data

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1

Dear LAMMPS users,
Hello.
I have tried to run the simulation with TIP4P/2005 water model.
I can not find the mistakes in data. and in. file that results in TIP4P hydrogen is missing.
(Please find the attached files).

Thanks very much.

Best regards,
Jianshu Gao

data.1 (698 KB)

in.h2o3000 (3.66 KB)

2

Dear LAMMPS users,
Hello.
I have tried to run the simulation with TIP4P/2005 water model.
I can not find the mistakes in data. and in. file that results in TIP4P
hydrogen is missing.

​the mistake in the data file is very obvious. please note, that there are
additional restrictions for data files when using TIP4P styles:

For each TIP4P water molecule in your system, the atom IDs for the O and 2
H atoms must be consecutive, with the O atom first. This is to enable
LAMMPS to “find” the 2 H atoms associated with each O atom. For example, if
the atom ID of an O atom in a TIP4P water molecule is 500, then its 2 H
atoms must have IDs 501 and 502.

​you data file seems to have and H O H sequence instead of the require O H
H sequence and thus your forces for the M point are extremely wrong, which
is causing the errors.

axel.

3

Dear,

Thanks for your kind help in lammps.

The data. file has been changed and it can be run normally, which really confuses me several days.

Thanks again.

Best regard,

Jianshu Gao