| 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 |
| 392 |
|
id2 = excludesLocal(2,i) |
| 393 |
|
skipsForAtom(j, nSkipsForAtom(j)) = id2 |
| 394 |
|
endif |
| 395 |
< |
if (excludesLocal(2, i) .eq. id2 ) then |
| 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 |
| 498 |
|
thisStat = 0 |
| 499 |
|
|
| 500 |
|
call FreeSimGlobals() |
| 490 |
– |
|
| 491 |
– |
allocate(nSkipsForAtom(nLocal), stat=alloc_stat) |
| 492 |
– |
if (alloc_stat /= 0 ) then |
| 493 |
– |
thisStat = -1 |
| 494 |
– |
return |
| 495 |
– |
endif |
| 501 |
|
|
| 502 |
|
allocate(excludesLocal(2,nExcludes_Local), stat=alloc_stat) |
| 503 |
|
if (alloc_stat /= 0 ) then |
| 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) |
