This subforum provides a space for people to discuss the eOn software package, specifically regarding long-timescale dynamics, kinetic Monte Carlo (KMC), and transition state searches, and machine learning inter-atomic potentials for the same. Efficient communication helps the community solve problems faster and allows developers to focus on advancing the software. The LAMMPS topic on etiquette has more details regarding expectations, many of which overlap with those described here.
To maintain a productive environment, please follow these guidelines before posting.
Provide Context and Specifications
Calculations in eOn often involve various client-server interactions. To help others help you, include the following details:
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Version and Platform: State the exact version of eOn you use (check the git hash or release date,
eonclient –version). Also specify the operating system and any linked software, such as LAMMPS, VASP, Metatomic (PET-MAD),** and the way they were installed / run. -
The Physics Context: Clearly describe the system under study. Are you performing a saddle point search, an adaptive kinetic Monte Carlo (AKMC) run, or a basin hopping global optimization?
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Input Files: Share relevant portions of your
config.inior input data.
Note: Use Markdown to format code and math. Enclose code blocks in triple backticks (` ` `) and use LaTeX where applicable.
Research and Reproducibility
Before starting a new topic, consult the existing documentation and archives.
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Check the Manual: The eOn documentation contains detailed explanations of parameters and changes.
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Search Previous Posts: Many issues regarding convergence or communication between
eOnand external “client” codes are expected to appear frequently, the Github Issues may be relevant here as well, along with the Github discussions. -
Local Expertise: Consult with your advisor or local system administrator first, especially for installation issues on specific HPC clusters.
Maintain Respect and Academic Integrity
Volunteers donate their time to sustain this forum. Treat every interaction with professional courtesy.
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Responsiveness: Read entire responses and answer all follow-up questions from the developers.
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No Chatbot Content: Large language models often hallucinate physical parameters or syntax. Formulate questions based on your personal understanding of the physical chemistry involved. Try to think beyond “getting numbers” by simply fixing a broken script.
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Start Simple: If a complex AKMC simulation fails, try reproducing the issue with a minimization run followed by a few saddle searches, to better understand the landscape. Small systems crash faster and allow for easier debugging.
Avoid Common Pitfalls
Questions that lack detail or request a “ready-made” input deck for a specific research project rarely receive answers. Instead, focus on specific technical hurdles. For example, instead of asking “Why does my simulation stop?”, provide the specific error message from the *.log files and describe the input systems.