Problem in simulating BNNT

LAMMPS LAMMPS Mailing List Mirror
1

Hello lammps users,

I am simulating BNNT. I generated a lammps input file for building BNNT using VMD. but when I run input script stops at read data command without giving any error. I have attached data.bn file. Plz check and guide me why it is stopping at this step without error.

The following is the structure of input scrip

units metal
boundary p p f
atom_style atomic
dimension 3
newton on

read_data data.bn.

data.bn.txt (198 KB)

2

Hello lammps users,

I am simulating BNNT. I generated a lammps input file for building BNNT
using VMD. but when I run input script stops at read data command without
giving any error. I have attached data.bn file. Plz check and guide me
why it is stopping at this step without error.

​what do you mean with "there is no error"? i get this:

​[email protected]... Downloads]$ ~/compile/lammps-icms/src/lmp_serial -in in.bnnt
LAMMPS (24 Oct 2015-ICMS)
Reading data file ...
ERROR: No bonds allowed with this atom style (../read_data.cpp:972)

​axel.​

3

Thank you axel for quick response. But indeed I am getting no error. LAMMPS just stops there with no error in logfile.

4

I changed the style to bond. still no error with stop at read_data command

5

Thank you axel for quick response. But indeed I am getting no error.
LAMMPS just stops there with no error in logfile.

​that doesn't make your input more correct. the error message i quote is
pointing out very clearly what is wrong. MD is always GI-GO (= garbage in,
garbage out). if you feed it bad data, you cannot expect bad behavior.

it also hints that you are not using the latest version of LAMMPS and that
you are violating several of the "10 commandments" for posting to the
LAMMPS users mailing list.
http://lammps.sandia.gov/guidelines.html

​axel.​

6

I changed the style to bond. still no error with stop at read_data command

​have you output the data file in "bond" style?​
have you updated to the latest version of LAMMPS?

please take advantage of *all* the massive compute power that you have
sitting in that organ between your ears.

axel.

7

ok thank you Axel.

8

please also note that what kind of topology information and atom style you use is usually determined by the force field and/or potential style. the data file you posted was apparently created for use with the CHARMM force field, IIRC.

axel.

9

ok. I need this file for tersoff potential field.

10

ok. I need this file for tersoff potential field.

​then you didn't create a correct data file in the first place. topologies
for manybody potentials *must* not have any explicit
bond/angle/dihedral/improper data included, as they are implicitly computed
by the pair style in LAMMPS.​ GI-GO!

axel.

11

ok thank you. I will remove them.

12

thank Axel. Now I removed extra things but it still not giving any error. just stop at read_data command. I am attaching my input script, logfile and data file here please suggest.

data.bn.txt (24.1 KB)

in.bn.text (3.25 KB)

log.lammps (515 Bytes)