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6、LAMMPS可选包
本节概述了扩展 LAMMPS 功能的可选包。包是启用一组特定功能的文件组。例如，分子系统的力场或刚体约束都在封装中。您可以通过在 LAMMPS 发行版的 src 目录中键入“make package”来查看所有包的列表以及用于管理它们的“make”命令。构建包页面提供了有关如何在 LAMMPS 构建过程中安装和卸载包的一般信息。
6.1可用包
这是 LAMMPS 中包含的软件包列表。每个包名称的链接提供了更多详细信息。
包由 LAMMPS 开发人员或贡献作者支持，并以与 LAMMPS 其余部分一致的语法和风格编写。
“Examples”列是发行版示例目录中的一个子目录，其中包含一个或多个使用该包的输入脚本。例如。 “peptide”指的是examples/peptide目录； PACKAGES/atc 指的是examples/PACKAGES/atc 目录。 “Lib”列指示是否需要额外的库来构建和使用该包：
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no = no library：没有该库
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sys = system library: 系统库：你的机器上可能有它
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int = internal library: 内部库：随 LAMMPS 提供，但您可能需要构建它
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ext = external library: 外部库：您需要下载并将其安装到您的计算机上
| Package | Description | Doc page | Examples | Lib |
|---|---|---|---|---|
| ADIOS | dump output via ADIOS | dump adios | PACKAGES/adios | ext |
| AMOEBA | AMOEBA and HIPPO force fields | AMOEBA and HIPPO howto | amoeba | no |
| ASPHERE | aspherical particle models | Howto spherical | ellipse | no |
| ATC | Atom-to-Continuum coupling | fix atc | PACKAGES/atc | int |
| AWPMD | wave packet MD | pair_style awpmd/cut | PACKAGES/awpmd | int |
| BOCS | BOCS bottom up coarse graining | fix bocs | PACKAGES/bocs | no |
| BODY | body-style particles | Howto body | body | no |
| BPM | bonded particle models | Howto bpm | bpm | no |
| BROWNIAN | Brownian dynamics, self-propelled particles | fix brownian, fix propel/self | PACKAGES/brownian | no |
| CG-DNA | coarse-grained DNA force fields | src/CG-DNA/README | PACKAGES/cgdna | no |
| CG-SPICA | SPICA (SDK) coarse-graining model | pair_style lj/spica | PACKAGES/cgspica | no |
| CLASS2 | class 2 force fields | pair_style lj/class2 | n/a | no |
| COLLOID | colloidal particles | atom_style colloid | colloid | no |
| COLVARS | Colvars collective variables library | fix colvars | PACKAGES/colvars | int |
| COMPRESS | I/O compression | dump */gz | n/a | sys |
| CORESHELL | adiabatic core/shell model | Howto coreshell | coreshell | no |
| DIELECTRIC | dielectric boundary solvers and force styles | compute efield/atom | PACKAGES/dielectric | no |
| DIFFRACTION | virtual x-ray and electron diffraction | compute xrd | PACKAGES/diffraction | no |
| DIPOLE | point dipole particles | pair_style lj/…/dipole | dipole | no |
| DPD-BASIC | basic DPD models | pair_styles dpd dpd/ext | PACKAGES/dpd-basic | no |
| DPD-MESO | mesoscale DPD models | pair_style edpd | PACKAGES/dpd-meso | no |
| DPD-REACT | reactive dissipative particle dynamics | src/DPD-REACT/README | PACKAGES/dpd-react | no |
| DPD-SMOOTH | smoothed dissipative particle dynamics | src/DPD-SMOOTH/README | PACKAGES/dpd-smooth | no |
| DRUDE | Drude oscillators | Howto drude | PACKAGES/drude | no |
| EFF | electron force field | pair_style eff/cut | PACKAGES/eff | no |
| ELECTRODE | electrode charges to match potential | fix electrode/conp | PACKAGES/electrode | no |
| EXTRA-COMPUTE | additional compute styles | compute | n/a | no |
| EXTRA-DUMP | additional dump styles | dump | n/a | no |
| EXTRA-FIX | additional fix styles | fix | n/a | no |
| EXTRA-MOLECULE | additional molecular styles | molecular styles | n/a | no |
| EXTRA-PAIR | additional pair styles | pair_style | n/a | no |
| FEP | free energy perturbation | compute fep | PACKAGES/fep | no |
| GPU | GPU-enabled styles | Section gpu | Benchmarks | int |
| GRANULAR | granular systems | Howto granular | pour | no |
| H5MD | dump output via HDF5 | dump h5md | n/a | ext |
| INTEL | optimized Intel CPU and KNL styles | Speed intel | Benchmarks | no |
| INTERLAYER | Inter-layer pair potentials | several pair styles | PACKAGES/interlayer | no |
| KIM | OpenKIM wrapper | pair_style kim | kim | ext |
