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root/group/trunk/OOPSE/libmdtools/simulation_module.F90
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Comparing trunk/OOPSE/libmdtools/simulation_module.F90 (file contents):
Revision 648 by chuckv, Wed Jul 23 22:13:59 2003 UTC vs.
Revision 1217 by gezelter, Tue Jun 1 21:45:22 2004 UTC

# Line 6 | Line 6 | module simulation
6    use force_globals
7    use vector_class
8    use atype_module
9 +  use switcheroo
10   #ifdef IS_MPI
11    use mpiSimulation
12   #endif
# Line 15 | Line 16 | module simulation
16  
17   #define __FORTRAN90
18   #include "fSimulation.h"
19 + #include "fSwitchingFunction.h"
20  
21 <  type (simtype), public :: thisSim
21 >  type (simtype), public, save :: thisSim
22  
23    logical, save :: simulation_setup_complete = .false.
24  
25    integer, public, save :: nLocal, nGlobal
26 +  integer, public, save :: nGroups, nGroupGlobal
27    integer, public, save :: nExcludes_Global = 0
28    integer, public, save :: nExcludes_Local = 0
29    integer, allocatable, dimension(:,:), public :: excludesLocal
30 <  integer, allocatable, dimension(:), public :: excludesGlobal
31 <  integer, allocatable, dimension(:), public :: molMembershipList
30 >  integer, allocatable, dimension(:),   public :: excludesGlobal
31 >  integer, allocatable, dimension(:),   public :: molMembershipList
32 >  integer, allocatable, dimension(:),   public :: groupListRow
33 >  integer, allocatable, dimension(:),   public :: groupStartRow
34 >  integer, allocatable, dimension(:),   public :: groupListCol
35 >  integer, allocatable, dimension(:),   public :: groupStartCol
36 >  integer, allocatable, dimension(:),   public :: groupListLocal
37 >  integer, allocatable, dimension(:),   public :: groupStartLocal
38 >  integer, allocatable, dimension(:),   public :: nSkipsForAtom
39 >  integer, allocatable, dimension(:,:), public :: skipsForAtom
40 >  real(kind=dp), allocatable, dimension(:), public :: mfactRow
41 >  real(kind=dp), allocatable, dimension(:), public :: mfactCol
42 >  real(kind=dp), allocatable, dimension(:), public :: mfactLocal
43  
44    real(kind=dp), public, dimension(3,3), save :: Hmat, HmatInv
45    logical, public, save :: boxIsOrthorhombic
# Line 36 | Line 50 | module simulation
50    public :: getDielect
51    public :: SimUsesPBC
52    public :: SimUsesLJ
53 +  public :: SimUsesCharges
54    public :: SimUsesDipoles
55    public :: SimUsesSticky
56    public :: SimUsesRF
# Line 49 | Line 64 | contains
64    
65    subroutine SimulationSetup(setThisSim, CnGlobal, CnLocal, c_idents, &
66         CnLocalExcludes, CexcludesLocal, CnGlobalExcludes, CexcludesGlobal, &
67 <       CmolMembership, &
67 >       CmolMembership, Cmfact, CnGroups, CglobalGroupMembership, &
68         status)    
69  
70      type (simtype) :: setThisSim
# Line 63 | Line 78 | contains
78      integer, dimension(CnGlobal),intent(in) :: CmolMembership
79      !!  Result status, success = 0, status = -1
80      integer, intent(out) :: status
81 <    integer :: i, me, thisStat, alloc_stat, myNode
81 >    integer :: i, j, me, thisStat, alloc_stat, myNode, id1, id2
82 >    integer :: ia
83 >
84 >    !! mass factors used for molecular cutoffs
85 >    real ( kind = dp ), dimension(CnLocal) :: Cmfact
86 >    integer, intent(in):: CnGroups
87 >    integer, dimension(CnGlobal), intent(in):: CglobalGroupMembership
88 >    integer :: maxSkipsForAtom, glPointer
89 >
90   #ifdef IS_MPI
91      integer, allocatable, dimension(:) :: c_idents_Row
92      integer, allocatable, dimension(:) :: c_idents_Col
93 <    integer :: nrow
94 <    integer :: ncol
93 >    integer :: nAtomsInRow, nGroupsInRow, aid
94 >    integer :: nAtomsInCol, nGroupsInCol, gid
95   #endif  
96  
97      simulation_setup_complete = .false.
