cosmetic changes for consistency
This commit is contained in:
@ -54,7 +54,7 @@ using
|
|||||||
this <machine name> parameter can be chosen arbitrarily at configuration
|
this <machine name> parameter can be chosen arbitrarily at configuration
|
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time, but more common is to just use
|
time, but more common is to just use
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.B lmp
|
.B lmp
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||||||
without a suffix. In this manpage we will use
|
without a suffix. In this man page we will use
|
||||||
.B lmp
|
.B lmp
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to represent any of those names.
|
to represent any of those names.
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||||||
|
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||||||
@ -297,7 +297,7 @@ the chapter on errors in the
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|||||||
manual gives some additional information about error messages, if possible.
|
manual gives some additional information about error messages, if possible.
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||||||
|
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||||||
.SH COPYRIGHT
|
.SH COPYRIGHT
|
||||||
© 2003--2020 Sandia Corporation
|
© 2003--2021 Sandia Corporation
|
||||||
|
|
||||||
This package is free software; you can redistribute it and/or modify
|
This package is free software; you can redistribute it and/or modify
|
||||||
it under the terms of the GNU General Public License version 2 as
|
it under the terms of the GNU General Public License version 2 as
|
||||||
|
|||||||
@ -98,7 +98,7 @@ msi2lmp decane -c 0 -f oplsaa
|
|||||||
|
|
||||||
|
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||||||
.SH COPYRIGHT
|
.SH COPYRIGHT
|
||||||
© 2003--2019 Sandia Corporation
|
© 2003--2021 Sandia Corporation
|
||||||
|
|
||||||
This package is free software; you can redistribute it and/or modify
|
This package is free software; you can redistribute it and/or modify
|
||||||
it under the terms of the GNU General Public License version 2 as
|
it under the terms of the GNU General Public License version 2 as
|
||||||
|
|||||||
@ -74,8 +74,8 @@ folder. The following ``make`` commands are available:
|
|||||||
.. code-block:: bash
|
.. code-block:: bash
|
||||||
|
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||||||
make html # generate HTML in html dir using Sphinx
|
make html # generate HTML in html dir using Sphinx
|
||||||
make pdf # generate PDF as Manual.pdf using Sphinx and pdflatex
|
make pdf # generate PDF as Manual.pdf using Sphinx and PDFLaTeX
|
||||||
make fetch # fetch HTML pages and PDF files from LAMMPS web site
|
make fetch # fetch HTML pages and PDF files from LAMMPS website
|
||||||
# and unpack into the html_www folder and Manual_www.pdf
|
# and unpack into the html_www folder and Manual_www.pdf
|
||||||
make epub # generate LAMMPS.epub in ePUB format using Sphinx
|
make epub # generate LAMMPS.epub in ePUB format using Sphinx
|
||||||
make mobi # generate LAMMPS.mobi in MOBI format using ebook-convert
|
make mobi # generate LAMMPS.mobi in MOBI format using ebook-convert
|
||||||
|
|||||||
@ -714,7 +714,7 @@ Doc page with :doc:`WARNING messages <Errors_warnings>`
|
|||||||
|
|
||||||
*Cannot create/grow a vector/array of pointers for %s*
|
*Cannot create/grow a vector/array of pointers for %s*
|
||||||
LAMMPS code is making an illegal call to the templated memory
|
LAMMPS code is making an illegal call to the templated memory
|
||||||
allocaters, to create a vector or array of pointers.
|
allocators, to create a vector or array of pointers.
|
||||||
|
|
||||||
*Cannot create_atoms after reading restart file with per-atom info*
|
*Cannot create_atoms after reading restart file with per-atom info*
|
||||||
The per-atom info was stored to be used when by a fix that you may
|
The per-atom info was stored to be used when by a fix that you may
|
||||||
|
|||||||
@ -27,7 +27,7 @@ be quickly post-processed into a movie using commands described on the
|
|||||||
:doc:`dump image <dump_image>` doc page.
|
:doc:`dump image <dump_image>` doc page.
|
||||||
|
|
||||||
Animations of many of the examples can be viewed on the Movies section
|
Animations of many of the examples can be viewed on the Movies section
|
||||||
of the `LAMMPS web site <https://www.lammps.org/movies.html>`_.
|
of the `LAMMPS website <https://www.lammps.org/movies.html>`_.
