[lammps-users] Lammps Segmentation Fault

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1

Hi all,

Am a newbie to LAMMPS. Have been able to successfully compile LAMMPS on a Xeon Fedora 10, 32 bit, icc compiled serial binary, and after a few hiccups ironed out kinks in my input files. However I get a Segmentation Fault error on running :

ERROR:

LAMMPS (9 Jan 2009)
Scanning data file …
Reading data file …
orthogonal box = (-0.382 -0.382 -0.383) to (9.698 9.698 9.968)
1 by 1 by 1 processor grid
6804 atoms
Finding 1-2 1-3 1-4 neighbors …
0 = max # of 1-2 neighbors
0 = max # of 1-3 neighbors
0 = max # of 1-4 neighbors
1 = max # of special neighbors
Ewald initialization …
G vector = 0.427791
vectors: actual 1d max = 297 5 665
Setting up run …
Segmentation fault

my input and data files are attached.

Thanks in advance.

Ritwik

in.tio2 (566 Bytes)

data.tio2 (422 KB)

2

If you add this line it will run,
albeit very slowly.

neigh_modify page 2000000 one 40000

The code is crashing b/c you have an incredibly high number
of neighbors per atom (2000 is the default setting), and
you are overflowing array bounds before LAMMPS checks them.

These lines in your data file

6804 atoms
    -0.382 9.698 xlo xhi
    -0.382 9.698 ylo yhi
    -0.383 9.968 zlo zhi

indicate you have 7 atoms per cubic Angstrom. With a 10
Angs cutoff that is a lot of neighbors per atom. Almost certainly
an unphysical model.

Steve