Unverified Commit 828ce84d authored by Axel Kohlmeyer's avatar Axel Kohlmeyer
Browse files

add check for number of local atom indices overflowing neighbor lists for molecular systems

parent 47b3039b

src/comm_brick.cpp

+8 −0
Original line number Diff line number Diff line
@@ -855,6 +855,14 @@ void CommBrick::borders() 
    }

  }



  // For molecular systems we lose some bits for local atom indices due

  // to encoding of special pairs in neighbor lists. Check for overflows.



  if ((atom->molecular != Atom::ATOMIC)

      && ((atom->nlocal + atom->nghost) > NEIGHMASK))

    error->one(FLERR,"Per-processor number of atoms is too large for "

               "molecular neighbor lists");



  // insure send/recv buffers are long enough for all forward & reverse comm



  int max = MAX(maxforward*smax,maxreverse*rmax);

src/comm_tiled.cpp

+8 −0
Original line number Diff line number Diff line
@@ -1152,6 +1152,14 @@ void CommTiled::borders() 
      atom->nghost += forward_recv_offset[iswap][n-1] + recvnum[iswap][n-1];

  }



  // For molecular systems we lose some bits for local atom indices due

  // to encoding of special pairs in neighbor lists. Check for overflows.



  if ((atom->molecular != Atom::ATOMIC)

      && ((atom->nlocal + atom->nghost) > NEIGHMASK))

    error->one(FLERR,"Per-processor number of atoms is too large for "

               "molecular neighbor lists");



  // insure send/recv buffers are long enough for all forward & reverse comm

  // send buf is for one forward or reverse sends to one proc

  // recv buf is for all forward or reverse recvs in one swap

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