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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 1138 by gezelter, Wed Apr 28 21:39:22 2004 UTC vs.
Revision 1183 by gezelter, Fri May 21 15:58:48 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, save :: thisSim
22  
23    logical, save :: simulation_setup_complete = .false.
24  
25    integer, public, save :: nLocal, nGlobal
26 +  integer, public, save :: nGroup, 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 :: groupList
33 >  integer, allocatable, dimension(:),   public :: groupStart
34 >  integer, allocatable, dimension(:),   public :: nSkipsForAtom
35 >  integer, allocatable, dimension(:,:), public :: skipsForAtom
36 >  real(kind=dp), allocatable, dimension(:), public :: mfact
37  
38    real(kind=dp), public, dimension(3,3), save :: Hmat, HmatInv
39    logical, public, save :: boxIsOrthorhombic
# Line 45 | Line 53 | module simulation
53    public :: SimRequiresPrepairCalc
54    public :: SimRequiresPostpairCalc
55    public :: SimUsesDirectionalAtoms
48 –  public :: SimUsesMolecularCutoffs
56    
57   contains
58    
59    subroutine SimulationSetup(setThisSim, CnGlobal, CnLocal, c_idents, &
60         CnLocalExcludes, CexcludesLocal, CnGlobalExcludes, CexcludesGlobal, &
61 <       CmolMembership, &
61 >       CmolMembership, Cmfact, CnGroup, CgroupList, CgroupStart, &
62         status)    
63  
64      type (simtype) :: setThisSim
# Line 65 | Line 72 | contains
72      integer, dimension(CnGlobal),intent(in) :: CmolMembership
73      !!  Result status, success = 0, status = -1
74      integer, intent(out) :: status
75 <    integer :: i, me, thisStat, alloc_stat, myNode
75 >    integer :: i, j, me, thisStat, alloc_stat, myNode, id1, id2
76 >    integer :: gStart, gEnd, groupSize, biggestGroupSize, ia
77 >
78 >    !! mass factors used for molecular cutoffs
79 >    real ( kind = dp ), dimension(CnLocal) :: Cmfact
80 >    integer, intent(in):: CnGroup
81 >    integer, dimension(CnLocal),intent(in) :: CgroupList
82 >    integer, dimension(CnGroup),intent(in) :: CgroupStart
83 >    integer :: maxSkipsForAtom
84 >
85   #ifdef IS_MPI
86      integer, allocatable, dimension(:) :: c_idents_Row
87      integer, allocatable, dimension(:) :: c_idents_Col
# Line 80 | Line 96 | contains
96  
97      nLocal = CnLocal
98      nGlobal = CnGlobal
99 +    nGroup = CnGroup
100  
101      thisSim = setThisSim
102  
# Line 154 | Line 171 | contains
171    
172      enddo
173  
157 –
158 –
159 –
174      do i = 1, nExcludes_Local
175         excludesLocal(1,i) = CexcludesLocal(1,i)
176         excludesLocal(2,i) = CexcludesLocal(2,i)
177 +    enddo
178 +
179 +    maxSkipsForAtom = 0
180 +    do j = 1, nLocal
181 +       nSkipsForAtom(j) = 0
182 + #ifdef IS_MPI
183 +       id1 = tagRow(j)
184 + #else
185 +       id1 = j
186 + #endif
187 +       do i = 1, nExcludes_Local
188 +          if (excludesLocal(1,i) .eq. id1 ) then
189 +             nSkipsForAtom(j) = nSkipsForAtom(j) + 1
190 +
191 +             if (nSkipsForAtom(j) .gt. maxSkipsForAtom) then
192 +                maxSkipsForAtom = nSkipsForAtom(j)
193 +             endif
194 +          endif
195 +          if (excludesLocal(2,i) .eq. id1 ) then
196 +             nSkipsForAtom(j) = nSkipsForAtom(j) + 1
197 +
198 +             if (nSkipsForAtom(j) .gt. maxSkipsForAtom) then
199 +                maxSkipsForAtom = nSkipsForAtom(j)
200 +             endif
201 +          endif
202 +       end do
203 +    enddo
204 +
205 +    allocate(skipsForAtom(nLocal, maxSkipsForAtom), stat=alloc_stat)
206 +    if (alloc_stat /= 0 ) then
207 +       write(*,*) 'Could not allocate skipsForAtom array'
208 +       return
209 +    endif
210 +
211 +    do j = 1, nLocal
212 +       nSkipsForAtom(j) = 0
213 + #ifdef IS_MPI
214 +       id1 = tagRow(j)
215 + #else
216 +       id1 = j
217 + #endif
218 +       do i = 1, nExcludes_Local
219 +          if (excludesLocal(1,i) .eq. id1 ) then
