scatter(t_Col,t_temp,plan_col3d)
297 >      
298 >       do i = 1,nlocal
299 >          t(1:3,i) = t(1:3,i) + t_temp(1:3,i)
300 >       end do
301      endif
302 <  
303 <    call create_IdentPtrlst(identCol,ListHead,identPtrListColumn,thisStat)
304 <    if (thisStat /= 0 ) then
305 <       status = -1
306 <       return
307 <    endif
302 >    
303 >    if (do_pot) then
304 >       ! scatter/gather pot_row into the members of my column
305 >       call scatter(pot_Row, pot_Temp, plan_row)
306 >      
307 >       ! scatter/gather pot_local into all other procs
308 >       ! add resultant to get total pot
309 >       do i = 1, nlocal
310 >          pot_local = pot_local + pot_Temp(i)
311 >       enddo
312  
313 < !! free temporary ident arrays
213 <    if (allocated(identCol)) then
214 <       deallocate(identCol)
215 <    end if
216 <    if (allocated(identCol)) then
217 <       deallocate(identRow)
218 <    endif
313 >       pot_Temp = 0.0_DP
314  
315 +       call scatter(pot_Col, pot_Temp, plan_col)
316 +       do i = 1, nlocal
317 +          pot_local = pot_local + pot_Temp(i)
318 +       enddo
319 +      
320 +    endif    
321   #endif
221 –    
222 –    call initForce_Modules(thisStat)
223 –    if (thisStat /= 0) then
224 –       status = -1
225 –       return
226 –    endif
322  
323 < !! Create neighbor lists
324 <    call expandList(thisStat)
325 <    if (thisStat /= 0) then
326 <       status = -1
327 <       return
323 >    if (FF_RequiresPostpairCalc() .and. SimRequiresPostpairCalc()) then
324 >      
325 >       if (FF_uses_RF .and. SimUsesRF()) then
326 >          
327 > #ifdef IS_MPI
328 >          call scatter(rf_Row,rf,plan_row3d)
329 >          call scatter(rf_Col,rf_Temp,plan_col3d)
330 >          do i = 1,nlocal
331 >             rf(1:3,i) = rf(1:3,i) + rf_Temp(1:3,i)
332 >          end do
333 > #endif
334 >          
335 >          do i = 1, getNlocal()
336 >
337 >             rfpot = 0.0_DP
338 > #ifdef IS_MPI
339 >             me_i = atid_row(i)
340 > #else
341 >             me_i = atid(i)
342 > #endif
343 >             call getElementProperty(atypes, me_i, "is_DP", is_DP_i)      
344 >             if ( is_DP_i ) then
345 >                call getElementProperty(atypes, me_i, "dipole_moment", mu_i)
346 >                !! The reaction field needs to include a self contribution
347 >                !! to the field:
348 >                call accumulate_self_rf(i, mu_i, u_l)            
349 >                !! Get the reaction field contribution to the
350 >                !! potential and torques:
351 >                call reaction_field_final(i, mu_i, u_l, rfpot, t, do_pot)
352 > #ifdef IS_MPI
353 >                pot_local = pot_local + rfpot
354 > #else
355 >                pot = pot + rfpot
356 > #endif
357 >             endif            
358 >          enddo
359 >       endif
360      endif
361  
235 –    isFFinit = .true.
362  
363 + #ifdef IS_MPI
364  
365 <  end subroutine init_FF
365 >    if (do_pot) then
366 >       pot = pot_local
367 >       !! we assume the c code will do the allreduce to get the total potential
368 >       !! we could do it right here if we needed to...
