Lammps macports
I can’t believe I left off the input deck. Thank you for the quick response and the suggestion on reading about debugging. =108346= Using Valgrind-3.17.0 and LibVEX rerun with -h for copyright info An object-oriented toolkit to analyze molecular dynamics trajectories generated by CHARMM, Gromacs, NAMD, LAMMPS, An object-oriented toolkit to analyze. =108346= Memcheck, a memory error detector =108348= Using Valgrind-3.17.0 and LibVEX rerun with -h for copyright info
#Lammps macports software#
It implements a variety of interatomic potentials and tight binding quantum mechanics, and is also able to call external packages, and serve as plugins to other software such as LAMMPS, CP2K and also the python framework ASE. 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.
#Lammps macports code#
The Readline library includes additional functions to maintain a list of previously-entered command lines, to recall and perhaps reedit those lines, and perform. The QUIP package is a collection of software tools to carry out molecular dynamics simulations. Description: LAMMPS is a classical molecular dynamics code with a focus on materials modeling.
Both Emacs and vi editing modes are available. =108348= Memcheck, a memory error detector The GNU Readline library provides a set of functions for use by applications that allow users to edit command lines as they are typed in. =108349= Using Valgrind-3.17.0 and LibVEX rerun with -h for copyright info =108349= Memcheck, a memory error detector =108347= Using Valgrind-3.17.0 and LibVEX rerun with -h for copyright info =108347= Copyright (C) 2002-2017, and GNU GPL’d, by Julian Seward et al. This will involve interfacing with md/ mesoscale engines such as LAMMPS, Gromacs. =108347= Memcheck, a memory error detector I also compiled the stable version and ran the same input deck with valgrind on my Linux box and it comes out clean as well (this is with 4 MPI tasks so valgrind is run 4 times)