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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 1150 by gezelter, Fri May 7 21:35:05 2004 UTC vs.
Revision 1183 by gezelter, Fri May 21 15:58:48 2004 UTC

# Line 27 | Line 27 | module simulation
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
32 <  integer, allocatable, dimension(:), public :: groupList
33 <  integer, allocatable, dimension(:), public :: groupStart
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
# Line 70 | 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
# Line 78 | Line 80 | contains
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
# Line 172 | Line 175 | contains
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
241         excludesGlobal(i) = CexcludesGlobal(i)
# Line 291 | 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 334 | 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)    

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