Maybe someone could evaluate homebrew as a dev environment for hoomd, and provide instructions for those that want to build locally.
LAMMPS MACPORTS MAC
Keep using macports, though macports has given me lots of trouble in the last few years, I've given up compiling hoomd on mac and just remote into a linux box. I'm working on macOS 10.13.1 High Sierra and Qt Creator 4.2.1 (Sailfish OS SDK 1710) based on Qt 5.6.2 (Clang 6.0 (Apple), 64 bit). Using MacPorts (MacPorts5) LAMMPS is installed with.
LAMMPS MACPORTS CODE
Mac is such a pain to work with, libc++ vs libstdc++, deployment targets, clang vs gcc, oh my.Īs for a code dev environment, don't even attempt to use conda for that on a mac. Finally, we also demonstrate how LAMMPS can be used to model more realistic systems, such as water. If you don't have local GPU resource, get time on Comet - it only takes a few sentences to request 1000 hours, and a paragraph to request 100k. Also, the QE user manual's installation instructions. I don't know if this restriction applies to any version earlier than ESPRESSO-4.2. LAMMPS has potentials for solid-state materials (metals, semiconductors) and soft matter (biomolecules, polymers) and coarse-grained or mesoscopic systems. It's an acronym for Large-scale Atomic/Molecular Massively Parallel Simulator. There is apparently a compiler bug that prevents the code from functioning properly with earlier versions. LAMMPS is a classical molecular dynamics code with a focus on materials modeling. No CUDA because I have no CUDA capable macs to test on, nor do I think there is a single Mac with a CUDA GPU that is worth using to execute hoomd. In order to compile ESPRESSO-4.2 with the GNU compilers, you must use at least v.4.5 (April 2010).
No MPI because conda's default MPI package is horribly broken on mac. It is a single-core CPU only build, sufficient for testing small jobs. I have posted a mac build to the conda glotzer repository.
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