369 >    endif
370  
371 +    if (do_stress) then
372 +       call mpi_allreduce(tau, tau_Temp,9,mpi_double_precision,mpi_sum, &
373 +            mpi_comm_world,mpi_err)
374 +       call mpi_allreduce(virial, virial_Temp,1,mpi_double_precision,mpi_sum, &
375 +            mpi_comm_world,mpi_err)
376 +    endif
377  
378 + #else
379  
380 +    if (do_stress) then
381 +       tau = tau_Temp
382 +       virial = virial_Temp
383 +    endif
384  
385 <  subroutine initForce_Modules(thisStat)
244 <    integer, intent(out) :: thisStat
245 <    integer :: my_status
385 > #endif
386      
387 <    thisStat = 0
248 <    call init_lj_FF(ListHead,my_status)
249 <    if (my_status /= 0) then
250 <       thisStat = -1
251 <       return
252 <    end if
387 >  end subroutine do_force_loop
388  
254 –  end subroutine initForce_Modules
389  
390 + !! Calculate any pre-force loop components and update nlist if necessary.
391 +  subroutine do_preForce(updateNlist)
392 +    logical, intent(inout) :: updateNlist
393  
394  
395  
396 < !! 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
396 >  end subroutine do_preForce
397  
398 <  !! Magnitude dipole moment
399 <    real( kind = dp ), dimension(3,getNlocal()) :: mu
400 <  !! Unit vectors for dipoles (lab frame)
398 >  !! Calculate any post force loop components, i.e. reaction field, etc.
399 >  subroutine do_postForce()
400 >
401 >
402 >
403 >  end subroutine do_postForce
404 >
405 >  subroutine do_pair(i, j, rijsq, d, do_pot, do_stress)
406 >
407 >    real( kind = dp ) :: pot
408      real( kind = dp ), dimension(3,getNlocal()) :: u_l
409 < !! Force array provided by C, dimensioned by getNlocal
410 <    real ( kind = dp ), dimension(3,getNlocal()) :: f
411 < !! Torsion array provided by C, dimensioned by getNlocal
274 <    real( kind = dp ), dimension(3,getNlocal()) :: t
409 >    real (kind=dp), dimension(9,getNlocal()) :: A
410 >    real (kind=dp), dimension(3,getNlocal()) :: f
411 >    real (kind=dp), dimension(3,getNlocal()) :: t
412  
413 < !! Stress Tensor
414 <    real( kind = dp), dimension(9) :: tau
415 <    real( kind = dp), dimension(9) :: tauTemp
416 <    real ( kind = dp ) :: potE
417 <    logical ( kind = 2) :: do_pot
418 <    integer :: FFerror
413 >    logical, intent(inout) :: do_pot, do_stress
414 >    integer, intent(in) :: i, j
415 >    real ( kind = dp ), intent(in)    :: rijsq
416 >    real ( kind = dp )                :: r
417 >    real ( kind = dp ), intent(inout) :: d(3)
418 >    logical :: is_LJ_i, is_LJ_j
419 >    logical :: is_DP_i, is_DP_j
420 >    logical :: is_Sticky_i, is_Sticky_j
421 >    integer :: me_i, me_j
422  
423 +    r = sqrt(rijsq)
424      
425 <    type(atype), pointer :: Atype_i
285 <    type(atype), pointer :: Atype_j
425 > #ifdef IS_MPI
426  
427 +    me_i = atid_row(i)
428 +    me_j = atid_col(j)
429  
430 + #else
431  
432 +    me_i = atid(i)
433 +    me_j = atid(j)
434  
435 <  
435 > #endif
436  
292 – #ifdef IS_MPI
293 –  real( kind = DP ) :: pot_local
437  
438 < !! Local arrays needed for MPI
439 <  real(kind = dp), dimension(3,getNrow(plan_row)) :: qRow = 0.0_dp
440 <  real(kind = dp), dimension(3,getNcol(plan_col)) :: qCol = 0.0_dp
438 >    if (FF_uses_LJ .and. SimUsesLJ()) then
