[lammps-users] Unknown Identifier in Data File

LAMMPS LAMMPS Mailing List Mirror
1

I’m trying to run the following input script along with the following data-file, but I get the error

LAMMPS (4 Jul 2010)
Scanning data file …
ERROR on proc 0: Unknown identifier in data file: 1 1 2 -0.830 0.857359 0.100000 0.100000

I’m using the 4Jul10 version of lammps on one processor (Desktop).

Does anyone have an idea?

very respectfully,

-------------------------------------------------------------------------------- Input script -----------------------------------------------------------------------------------------------------------------------------------------

units real
atom_style full
bond_style harmonic
angle_style charmm
pair_style lj/cut/coul/long 8.5
kspace_style pppm 0.0001

read_data data.water_nick
replicate 10 10 10

fix 1 all nvt 298.3 298.3 100.0
fix 2 all shake 0.0001 10 0 b 1 a 1
velocity all create 298.3 87287 dist gaussian
timestep 2.0

neighbor 2.0 bin
neigh_modify delay 2 check yes

thermo_style multi
thermo 10
run 100
---------------------------------------------------------------------------------------------Data-file---------------------------------------------------------------------------------------------------------------------------------------

3 atoms
2 bonds
1 angles

2 atom types
1 bond types
1 angle types

0 3.10736908 xlo xhi
0 3.10736908 ylo yhi
0 3.10736908 zlo zhi

Masses

1 1.008
2 15.9994

Pair Coeffs

1 0.000 0.00000
2 0.102 3.1507

Bond Coeffs

1 450 0.9572

Angle Coeffs

1 55 104.52 0.0 0.0

Atoms

1 1 2 -0.830 0.857359 0.100000 0.100000
2 1 1 0.415 0.100000 0.100000 0.685354
3 1 1 0.415 1.613900 0.100000 0.686411

Bonds

1 1 1 2
2 1 1 3

Angles

1 1 2 1 3

2

I’m trying to run the following input script along with the following data-file, but I get the error

LAMMPS (4 Jul 2010)
Scanning data file …
ERROR on proc 0: Unknown identifier in data file: 1 1 2 -0.830 0.857359 0.100000 0.100000

I’m using the 4Jul10 version of lammps on one processor (Desktop).

Does anyone have an idea?

Daniel:

Your data file is missing an initial header line. As a result, LAMMPS reads “3 atoms” as the header info, and therefore doesn’t know how many atoms there are supposed to be. That’s why it throws up the error message.

Note also that your script will still fail, because the fix nvt command:

fix 1 all nvt 298.3 298.3 100.0

requires a temp before the 298.3’s in the 4Jul10 version of LAMMPS.

–AEI