wu2jing / mulskips

A Kinetic Monte Carlo super-Lattice code designed to simulate with atomic resolution the kinetics of processes (e.g., PVD, CVD, laser annealing) involving elements, alloys and compounds characterized by the sp3 bond symmetry.

MulSKIPS

A Kinetic Monte Carlo super-Lattice code, designed to simulate with atomic resolution the kinetics of processes (e.g., PVD, CVD, laser annealing) involving elements, alloys and compounds characterized by the sp3 bond symmetry

INSTALLATION

• To compile MulSKIPS use the following commands:

git clone https://github.com/MulSKIPS/MulSKIPS.git
cd /your_MulSKIPS_directory/mulskips-source/ 
make 

If something goes wrong, please double check (and edit, if needed) the makefile, and ensure that your GNU Fortran compiler (gfortran or f95) is updated (tested version >= 9.4.0). A successful compilation will generate a "mulskips.e" executable file in the /your_MulSKIPS_directory/mulskips-source/ directory.

• To run a simulation, go to your working directory, use pymulskips routines to generate a "start.dat" file with all simulation parameters, then simply call /your_MulSKIPS_directory/mulskips.e
• To use the pymulskips routines in your python script, simply copy the directory /your_MulSKIPS_directory/pymulskips/ into your working directory. In alternative, you can add /your_MulSKIPS_directory/pymulskips/ to your PYTHONPATH environment variable.
• The pymulskips module needs a lot of dependencies. You can install them manually or running the following command:

pip3 install -r /your_MulSKIPS_directory/pymulskips/requirements.txt

• For examples of usage, see /your_MulSKIPS_directory/examples/.

MORE DOCUMENTATION and EXAMPLE on PVD, CVD, LASER ANNEALING processes for various materials (Si, SiC, SiGe, ...) will be uploaded soon, so...STAY TUNED!

REFERENCES

[A. La Magna, A. Alberti, E. Barbagiovanni, C. Bongiorno, M. Cascio, I. Deretzis, F. La Via, and E. Smecca, "Simulation of the growth kinetics in group iv compound semiconductors" Phys. Status Solidi A 216, 1800597 (2019)].

[G. Calogero, D. Raciti, P. Acosta-Alba, F. Cristiano, I. Deretzis, G. Fisicaro, K. Huet, S. Kerdilès, A. Sciuto and A. La Magna, "Multiscale modeling of ultrafast melting phenomena", npj Computational Materials 8, 36 (2022)]