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Molecular Dynamics

LAMMPS Patch Release 20 September 2021

September 20, 2021
5 min read
lammps-update-20-sept.png

LAMMPS Patch Release Overview

What is LAMMPS used for?

LAMMPS is a classical molecular dynamics (MD) code that models ensembles of particles in a liquid, solid, or gaseous state. It can model atomic, polymeric, biological, solid-state (metals, ceramics, oxides), granular, coarse-grained, or macroscopic systems using a variety of interatomic potentials (force fields) and boundary conditions. It can model 2D or 3D systems with only a few particles up to millions or billions.

LAMMPS can run on single processor laptops or desktops, but is designed for parallel computers using message-passing techniques and a spatial-decomposition of the simulation domain. This includes shared-memory boxes and distributed-memory clusters and supercomputers. Many of its models have versions that provide accelerated performance on CPUs, GPUs, and Intel Xeon Phis. The code is designed to be easy to modify or extend with new functionality.



Interested in getting faster results?
Learn more about LAMMPS Certified GPU Workstations and Servers starting at $4,300


Changes since the 31 August 2021 patch release:

  • Updates and additions to the programmer guide section of the manual. Specifically, updated guidelines and information for contributing code to LAMMPS (Axel Kohlmeyer, Temple U) PR #2927
  • Add new command line flag -skiprun testing input files for syntax error as this will skip main loops in run, minimize and similar commands PR #2919
  • Avoid crashes when loading modules like NumPy multiple times into deleted/cleared LAMMPS instances. For that Py_Finalize() needs to be treated like MPI_Finalize() and thus called from main.cpp or a wrapper function in the library interface (Axel Kohlmeyer and Richard Berger, Temple U) PR #2923
  • Many small bug fixes, minor code improvements, and coding style, build system, documentation, formatting updates (multiple authors) PR #2919, PR #2924, PR #2925, PR #2929, PR #2935, PR #2939, PR #2941

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) a classical molecular dynamics simulation code designed to run efficiently on parallel computers. It was developed at Sandia National Laboratories, a US Department of Energy facility, with funding from the DOE. It is an open-source code, distributed freely under the terms of the GNU Public License (GPL).


Have any questions about LAMMPS or other applications for molecular dynamics? Contact Exxact Today

Free Resources

Browse our whitepapers, e-books, case studies, and reference architecture.

Explore
lammps-update-20-sept.png
Molecular Dynamics

LAMMPS Patch Release 20 September 2021

September 20, 2021 5 min read

LAMMPS Patch Release Overview

What is LAMMPS used for?

LAMMPS is a classical molecular dynamics (MD) code that models ensembles of particles in a liquid, solid, or gaseous state. It can model atomic, polymeric, biological, solid-state (metals, ceramics, oxides), granular, coarse-grained, or macroscopic systems using a variety of interatomic potentials (force fields) and boundary conditions. It can model 2D or 3D systems with only a few particles up to millions or billions.

LAMMPS can run on single processor laptops or desktops, but is designed for parallel computers using message-passing techniques and a spatial-decomposition of the simulation domain. This includes shared-memory boxes and distributed-memory clusters and supercomputers. Many of its models have versions that provide accelerated performance on CPUs, GPUs, and Intel Xeon Phis. The code is designed to be easy to modify or extend with new functionality.



Interested in getting faster results?
Learn more about LAMMPS Certified GPU Workstations and Servers starting at $4,300


Changes since the 31 August 2021 patch release:

  • Updates and additions to the programmer guide section of the manual. Specifically, updated guidelines and information for contributing code to LAMMPS (Axel Kohlmeyer, Temple U) PR #2927
  • Add new command line flag -skiprun testing input files for syntax error as this will skip main loops in run, minimize and similar commands PR #2919
  • Avoid crashes when loading modules like NumPy multiple times into deleted/cleared LAMMPS instances. For that Py_Finalize() needs to be treated like MPI_Finalize() and thus called from main.cpp or a wrapper function in the library interface (Axel Kohlmeyer and Richard Berger, Temple U) PR #2923
  • Many small bug fixes, minor code improvements, and coding style, build system, documentation, formatting updates (multiple authors) PR #2919, PR #2924, PR #2925, PR #2929, PR #2935, PR #2939, PR #2941

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) a classical molecular dynamics simulation code designed to run efficiently on parallel computers. It was developed at Sandia National Laboratories, a US Department of Energy facility, with funding from the DOE. It is an open-source code, distributed freely under the terms of the GNU Public License (GPL).


Have any questions about LAMMPS or other applications for molecular dynamics? Contact Exxact Today

Free Resources

Browse our whitepapers, e-books, case studies, and reference architecture.

Explore