About ERROR: Pair dipole/cut requires atom attributes q, mu, torque (pair_dipole_cut.cpp:357)

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1

hi,
I’m trying to use pair_style dipole/cut in my simulations. Lmp returns “ERROR: Pair dipole/cut requires atom attributes q, mu, torque (pair_dipole_cut.cpp:357)”. In the data files the atom attributes q,mu have been given,but I can’t find where the torque shoud be given.

How to fix this error?

Thank you.

Cun

2

hi,
I'm trying to use pair_style dipole/cut in my simulations. Lmp returns
"ERROR: Pair dipole/cut requires atom attributes q, mu, torque
(pair_dipole_cut.cpp:357)". In the data files the atom attributes q,mu have
been given,but I can't find where the torque shoud be given.

How to fix this error?

the error message does not result from the data file, but
indicates that you didn't choose the required atom style dipole.

axel.

3

hi Axel,
I have chosen atom style dipole, and write the Atoms section with these keywords “atom-ID atom-type q x y z mux muy muz”, as “read_data” manual page said.

So my question is: atom attributes q,mu have been given in the data file, but where torque should be given?

Here is my test script as following:

==== input script
units metal
dimension 3
atom_style dipole
boundary s s s
neighbor 2.0 bin
neigh_modify every 1 one 5000

read_data datafile

set group all charge 0.0
set group all dipole/random 98934 0.75 #0.0 0.0 0.416

velocity all create 0.0 87287 mom no

pair_style dipole/cut 10.0 10.0
pair_coeff * * 0.00284 3.4

timestep 0.001

thermo 1

run 1

==== datafile
LAMMPS data file.
2 atoms
2 atom types
-28.541000 63.623001 xlo xhi
-28.541000 28.541000 ylo yhi
-0.615000 500.421011 zlo zhi

Masses

1 12.010700 # C0
2 12.010700 # C1

Atoms

1 1 0.000000 13.541000 0.000000 0.000000 0.0 0.0 0.0 # C0
2 2 0.000000 13.467000 1.415000 0.000000 0.0 0.0 0.0 # C0

4

You should not get that error if you use atom_style dipole.
Try running examples/dipole/in.dipole. It works fine
on my box.

Steve

5

hi Axel,
I have chosen atom style dipole, and write the Atoms section with these
keywords "atom-ID atom-type q x y z mux muy muz", as "read_data" manual page
said.

So my question is: atom attributes q,mu have been given in the data file,
but where torque should be given?

nowhere. do you need to specify forces for regular atoms??

axel.