【LAMMPS学习】六、LAMMPS可选包(1)可用包

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：

• no = no library：没有该库

• sys = system library:  系统库：你的机器上可能有它

• int = internal library: 内部库：随 LAMMPS 提供，但您可能需要构建它

• 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