lammps

Notable new features in this release are:

• many small bugfixes and small cleanups
• improved formatting of the PDF manual. corrected links in USER-ATC documentation
• improved performance when setting up simulations with a large number of MPI ranks
• new USER-UEF package for simulating extensional flow
• new USER-MOFF package with metal oxide force field
• new LATTE package for coupling to LATTE tight-binding code
• new USER-MESO package
• new registry-dependent inter-layer potentials for graphitic and equivalent systems
• important bugfix for reax/c and its accelerated version for specific systems like BaTiO3
• updates for KOKKOS, KIM, USER-INTEL, USER-COLVARS, USER-CGDNA, USER-REAXC, and USER-OMP packages
• dump style xdr made independent of deprecated RPC header files
• consistency check on atom IDs for bonds/angles/dihedrals/impropers. No definition may contain the same atom ID twice.
• improved error messages when using variables
• new ExTeP and UFM pair styles, new Gromos bond style
• performance improvement for certain manybody GPU styles through a short range neighbor list
• new temper/npt command

Notable new features in this release are:

• refactoring of the neighbor list construction to be more modular and extensible from packages. active neighbor list modules are reported in the output
• updates, performance improvements and new styles for the KOKKOS and USER-INTEL packages
• bugfixes and refactoring of parts of AIREBO and AIREBO-M addressing some of the occasionally observed instabilities with the LAMMPS implementation
• new interface to Multi-Scale Coarse-Graining tools of the Voth group via new MSCG package with fix mscg
• new pair styles lj/charmmfsw/coul/charmmfsh and lj/charmmfsw/coul/long and dihedral style charmmfsh for improved compatibility with the CHARMM code using recent versions of the CHARMM force field
• several new styles in the USER-MISC package
• improved compatibility with Python 3 (now only the PYTHON package is still Python 2 only), improvements to PyLammps and its documentation
• various updates and performance improvements for USER-DPD package
• updates and bugfixes to USER-COLVARS
• new package USER-CGDNA for coarse grained DNA simulations
• new support for generalized replica exchange (gREM) via temper/grem and fix grem commands
• support for treating spherical particles as 2d discs
• improvements for load balancing via recursive bisectioning
• new SNAP potential for tungsten and tungsten/helium systems
• updated version of the bundled moltemplate tool
• updated tutorial for submitting additions and changes to LAMMPS via GitHub
• improvements to the documentation build tools
• ambiguous hyperlinks in documentation are made unique
• spellchecked documentation and comments
• removed the obsolete xmovie software
• many little cleanups, bug fixes and removal of dead or obsolete code, including in the tools folder

Notable new features in this release are:

• fixed several problems with KOKKOS styles that didn't make it into the 5 Nov 2016 release
• new pair styles: agni, tersoff/mod/c, born/coul/dsf, born/coul/dsf/cs, vashishta/kk
• some improvements for compilation with Intel compilers and for the USER-INTEL package.
• lmp_<machine> -h will use a pager if used on the console
• default pointer initialization for many fix and compute styles to better recover from crashes in the library interface

Notable new features in this release are:

• Enhanced syntax for many commands to allow multiple selected values from a compute or fix vector, or multiple columns from a compute or fix array, to be specified with a single argument, using a wildcard asterisk syntax
• New fix controller providing a control loop feedback mechanism known as a proportional-integral-derivative (PID) controller
• New fix flow/gauss command which uses Gaussian Dynamics (GD) to model fulid flow through pores, pipes, and channels
• Additions to the KOKKOS package: pppm/kk, fix reaxc/species/kk, many performance enhancements for several manybody styles
• Performance enhancements for manybody styles sw, tersoff, vashishta through dual neighbor lists and tabulation (vashishta only).
• Added weight factors for improved loadbalancing that can be assigned or determined in a number of ways
• Added fix cmap to include CMAP corrections for CHARMM force field calculations of proteins
• Restrictions for PRD and NEB lifted
• Added fix gran/region which allows to use regions as boundaries on granular particles
• Support for energy conserving DPD in USER-DPD
• New package USER-NC-DUMP providing portable NetCDF format dumps following the Amber conventions with a few additions
• Added a fix halt command which allows for checking a condition every N steps to halt a running simulation
• Support for generating the LAMMPS manual in ePUB format for e-book readers
• Many corrections for broken references, typos and formatting issues in the manual
• Many bugfixes and corrections from user reports and various code analysis tools.

