[lammps-users] compute heat/flux

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1

Dear lammps users,

I want to calculate the thermal conductivity for ellipsoidal particles.I used the heat/flux command.

ERROR:The compute heat/flux does not support “atom_style ellipsoid” and “pair_style gayberne”.
and
“ERROR: Compute heat/flux requires ghost atoms store velocity”

What would you recommend?

2

Hi Ahmet,

"ERROR: Compute heat/flux requires ghost atoms store velocity"

This is the easy one. Use

atom_style hybrid ellipsoid dpd

ERROR:The compute heat/flux does not support "atom_style ellipsoid" and
"pair_style gayberne".

This is a problem. heat/flux works with pair potentials only.

You can use fix thermal/conductivity instead.

Best,
German Samolyuk

2009/9/10 ahmet yıldırım <[email protected]...>:

3

ERROR:The compute heat/flux does not support "atom_style ellipsoid" and "pair_style gayberne"

This error is not printed by LAMMPS that I see - did you make it up?

However, you cannot use pair_style gayberne with compute h/f b/c
the pair_style requires a "single" function. GB does not have one
b/c it computes torques as well as forces.

Steve

2009/9/10 ahmet yıldırım <[email protected]...>:

4

As far as I understand the heat/flux command doesn’t convenient.

By the way, what is b/c and h/f?

Then, can I use the fix thermal/conductivity command for calculate the thermal conductivity of ellipsoidal particles instead of heat/flux command?

Is the fix thermal/conductivity command convenient for ellipsoidal particles by using pair_style gayberne?

Thanks in advance

11 Eylül 2009 18:54 tarihinde Steve Plimpton <[email protected]> yazdı:

5

b/c = because
h/f = heat/flux

You should be able to use fix thermal/conductivity with GB.

Steve

2009/9/11 ahmet yıldırım <[email protected]...>: