ERROR:Expected integer parameter in input script or data file

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1

HI everybody, I am new to lammps and trying to finish a project with lammps-10May10 version.

The structure file I used was converted from Materials Studio via msi2lmp. I’ve already checked the file content to change Dihedral coef and Improper coef to integer but this error still showed up. Could anyone help me out? I’ve tried an older version of lammps on my laptop but it works just fine with this structure file.

Here are a sample of part of my structure file.

Pair Coeffs

1 0.1479999981 3.6170487995
2 0.0380000011 2.4499714540
3 0.0389999952 3.8754094636
…
Bond Coeffs

1 480.0000 1.3400
2 283.0924 1.5100
3 363.4164 1.0800
…
Angle Coeffs

1 90.0000 120.0000
2 44.2000 120.0000
3 37.0000 120.0000
…

Dihedral Coeffs

1 3 -1 2
2 3 -1 2
3 3 -1 2
4 3 -1 2
5 0 1 2
6 0 1 2
7 0 1 2
8 3 -1 2
9 0.1581 1 3
10 0.1581 1 3
11 0.1581 1 3
…

Improper Coeffs

1 0.3700 -1 2
2 0.3700 -1 2
3 11.6000 -1 2
4 11.6000 -1 2

Thank you all!

2

I think I replied to this earlier. You need to post your entire
data file, so that I can reproduce it. Also the input script
that reads it.

Steve

3

Thank you, Steve. Sorry I did not receive any emails about my post earlier.

May I attach the structure file and script file as attachment? Since the size of the structure file is beyond limit in mail list system which is 200K.

Appreciated!

Best,
Jing

MD_equilibrium.txt (1.47 KB)

ps100pmma50.lammps05 (674 KB)