439 >       call getElementProperty(atypes, me_i, "is_LJ", is_LJ_i)
440 >       call getElementProperty(atypes, me_j, "is_LJ", is_LJ_j)
441 >      
442 >       if ( is_LJ_i .and. is_LJ_j ) &
443 >            call do_lj_pair(i, j, d, r, rijsq, pot, f, do_pot, do_stress)
444 >    endif
445 >      
446  
447 <  real(kind = dp), dimension(3,getNrow(plan_row)) :: muRow = 0.0_dp
448 <  real(kind = dp), dimension(3,getNcol(plan_col)) :: muCol = 0.0_dp
447 >    if (FF_uses_dipoles .and. SimUsesDipoles()) then
448 >       call getElementProperty(atypes, me_i, "is_DP", is_DP_i)
449 >       call getElementProperty(atypes, me_j, "is_DP", is_DP_j)
450 >      
451 >       if ( is_DP_i .and. is_DP_j ) then
452 >          
453 >          call do_dipole_pair(i, j, d, r, pot, u_l, f, t, do_pot, do_stress)
454 >          
455 >          if (FF_uses_RF .and. SimUsesRF()) then
456 >            
457 >             call accumulate_rf(i, j, r, u_l)
458 >             call rf_correct_forces(i, j, d, r, u_l, f, do_stress)
459 >            
460 >          endif
461 >          
462 >       endif
463 >    endif
464  
465 <  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
465 >    if (FF_uses_Sticky .and. SimUsesSticky()) then
466  
467 <  real(kind = dp), dimension(3,getNrow(plan_row)) :: ARow = 0.0_dp
468 <  real(kind = dp), dimension(3,getNcol(plan_col)) :: ACol = 0.0_dp
467 >       call getElementProperty(atypes, me_i, "is_Sticky", is_Sticky_i)
468 >       call getElementProperty(atypes, me_j, "is_Sticky", is_Sticky_j)
469 >      
470 >       if ( is_Sticky_i .and. is_Sticky_j ) then
471 >          call do_sticky_pair(i, j, d, r, rijsq, A, pot, f, t, &
472 >               do_pot, do_stress)
473 >       endif
474 >    endif
475 >      
476 >  end subroutine do_pair
477  
308 –  
478  
479 <  real(kind = dp), dimension(3,getNrow(plan_row)) :: fRow = 0.0_dp
480 <  real(kind = dp), dimension(3,getNcol(plan_col)) :: fCol = 0.0_dp
481 <  real(kind = dp), dimension(3,getNlocal()) :: fMPITemp = 0.0_dp
479 >  subroutine get_interatomic_vector(q_i, q_j, d, r_sq)
480 >    
481 >    real (kind = dp), dimension(3) :: q_i
482 >    real (kind = dp), dimension(3) :: q_j
483 >    real ( kind = dp ), intent(out) :: r_sq
484 >    real( kind = dp ) :: d(3)
485  
486 <  real(kind = dp), dimension(3,getNrow(plan_row)) :: tRow = 0.0_dp
487 <  real(kind = dp), dimension(3,getNcol(plan_col)) :: tCol = 0.0_dp
488 <  real(kind = dp), dimension(3,getNlocal()) :: tMPITemp = 0.0_dp
486 >    d(1:3) = q_i(1:3) - q_j(1:3)
487 >    
488 >    ! Wrap back into periodic box if necessary
489 >    if ( SimUsesPBC() ) then
490 >       d(1:3) = d(1:3) - box(1:3) * sign(1.0_dp,box(1:3)) * &
491 >            int(abs(d(1:3)/box(1:3) + 0.5_dp))
492 >    endif
493 >    
494 >    r_sq = dot_product(d,d)
495 >        
496 >  end subroutine get_interatomic_vector
497  
498 +  subroutine check_initialization(error)
499 +    integer, intent(out) :: error
500  
501 <  real(kind = dp), dimension(getNrow(plan_row)) :: eRow = 0.0_dp
502 <  real(kind = dp), dimension(getNcol(plan_col)) :: eCol = 0.0_dp
503 <
504 <  real(kind = dp), dimension(getNlocal()) :: eTemp = 0.0_dp
505 <
506 < #endif
507 <
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.
