Invalid header keyword: atom

LAMMPS LAMMPS General Discussion
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1

Hello! I have problems with programs, the same error is issued everywhere.
I do not understand why.
The data file and the program itself are below.
Thanks in advance for your help

Data file:

11 atoms
10 bonds
10 angles

4 atom types
2 bond types
2 angle types

36.840194 64.211560 xlo xhi
41.013691 68.385058 ylo yhi
29.768095 57.139462 zlo zhi

Masses

1 1.0080
2 12.0110
3 32.065
4 196.97

Pair Coeffs

1 0.110000 3.563595 0.110000 3.563595
2 0.080000 3.670503 0.010000 3.385415
3 0.120000 3.029056 0.120000 2.494516
4 0.022000 2.351973 0.022000 2.351973

Bond Coeffs

1 249.999999 1.490000
2 620.000001 1.230000

Angle Coeffs

1 33.000000 109.500000 30.000000 2.163000
2 80.000000 180.000000 0.0000000 0.000000

Atoms

  1      1   4   0.512  45.01993  54.41678  41.57550   0   0   0
  2      1   2  0.270  45.00395  57.23499  42.96693   0   0   0
  3      1   3  0.510  45.21519  55.74928  42.33995   0   0   0
  4      1   1   0.090  43.51714  57.34797  43.43434   0   0   0
  5      1   1   0.090  44.52261  58.4657  43.37007   0   0   0
  6      1   1   0.090  46.16624  57.89539  43.15538   0   0   0
  7      1   3  0.470  44.87193  53.07427  42.31953   0   0   0
  8      1   2   0.070  44.98157  51.63186  42.92418   0   0   0
  9      1   1   0.510  43.72985  51.27789  43.42163   0   0   0
 10      1   1  0.510  44.88641  50.32251  43.30398   0   0   0
 11      1   1  0.180  46.25052  51.25304  43.11811   0   0   0

Bonds

 1   1      1      2
 2   2      1      3
 3   1      1      4
 4   1      4      5
 5   1      5      6
 6   1      6      7
 7   1      7     8
 8   1      8      9
 9   1      8      10
10   1      8     11

Angles

 1   1      2      1      7
 2   1      2      1      3
 3   1      3      1      7
 4   1      4      2      5
 5   1      5      2      6
 6   1      1      2      5
 7   1      1      2      6
 8   1      1      2      4
 9   1      4      2      6
10   1      1      7      8

Program:
units lj
atom_style bond
boundary p p f

lattice fcc 4.079
region box block 0 10 0 10 0 15
create_box 3 box bond/types 1 extra/bond/per/atom 1

region substrate block INF INF INF INF INF 3
create_atoms 1 region substrate

pair_style lj/cut 2.5
pair_coeff * * 1.0 1.0
pair_coeff 1 2 1.0 1.0 5.0
mass * 1.0

bond_style harmonic
bond_coeff 1 5.0 1.0

neigh_modify delay 0

group molecule type 2
region mobile block 0 10 0 10 15 INF
group mobile region mobile

compute add molecule temp
compute_modify add dynamic/dof yes extra/dof 0

fix 1 molecule nve
fix 2 mobile langevin 0.1 0.1 0.1 587283
fix 3 mobile nve

molecule 1 data.ch3sau1
region slab block 0 5 0 5 8 9
fix 8 molecules deposit 100 0 100 12345 region slab
fix 4 molecules wall/reflect zhi EDGE

thermo_style custom step atoms temp epair etotal press
thermo 100
thermo_modify temp add lost/bond ignore lost warn

dump 1 all atom 50 dump.ch3sau2.atom

run 10000

2

Please always report which LAMMPS version you are using and what platform your are running on.

You data file seems to be correctly formatted and readable with:

atom_style full
units_real
pair_style lj/charmm/coul/charmm 12.0 14.0
bond_style harmonic
angle_style charmm

read_data error.data

Your input file (aka “program”) is

  • not using a read_data command
  • has the wrong pair style (lj/cut requires fewer arguments in the PairCoeff statement)
  • has an incompatible atom style (atom style bond does not support angles or charges)

So neither the data file not the input file can produce the error you are reporting and they are not connected in any form.

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