Merge branch 'doc-pdf-GClavier' of https://github.com/Bibobu/lammps into collected-small-fixes
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@ -39,7 +39,8 @@ figure out your physics or numerical mistakes, like choosing too big a
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timestep, specifying erroneous force field coefficients, or putting 2
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atoms on top of each other! If you run into errors that LAMMPS
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does not catch that you think it should flag, please send an email to
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the `developers <https://www.lammps.org/authors.html>`_.
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the `developers <https://www.lammps.org/authors.html>`_ or create an new
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topic on the dedicated `MatSci forum section <https://matsci.org/lammps/>`_.
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If you get an error message about an invalid command in your input
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script, you can determine what command is causing the problem by
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@ -1932,7 +1932,7 @@ Doc page with :doc:`WARNING messages <Errors_warnings>`
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Self-explanatory.
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*Compute chunk/atom fix array is accessed out-of-range*
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the index for the array is out of bounds.
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The index for the array is out of bounds.
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*Compute chunk/atom fix does not calculate a per-atom array*
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Self-explanatory.
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@ -6073,7 +6073,7 @@ Doc page with :doc:`WARNING messages <Errors_warnings>`
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*New atom IDs exceed maximum allowed ID*
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See the setting for tagint in the src/lmptype.h file.
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*New bond exceeded bonds per atom in create_bonds*
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*New bond exceeded bonds per atom in create\_bonds*
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See the read_data command for info on using the "extra/bond/per/atom"
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keyword to allow for additional bonds to be formed
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@ -58,6 +58,7 @@ Pre-processing tools
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* :ref:`polybond <polybond>`
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* :ref:`stl_bin2txt <stlconvert>`
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* :ref:`tabulate <tabulate>`
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* :ref:`tinker <tinker>`
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Post-processing tools
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=====================
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@ -97,6 +98,7 @@ Miscellaneous tools
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* :ref:`Offline build tool <offline>`
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* :ref:`singularity/apptainer <singularity_tool>`
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* :ref:`SWIG interface <swig>`
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* :ref:`valgrind <valgrind>`
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* :ref:`vim <vim>`
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----------
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@ -109,7 +111,7 @@ Tool descriptions
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amber2lmp tool
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--------------------------
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The amber2lmp subdirectory contains two Python scripts for converting
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The amber2lmp subdirectory contains three Python scripts for converting
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files back-and-forth between the AMBER MD code and LAMMPS. See the
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README file in amber2lmp for more information.
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@ -302,7 +304,7 @@ The parameters for Cr were taken from:
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Lin Z B, Johnson R A and Zhigilei L V, Phys. Rev. B 77 214108 (2008).
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The Python version of the tool was authored by Germain Clavier
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(TU Eindhoven) g.m.g.c.clavier at tue.nl or germain.clavier at gmail.com
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(Unicaen) germain.clavier at unicaen.fr
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.. note::
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@ -1210,6 +1212,33 @@ included. See the README file for more information.
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----------
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.. _tinker:
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tinker tool
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--------------
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The ``tinker`` folder contains Python scripts scripts to convert Tinker input
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files to LAMMPS.
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See the README file for more information.
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Those scripts were written by Steve Plimpton sjplimp at gmail.com
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----------
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.. _valgrind:
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valgrind tool
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-------------
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The ``valgrind`` folder contains additional suppressions fur LAMMPS when using
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valgrind's memcheck tool to search for memory access violation and memory
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leaks. These suppressions are automatically invoked when running tests through
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CMake "ctest -T memcheck". See the provided README file to add these
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suppressions when running LAMMPS.
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----------
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.. _vim:
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vim tool
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