| KOKKOS | Kokkos-enabled styles | Speed kokkos | Benchmarks | no |
| KSPACE | long-range Coulombic solvers | kspace_style | peptide | no |
| LATBOLTZ | Lattice Boltzmann fluid | fix lb/fluid | PACKAGES/latboltz | no |
| LEPTON | evaluate strings as potential function | pair_style lepton | PACKAGES/lepton | int |
| MACHDYN | smoothed Mach dynamics | SMD User Guide | PACKAGES/machdyn | ext |
| MANIFOLD | motion on 2d surfaces | fix manifoldforce | PACKAGES/manifold | no |
| MANYBODY | many-body potentials | pair_style tersoff | shear | no |
| MC | Monte Carlo options | fix gcmc | n/a | no |
| MDI | client-server code coupling | MDI Howto | PACKAGES/mdi | ext |
| MEAM | modified EAM potential (C++) | pair_style meam | meam | no |
| MESONT | mesoscopic tubular potential model | pair styles mesocnt | PACKAGES/mesont | no |
| MGPT | fast MGPT multi-ion potentials | pair_style mgpt | PACKAGES/mgpt | no |
| MISC | miscellaneous single-file commands | n/a | no | no |
| ML-HDNNP | High-dimensional neural network potentials | pair_style hdnnp | PACKAGES/hdnnp | ext |
| ML-IAP | multiple machine learning potentials | pair_style mliap | mliap | no |
| ML-PACE | Atomic Cluster Expansion potential | pair pace | PACKAGES/pace | ext |
| ML-POD | Proper orthogonal decomposition potentials | pair pod | pod | ext |
| ML-QUIP | QUIP/libatoms interface | pair_style quip | PACKAGES/quip | ext |
| ML-RANN | Pair style for RANN potentials | pair rann | PACKAGES/rann | no |
| ML-SNAP | quantum-fitted potential | pair_style snap | snap | no |
| MOFFF | styles for MOF-FF force field | pair_style buck6d/coul/gauss | PACKAGES/mofff | no |
| MOLECULE | molecular system force fields | Howto bioFF | peptide | no |
| MOLFILE | VMD molfile plug-ins | dump molfile | n/a | ext |
| NETCDF | dump output via NetCDF | dump netcdf | n/a | ext |
| OPENMP | OpenMP-enabled styles | Speed omp | Benchmarks | no |
| OPT | optimized pair styles | Speed opt | Benchmarks | no |
| ORIENT | fixes for orientation depended forces | fix orient/* | PACKAGES/orient_eco | no |
| PERI | Peridynamics models | pair_style peri | peri | no |
| PHONON | phonon dynamical matrix | fix phonon | PACKAGES/phonon | no |
| PLUGIN | Plugin loader command | plugin | plugins | no |
| PLUMED | PLUMED free energy library | fix plumed | PACKAGES/plumed | ext |
| POEMS | coupled rigid body motion | fix poems | rigid | int |
| PTM | Polyhedral Template Matching | compute ptm/atom | n/a | no |
| PYTHON | embed Python code in an input script | python | python | sys |
| QEQ | QEq charge equilibration | fix qeq | qeq | no |
| QMMM | QM/MM coupling | fix qmmm | PACKAGES/qmmm | ext |
| QTB | quantum nuclear effects | fix qtb fix qbmsst | qtb | no |
| REACTION | chemical reactions in classical MD | fix bond/react | PACKAGES/reaction | no |
| REAXFF | ReaxFF potential (C/C++) | pair_style reaxff | reax | no |
| REPLICA | multi-replica methods | Howto replica | tad | no |
| RIGID | rigid bodies and constraints | fix rigid | rigid | no |
| SCAFACOS | wrapper for ScaFaCoS Kspace solver | kspace_style scafacos | PACKAGES/scafacos | ext |
| SHOCK | shock loading methods | fix msst | n/a | no |
| SMTBQ | second moment tight binding potentials | pair styles smtbq, smatb | PACKAGES/smtbq | no |
| SPH | smoothed particle hydrodynamics | SPH User Guide | PACKAGES/sph | no |
| SPIN | magnetic atomic spin dynamics | Howto spins | SPIN | no |
| SRD | stochastic rotation dynamics | fix srd | srd | no |
| TALLY | pairwise tally computes | compute XXX/tally | PACKAGES/tally | no |
| UEF | extensional flow | fix nvt/uef | PACKAGES/uef | no |
| VORONOI | Voronoi tesselation | compute voronoi/atom | n/a | ext |
| VTK | dump output via VTK | compute vtk | n/a | ext |
| YAFF | additional styles implemented in YAFF | angle_style cross | PACKAGES/yaff | no |
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