# Line 78 | Line 101 | contains
101  
102      nLocal = CnLocal
103      nGlobal = CnGlobal
104 +    nGroups = CnGroups
105  
106      thisSim = setThisSim
107  
# Line 105 | Line 129 | contains
129         status = -1
130         return
131      endif
132 <    nrow = getNrow(plan_row)
133 <    ncol = getNcol(plan_col)
132 >    nAtomsInRow = getNatomsInRow(plan_atom_row)
133 >    nAtomsInCol = getNatomsInCol(plan_atom_col)
134 >    nGroupsInRow = getNgroupsInRow(plan_group_row)
135 >    nGroupsInCol = getNgroupsInCol(plan_group_col)
136      mynode = getMyNode()
137      
138 <    allocate(c_idents_Row(nrow),stat=alloc_stat)
138 >    allocate(c_idents_Row(nAtomsInRow),stat=alloc_stat)
139      if (alloc_stat /= 0 ) then
140         status = -1
141         return
142      endif
143  
144 <    allocate(c_idents_Col(ncol),stat=alloc_stat)
144 >    allocate(c_idents_Col(nAtomsInCol),stat=alloc_stat)
145      if (alloc_stat /= 0 ) then
146         status = -1
147         return
148      endif
149  
150 <    call gather(c_idents, c_idents_Row, plan_row)
151 <    call gather(c_idents, c_idents_Col, plan_col)
150 >    call gather(c_idents, c_idents_Row, plan_atom_row)
151 >    call gather(c_idents, c_idents_Col, plan_atom_col)
152  
153 <    do i = 1, nrow
153 >    do i = 1, nAtomsInRow
154         me = getFirstMatchingElement(atypes, "c_ident", c_idents_Row(i))
155         atid_Row(i) = me
156      enddo
157  
158 <    do i = 1, ncol
158 >    do i = 1, nAtomsInCol
159         me = getFirstMatchingElement(atypes, "c_ident", c_idents_Col(i))
160         atid_Col(i) = me
161      enddo
# Line 140 | Line 166 | contains
166      end if
167      if (allocated(c_idents_Row)) then
168         deallocate(c_idents_Row)
169 +    endif
170 +  
171 + #endif
172 +
173 + #ifdef IS_MPI
174 +    allocate(groupStartRow(nGroupsInRow+1),stat=alloc_stat)
175 +    if (alloc_stat /= 0 ) then
176 +       status = -1
177 +       return
178 +    endif
179 +    allocate(groupStartCol(nGroupsInCol+1),stat=alloc_stat)
180 +    if (alloc_stat /= 0 ) then
181 +       status = -1
182 +       return
183 +    endif
184 +    allocate(groupListRow(nAtomsInRow),stat=alloc_stat)
185 +    if (alloc_stat /= 0 ) then
186 +       status = -1
187 +       return
188 +    endif
189 +    allocate(groupListCol(nAtomsInCol),stat=alloc_stat)
190 +    if (alloc_stat /= 0 ) then
191 +       status = -1
192 +       return
193 +    endif
194 +    allocate(mfactRow(nAtomsInRow),stat=alloc_stat)
195 +    if (alloc_stat /= 0 ) then
196 +       status = -1
197 +       return
198 +    endif
199 +    allocate(mfactCol(nAtomsInCol),stat=alloc_stat)
200 +    if (alloc_stat /= 0 ) then
201 +       status = -1
202 +       return
203 +    endif
204 +    allocate(mfactLocal(nLocal),stat=alloc_stat)
205 +    if (alloc_stat /= 0 ) then
206 +       status = -1
207 +       return
208 +    endif
209 +    
210 +    glPointer = 1
211 +
212 +    do i = 1, nGroupsInRow
213 +
214 +       gid = GroupRowToGlobal(i)
215 +       groupStartRow(i) = glPointer      
216 +
217 +       do j = 1, nAtomsInRow
218 +          aid = AtomRowToGlobal(j)
219 +          if (CglobalGroupMembership(aid) .eq. gid) then
220 +             groupListRow(glPointer) = j
221 +             glPointer = glPointer + 1
222 +          endif
223 +       enddo
224 +    enddo
225 +    groupStartRow(nGroupsInRow+1) = nAtomsInRow + 1
226 +
227 +    glPointer = 1
228 +
229 +    do i = 1, nGroupsInCol
230 +
231 +       gid = GroupColToGlobal(i)
232 +       groupStartCol(i) = glPointer      
233 +
234 +       do j = 1, nAtomsInCol