501 >    error = 0
502 >    ! Make sure we are properly initialized.
503 >    if (.not. do_Forces_initialized) then
504 >       write(default_error,*) "ERROR: do_Forces has not been initialized!"
505 >       error = -1
506 >       return
507 >    endif
508   #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
509      if (.not. isMPISimSet()) then
510 <     write(default_error,*) "ERROR: mpiSimulation has not been properly initialized"
511 <     FFerror = -1
512 <     return
513 <  endif
510 >       write(default_error,*) "ERROR: mpiSimulation has not been initialized!"
511 >       error = -1
512 >       return
513 >    endif
514   #endif
515  
516 < !! initialize local variables  
517 <  natoms = getNlocal()
377 <  call getRcut(rcut,rcut2=rcutsq)
378 <  call getRlist(rlist,rlistsq)
379 < !! Find ensemble
380 <  if (isEnsemble("NPT")) do_stress = .true.
516 >    return
517 >  end subroutine check_initialization
518  
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 –
519    
520 < !! See if we need to update neighbor lists
521 <  call check(q,update_nlist)
522 < !  if (firstTime) then
396 < !     update_nlist = .true.
397 < !     firstTime = .false.
398 < !  endif
520 >  subroutine zero_work_arrays()
521 >    
522 > #ifdef IS_MPI
523  
524 < !--------------WARNING...........................
525 < ! Zero variables, NOTE:::: Forces are zeroed in C
526 < ! Zeroing them here could delete previously computed
527 < ! Forces.
528 < !------------------------------------------------
529 < #ifndef IS_MPI
530 < !  nloops = nloops + 1
531 <  pe = 0.0E0_DP
524 >    q_Row = 0.0_dp
525 >    q_Col = 0.0_dp  
526 >    
527 >    u_l_Row = 0.0_dp
528 >    u_l_Col = 0.0_dp
529 >    
530 >    A_Row = 0.0_dp
531 >    A_Col = 0.0_dp
532 >    
533 >    f_Row = 0.0_dp
534 >    f_Col = 0.0_dp
535 >    f_Temp = 0.0_dp
536 >      
537 >    t_Row = 0.0_dp
538 >    t_Col = 0.0_dp
539 >    t_Temp = 0.0_dp
540  
541 < #else
542 <    fRow = 0.0E0_DP
543 <    fCol = 0.0E0_DP
541 >    pot_Row = 0.0_dp
542 >    pot_Col = 0.0_dp
543 >    pot_Temp = 0.0_dp
544  
413 –    pe_local = 0.0E0_DP
414 –
415 –    eRow = 0.0E0_DP
416 –    eCol = 0.0E0_DP
417 –    eTemp = 0.0E0_DP
545   #endif
546  
547 < ! communicate MPI positions
548 < #ifdef IS_MPI    
549 <    call gather(q,qRow,plan_row3d)
550 <    call gather(q,qCol,plan_col3d)
547 >    tau_Temp = 0.0_dp
548 >    virial_Temp = 0.0_dp
549 >    
550 >  end subroutine zero_work_arrays
551 >  
552  
553 <    call gather(mu,muRow,plan_row3d)
554 <    call gather(mu,muCol,plan_col3d)
553 >  !! Function to properly build neighbor lists in MPI using newtons 3rd law.
554 >  !! We don't want 2 processors doing the same i j pair twice.
555 >  !! Also checks to see if i and j are the same particle.
