5.14. Removed commands and packages

This page lists LAMMPS commands and packages that have been removed from the distribution and provides suggestions for alternatives or replacements. LAMMPS has special dummy styles implemented, that will stop LAMMPS and print a suitable error message in most cases, when a style/command is used that has been removed.

5.14.1. Fix ave/spatial and fix ave/spatial/sphere

The fixes ave/spatial and ave/spatial/sphere have been removed from LAMMPS since they were superseded by the more general and extensible “chunk infrastructure”. Here the system is partitioned in one of many possible ways through the compute chunk/atom command and then averaging is done using fix ave/chunk. Please refer to the chunk HOWTO section for an overview.

5.14.2. Reset_ids command

The reset_ids command has been renamed to reset_atom_ids.

5.14.3. MEAM package

The MEAM package in Fortran has been replaced by a C++ implementation. The code in the MEAM package is a translation of the Fortran code of MEAM into C++, which removes several restrictions (e.g. there can be multiple instances in hybrid pair styles) and allows for some optimizations leading to better performance. The pair style meam has the exact same syntax.

5.14.4. REAX package

The REAX package has been removed since it was superseded by the REAXFF package. The REAXFF package has been tested to yield equivalent results to the REAX package, offers better performance, supports OpenMP multi-threading via OPENMP, and GPU and threading parallelization through KOKKOS. The new pair styles are not syntax compatible with the removed reax pair style, so input files will have to be adapted.

5.14.5. USER-CUDA package

The USER-CUDA package had been removed, since it had been unmaintained for a long time and had known bugs and problems. Significant parts of the design were transferred to the KOKKOS package, which has similar performance characteristics on NVIDIA GPUs. Both, the KOKKOS and the GPU package are maintained and allow running LAMMPS with GPU acceleration.

5.14.6. restart2data tool

The functionality of the restart2data tool has been folded into the LAMMPS executable directly instead of having a separate tool. A combination of the commands read_restart and write_data can be used to the same effect. For added convenience this conversion can also be triggered by command line flags