[lammps-users] thermo press

LAMMPS LAMMPS Mailing List Mirror
1

Hi there,

I found an interesting thing with the thermo output of pressure with custom style.
When I use the following command to output thermo properties:

thermo_style custom step temp pe ke enthalpy press pxy pxz pyz

The result for “pressure” is actual zero, instead of (pxx+pyy+pzz)/3. And if I use:

thermo_style custom step temp pe ke enthalpy pxy pxz pyz press

all the pressure components are zero; but if I use just:

thermo_style custom step temp pe ke enthalpy pxy pxz pyz

there seems to be no problem.

Attached are the script to run the job and the configuration file.

Thanks.

data.pos (259 KB)

in.LJ2D (1.48 KB)

2

I ran your script, deleting the pzz pxz pyz entries in thermo_style custom
(since its a 2d system). All printed pressures were non-zero.

Are you running the most current version of LAMMPS?

Steve

3

This was a bug when using a user-defined pressure compute with
thermo output of both tensor and scalar pressure. The 10 Mar 08
patch should fix it.

Thanks,
Steve