Notable new features in this release are:

• Enhanced syntax for many commands to allow multiple selected values from a compute or fix vector, or multiple columns from a compute or fix array, to be specified with a single argument, using a wildcard asterisk syntax
• New fix controller providing a control loop feedback mechanism known as a proportional-integral-derivative (PID) controller
• New fix flow/gauss command which uses Gaussian Dynamics (GD) to model fulid flow through pores, pipes, and channels
• Additions to the KOKKOS package: pppm/kk, fix reaxc/species/kk, many performance enhancements for several manybody styles
• Performance enhancements for manybody styles sw, tersoff, vashishta through dual neighbor lists and tabulation (vashishta only).
• Added weight factors for improved loadbalancing that can be assigned or determined in a number of ways
• Added fix cmap to include CMAP corrections for CHARMM force field calculations of proteins
• Restrictions for PRD and NEB lifted
• Added fix gran/region which allows to use regions as boundaries on granular particles
• Support for energy conserving DPD in USER-DPD
• New package USER-NC-DUMP providing portable NetCDF format dumps following the Amber conventions with a few additions
• Added a fix halt command which allows for checking a condition every N steps to halt a running simulation
• Support for generating the LAMMPS manual in ePUB format for e-book readers
• Many corrections for broken references, typos and formatting issues in the manual
• Many bugfixes and corrections from user reports and various code analysis tools.

Notable new features in this release are:

• KOKKOS version of pair style reax/c
• Deprecated USER-CUDA package is removed
• Deprecated fix ave/spatial command is removed
• Support for reactive models added to USER-DPD
• Support for selecting r-RESPA level for fixes that support it
• Long Range Thread mode integrator with the USER-INTEL package
• Gaussian distribution option to the fix deposit command.
• New dihderal_style spherical command
• New fix orient/bcc command
• New fix spring/chunk command
• New fix ehex command as alternative to fix heat with better energy conservation
• Dullweber-Leimkuhler-McLachlan (DLM) integration method for n*/sphere integrators.
• Timer timeout option to stop simulations after a given time
• The lammps python module is Python 3 compatible
• Upgrades to USER-DPD, USER-INTEL, GPU, USER-QMMM, and USER-COLVARS packages
• Many small bugfixes and other improvements and corrections

Notable new features in this release are:

• new USER-MANIFOLD package which allows particles to move while constrained to a manifold (2d surface)
• tools and configuration files to build the online html documentation are included
• new USER-VTK package which allows writing dump files directly in VTK format
• pair, bond, angle, dihedral and improper style "zero" for providing style related information without doing any force computation
• new vector style variables, which can contain global vectors as produced from several computes or fixes and that can be used as input to several computes and fixes for further post-processing. these variables work similar to equal and atom style variables
• documentation contains a tutorial for submitting contributed code to LAMMPS via pull requests on github
• much faster generation of makefile dependencies using a custom tool instead of the compiler.
• new pair styles airebo/morse and most/smooth/linear
• compute_bond, compute_angle, compute_dihedral, compute_improper for accessing substyle energy contributions of the corresponding hybrid styles
• Many small bugfixes and other improvements and corrections

Notable new features in this release are:

• New USER-DPD package
• Several new bond, angle, dihedral and improper styles for USER-INTEL, optimized tersoff and buckingham styles for USER-INTEL
• An updated USER-SMTBQ package with support for parallel runs
• An updated USER-PHONON package with more examples
• Nose-Hoover integrators for atom style body
• Updated list of error messages and explanations, updated reference outputs for examples
• Many small bugfixes and other adjustments and corrections

Notable new features in this release are:

• refactored Timer class and new timer command, which controls the level of internal profiling. improved Timing output.
• new USER-MGPT, USER-SMTBQ, USER-TALLY, USER-H5MD, and COMPRESS packages
• several styles ported to KOKKOS
• the REAX package is marked obsolescent and will be removed soon
• vashishta manybody pair style
• fix ave/correlate/long for efficiently computing correlations with very long time windows
• some formatting updates to the sources and naming conventions for #include directives
• many small bugfixes, cleanups and updates to the code. Many of those detected by static code analysis

Notable new features in this release are

• New contributed USER-SMD package to support Smooth Mach Dynamics for liquids and solids.
• New contributed USER-DRUDE package for Drude oscillator based polarizability support (e.g. for CHARMM).
• New contributed USER-QTB package for modeling quantum nuclear effects in MD.
• New contributed USER-DIFFRACTION package for calculating virtual X-ray or electron diffraction images.
• Improvements and bugfixes for fix gcmc.
• Polymorphic manybody pair style.
• Support for different special_bond settings for different sub-styles in pair_style hybrid and hybrid/overlay.
• Support for using read_data multiple times in the same simulation.
  ...and - as usual - lots of updates and bugfixes to existing features.

Notable new features in this release are:

• support for python style variables and embedded python functions
• core-shell model
• improved SHAKE variant with RATTLE (fix rattle)
• "chunk" computes and fixes for improved on-the-fly analysis

In addition many bugfixes and small improvements.