220 +             nSkipsForAtom(j) = nSkipsForAtom(j) + 1
221 + #ifdef IS_MPI
222 +             id2 = tagColumn(excludesLocal(2,i))
223 + #else
224 +             id2 = excludesLocal(2,i)
225 + #endif
226 +             skipsForAtom(j, nSkipsForAtom(j)) = id2
227 +          endif
228 +          if (excludesLocal(2, i) .eq. id2 ) then
229 +             nSkipsForAtom(j) = nSkipsForAtom(j) + 1
230 + #ifdef IS_MPI
231 +             id2 = tagColumn(excludesLocal(1,i))
232 + #else
233 +             id2 = excludesLocal(1,i)
234 + #endif
235 +             skipsForAtom(j, nSkipsForAtom(j)) = id2
236 +          endif
237 +       end do
238      enddo
239      
240      do i = 1, nExcludes_Global
# Line 168 | Line 243 | contains
243  
244      do i = 1, nGlobal
245         molMemberShipList(i) = CmolMembership(i)
246 <     enddo
246 >    enddo
247 >    
248 >    biggestGroupSize = 0
249 >    do i = 1, nGroup
250 >       groupStart(i) = CgroupStart(i)
251 >       groupSize = 0
252 >       gStart = groupStart(i)      
253 >       if (i .eq. nGroup) then
254 >          gEnd = nLocal
255 >       else
256 >          gEnd = CgroupStart(i+1) - 1
257 >       endif
258 >       do ia = gStart, gEnd
259 >          groupList(ia) = CgroupList(ia)
260 >          groupSize = groupSize + 1
261 >       enddo
262 >       if (groupSize .gt. biggestGroupSize) biggestGroupSize = groupSize      
263 >    enddo
264 >    groupStart(nGroup+1) = nLocal+1
265  
266 +    do i = 1, nLocal
267 +       mfact(i) = Cmfact(i)
268 +    enddo    
269 +    
270      if (status == 0) simulation_setup_complete = .true.
271      
272    end subroutine SimulationSetup
# Line 241 | Line 338 | contains
338           thisSim%SIM_uses_GB .or. thisSim%SIM_uses_RF
339    end function SimUsesDirectionalAtoms
340  
244 –  function SimUsesMolecularCutoffs() result(doesit)
245 –    logical :: doesit
246 –    doesit = thisSim%SIM_uses_molecular_cutoffs
247 –  end function SimUsesMolecularCutoffs
248 –
341    function SimRequiresPrepairCalc() result(doesit)
342      logical :: doesit
343      doesit = thisSim%SIM_uses_EAM
# Line 263 | Line 355 | contains
355      thisStat = 0
356      
357      call FreeSimGlobals()    
358 +
359 +    allocate(nSkipsForAtom(nLocal), stat=alloc_stat)
360 +    if (alloc_stat /= 0 ) then
361 +       thisStat = -1
362 +       return
363 +    endif
364      
365      allocate(excludesLocal(2,nExcludes_Local), stat=alloc_stat)
366      if (alloc_stat /= 0 ) then
# Line 281 | Line 379 | contains
379         thisStat = -1
380         return
381      endif
382 +
383 +    allocate(groupStart(nGroup+1), stat=alloc_stat)
384 +    if (alloc_stat /= 0 ) then
385 +       thisStat = -1
386 +       return
387 +    endif
388 +
389 +    allocate(groupList(nLocal), stat=alloc_stat)
390 +    if (alloc_stat /= 0 ) then
391 +       thisStat = -1
392 +       return
393 +    endif
394 +
395 +    allocate(mfact(nLocal), stat=alloc_stat)
396 +    if (alloc_stat /= 0 ) then
397 +       thisStat = -1
398 +       return
399 +    endif
400      
401    end subroutine InitializeSimGlobals
402    
# Line 288 | Line 404 | contains
404      
405      !We free in the opposite order in which we allocate in.
406  
407 +    if (allocated(skipsForAtom)) deallocate(skipsForAtom)
408 +    if (allocated(mfact)) deallocate(mfact)
409 +    if (allocated(groupList)) deallocate(groupList)    
410 +    if (allocated(groupStart)) deallocate(groupStart)    
411      if (allocated(molMembershipList)) deallocate(molMembershipList)    
412      if (allocated(excludesGlobal)) deallocate(excludesGlobal)
413      if (allocated(excludesLocal)) deallocate(excludesLocal)
414 <
414 >    
415    end subroutine FreeSimGlobals
416 <
416 >  
417    pure function getNlocal() result(n)
418      integer :: n
419      n = nLocal
420    end function getNlocal
301 –
421    
422 +  
423   end module simulation

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