|
||||||
|
|
||||||
There are two kinds of sub-directories in the examples folder. Lower
|
There are two kinds of sub-directories in the examples folder. Lower
|
||||||
case named directories contain one or a few simple, quick-to-run
|
case named directories contain one or a few simple, quick-to-run
|
||||||
@ -169,7 +169,7 @@ Running the simulation produces the files *dump.indent* and
|
|||||||
*log.lammps*\ . You can visualize the dump file of snapshots with a
|
*log.lammps*\ . You can visualize the dump file of snapshots with a
|
||||||
variety of third-party tools highlighted on the
|
variety of third-party tools highlighted on the
|
||||||
`Visualization <https://www.lammps.org/viz.html>`_ page of the LAMMPS
|
`Visualization <https://www.lammps.org/viz.html>`_ page of the LAMMPS
|
||||||
web site.
|
website.
|
||||||
|
|
||||||
If you uncomment the :doc:`dump image <dump_image>` line(s) in the input
|
If you uncomment the :doc:`dump image <dump_image>` line(s) in the input
|
||||||
script a series of JPG images will be produced by the run (assuming
|
script a series of JPG images will be produced by the run (assuming
|
||||||
|
|||||||
@ -12,7 +12,7 @@ Note that each installer package has a date in its name, which
|
|||||||
corresponds to the LAMMPS version of the same date. Installers for
|
corresponds to the LAMMPS version of the same date. Installers for
|
||||||
current and older versions of LAMMPS are available. 32-bit and 64-bit
|
current and older versions of LAMMPS are available. 32-bit and 64-bit
|
||||||
installers are available, and each installer contains both a serial
|
installers are available, and each installer contains both a serial
|
||||||
and parallel executable. The installer web site also explains how to
|
and parallel executable. The installer website also explains how to
|
||||||
install the Windows MPI package (MPICH2 from Argonne National Labs),
|
install the Windows MPI package (MPICH2 from Argonne National Labs),
|
||||||
needed to run in parallel with MPI.
|
needed to run in parallel with MPI.
|
||||||
|
|
||||||
|
|||||||
@ -915,7 +915,7 @@ This package has :ref:`specific installation instructions <gpu>` on the :doc:`Bu
|
|||||||
* :doc:`package gpu <package>`
|
* :doc:`package gpu <package>`
|
||||||
* :doc:`Commands <Commands_all>` pages (:doc:`pair <Commands_pair>`, :doc:`kspace <Commands_kspace>`)
|
* :doc:`Commands <Commands_all>` pages (:doc:`pair <Commands_pair>`, :doc:`kspace <Commands_kspace>`)
|
||||||
for styles followed by (g)
|
for styles followed by (g)
|
||||||
* `Benchmarks page <https://www.lammps.org/bench.html>`_ of web site
|
* `Benchmarks page <https://www.lammps.org/bench.html>`_ of website
|
||||||
|
|
||||||
----------
|
----------
|
||||||
|
|
||||||
@ -1027,7 +1027,7 @@ This package has :ref:`specific installation instructions <intel>` on the :doc:`
|
|||||||
* Search the :doc:`commands <Commands_all>` pages (:doc:`fix <Commands_fix>`, :doc:`compute <Commands_compute>`,
|
* Search the :doc:`commands <Commands_all>` pages (:doc:`fix <Commands_fix>`, :doc:`compute <Commands_compute>`,
|
||||||
:doc:`pair <Commands_pair>`, :doc:`bond, angle, dihedral, improper <Commands_bond>`, :doc:`kspace <Commands_kspace>`) for styles followed by (i)
|
:doc:`pair <Commands_pair>`, :doc:`bond, angle, dihedral, improper <Commands_bond>`, :doc:`kspace <Commands_kspace>`) for styles followed by (i)
|
||||||
* src/INTEL/TEST
|
* src/INTEL/TEST
|
||||||
* `Benchmarks page <https://www.lammps.org/bench.html>`_ of web site
|
* `Benchmarks page <https://www.lammps.org/bench.html>`_ of website
|
||||||
|
|
||||||
----------
|
----------
|
||||||
|
|
||||||
@ -1164,7 +1164,7 @@ This package has :ref:`specific installation instructions <kokkos>` on the :doc:
|
|||||||
* Search the :doc:`commands <Commands_all>` pages (:doc:`fix <Commands_fix>`, :doc:`compute <Commands_compute>`,
|
* Search the :doc:`commands <Commands_all>` pages (:doc:`fix <Commands_fix>`, :doc:`compute <Commands_compute>`,
|
||||||
:doc:`pair <Commands_pair>`, :doc:`bond, angle, dihedral, improper <Commands_bond>`,
|
:doc:`pair <Commands_pair>`, :doc:`bond, angle, dihedral, improper <Commands_bond>`,
|
||||||
:doc:`kspace <Commands_kspace>`) for styles followed by (k)
|
:doc:`kspace <Commands_kspace>`) for styles followed by (k)
|
||||||
* `Benchmarks page <https://www.lammps.org/bench.html>`_ of web site
|
* `Benchmarks page <https://www.lammps.org/bench.html>`_ of website
|
||||||
|
|
||||||
----------
|
----------
|
||||||
|
|
||||||
@ -1242,7 +1242,7 @@ A fix command which wraps the LATTE DFTB code, so that molecular
|
|||||||
dynamics can be run with LAMMPS using density-functional tight-binding
|
dynamics can be run with LAMMPS using density-functional tight-binding
|
||||||
quantum forces calculated by LATTE.
