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[UPDATE] LAMMPS module has been updated.

2020-06-08 11:48:16

Materials Square offers templates to use LAMMPS easily. Currently, 'Cascade', 'EOS', and 'Thermal Conductivity' are supported.

You can perform your unique simulation by adjusting some inputs.


"Cascade" module enables you to perform irradiation damage simulation. Cascade simulation is also called as collision cascade, which calculates the structure variations on the high-energy atom (PKA) irradiated.

Procedure for cascade simulation
Cascade simulation progresses along to the following steps.

  1. Relaxation
  2. Thermalization

  1. Cascade : NVE 1
    (Velocity set, timestep 0.01 fs)
  2. Relaxation : NVE 2
    (timestep 0.03 fs)


For the setting and results, please refer to the 'Documentation.

👉 How to use (Documentation)


EOS (Equation of state)

"EOS" module enables you to calculate the equation of state. You may get some basic geometric properties, such as the ground-state volume and its energy of the system and bulk modulus, from the short and easy EOS calculation.

For the setting and results, please refer to the 'Documentation.

👉 How to use (Documentation)


Thermal Conductivity

"Thermal conductivity" module enables you to calculate the thermal conductivity. It calculates the lattice thermal conductivity from NEMD (Non-equilibrium molecular dynamics) method. You may get some thermal properties, such as 'Thermal conductivity', 'Temperature distribution', 'Heat flux'.

For the setting and results, please refer to MatSQ Documentation.

👉 How to use (Documentation)



“Custom” module is for performing MD simulation which is not offered in the template. It enables you to perform simulation by adjusting ensemble, temperature, and time. You can add options to certain atom-group by generating a group. Currently, only the reactive forcefield (ReaxFF) is supported, but other types of potential will be updated soon.

Furthermore, we will update "Custom" significantly, such as usability improvement. Please look forward to it!

👉 How to use (Documentation)



Coming Soon!





Need more information?

- MatSQ Documentation | [NEW] LAMMPS

- Webinar | [Materials Square] MatSQ 104: Lattice Thermal Conductivity Calculation with MatSQ(LAMMPS)


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