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I am an advocate for open-source software development. The software packages I have been contributing to, and developed from scratch, are listed on my GitHub page.

Molecular simulation tools:

• LAMMPS
• PySAGES
• LAMMPS KOKKOS-enabled plugins
• HOOMD-Blue

The plot below compares the the performance of the GPU implementations of the 4-million dipolar particles I implemented for the LAMMPS KOKKOS and GPU packages with the full-node, CPU-only version on the ORNL Frontier supercomputer with AMD MI250X GPUs. The plot below shows that the performance of the GPU version of the Tersoff potential I implemented in the LAMMPS GPU package is 4-5X faster than the CPU-only version on the ORNL Summit supercomputer with NVIDIA V100 GPUs. The total number of atoms simulated is 4 million.

Document query tool:

• LAMMPS Documentation Query: an interactive tool to query LAMMPS documentation using RAG and LLMs.

Collaborators search:

• Collaborators: a tool to generate the list of coauthors used for NSF proposals.

Unified API for cloud resource management:

• Skyway v2.0

3D particle visualizer:

• VisualizerX: an interactive GUI software for visualizing particles with different shapes in 3-D (Windows)