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It was partially inspired by pcmaker, which was made by Ken Martin and other developers to support the Visualization Toolkit (VTK). At Kitware, Bill Hoffman blended components of pcmaker with his own ideas, striving to mimic the functionality of Unixconfigure scripts. CMake was first implemented in 2. Continued development and improvements were fueled by the incorporation of CMake into developers’ own systems, including the VXL Project. Packages — LAMMPS documentation. This section gives an overview of the optional packages that extend. LAMMPS functionality with instructions on how to build LAMMPS with. If you just type. For more details about this, please study the. Standard packages are supported by the LAMMPS developers and are. LAMMPS. This means the. If you have problems. It. also gives links to documentation, example scripts, and. Note. To see the complete list of commands a package adds to LAMMPS. ASPHERE package. Contents: Computes, time- integration fixes, and pair styles for aspherical. Install or un- install: makeyes- aspheremakemachinemakeno- aspheremakemachine. Supporting info: 4. BODY package. Contents: Body- style particles with internal structure. CLASS2 package. Contents: Bond, angle, dihedral, improper, and pair styles for the COMPASS. CLASS2 molecular force field. Install or un- install: makeyes- class. Supporting info: 4. COLLOID package. Contents: Coarse- grained finite- size colloidal particles. COMPRESS package. Contents: Compressed output of dump files via the zlib compression library. To use this package you must have the zlib compression library. Author: Axel Kohlmeyer (Temple U). Install or un- install: Note that building with this package assumes you have the zlib. CORESHELL package. Contents: Compute and pair styles that implement the adiabatic core/shell model. DIPOLE package. Contents: An atom style and several pair styles for point dipole models with. Install or un- install: makeyes- dipolemakemachinemakeno- dipolemakemachine. Supporting info: 4. GPU package. Contents: Dozens of pair styles and a version of the PPPM long- range Coulombic. GPUs. The GPU code can be compiled with either. CUDA or Open. CL, however the Open. CL variants are no longer actively. CUDA versions are regularly tested. Please note, that the GPU library uses MPI calls, so. MPI library (or the STUBS. LAMMPS code. That same applies to the. DLAMMPS. For your convenience. LAMMPS. source folder. In addition you can alter 4 important settings in that. Makefile, via the - h, - a, - p, - e switches, and also save a copy of the. Makefile, if desired: CUDA. GRANULAR package. Contents: Pair styles and fixes for finite- size granular particles, which. Install or un- install: makeyes- granularmakemachinemakeno- granularmakemachine. Supporting info: 4. KIM package. Contents: A pair. You can do this manually if you prefer; follow the instructions. README. EAM or Tersoff). EAM for Cu with a. EAM potential file. KOKKOS package. Contents: Dozens of atom, pair, bond, angle, dihedral, improper, fix, compute. Kokkos library which can convert. Open. MP or CUDA code so that they run efficiently on multicore. CPUs, KNLs, or GPUs. KSPACE package. Contents: A variety of long- range Coulombic solvers, as well as pair styles. Coulombic. interactions. MANYBODY package. Contents: A variety of manybody and bond- order potentials. MC package. Contents: Several fixes and a pair style that have Monte Carlo (MC) or MC- like. MEAM package. Contents: A pair style for the modified embedded atom (MEAM) potential. Please note that the MEAM package has been superseded by the. USER- MEAMC package, which is a direct translation. MEAM package to C++. USER- MEAMC contains additional. MEAM on most machines. USER interface. Author: Greg Wagner (Northwestern U) while at Sandia. Install or un- install: Before building LAMMPS with this package, you must first build the. MEAM library in lib/meam. MISC package. Contents: A variety of compute, fix, pair, dump styles with specialized. MOLECULE package. Contents: A large number of atom, pair, bond, angle, dihedral, improper styles. MPIIO package. Contents: Support for parallel output/input of dump and restart files via the. MPIIO library. MSCG package. Contents: A fix mscg command which can parameterize