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Molecular Dynamics

LAMMPS Patch Release 14 December 2021

December 14, 2021
10 min read
blog-LAMMPS-patch_14Dec2021.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 27 October 2021 patch release:

  • Update bundled copy of the Kokkos library to version 3.5.0 (Stan Moore, SNL and the Kokkos developers) PR #3019, PR #3053
  • Allow GPU package pair styles to be used with newton_pair on (Trung Nguyen, Northwestern) PR #2867
  • New update to delete_atoms porosity so that atoms can now be selected by region and group (Steve Plimpton, SNL) PR #2984
  • New pair style sw/mod providing an empirically modified Stillinger-Weber potential suitable for compounds like MoS2 (Jin-Wu Jiang, Shanghai University, Wengen Ouyang, Wuhan University) PR #3041
  • New pair style nm/cut/split and bond style fene/nm for coarse grain polymer models (Joseph Dietz, Robert Hoy, USF) PR #2958
  • Support for binary native dump files for read_dump and rerun (Lixin Sun, Harvard) PR #3054, PR #3059
  • Update included fmtlib sources to version 8.0.1 (Richard Berger and Axel Kohlmeyer, Temple U) PR #2809
  • Refactoring of access to lists of computes, fixes and regions that do not require access to internal data structures (Axel Kohlmeyer, Temple U) PR #3001
  • Refactoring of data file section reading and writing for fixes for more consistency and simpler, more intuitive input (Axel Kohlmeyer, Temple U) PR #3012
  • Updated singularity container definition files for building LAMMPS (Richard Berger, Temple U) PR #3043
  • Added labels "slow" and "unstable" to some unit tests run with ctest so they can be easily excluded (Richard Berger, Temple U) PR #3033
  • Improved support for multi-configuration builds (required on Windows) and passing settings to external projects (Axel Kohlmeyer, Temple U) PR #2940
  • Many small bug fixes, minor code improvements, and coding style, build system, documentation, formatting updates (multiple authors) PR #3011, PR #3013, PR #3014, PR #3015 , PR #3017, PR #3020, PR #3027, PR #3032, PR #3034, PR #3040, PR #3044, PR #3049, PR #3055, PR #3056, PR #3058

Backward compatibility notices:

  • delete_atoms porosity requires a group as an additional argument
  • The CC.Lebedeva interlayer potential file has been updated. It now uses by default parameters for "normal" conditions. The previous default parameters are tuned for high-pressure conditions and available when using "C1" instead of "C" as element.

    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_14Dec2021.jpg
    Molecular Dynamics

    LAMMPS Patch Release 14 December 2021

    December 14, 2021 10 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 27 October 2021 patch release:

    • Update bundled copy of the Kokkos library to version 3.5.0 (Stan Moore, SNL and the Kokkos developers) PR #3019, PR #3053
    • Allow GPU package pair styles to be used with newton_pair on (Trung Nguyen, Northwestern) PR #2867
    • New update to delete_atoms porosity so that atoms can now be selected by region and group (Steve Plimpton, SNL) PR #2984
    • New pair style sw/mod providing an empirically modified Stillinger-Weber potential suitable for compounds like MoS2 (Jin-Wu Jiang, Shanghai University, Wengen Ouyang, Wuhan University) PR #3041
    • New pair style nm/cut/split and bond style fene/nm for coarse grain polymer models (Joseph Dietz, Robert Hoy, USF) PR #2958
    • Support for binary native dump files for read_dump and rerun (Lixin Sun, Harvard) PR #3054, PR #3059
    • Update included fmtlib sources to version 8.0.1 (Richard Berger and Axel Kohlmeyer, Temple U) PR #2809
    • Refactoring of access to lists of computes, fixes and regions that do not require access to internal data structures (Axel Kohlmeyer, Temple U) PR #3001
    • Refactoring of data file section reading and writing for fixes for more consistency and simpler, more intuitive input (Axel Kohlmeyer, Temple U) PR #3012
    • Updated singularity container definition files for building LAMMPS (Richard Berger, Temple U) PR #3043
    • Added labels "slow" and "unstable" to some unit tests run with ctest so they can be easily excluded (Richard Berger, Temple U) PR #3033
    • Improved support for multi-configuration builds (required on Windows) and passing settings to external projects (Axel Kohlmeyer, Temple U) PR #2940
    • Many small bug fixes, minor code improvements, and coding style, build system, documentation, formatting updates (multiple authors) PR #3011, PR #3013, PR #3014, PR #3015 , PR #3017, PR #3020, PR #3027, PR #3032, PR #3034, PR #3040, PR #3044, PR #3049, PR #3055, PR #3056, PR #3058

    Backward compatibility notices:

    • delete_atoms porosity requires a group as an additional argument
    • The CC.Lebedeva interlayer potential file has been updated. It now uses by default parameters for "normal" conditions. The previous default parameters are tuned for high-pressure conditions and available when using "C1" instead of "C" as element.

      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