<?xml version="1.0" encoding="UTF-8"?> <!DOCTYPE pkgmetadata SYSTEM "https://www.gentoo.org/dtd/metadata.dtd"> <pkgmetadata> <longdescription lang="en"> LAMMPS is a classical molecular dynamics code, and an acronym for Large-scale Atomic/Molecular Massively Parallel Simulator. LAMMPS has potentials for soft materials (biomolecules, polymers) and solid-state materials (metals, semiconductors) and coarse-grained or mesoscopic systems. It can be used to model atoms or, more generically, as a parallel particle simulator at the atomic, meso, or continuum scale. LAMMPS runs on single processors or in parallel using message-passing techniques and a spatial-decomposition of the simulation domain. The code is designed to be easy to modify or extend with new functionality. </longdescription> <use> <flag name="lammps-memalign">Enables the use of the posix_memalign() call instead of malloc() when large chunks or memory are allocated by LAMMPS. Aliengnment is on 16 byte boundaries.</flag> <flag name="cuda">Enable cuda gpu computing support</flag> <flag name="opencl">Enable opencl gpu computing support</flag> <flag name="hip">Enable hip gpu computing support</flag> <!--<flag name="kokkos">Enable kokkos non-bonded kernels</flag>--> </use> <maintainer type="person"> <email>nicolasbock@gentoo.org</email> <name>Nicolas Bock</name> </maintainer> <maintainer type="project"> <email>sci-physics@gentoo.org</email> <name>Gentoo Physics Project</name> </maintainer> </pkgmetadata>