a. Mulit- Scale Coarse- Graining (MSCG) model using the open- source MS- CG library. To use this package you must have the MS- CG library available on your. Authors: The fix was written by Lauren Abbott (Sandia). OPT package. Contents: A handful of pair styles which are optimized for improved CPU. PERI package. Contents: An atom style, several pair styles which implement different. Peridynamics materials models, and several computes which calculate. POEMS package. Contents: A fix that wraps the Parallelizable Open source Efficient Multibody. Software (POEMS) library, which is able to simulate the dynamics of. PYTHON package. Contents: A python command which allow you to execute Python code. LAMMPS input script. QEQ package. Contents: Several fixes for performing charge equilibration (QEq) via different. REAX package. Contents: A pair style which wraps a Fortran library which implements the Reax. FF. potential, which is a universal reactive force field. REPLICA package. Contents: A collection of multi- replica methods which can be used when running. LAMMPS simulations (replicas). RIGID package. Contents: Fixes which enforce rigid constraints on collections of atoms or. SHOCK package. Contents: Fixes for running impact simulations where a shock- wave passes through. Install or un- install: makeyes- shockmakemachinemakeno- shockmakemachine. Supporting info: 4. SNAP package. Contents: A pair style for the spectral neighbor analysis potential (SNAP). Also several. computes which analyze attributes of the potential. Author: Aidan Thompson (Sandia). Install or un- install: makeyes- snapmakemachinemakeno- snapmakemachine. Supporting info: 4. SRD package. Contents: A pair of fixes which implement the Stochastic Rotation Dynamics (SRD). To install/build: To un- install/re- build: Supporting info: 4. VORONOI package. Contents: A compute command which calculates the Voronoi tesselation of a. Voro++ library. USER- ATC package. Contents: ATC stands for atoms- to- continuum. USER- AWPMD package. Contents: AWPMD stands for Antisymmetrized Wave Packet Molecular Dynamics. USER- CGDNA package. Contents: Several pair styles, a bond style, and integration fixes for. DNA based on the. DNA model of Doye, Louis and Ouldridge at the University of Oxford. USER- CGSDK package. Contents: Several pair styles and an angle style which implement the. SDK model of Shinoda, De. Vane, and Klein which enables. Author: Axel Kohlmeyer (Temple U). Install or un- install: makeyes- user- cgsdkmakemachinemakeno- user- cgsdkmakemachine. Supporting info: 4. USER- COLVARS package. Contents: COLVARS stands for collective variables, which can be used to. Adaptive. Biasing Force, Metadynamics, Steered MD, Umbrella Sampling and. Restraints. USER- DIFFRACTION package. Contents: Two computes and a fix for calculating x- ray and electron diffraction. Author: Shawn Coleman while at the U Arkansas. Install or un- install: makeyes- user- diffractionmakemachinemakeno- user- diffractionmakemachine. Supporting info: 4. USER- DPD package. Contents: DPD stands for dissipative particle dynamics. USER- DRUDE package. Contents: Fixes, pair styles, and a compute to simulate thermalized Drude. USER- EFF package. Contents: EFF stands for electron force field which allows a classical MD code. Jaramillo- Botero, J. An, and W. A. Goddard III. JCC, 2. 01. 0. USER- FEP package. Contents: FEP stands for free energy perturbation. USER- H5. MD package. Contents: H5. MD stands for HDF5 for MD. USER- INTEL package. Contents: Dozens of pair, fix, bond, angle, dihedral, improper, and kspace. Intel CPUs and KNLs (Knights Landing). While compilation with GNU compilers is. Notethe USER- INTEL package contains styles that require using the. Intel compilers. Author: Mike Brown (Intel). Install or un- install: For the USER- INTEL package, you have 2 choices when building. USER- LB package. Contents: Fixes which implement a background Lattice- Boltzmann (LB) fluid, which. MD particles influenced by hydrodynamic forces. Authors: Frances Mackay and Colin Denniston (University of Western. Ontario). Install or un- install: makeyes- user- lbmakemachinemakeno- user- lbmakemachine. Supporting info: 4. USER- MGPT package. Contents: A pair style which provides a fast implementation of the quantum- based. |
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