|
quantum forces calculated by LATTE.
|
||||||
|
|
||||||
More information on LATTE can be found at this web site:
|
More information on LATTE can be found at this website:
|
||||||
`https://github.com/lanl/LATTE <latte-home_>`_. A brief technical
|
`https://github.com/lanl/LATTE <latte-home_>`_. A brief technical
|
||||||
description is given with the :doc:`fix latte <fix_latte>` command.
|
description is given with the :doc:`fix latte <fix_latte>` command.
|
||||||
|
|
||||||
@ -2017,7 +2017,7 @@ the :doc:`Build extras <Build_extras>` page.
|
|||||||
* Search the :doc:`commands <Commands_all>` pages (:doc:`fix <Commands_fix>`, :doc:`compute <Commands_compute>`,
|
* Search the :doc:`commands <Commands_all>` pages (:doc:`fix <Commands_fix>`, :doc:`compute <Commands_compute>`,
|
||||||
:doc:`pair <Commands_pair>`, :doc:`bond, angle, dihedral, improper <Commands_bond>`,
|
:doc:`pair <Commands_pair>`, :doc:`bond, angle, dihedral, improper <Commands_bond>`,
|
||||||
:doc:`kspace <Commands_kspace>`) for styles followed by (o)
|
:doc:`kspace <Commands_kspace>`) for styles followed by (o)
|
||||||
* `Benchmarks page <https://www.lammps.org/bench.html>`_ of web site
|
* `Benchmarks page <https://www.lammps.org/bench.html>`_ of website
|
||||||
|
|
||||||
----------
|
----------
|
||||||
|
|
||||||
@ -2051,7 +2051,7 @@ This package has :ref:`specific installation instructions <opt>` on the :doc:`Bu
|
|||||||
* :doc:`OPT package <Speed_opt>`
|
* :doc:`OPT package <Speed_opt>`
|
||||||
* :doc:`Section 2.6 -sf opt <Run_options>`
|
* :doc:`Section 2.6 -sf opt <Run_options>`
|
||||||
* Search the :doc:`pair style <Commands_pair>` page for styles followed by (t)
|
* Search the :doc:`pair style <Commands_pair>` page for styles followed by (t)
|
||||||
* `Benchmarks page <https://www.lammps.org/bench.html>`_ of web site
|
* `Benchmarks page <https://www.lammps.org/bench.html>`_ of website
|
||||||
|
|
||||||
.. _PKG-ORIENT:
|
.. _PKG-ORIENT:
|
||||||
|
|
||||||
@ -2248,16 +2248,16 @@ PYTHON package
|
|||||||
|
|
||||||
A :doc:`python <python>` command which allow you to execute Python code
|
A :doc:`python <python>` command which allow you to execute Python code
|
||||||
from a LAMMPS input script. The code can be in a separate file or
|
from a LAMMPS input script. The code can be in a separate file or
|
||||||
embedded in the input script itself. See the :doc:`Python call <Python_call>` page for an overview of using Python from
|
embedded in the input script itself. See the :doc:`Python call
|
||||||
LAMMPS in this manner and all the :doc:`Python <Python_head>` manual pages
|
<Python_call>` page for an overview of using Python from LAMMPS in this
|
||||||
for other ways to use LAMMPS and Python together.
