65 lines
2.7 KiB
ReStructuredText
65 lines
2.7 KiB
ReStructuredText
Removed commands and packages
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=============================
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This page lists LAMMPS commands and packages that have been removed from
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the distribution and provides suggestions for alternatives or replacements.
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LAMMPS has special dummy styles implemented, that will stop LAMMPS and
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print a suitable error message in most cases, when a style/command is used
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that has been removed.
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Fix ave/spatial and fix ave/spatial/sphere
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------------------------------------------
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The fixes ave/spatial and ave/spatial/sphere have been removed from LAMMPS
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since they were superseded by the more general and extensible "chunk
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infrastructure". Here the system is partitioned in one of many possible
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ways through the :doc:`compute chunk/atom <compute_chunk_atom>` command
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and then averaging is done using :doc:`fix ave/chunk <fix_ave_chunk>`.
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Please refer to the :doc:`chunk HOWTO <Howto_chunk>` section for an overview.
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Reset_ids command
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-----------------
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The reset_ids command has been renamed to :doc:`reset_atom_ids <reset_atom_ids>`.
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MEAM package
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------------
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The MEAM package in Fortran has been replaced by a C++ implementation.
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The code in the :ref:`MEAM package <PKG-MEAM>` is a translation of the
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Fortran code of MEAM into C++, which removes several restrictions
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(e.g. there can be multiple instances in hybrid pair styles) and allows
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for some optimizations leading to better performance. The pair style
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:doc:`meam <pair_meam>` has the exact same syntax.
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REAX package
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------------
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The REAX package has been removed since it was superseded by the
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:ref:`USER-REAXC package <PKG-USER-REAXC>`. The USER-REAXC
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package has been tested to yield equivalent results to the REAX package,
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offers better performance, supports OpenMP multi-threading via USER-OMP,
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and GPU and threading parallelization through KOKKOS. The new pair styles
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are not syntax compatible with the removed reax pair style, so input
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files will have to be adapted.
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USER-CUDA package
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-----------------
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The USER-CUDA package had been removed, since it had been unmaintained
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for a long time and had known bugs and problems. Significant parts of
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the design were transferred to the
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:ref:`KOKKOS package <PKG-KOKKOS>`, which has similar
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performance characteristics on NVIDIA GPUs. Both, the KOKKOS
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and the :ref:`GPU package <PKG-GPU>` are maintained
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and allow running LAMMPS with GPU acceleration.
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restart2data tool
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-----------------
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The functionality of the restart2data tool has been folded into the
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LAMMPS executable directly instead of having a separate tool. A
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combination of the commands :doc:`read_restart <read_restart>` and
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:doc:`write_data <write_data>` can be used to the same effect. For added
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convenience this conversion can also be triggered by :doc:`command line flags <Run_options>`
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