179 lines
6.6 KiB
ReStructuredText
179 lines
6.6 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
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replacements. LAMMPS has special dummy styles implemented, that will
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stop LAMMPS and print a suitable error message in most cases, when a
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style/command is used that has been removed or will replace the command
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with the direct alternative (if available) and print a warning.
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restart2data tool
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-----------------
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.. versionchanged:: 23Nov2013
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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
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added convenience this conversion can also be triggered by
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:doc:`command line flags <Run_options>`
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Fix ave/spatial and fix ave/spatial/sphere
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------------------------------------------
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.. deprecated:: 11Dec2015
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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since they were superseded by the more general and extensible "chunk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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Box command
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-----------
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.. deprecated:: 22Dec2022
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The *box* command has been removed and the LAMMPS code changed so it won't
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be needed. If present, LAMMPS will ignore the command and print a warning.
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Reset_ids, reset_atom_ids, reset_mol_ids commands
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-------------------------------------------------
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.. deprecated:: 22Dec2022
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The *reset_ids*, *reset_atom_ids*, and *reset_mol_ids* commands have
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been folded into the :doc:`reset_atoms <reset_atoms>` command. If
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present, LAMMPS will replace the commands accordingly and print a
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warning.
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LATTE package
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-------------
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.. deprecated:: 15Jun2023
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The LATTE package with the fix latte command was removed from LAMMPS.
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This functionality has been superseded by :doc:`fix mdi/qm <fix_mdi_qm>`
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and :doc:`fix mdi/qmmm <fix_mdi_qmmm>` from the :ref:`MDI package
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<PKG-MDI>`. These fixes are compatible with several quantum software
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packages, including LATTE. See the ``examples/QUANTUM`` dir and the
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:doc:`MDI coupling HOWTO <Howto_mdi>` page. MDI supports running LAMMPS
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with LATTE as a plugin library (similar to the way fix latte worked), as
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well as on a different set of MPI processors.
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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. For a transition
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period the C++ version of MEAM was called USER-MEAMC so it could
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coexist with the Fortran version.
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Minimize style fire/old
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-----------------------
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.. deprecated:: 8Feb2023
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Minimize style *fire/old* has been removed. Its functionality can be
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reproduced with *fire* with specific options. Please see the
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:doc:`min_modify command <min_modify>` documentation for details.
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Pair style mesont/tpm, compute style mesont, atom style mesont
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--------------------------------------------------------------
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.. deprecated:: 8Feb2023
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Pair style *mesont/tpm*, compute style *mesont*, and atom style
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*mesont* have been removed from the :ref:`MESONT package <PKG-MESONT>`.
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The same functionality is available through
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:doc:`pair style mesocnt <pair_mesocnt>`,
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:doc:`bond style mesocnt <bond_mesocnt>` and
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:doc:`angle style mesocnt <angle_mesocnt>`.
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MPIIO package
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-------------
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.. deprecated:: 21Nov2023
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The MPIIO package has been removed from LAMMPS since it was unmaintained
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for many years and thus not updated to incorporate required changes that
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had been applied to the corresponding non-MPIIO commands. As a
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consequence the MPIIO commands had become unreliable and sometimes
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crashing LAMMPS or corrupting data. Similar functionality is available
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through the :ref:`ADIOS package <PKG-ADIOS>` and the :ref:`NETCDF
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package <PKG-NETCDF>`. Also, the :doc:`dump_modify nfile or dump_modify
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fileper <dump_modify>` keywords may be used for an efficient way of
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writing out dump files when running on large numbers of processors.
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Similarly, the "nfile" and "fileper" keywords exist for restarts:
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see :doc:`restart <restart>`, :doc:`read_restart <read_restart>`,
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:doc:`write_restart <write_restart>`.
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MSCG package
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------------
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.. deprecated:: 21Nov2023
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The MSCG package has been removed from LAMMPS since it was unmaintained
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for many years and instead superseded by the `OpenMSCG software
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<https://software.rcc.uchicago.edu/mscg/>`_ of the Voth group at the
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University of Chicago, which can be used independent from LAMMPS.
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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:`REAXFF package <PKG-REAXFF>`. The REAXFF package has been tested
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to yield equivalent results to the REAX package, offers better
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performance, supports OpenMP multi-threading via OPENMP, and GPU and
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threading parallelization through KOKKOS. The new pair styles are not
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syntax compatible with the removed reax pair style, so input files will
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have to be adapted. The REAXFF package was originally called
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USER-REAXC.
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USER-REAXC package
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------------------
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.. deprecated:: 7Feb2024
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The USER-REAXC package has been renamed to :ref:`REAXFF <PKG-REAXFF>`.
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In the process also the pair style and related fixes were renamed to use
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the "reaxff" string instead of "reax/c". For a while LAMMPS was maintaining
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backward compatibility by providing aliases for the styles. These have
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been removed, so using "reaxff" is now *required*.
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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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i-PI tool
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---------
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.. versionchanged:: 27Jun2024
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The i-PI tool has been removed from the LAMMPS distribution. Instead,
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instructions to install i-PI from PyPI via pip are provided.
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LAMMPS shell
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------------
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.. versionchanged:: 29Aug2024
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The LAMMPS shell has been removed from the LAMMPS distribution. Users
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are encouraged to use the :ref:`LAMMPS-GUI <lammps_gui>` tool instead.
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