# The thermo.out output file

## Brief Description

This file contains the global thermodynamic quantities sampled at a given frequency.

## File format

• If the simulation box is orthogonal, there are 9 columns in this output file, each containing the values of a quantity at increasing time points:
```   column   1 2 3 4  5  6  7  8  9
quantity T K U Px Py Pz Lx Ly Lz
```
• If the simulation box is triclinic, there are 15 columns in this output file, each containing the values of a quantity at increasing time points:
```   column   1 2 3 4  5  6  7  8  9  10 11 12 13 14 15
quantity T K U Px Py Pz ax ay az bx by bz cx cy cz
```

## Explanations

• `T` is the temperature (in units of K)
• `K` is the kinetic energy (in unit of eV) of the system
• `U` is the potential energy (in unit of eV) of the system
• `Px` is the pressure (in units of GPa) in the x direction
• `Py` is the pressure (in units of GPa) in the y direction
• `Pz` is the pressure (in units of GPa) in the z direction
• `Lx` is the box length (in units of angstrom) in the x direction
• `Ly` is the box length (in units of angstrom) in the y direction
• `Lz` is the box length (in units of angstrom) in the z direction
• `ax ay az bx by bz cx cy cz` are the components (in units of angstrom) of the triclinic box matrix formed by the following vectors:
[math]\boldsymbol{a} = a_x \boldsymbol{e}_x + a_y \boldsymbol{e}_y + a_z \boldsymbol{e}_z;[/math]
[math]\boldsymbol{b} = b_x \boldsymbol{e}_x + b_y \boldsymbol{e}_y + b_z \boldsymbol{e}_z;[/math]
[math]\boldsymbol{c} = c_x \boldsymbol{e}_x + c_y \boldsymbol{e}_y + c_z \boldsymbol{e}_z.[/math]