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Molecular Dynamics

LAMMPS Patch Release 28 July 2021

July 28, 2021
11 min read
blog-LAMMPS-patch_28Jul2021.jpg

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 2 July 2021 patch release:

  • Completion of the package reorganization started in the 2 July 2021 release (Axel Kohlmeyer, Temple U) PR #2829
  • Significant refactor of the REAXFF package and some updates to the QEQ package and corresponding code in the OPENMP and KOKKOS packages to have it better aligned with LAMMPS coding conventions, remove obsolete and dead code and implement missing features like support for compute stress/atom in the OpenMP version of the reaxff pair style. (Axel Kohlmeyer, Temple U, Aidan Thompson, SNL) PR #2708
  • New fix pair/tracker and pair style tracker to track properties of pair interactions (Joel Clemmer, SNL) PR #2788
  • New lammps_gather_bonds() function in the C library interface and corresponding Python module wrappers (Axel Kohlmeyer, Temple U, and Robert Meißner, TU Hamburg) PR #2850
  • Updates to the CG-DNA package including a new atom style to address issues with tracking contact pairs (Oliver Henrich, Strathclyde U) PR #2827 and PR #2835
  • Updates to the INTEL package to better support the new LLVM based Intel compilers and transition to use OpenMP pragmas for SIMD (Mike Brown, Intel) PR #2842 and PR #2849
  • Add support for atom_modify map hash in the KOKKOS package (Stan Moore, SNL) PR #2815
  • Updates to the C library interface and Python module to support all fix external functionality and make those behave more consistently, also document the calls (Axel Kohlmeyer, Temple U) PR #2837
  • A new compute for the TALLY package to measure virial heat flow from one group of atoms to another (Donatas Surblys, Tohoku U) PR #2841
  • Address issues and inconsistent behavior when using pair_modify nofdotr and compute stress/atom for pair styles in the MANYBODY and OPENMP packages. Add functionality to the unit tests to check for consistency in energy and global pressure (Axel Kohlmeyer, Temple U) PR #2736
  • Various small bug fixes, coding style, build system, documentation and formatting updates (multiple authors) PR #2823, PR #2826, PR #2824, PR #2828, PR #2830, PR #2831, PR #2832, PR #2833, PR #2836, PR #2838, PR #2839, PR #2844, PR #2848, PR #2853, PR #2854, #2855

Backward compatibility notices:

  • This patch release completes the package reorganization from the 2 July 2021 release. The USER-MISC package has been removed and its contents distributed to existing packages or one of the new packages INTERLAYER, ORIENT, EXTRA-COMPUTE, EXTRA-DUMP, EXTRA-FIX, EXTRA-MOLECULE, EXTRA-PAIR. Also some styles from MISC, MOLECULE and the src folder have been moved to more suitable packages. In case you are missing a style in your executable, LAMMPS should report which package contains the missing style and needs to be added.
  • Some semantics of the fix external support functions to set global energy and virial have been changed to be more consistent.

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
blog-LAMMPS-patch_28Jul2021.jpg
Molecular Dynamics

LAMMPS Patch Release 28 July 2021

July 28, 2021 11 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 2 July 2021 patch release:

  • Completion of the package reorganization started in the 2 July 2021 release (Axel Kohlmeyer, Temple U) PR #2829
  • Significant refactor of the REAXFF package and some updates to the QEQ package and corresponding code in the OPENMP and KOKKOS packages to have it better aligned with LAMMPS coding conventions, remove obsolete and dead code and implement missing features like support for compute stress/atom in the OpenMP version of the reaxff pair style. (Axel Kohlmeyer, Temple U, Aidan Thompson, SNL) PR #2708
  • New fix pair/tracker and pair style tracker to track properties of pair interactions (Joel Clemmer, SNL) PR #2788
  • New lammps_gather_bonds() function in the C library interface and corresponding Python module wrappers (Axel Kohlmeyer, Temple U, and Robert Meißner, TU Hamburg) PR #2850
  • Updates to the CG-DNA package including a new atom style to address issues with tracking contact pairs (Oliver Henrich, Strathclyde U) PR #2827 and PR #2835
  • Updates to the INTEL package to better support the new LLVM based Intel compilers and transition to use OpenMP pragmas for SIMD (Mike Brown, Intel) PR #2842 and PR #2849
  • Add support for atom_modify map hash in the KOKKOS package (Stan Moore, SNL) PR #2815
  • Updates to the C library interface and Python module to support all fix external functionality and make those behave more consistently, also document the calls (Axel Kohlmeyer, Temple U) PR #2837
  • A new compute for the TALLY package to measure virial heat flow from one group of atoms to another (Donatas Surblys, Tohoku U) PR #2841
  • Address issues and inconsistent behavior when using pair_modify nofdotr and compute stress/atom for pair styles in the MANYBODY and OPENMP packages. Add functionality to the unit tests to check for consistency in energy and global pressure (Axel Kohlmeyer, Temple U) PR #2736
  • Various small bug fixes, coding style, build system, documentation and formatting updates (multiple authors) PR #2823, PR #2826, PR #2824, PR #2828, PR #2830, PR #2831, PR #2832, PR #2833, PR #2836, PR #2838, PR #2839, PR #2844, PR #2848, PR #2853, PR #2854, #2855

Backward compatibility notices:

  • This patch release completes the package reorganization from the 2 July 2021 release. The USER-MISC package has been removed and its contents distributed to existing packages or one of the new packages INTERLAYER, ORIENT, EXTRA-COMPUTE, EXTRA-DUMP, EXTRA-FIX, EXTRA-MOLECULE, EXTRA-PAIR. Also some styles from MISC, MOLECULE and the src folder have been moved to more suitable packages. In case you are missing a style in your executable, LAMMPS should report which package contains the missing style and needs to be added.
  • Some semantics of the fix external support functions to set global energy and virial have been changed to be more consistent.

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