Error about force field

LAMMPS LAMMPS General Discussion
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1

Hi,

I am working on the Si-Li system but I am getting an error which is saying ERROR: Inconsistent force field file (src/USER-REAXC/reaxc_ffield.cpp:338)

My input script is-
units real
boundary f p p
atom_style charge

read_data data.Si_1A

pair_style reax/c NULL
pair_coeff * * ffield_LiSi Si Li

group g_Si type 1
group g_Li type 2

dump mydump all cfg 1 relax_*.cfg mass type xs ys zs id

minimize 1e-8 1e-9 1000 1000

And the data file -

LAMMPS readable file
50 atoms
2 atom types
0 12.46873 xlo xhi
0 10.93746 ylo yhi
0 10.93746 zlo zhi
Masses
1 28.08
2 6.941
Atoms
1 1 0.00000000 3.36717244 4.10156250 1.36718750
2 1 0.00000000 1.99997948 0.00000000 2.73437500
3 1 0.00000000 3.36717244 1.36718750 4.10156250
4 1 0.00000000 1.99997948 2.73437500 0.00000000
5 1 0.00000000 6.10155835 4.10156250 4.10156250
6 1 0.00000000 4.73436539 0.00000000 0.00000000
7 1 0.00000000 6.10155835 1.36718750 1.36718750
8 1 0.00000000 4.73436539 2.73437500 2.73437500
9 1 0.00000000 3.36717244 9.57031250 1.36718750
10 1 0.00000000 1.99997948 5.46875000 2.73437500
11 1 0.00000000 3.36717244 6.83593750 4.10156250
12 1 0.00000000 1.99997948 8.20312500 0.00000000
13 1 0.00000000 6.10155835 9.57031250 4.10156250
14 1 0.00000000 4.73436539 5.46875000 0.00000000
15 1 0.00000000 6.10155835 6.83593750 1.36718750
16 1 0.00000000 4.73436539 8.20312500 2.73437500
17 1 0.00000000 3.36717244 4.10156250 6.83593750
18 1 0.00000000 1.99997948 0.00000000 8.20312500
19 1 0.00000000 3.36717244 1.36718750 9.57031250
20 1 0.00000000 1.99997948 2.73437500 5.46875000
21 1 0.00000000 6.10155835 4.10156250 9.57031250
22 1 0.00000000 4.73436539 0.00000000 5.46875000
23 1 0.00000000 6.10155835 1.36718750 6.83593750
24 1 0.00000000 4.73436539 2.73437500 8.20312500
25 1 0.00000000 3.36717244 9.57031250 6.83593750
26 1 0.00000000 1.99997948 5.46875000 8.20312500
27 1 0.00000000 3.36717244 6.83593750 9.57031250
28 1 0.00000000 1.99997948 8.20312500 5.46875000
29 1 0.00000000 6.10155835 9.57031250 9.57031250
30 1 0.00000000 4.73436539 5.46875000 5.46875000
31 1 0.00000000 6.10155835 6.83593750 6.83593750
32 1 0.00000000 4.73436539 8.20312500 8.20312500
33 2 0.00000000 10.46872052 0.00000000 0.00000000
34 2 0.00000000 8.75527177 1.71346875 1.71346875
35 2 0.00000000 10.46872052 0.00000000 3.42682813
36 2 0.00000000 8.75527177 1.71346875 5.14029688
37 2 0.00000000 10.46872052 0.00000000 6.85376563
38 2 0.00000000 8.75527177 1.71346875 8.56712500
39 2 0.00000000 10.46872052 3.42682813 0.00000000
40 2 0.00000000 8.75527177 5.14029688 1.71346875
41 2 0.00000000 10.46872052 3.42682813 3.42682813
42 2 0.00000000 8.75527177 5.14029688 5.14029688
43 2 0.00000000 10.46872052 3.42682813 6.85376563
44 2 0.00000000 8.75527177 5.14029688 8.56712500
45 2 0.00000000 10.46872052 6.85376563 0.00000000
46 2 0.00000000 8.75527177 8.56712500 1.71346875
47 2 0.00000000 10.46872052 6.85376563 3.42682813
48 2 0.00000000 8.75527177 8.56712500 5.14029688
49 2 0.00000000 10.46872052 6.85376563 6.85376563
50 2 0.00000000 8.75527177 8.56712500 8.56712500

The potential file is collected from-

Ostadhossein, A., Cubuk, E.D., Tritsaris, G.A., Kaxiras, E., Zhang, S. and van Duin, A.C.T. (2015) On the Lithium intercalation in Silicon Nanowires, Reactive Molecular Dynamics Simulation using ReaxFF Force Field. Phys. Chem. Chem. Phys. 17, 3832-3840.

Please help to sort out the issue.

Sincerely,
Joy Datta

2

You seem to be using an old version of LAMMPS. Please upgrade to the latest version for better diagnostics. How did you create the force field file? Download or retype or cut-n-paste from a publication?

3

Hi,

I have collected the downloaded version by emailing author. I am using LAMMPS 64-bit 23Jun2022 which I am assuming most updated one.

Please give me suggestion to solve the issue.

Thanks,
Joy Datta

4

You should ask the author for help and whether this force field file was tested with LAMMPS.
You you may need extra settings with the pair style command or the force field may use features not yet available in LAMMPS but only in the van duin group in-house MD code or its commercial version.

5

Thanks for your suggestion. I appreciate that