Molecular Dynamics

LAMMPS Patch Release 18 June 2019

June 20, 2019
9 min read
LAMMPS-patch-18Jun_2019.jpg

New LAMMPS Update

Changes since patch release 5 June 2019:

  • using PLUMED to compute committor with LAMMPS, PR #1516, Gareth Tribello, Queen's U Belfast)
  • correctly support hybrid pair styles with computes from the USER-TALLY package, PR #1513 (Axel Kohlmeyer)
  • performance and reduced memory consumption improvements for pair style snap and related tools, PR #1507 (Aidan Thompson, SNL)
  • added logfreq3() function for another variant of generating logarithmic spaced output, PR #1476(Vishnu V. Krishnan, Tata Institute of Fundamental Research)
  • add support for building neighbor lists on the GPU with hybrid pair styles containing some '/gpu' styles, PR #1430 (Trung Nguyen, Northwestern U)
  • add PPPM and Ewald solvers for electric dipoles and spins, PR #1469 (Stan Moore & Julien Tranchida, SNL)
  • use memmove() instead of memcpy() in some cases where both pointers may be overlapping or identical, PR #1485 (Adrian Diaz, UFL)
  • update syntax file and installation instructions for vim, PR #1501 (Vishnu V. Krishnan, Tata Institute of Fundamental Research)
  • refactoring of CMake configuration to reduce the size of the master CMakeLists.txt file, PR #1502 (Richard Berger, Temple U)
  • optimizations for qeq/reax with KOKKOS on CUDA, PR #1496 (Kamesh Arumugam, NVIDIA)
  • add full support for use in hybrid pair styles to pair style extep, PR #1494 (Michał Kański, Jagiellonian U)
  • improve warning messages for fix bond/react, PR #1517, (Jake Gissinger, Colorado U, Bolder)
  • optimizations of KOKKOS styles for small systems, PR #1422 (Stan Moore, SNL)
  • turn off optimization for functions that build "style factories", also turns of variable tracking for GCC 4.4 and later, PR #1492 (Axel Kohlmeyer)
  • teach cmake to check for immintrin.h, which is required for USER-INTEL (and thus makes it x86-only), PR #1497 (Christoph Junghans LANL)
  • advance message about taking some time to gather package information, so that it does get printed before any time consuming i/o happens, PR #1492 (Axel Kohlmeyer)
  • bugfix in variable expansion where new/delete was mixed with malloc()/free(), PR #1504 (Axel Kohlmeyer)
  • update to info variable command to support "internal" style variables, PR #1504 (Axel Kohlmeyer)
  • small MPI bugfix in bond style table, PR #1506 (Sam Niblett, LBNL)
  • sanitize settings for Kspace meshes consistently, PR #1492 (Axel Kohlmeyer)
  • documentation typesetting improvements, PR #1492 (Axel Kohlmeyer)
  • improve support for Ninja build tool, PR #1518 (Axel Kohlmeyer)
  • workaround for ICE with GCC 4.8, PR #1518 (Stan Moore)
  • flag computes in USER-TALLY package as not compatible with dynamic groups, PR #1518 (Axel Kohlmeyer)

Backward compatibility notice:
-SNAP param files that contain the diagonalstyle keyword will generate an error. Solution is to remove the diagonalstyle keyword.

Exxact LAMMPS Workstations and Servers

At Exxact Corporation, we offer fully customizable workstations and servers designed to accelerate your research with LAMMPS. Our powerful systems are fully turnkey and powered by the latest NVIDIA GPUs (RTX 2080 Ti, RTX 2080, and more). To learn more, visit our website here!

Topics

LAMMPS-patch-18Jun_2019.jpg
Molecular Dynamics

LAMMPS Patch Release 18 June 2019

June 20, 20199 min read

New LAMMPS Update

Changes since patch release 5 June 2019:

  • using PLUMED to compute committor with LAMMPS, PR #1516, Gareth Tribello, Queen's U Belfast)
  • correctly support hybrid pair styles with computes from the USER-TALLY package, PR #1513 (Axel Kohlmeyer)
  • performance and reduced memory consumption improvements for pair style snap and related tools, PR #1507 (Aidan Thompson, SNL)
  • added logfreq3() function for another variant of generating logarithmic spaced output, PR #1476(Vishnu V. Krishnan, Tata Institute of Fundamental Research)
  • add support for building neighbor lists on the GPU with hybrid pair styles containing some '/gpu' styles, PR #1430 (Trung Nguyen, Northwestern U)
  • add PPPM and Ewald solvers for electric dipoles and spins, PR #1469 (Stan Moore & Julien Tranchida, SNL)
  • use memmove() instead of memcpy() in some cases where both pointers may be overlapping or identical, PR #1485 (Adrian Diaz, UFL)
  • update syntax file and installation instructions for vim, PR #1501 (Vishnu V. Krishnan, Tata Institute of Fundamental Research)
  • refactoring of CMake configuration to reduce the size of the master CMakeLists.txt file, PR #1502 (Richard Berger, Temple U)
  • optimizations for qeq/reax with KOKKOS on CUDA, PR #1496 (Kamesh Arumugam, NVIDIA)
  • add full support for use in hybrid pair styles to pair style extep, PR #1494 (Michał Kański, Jagiellonian U)
  • improve warning messages for fix bond/react, PR #1517, (Jake Gissinger, Colorado U, Bolder)
  • optimizations of KOKKOS styles for small systems, PR #1422 (Stan Moore, SNL)
  • turn off optimization for functions that build "style factories", also turns of variable tracking for GCC 4.4 and later, PR #1492 (Axel Kohlmeyer)
  • teach cmake to check for immintrin.h, which is required for USER-INTEL (and thus makes it x86-only), PR #1497 (Christoph Junghans LANL)
  • advance message about taking some time to gather package information, so that it does get printed before any time consuming i/o happens, PR #1492 (Axel Kohlmeyer)
  • bugfix in variable expansion where new/delete was mixed with malloc()/free(), PR #1504 (Axel Kohlmeyer)
  • update to info variable command to support "internal" style variables, PR #1504 (Axel Kohlmeyer)
  • small MPI bugfix in bond style table, PR #1506 (Sam Niblett, LBNL)
  • sanitize settings for Kspace meshes consistently, PR #1492 (Axel Kohlmeyer)
  • documentation typesetting improvements, PR #1492 (Axel Kohlmeyer)
  • improve support for Ninja build tool, PR #1518 (Axel Kohlmeyer)
  • workaround for ICE with GCC 4.8, PR #1518 (Stan Moore)
  • flag computes in USER-TALLY package as not compatible with dynamic groups, PR #1518 (Axel Kohlmeyer)

Backward compatibility notice:
-SNAP param files that contain the diagonalstyle keyword will generate an error. Solution is to remove the diagonalstyle keyword.

Exxact LAMMPS Workstations and Servers

At Exxact Corporation, we offer fully customizable workstations and servers designed to accelerate your research with LAMMPS. Our powerful systems are fully turnkey and powered by the latest NVIDIA GPUs (RTX 2080 Ti, RTX 2080, and more). To learn more, visit our website here!

Topics