Molecular Dynamics
LAMMPS Patch Release 4 Feb 2020
February 3, 2020
5 min read
LAMMPS Patch Release Overview
Changes since the patch release 24 January 2020:
- Improved version of the FIRE minimizer option with better convergence and more options to adapt its behavior (Julien Guénolé, RWTH Aachen and Erik Bitzek, FAU Erlangen-Nuernberg) PR #1052
- Update Colvars library to version 2020-01-27 (Giacomo Fiorin and multiple Contributors to the Colvars project) PR #1859
- new SNAP potential parameter files for single element systems containing Cu, Ge, Li, Mo, Ni, or Si (Yunxing Zuo, UCSD) PR #1866
- Support threaded FFTs with MKL and refactoring of FFT support in KOKKOS (Axel Kohlmeyer, Temple U, and Stan Moore, SNL) PR #1858
- remove all legacy documentation sources. From now on writing reStructuredText is the only option. The txt2rst tool remains available, though. (Axel Kohlmeyer, Temple U), PR #1855
- add support to run NWChem along with LAMMPS in client/server mode (Jeff Boschen, Iowa State) PR #1703
- various small changes, bugfixes, and tweaks (multiple authors), PR #1857, PR #1860
- cleanup of the ReStructuredText source for the manual, convert more .tex file to embedded math, and corrections for issues due to inconsistencies in the conversion from the original txt2html markup or due to undetected errors in the original txt2html sources. (Axel Kohlmeyer, Temple U), PR #1861, PR #1864, PR #1867
Backward compatibility notice:
- the FIRE minimizer (
min_style fire) has been replaced with an improved version. The original implementation remains available asfire/old.
This release has 2 assets:
- Source code (zip)
- Source code (tar.gz)
Visit the release page to download them.
About LAMMPS
LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator) is an open-source molecular dynamics simulator written in C++ from Sandia National Laboratories and is designed for parallel machines. LAMMPS models an ensemble of particles in a liquid, solid or gaseous state. It can model atomic polymeric, biological, metallic, or mesoscale systems using a variety of force fields and boundary conditions and is easily extensible.
Molecular Dynamics
LAMMPS Patch Release 4 Feb 2020
February 3, 20205 min read
LAMMPS Patch Release Overview
Changes since the patch release 24 January 2020:
- Improved version of the FIRE minimizer option with better convergence and more options to adapt its behavior (Julien Guénolé, RWTH Aachen and Erik Bitzek, FAU Erlangen-Nuernberg) PR #1052
- Update Colvars library to version 2020-01-27 (Giacomo Fiorin and multiple Contributors to the Colvars project) PR #1859
- new SNAP potential parameter files for single element systems containing Cu, Ge, Li, Mo, Ni, or Si (Yunxing Zuo, UCSD) PR #1866
- Support threaded FFTs with MKL and refactoring of FFT support in KOKKOS (Axel Kohlmeyer, Temple U, and Stan Moore, SNL) PR #1858
- remove all legacy documentation sources. From now on writing reStructuredText is the only option. The txt2rst tool remains available, though. (Axel Kohlmeyer, Temple U), PR #1855
- add support to run NWChem along with LAMMPS in client/server mode (Jeff Boschen, Iowa State) PR #1703
- various small changes, bugfixes, and tweaks (multiple authors), PR #1857, PR #1860
- cleanup of the ReStructuredText source for the manual, convert more .tex file to embedded math, and corrections for issues due to inconsistencies in the conversion from the original txt2html markup or due to undetected errors in the original txt2html sources. (Axel Kohlmeyer, Temple U), PR #1861, PR #1864, PR #1867
Backward compatibility notice:
- the FIRE minimizer (
min_style fire) has been replaced with an improved version. The original implementation remains available asfire/old.
This release has 2 assets:
- Source code (zip)
- Source code (tar.gz)
Visit the release page to download them.
About LAMMPS
LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator) is an open-source molecular dynamics simulator written in C++ from Sandia National Laboratories and is designed for parallel machines. LAMMPS models an ensemble of particles in a liquid, solid or gaseous state. It can model atomic polymeric, biological, metallic, or mesoscale systems using a variety of force fields and boundary conditions and is easily extensible.
