ERROR: Incorrect atom format in data file (../atom.cpp:788)

LAMMPS LAMMPS Mailing List Mirror
1

Hello everyone,

I am carrying a simple equilibration of graphene sheet using LAMMPS 28 Jun,14. But it is giving the following error " Incorrect atom format in data file ". The same data file has worked before and that is why I was thinking why it’s not working this time.

Any help on this will be appreciated. Thank you so much.

Regards,
Upamanyu

DATA FILE

LAMMPS data file. CGCMM style. atom_style molecular generated by VMD/TopoTools v

1.2 on Tue Nov 12 20:17:48 -0600 2013

15240 atoms

0 bonds

0 angles

0 dihedrals

0 impropers

1 atom types

0 bond types

0 angle types

0 dihedral types

0 improper types

-2.961804 498.570819 xlo xhi

-1.140002 204.059995 ylo yhi

-50.000000 50.000000 zlo zhi

Pair Coeffs

2

Dear Upamanyu

Actually it work for me. I produce it with either full or molecular atom_style (topo writelammpsdata full) and use it in lammps. It work.

I suggest try mak the data file again.

3

It looks like you edited your graphene.data file by hand after it was
generated. It's just a guess, but I bet that's when the problem was
introduced. Try generating it again from scratch (using vmd+topotools
if those are the tools your familiar with), and try running it again
in LAMMPS.

If that does not help, try making a simpler system. (For example,
create a graphene system with only a couple of atoms.)

I don't know if this helps, but if you are really desperate, you can
edit the LAMMPS code to print out the line where the problem occurs (I
don't know why LAMMPS does not do that.). See this link for
instructions:

http://lammps.sandia.gov/threads/msg40922.html

(Keep in mind, the line numbers in atom.cpp have probably changed
since then.) However in your case, I doubt that editing the LAMMPS
code should is necessary.

Cheers
Andrew

4

It looks like you edited your graphene.data file by hand after it was
generated. It's just a guess, but I bet that's when the problem was
introduced. Try generating it again from scratch (using vmd+topotools
if those are the tools your familiar with),

ugh. ? Upon reading that again, that sounded really weird. Please
excuse that. I use topotools all the time. It should not be causing
the error you are having.