Invalid Shake Flags section in molecule file

LAMMPS
1

Dear lammps users

I prepared a molecule file of TIP3P water model with shake information which is used by molecule command. However, I got error saying “Invalid Shake Flags section in molecule file”. I read the manual, but I did not find the mistake in my molecule file below. Could anyone point out the mistake?
Thank you

Water molecule. TIP3P geometry

header section:

3 atoms
2 bonds
1 angles

body section:

Coords

1 0.00000 -0.06556 0.00000
2 0.75695 0.52032 0.00000
3 -0.75695 0.52032 0.00000

Types

1 1 # O
2 2 # H
3 2 # H

Charges

1 -0.834
2 0.417
3 0.417

Bonds

1 1 1 2
2 1 1 3

Angles

1 1 2 1 3

Shake Flags
1 1
2 1
3 1

Shake Atoms
1 1 2 3
2 1 2 3
3 1 2 3

Shake Bond Types
1 1 1 1
2 1 1 1
3 1 1 1

2

Could it be you are missing the empty line after the section header?

3

It works after I added blank line after section header. Thank you.

4

One more question. I made this shake info according to the manual, I think it is correct in terms of the information about the shake, but I am not too sure. It is would be appricaited if you could have a look to see if there are any mistakes.

5

This forum is not an input file verification service. If you want to make certain it works as it should, make some test calculations and reproduce published results.

You just copied the file from the TIP4P howto in the manual, right? Don’t you trust your own eyes?