The understanding of large-scale scientific software poses significant challenges due to its diverse codebase, extensive code length, and target computing architectures. The emergence of generative AI, specifically large language models (LLMs), provides novel pathways for understanding such complex scientific codes. This paper presents S3LLM, an LLM-based framework designed to enable the examination of source code, code metadata, and summarized information in conjunction with textual technical reports in an interactive, conversational manner through a user-friendly interface. S3LLM leverages open-source LLaMA-2 models to enhance code analysis through the automatic transformation of natural language queries into domain-specific language (DSL) queries. Specifically, it translates these queries into Feature Query Language (FQL), enabling efficient scanning and parsing of entire code repositories. In addition, S3LLM is equipped to handle diverse metadata types, including DOT, SQL, and customized formats. Furthermore, S3LLM incorporates retrieval augmented generation (RAG) and LangChain technologies to directly query extensive documents. S3LLM demonstrates the potential of using locally deployed open-source LLMs for the rapid understanding of large-scale scientific computing software, eliminating the need for extensive coding expertise, and thereby making the process more efficient and effective. S3LLM is available at https://github.com/ResponsibleAILab/s3llm.