556  
557 <    call gather(u_l,u_lRow,plan_row3d)
558 <    call gather(u_l,u_lCol,plan_col3d)
559 <
560 <    call gather(A,ARow,plan_row_rotation)
561 <    call gather(A,ACol,plan_col_rotation)
562 <
563 < #endif
564 <
565 <
566 <  if (update_nlist) then
567 <
568 <     ! save current configuration, contruct neighbor list,
569 <     ! and calculate forces
570 <     call save_neighborList(q)
442 <    
443 <     neighborListSize = getNeighborListSize()
444 <     nlist = 0
445 <    
557 >  function checkExcludes(atom1,atom2) result(do_cycle)
558 >    !--------------- Arguments--------------------------
559 >    ! Index i
560 >    integer,intent(in) :: atom1
561 >    ! Index j
562 >    integer,intent(in), optional :: atom2
563 >    ! Result do_cycle
564 >    logical :: do_cycle
565 >    !--------------- Local variables--------------------
566 >    integer :: tag_i
567 >    integer :: tag_j
568 >    integer :: i, j
569 >    !--------------- END DECLARATIONS------------------  
570 >    do_cycle = .false.
571      
447 –
448 –     do i = 1, nrow
449 –        point(i) = nlist + 1
572   #ifdef IS_MPI
573 <        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)
573 >    tag_i = tagRow(atom1)
574   #else
575 <        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)
575 >    tag_i = tag(atom1)
576   #endif
577 +    
578 +    !! Check global excludes first
579 +    if (.not. present(atom2)) then
580 +       do i = 1, nExcludes_global
581 +          if (excludeGlobal(i) == tag_i) then
582 +             do_cycle = .true.
583 +             return
584 +          end if
585 +       end do
586 +       return !! return after checking globals
587 +    end if
588  
589 <        inner: do j = j_start, ncol
590 < #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 <
589 >    !! we return if atom2 not present here.
590 >    tag_j = tagColumn(atom2)
591      
592 <              if (rijsq <  rcutsq) then
593 <                
594 <                 r = dsqrt(rijsq)
595 <      
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)
592 >    if (tag_i == tag_j) then
593 >       do_cycle = .true.
594 >       return
595 >    end if
596      
597 <    do i = 1,nlocal
598 <       t(1:3,i) = t(1:3,i) + tMPITemp(1:3,i)
597 >    if (tag_i < tag_j) then
598 >       if (mod(tag_i + tag_j,2) == 0) do_cycle = .true.
599 >       return
600 >    else                
601 >       if (mod(tag_i + tag_j,2) == 1) do_cycle = .true.
602 >    endif
603 >            
604 >    do i = 1, nExcludes_local
605 >       if ((tag_i == excludesLocal(1,i)) .and. (excludesLocal(2,i) < 0)) then
606 >          do_cycle = .true.
607 >          return
608 >       end if
609      end do
610 +    
611 +    
612 +  end function checkExcludes
613  
614 <
615 <    if (do_pot) then
616 <       ! scatter/gather pot_row into the members of my column
617 <       call scatter(eRow,eTemp,plan_row)
618 <      
619 <       ! scatter/gather pot_local into all other procs
620 <       ! add resultant to get total pot
621 <       do i = 1, nlocal
622 <          pe_local = pe_local + eTemp(i)
623 <       enddo
624 <       if (newtons_thrd) then
625 <          eTemp = 0.0E0_DP
626 <          call scatter(eCol,eTemp,plan_col)
627 <          do i = 1, nlocal
628 <             pe_local = pe_local + eTemp(i)
629 <          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 <
614 >  function FF_UsesDirectionalAtoms() result(doesit)
615 >    logical :: doesit
616 >    doesit = FF_uses_dipoles .or. FF_uses_sticky .or. &
617 >         FF_uses_GB .or. FF_uses_RF
618 >  end function FF_UsesDirectionalAtoms
619 >  
620 >  function FF_RequiresPrepairCalc() result(doesit)
621 >    logical :: doesit
622 >    doesit = FF_uses_EAM
623 >  end function FF_RequiresPrepairCalc
624 >  
625 >  function FF_RequiresPostpairCalc() result(doesit)
626 >    logical :: doesit
627 >    doesit = FF_uses_RF
628 >  end function FF_RequiresPostpairCalc
629 >  
630   end module do_Forces

Diff Legend

– Removed lines
+ Added lines
< Changed lines
> Changed lines