Requirement

• jse (>= 4.0.0)

• C & C++ Compiler

  For Windows, MSVC is recommended

  For Linux, GCC is recommended

• MPI Development Environment

  For Windows, Microsoft MPI is recommended (both msmpisdk.msi and msmpisetup.exe are required)

  For Linux like Ubuntu, you can use sudo apt install libopenmpi-dev

• Environment variable:

  export JSE_LMP_PKG=MANYBODY

  to ensure auto compiled LAMMPS can run EAM potential

Usage

Random walk

The randomwalk.groovy script demonstrates using FFS to sample a one-dimensional random walk process. This script only requires the basic jse. Run:

jse randomwalk.groovy

to execute the script directly. By default, it will calculate the rate of a random walk from 0 to a distance of 10, with a theoretical value of 0.01.

Nucleation Rate in Supercooled Metallic Glass-Forming Liquids

CuZr.groovy and NiAl.groovy are used to sample the nucleation rates for the Cu60Zr40 and Ni50Al50 systems, respectively.

Before running for the first time, first ensure the above requirements are met. Then run initlmp.groovy for automatic initialization (automatically downloading and compiling LAMMPS, as well as compiling the relevant JNI libraries):

jse initlmp.groovy

Run the Groovy script in mpiexec as follows:

mpiexec -np <ncores> jse <path/to/script.groovy> <workingDir> [args...]

For example:

mpiexec -np 64 jse NiAl.groovy NiAl-FFS

For Windows, you may need to use jse.bat with MPI like:

mpiexec -np 64 jse.bat NiAl.groovy NiAl-FFS

Citation

Qing-an Li, Yuxuan Chen, Bin Xu, Shiwu Gao, Pengfei Guan, Revealing Crystal Nucleation Behaviors in Metallic Glass-Forming Liquids via Parallel Forward Flux Sampling with Multi-Type Bond-Orientational Order Parameter, Acta Materialia (2025)

License

Scripts on this repository are licensed under the GNU GPL v3. See LICENSE for details.