235 +          aid = AtomColToGlobal(j)
236 +          if (CglobalGroupMembership(aid) .eq. gid) then
237 +             groupListCol(glPointer) = j
238 +             glPointer = glPointer + 1
239 +          endif
240 +       enddo
241 +    enddo
242 +    groupStartCol(nGroupsInCol+1) = nAtomsInCol + 1
243 +
244 +    mfactLocal = Cmfact        
245 +
246 +    call gather(mfactLocal,      mfactRow,      plan_atom_row)
247 +    call gather(mfactLocal,      mfactCol,      plan_atom_col)
248 +    
249 +    if (allocated(mfactLocal)) then
250 +       deallocate(mfactLocal)
251 +    end if
252 + #else
253 +    allocate(groupStartRow(nGroups+1),stat=alloc_stat)
254 +    if (alloc_stat /= 0 ) then
255 +       status = -1
256 +       return
257 +    endif
258 +    allocate(groupStartCol(nGroups+1),stat=alloc_stat)
259 +    if (alloc_stat /= 0 ) then
260 +       status = -1
261 +       return
262 +    endif
263 +    allocate(groupListRow(nLocal),stat=alloc_stat)
264 +    if (alloc_stat /= 0 ) then
265 +       status = -1
266 +       return
267      endif
268 +    allocate(groupListCol(nLocal),stat=alloc_stat)
269 +    if (alloc_stat /= 0 ) then
270 +       status = -1
271 +       return
272 +    endif
273 +    allocate(mfactRow(nLocal),stat=alloc_stat)
274 +    if (alloc_stat /= 0 ) then
275 +       status = -1
276 +       return
277 +    endif
278 +    allocate(mfactCol(nLocal),stat=alloc_stat)
279 +    if (alloc_stat /= 0 ) then
280 +       status = -1
281 +       return
282 +    endif
283 +    allocate(mfactLocal(nLocal),stat=alloc_stat)
284 +    if (alloc_stat /= 0 ) then
285 +       status = -1
286 +       return
287 +    endif
288 +
289 +    glPointer = 1
290 +    do i = 1, nGroups
291 +       groupStartRow(i) = glPointer      
292 +       groupStartCol(i) = glPointer
293 +       do j = 1, nLocal
294 +          if (CglobalGroupMembership(j) .eq. i) then
295 +             groupListRow(glPointer) = j
296 +             groupListCol(glPointer) = j
297 +             glPointer = glPointer + 1
298 +          endif
299 +       enddo
300 +    enddo
301 +    groupStartRow(nGroups+1) = nLocal + 1
302 +    groupStartCol(nGroups+1) = nLocal + 1
303 +
304 +    do i = 1, nLocal
305 +       mfactRow(i) = Cmfact(i)
306 +       mfactCol(i) = Cmfact(i)
307 +    end do
308      
309   #endif
310  
311 +
312   ! We build the local atid's for both mpi and nonmpi
313      do i = 1, nLocal
314        
# Line 152 | Line 317 | contains
317    
318      enddo
319  
155 –
156 –
157 –
320      do i = 1, nExcludes_Local
321         excludesLocal(1,i) = CexcludesLocal(1,i)
322         excludesLocal(2,i) = CexcludesLocal(2,i)
323      enddo
324 +
325 + #ifdef IS_MPI
326 +    allocate(nSkipsForAtom(nAtomsInRow), stat=alloc_stat)
327 + #else
328 +    allocate(nSkipsForAtom(nLocal), stat=alloc_stat)
329 + #endif
330 +    if (alloc_stat /= 0 ) then
331 +       thisStat = -1
332 +       write(*,*) 'Could not allocate nSkipsForAtom array'
333 +       return
334 +    endif
335 +
336 +    maxSkipsForAtom = 0
337 + #ifdef IS_MPI
338 +    do j = 1, nAtomsInRow
339 + #else
340 +    do j = 1, nLocal
341 + #endif
342 +       nSkipsForAtom(j) = 0
343 + #ifdef IS_MPI
344 +       id1 = AtomRowToGlobal(j)
345 + #else
346 +       id1 = j
347 + #endif
348 +       do i = 1, nExcludes_Local
349 +          if (excludesLocal(1,i) .eq. id1 ) then
350 +             nSkipsForAtom(j) = nSkipsForAtom(j) + 1
351 +
352 +             if (nSkipsForAtom(j) .gt. maxSkipsForAtom) then
353 +                maxSkipsForAtom = nSkipsForAtom(j)
354 +             endif
355 +          endif
