# lammps-build-and-install

> This skill should be used when users ask about build and install in lammps; it prioritizes documentation references and then source inspection only for unresolved details.

- Author: Tao E. Li
- Repository: TEL-Research-Group/lammps
- Version: 20260207223556
- Stars: 0
- Forks: 0
- Last Updated: 2026-02-08
- Source: https://github.com/TEL-Research-Group/lammps
- Web: https://mule.run/skillshub/@@TEL-Research-Group/lammps~lammps-build-and-install:20260207223556

---

---
name: lammps-build-and-install
description: This skill should be used when users ask about build and install in lammps; it prioritizes documentation references and then source inspection only for unresolved details.
---

# lammps: Build and Install

## High-Signal Playbook
### Route the request
- Use `lammps-getting-started` for first-run script layout and launch basics.
- Use `lammps-parallel-hpc` for runtime MPI/OpenMP/GPU performance tuning.
- Use `lammps-api-and-scripting` for Python module/shared-library workflows.
- Use `lammps-troubleshooting` for compiler/link/runtime failure diagnosis.

### Triage questions
- Are you building from source (CMake/make) or using distribution binaries?
- Which accelerators are needed: `OPENMP`, `GPU`, `KOKKOS`, `INTEL`?
- Which optional styles/packages must be present for your input deck?
- Is the Python module required in this environment?
- Are there existing `src` make artifacts that conflict with CMake?

### Canonical workflow
- Prefer CMake out-of-source builds (`doc/src/Build_cmake.rst`).
- If switching from make to CMake, clean `src` with `make no-all purge` (`doc/src/Build_cmake.rst`).
- Configure compilers and package flags (`doc/src/Build_basics.rst`, `doc/src/Build_package.rst`).
- Build with parallel jobs and run `lmp -help` to verify enabled styles (`doc/src/Run_options.rst`).
- Run a smoke test from `examples` before production usage (`doc/src/Run_basics.rst`).
- Install optionally with `cmake --install` and update linker cache for system installs (`doc/src/Build_cmake.rst`).

### Minimal working examples
- Baseline CMake build (`doc/src/Build_cmake.rst`):
```bash
cmake -S cmake -B build
cmake --build build --parallel 8
build/lmp -help
```
- Package-enabled build (`doc/src/Build_package.rst`):
```bash
cmake -S cmake -B build \
  -D PKG_MOLECULE=yes \
  -D PKG_KSPACE=yes \
  -D PKG_MANYBODY=yes
cmake --build build --parallel 8
```

### Pitfalls
- Mixing make-installed packages in `src` with CMake configuration (`doc/src/Build_cmake.rst`).
- Assuming package changes take effect without rebuilding (`doc/src/Build_package.rst`).
- Missing package support for styles used by the input (`doc/src/Build_package.rst`, `doc/src/Run_options.rst`).
- Building serial-only binaries when MPI execution is intended (`doc/src/Build_basics.rst`).
- Forgetting runtime library updates (`ldconfig`) after system-wide install (`doc/src/Build_cmake.rst`).

### Validation checklist
- Confirm executable name/path and architecture (`lmp`, `lmp_<machine>`).
- Confirm required styles appear in `lmp -help` output.
- Run one short example input successfully on target hardware.
- Record exact LAMMPS version and build options for reproducibility.

## Scope
- Handle questions about build, installation, compilation, and environment setup.
- Keep responses abstract and architectural for large codebases; avoid exhaustive per-function documentation unless requested.

## Primary documentation references
- `doc/src/Build_basics.rst`
- `doc/src/Build_cmake.rst`
- `doc/src/Build_make.rst`
- `doc/src/Build_package.rst`
- `doc/src/Build_extras.rst`
- `doc/src/Install.rst`
- `doc/src/Install_linux.rst`
- `doc/src/Speed_omp.rst`
- `doc/src/Speed_gpu.rst`
- `doc/src/Speed_kokkos.rst`
- `doc/src/Python_install.rst`
- `doc/src/Run_options.rst`

## Workflow
- Start with the primary references above.
- If details are missing, inspect `references/doc_map.md` for additional topic documents (generated inventory plus curated anchors).
- Use tutorials/examples as executable usage patterns when available.
- Use tests as behavior or regression references when available.
- If ambiguity remains after docs, inspect `references/source_map.md` and start with the ranked source entry points.
- Cite exact documentation file paths in responses.

## Tutorials and examples
- `examples`

## Test references
- None discovered.

## Optional deeper inspection
- `cmake`
- `fortran`
- `lib`
- `python`
- `src`

## Source entry points for unresolved issues
- `cmake/CMakeLists.txt`
- `cmake/Modules/LAMMPSUtils.cmake`
- `cmake/Modules/Packages/GPU.cmake`
- `cmake/Modules/Packages/KOKKOS.cmake`
- `cmake/Modules/Packages/OPENMP.cmake`
- `cmake/Modules/Packages/PYTHON.cmake`
- `cmake/LAMMPSConfig.cmake.in`
- `src/Makefile`
- `lib/kokkos/CMakeLists.txt`
- Prefer targeted source search (for example: `rg -n "<symbol_or_keyword>" cmake fortran lib python src`).