What does the following error mean?

LAMMPS LAMMPS Beginners
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1

Hello All,

Do you have idea how should I fix this error? I am trying to use DPD-E to simulate heat transfer through a CNT in water. Website does not allow me to upload my input file, but here how I start in my input file:

units lj
atom_style dpd
pair_style dpd/fdt/energy 2.5 34387
#bond_style harmonic
#angle_style harmonic

comm_modify mode single vel yes

boundary p p f # fix the z-direction in order to shear

#read_restart DPD_1a.restart
read_data initial.lammps

THE ERROR: Internal temperature in Atoms section of date file must be > zero (…/atom_vec_dpd.cpp:97)

Thanks a lot

2

There is a typo and it should say “data file”. That message very obviously means that you need to set the dpdTheta value in the data file to a value > 0 for all atoms.

3

MAkes a lot of sense, I did change my data file and introduce initial temperature:

like following:

1 1 300.0 2.62 9.90 7.00 1
2 1 300.0 0.38 9.18 7.00 1
3 1 300.0 0.38 6.82 7.00 1
4 1 300.0 2.62 6.10 7.00 1
5 1 300.0 4.00 8.00 7.00 1
6 1 300.0 1.38 9.90 9.18 1
7 1 300.0 0.00 8.00 9.18 1
8 1 300.0 1.38 6.10 9.18 1
9 1 300.0 3.62 6.82 9.18 1
10 1 300.0 3.62 9.18 9.18 1
11 1 300.0 2.62 9.90 11.35 1
12 1 300.0 0.38 9.18 11.35 1
13 1 300.0 0.38 6.82 11.35 1
14 1 300.0 2.62 6.10 11.35 1
15 1 300.0 4.00 8.00 11.35 1
16 1 300.0 1.38 9.90 13.53 1
17 1 300.0 0.00 8.00 13.53 1
18 1 300.0 1.38 6.10 13.53 1
19 1 300.0 3.62 6.82 13.53 1
20 1 300.0 3.62 9.18 13.53 1
21 1 300.0 2.62 9.90 15.71 1
22 1 300.0 0.38 9.18 15.71 1
23 1 300.0 0.38 6.82 15.71 1
24 1 300.0 2.62 6.10 15.71 1
25 1 300.0 4.00 8.00 15.71 1
now I am getting “incorrect atom format in data file”, Do you have an eample of input file for DPD-e so I can undertand what is wrong with my file. Or can you tell just by looking at it. Is it possible that it may occur because of box definition in the input file?

Thank you so much for helping me out.

4

The details of the data file format are in the documentation page for the read_data command — LAMMPS documentation

1 Like
5

I found it, I was following what they recommended, just had an extra column in the end which I was trying to define the atom group.