356 +          if (excludesLocal(2,i) .eq. id1 ) then
357 +             nSkipsForAtom(j) = nSkipsForAtom(j) + 1
358 +
359 +             if (nSkipsForAtom(j) .gt. maxSkipsForAtom) then
360 +                maxSkipsForAtom = nSkipsForAtom(j)
361 +             endif
362 +          endif
363 +       end do
364 +    enddo
365 +
366 + #ifdef IS_MPI
367 +    allocate(skipsForAtom(nAtomsInRow, maxSkipsForAtom), stat=alloc_stat)
368 + #else
369 +    allocate(skipsForAtom(nLocal, maxSkipsForAtom), stat=alloc_stat)
370 + #endif
371 +    if (alloc_stat /= 0 ) then
372 +       write(*,*) 'Could not allocate skipsForAtom array'
373 +       return
374 +    endif
375 +
376 + #ifdef IS_MPI
377 +    do j = 1, nAtomsInRow
378 + #else
379 +    do j = 1, nLocal
380 + #endif
381 +       nSkipsForAtom(j) = 0
382 + #ifdef IS_MPI
383 +       id1 = AtomRowToGlobal(j)
384 + #else
385 +       id1 = j
386 + #endif
387 +       do i = 1, nExcludes_Local
388 +          if (excludesLocal(1,i) .eq. id1 ) then
389 +             nSkipsForAtom(j) = nSkipsForAtom(j) + 1
390 +             ! exclude lists have global ID's so this line is
391 +             ! the same in MPI and non-MPI
392 +             id2 = excludesLocal(2,i)
393 +             skipsForAtom(j, nSkipsForAtom(j)) = id2
394 +          endif
395 +          if (excludesLocal(2, i) .eq. id1 ) then
396 +             nSkipsForAtom(j) = nSkipsForAtom(j) + 1
397 +             ! exclude lists have global ID's so this line is
398 +             ! the same in MPI and non-MPI
399 +             id2 = excludesLocal(1,i)
400 +             skipsForAtom(j, nSkipsForAtom(j)) = id2
401 +          endif
402 +       end do
403 +    enddo
404      
405      do i = 1, nExcludes_Global
406         excludesGlobal(i) = CexcludesGlobal(i)
# Line 166 | Line 408 | contains
408  
409      do i = 1, nGlobal
410         molMemberShipList(i) = CmolMembership(i)
411 <     enddo
412 <
411 >    enddo
412 >    
413      if (status == 0) simulation_setup_complete = .true.
414      
415    end subroutine SimulationSetup
# Line 208 | Line 450 | contains
450      doesit = thisSim%SIM_uses_sticky
451    end function SimUsesSticky
452  
453 +  function SimUsesCharges() result(doesit)
454 +    logical :: doesit
455 +    doesit = thisSim%SIM_uses_charges
456 +  end function SimUsesCharges
457 +
458    function SimUsesDipoles() result(doesit)
459      logical :: doesit
460      doesit = thisSim%SIM_uses_dipoles
# Line 276 | Line 523 | contains
523      
524      !We free in the opposite order in which we allocate in.
525  
526 +    if (allocated(skipsForAtom)) deallocate(skipsForAtom)
527 +    if (allocated(nSkipsForAtom)) deallocate(nSkipsForAtom)
528 +    if (allocated(mfactLocal)) deallocate(mfactLocal)
529 +    if (allocated(mfactCol)) deallocate(mfactCol)
530 +    if (allocated(mfactRow)) deallocate(mfactRow)
531 +    if (allocated(groupListCol)) deallocate(groupListCol)    
532 +    if (allocated(groupListRow)) deallocate(groupListRow)    
533 +    if (allocated(groupStartCol)) deallocate(groupStartCol)
534 +    if (allocated(groupStartRow)) deallocate(groupStartRow)    
535      if (allocated(molMembershipList)) deallocate(molMembershipList)    
536      if (allocated(excludesGlobal)) deallocate(excludesGlobal)
537      if (allocated(excludesLocal)) deallocate(excludesLocal)
538 <
538 >    
539    end subroutine FreeSimGlobals
540 <
540 >  
541    pure function getNlocal() result(n)
542      integer :: n
543      n = nLocal
544    end function getNlocal
289 –
545    
546 +  
547   end module simulation

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