Molecular Dynamics
LAMMPS Patch Release 28 February 2019
March 1, 2019
4 min read
LAMMPS is a highly flexible, highly scalable software suite for molecular dynamics developed by Sandia National Laboratories. Listed below is their newest patch release, as of February 28, 2019.
New LAMMPS Patch Release Update
Changes since patch release 8 February 2019:
- Update of the KIM package to use KIM-API v2.0: PR #1011 and PR #1351 (Ryan Elliot, UMN)
- Update to USER-PTM package. examples added, license info updated, documentation updates: #1339 (Peter Larsen, MIT)
- New USER-ADIOS package to provide Exascale compatible I/O support for dump files through the ADIOS v2.x library: PR #1317 (Norbert Podhorszki, ORNL)
- New dynamical_matrix command added to the USER-PHONON package, that computes the dynamical matrix from finite differences: PR #1314 (Charles Sievers, UC Davis)
- Added consistency checks when reading data files containing "bonus" data like ellipsoids, lines, triangles or bodies: PR #1340 (Axel Kohlmeyer, Temple U)
- re-introduction of the create_atoms optimization for small regions in large boxes. this time hopefully without bug: PR #1348 (Axel Kohlmeyer, Temple U)
- Handle .dylib extensions in LAMMPS python module installation, as it would happen when compiling with CMake on MacOSX. PR #1315 (Jan Janssen, MPIE Duesseldorf)
- Bugfix for lammps_scatter_atoms_subset() in library interface for integer data. PR #1344 (Eugen Rožić, UCL)
- PDF version of the manual is now created via Sphinx and pdflatex. PR #1320 (Evgenii Fetisov, PNNL)
- Better detection of changes to style headers requiring a re-run of cmake. PR #1341 (Richard Berger, Temple U)
- Correct the energy tally for fix langevin with zero yes. PR #1335 (Donatas Surblys, Tohoku U)
- Add library of utility functions to simplify and abstract repeated operations. PR #1272. bugfix for compute reduce introduced by PR #1272: PR
- various small changes and bugfixes. Fixes issues #1346, #1337, add detection of OpenMP version support to info and help message. Document script to change OpenMP default clause from none to shared (needed by GCC 9.x and later). minor corrections to documentation. PR #1331 and PR #1347 (Axel Kohlmeyer, Temple U)
- bugfix for reading data files with shrinkwrap boundary conditions and tiled communication: PR #1325 (Adrian Diaz, UFL).
- C++ standard compliance fixes and update to bond forming reaction behavior in fix bond/react: PR #1332 and PR #1333 (Jacob Gissinger, U Colorado)
Backward compatibility notices:
- the syntax for pair style kim is changed with the update to KIM API v2.0
- the behavior of fix bond/react is changed as to which bond is formed among multiple candidates
Exxact Lamps 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, V100, and more). To learn more, visit our website here!
Molecular Dynamics
LAMMPS Patch Release 28 February 2019
March 1, 20194 min read
LAMMPS is a highly flexible, highly scalable software suite for molecular dynamics developed by Sandia National Laboratories. Listed below is their newest patch release, as of February 28, 2019.
New LAMMPS Patch Release Update
Changes since patch release 8 February 2019:
- Update of the KIM package to use KIM-API v2.0: PR #1011 and PR #1351 (Ryan Elliot, UMN)
- Update to USER-PTM package. examples added, license info updated, documentation updates: #1339 (Peter Larsen, MIT)
- New USER-ADIOS package to provide Exascale compatible I/O support for dump files through the ADIOS v2.x library: PR #1317 (Norbert Podhorszki, ORNL)
- New dynamical_matrix command added to the USER-PHONON package, that computes the dynamical matrix from finite differences: PR #1314 (Charles Sievers, UC Davis)
- Added consistency checks when reading data files containing "bonus" data like ellipsoids, lines, triangles or bodies: PR #1340 (Axel Kohlmeyer, Temple U)
- re-introduction of the create_atoms optimization for small regions in large boxes. this time hopefully without bug: PR #1348 (Axel Kohlmeyer, Temple U)
- Handle .dylib extensions in LAMMPS python module installation, as it would happen when compiling with CMake on MacOSX. PR #1315 (Jan Janssen, MPIE Duesseldorf)
- Bugfix for lammps_scatter_atoms_subset() in library interface for integer data. PR #1344 (Eugen Rožić, UCL)
- PDF version of the manual is now created via Sphinx and pdflatex. PR #1320 (Evgenii Fetisov, PNNL)
- Better detection of changes to style headers requiring a re-run of cmake. PR #1341 (Richard Berger, Temple U)
- Correct the energy tally for fix langevin with zero yes. PR #1335 (Donatas Surblys, Tohoku U)
- Add library of utility functions to simplify and abstract repeated operations. PR #1272. bugfix for compute reduce introduced by PR #1272: PR
- various small changes and bugfixes. Fixes issues #1346, #1337, add detection of OpenMP version support to info and help message. Document script to change OpenMP default clause from none to shared (needed by GCC 9.x and later). minor corrections to documentation. PR #1331 and PR #1347 (Axel Kohlmeyer, Temple U)
- bugfix for reading data files with shrinkwrap boundary conditions and tiled communication: PR #1325 (Adrian Diaz, UFL).
- C++ standard compliance fixes and update to bond forming reaction behavior in fix bond/react: PR #1332 and PR #1333 (Jacob Gissinger, U Colorado)
Backward compatibility notices:
- the syntax for pair style kim is changed with the update to KIM API v2.0
- the behavior of fix bond/react is changed as to which bond is formed among multiple candidates
Exxact Lamps 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, V100, and more). To learn more, visit our website here!