|
manner and all the :doc:`Python <Python_head>` manual pages for other
|
||||||
|
ways to use LAMMPS and Python together.
|
||||||
|
|
||||||
.. note::
|
.. note::
|
||||||
|
|
||||||
Building with the PYTHON package assumes you have a Python
|
Building with the PYTHON package assumes you have a Python development
|
||||||
shared library available on your system, which needs to be a Python 2
|
environment (headers and libraries) available on your system, which needs
|
||||||
version, 2.6 or later. Python 3 is not yet supported. See the
|
to be either Python version 2.7 or Python 3.5 and later.
|
||||||
lib/python/README for more details.
|
|
||||||
|
|
||||||
**Install:**
|
**Install:**
|
||||||
|
|
||||||
|
|||||||
@ -242,10 +242,11 @@ links with from the lib/message directory. See the
|
|||||||
**-cite style** or **file name**
|
**-cite style** or **file name**
|
||||||
|
|
||||||
Select how and where to output a reminder about citing contributions
|
Select how and where to output a reminder about citing contributions
|
||||||
to the LAMMPS code that were used during the run. Available styles are
|
to the LAMMPS code that were used during the run. Available keywords
|
||||||
"both", "none", "screen", or "log". Any flag will be considered a file
|
for styles are "both", "none", "screen", or "log". Any other keyword
|
||||||
name to write the detailed citation info to. Default is the "log" style
|
will be considered a file name to write the detailed citation info to
|
||||||
where there is a short summary in the screen output and detailed citations
|
instead of logfile or screen. Default is the "log" style where there
|
||||||
|
is a short summary in the screen output and detailed citations
|
||||||
in BibTeX format in the logfile. The option "both" selects the detailed
|
in BibTeX format in the logfile. The option "both" selects the detailed
|
||||||
output for both, "none", the short output for both, and "screen" will
|
output for both, "none", the short output for both, and "screen" will
|
||||||
write the detailed info to the screen and the short version to the log
|
write the detailed info to the screen and the short version to the log
|
||||||
@ -537,13 +538,14 @@ partition screen files file.N.
|
|||||||
|
|
||||||
**-skiprun**
|
**-skiprun**
|
||||||
|
|
||||||
Insert the command :doc:`timer timerout 0 every 1 <timer>` at the
|
Insert the command :doc:`timer timeout 0 every 1 <timer>` at the
|
||||||
beginning of an input file or after a :doc:`clear <clear>` command.
|
beginning of an input file or after a :doc:`clear <clear>` command.
|
||||||
This has the effect that the entire LAMMPS input script is processed
|
This has the effect that the entire LAMMPS input script is processed
|
||||||
without executing actual runs or minimizations (their main loops are
|
without executing actual :doc:`run <run>` or :doc:`minimize <minimize>`
|
||||||
skipped). This can be helpful and convenient to test input scripts for
|
and similar commands (their main loops are skipped). This can be
|
||||||
long running calculations to avoid having them crash after a long time
|
helpful and convenient to test input scripts of long running
|
||||||
due to a typo or syntax error.
|
calculations for correctness to avoid having them crash after a
|
||||||
|
long time due to a typo or syntax error in the middle or at the end.
|
||||||
|
|
||||||
----------
|
----------
|
||||||
|
|
||||||
|
|||||||
@ -13,7 +13,7 @@ for certain kinds of hardware, including multi-core CPUs, GPUs, and
|
|||||||
Intel Xeon Phi co-processors.
|
Intel Xeon Phi co-processors.
|
||||||
|
|
||||||
The `Benchmark page <https://www.lammps.org/bench.html>`_ of the LAMMPS
|
The `Benchmark page <https://www.lammps.org/bench.html>`_ of the LAMMPS
|
||||||
web site gives performance results for the various accelerator
|
website gives performance results for the various accelerator
|
||||||
packages discussed on the :doc:`Speed packages <Speed_packages>` doc
|
packages discussed on the :doc:`Speed packages <Speed_packages>` doc
|
||||||
page, for several of the standard LAMMPS benchmark problems, as a
|
page, for several of the standard LAMMPS benchmark problems, as a
|
||||||
function of problem size and number of compute nodes, on different
|
function of problem size and number of compute nodes, on different
|
||||||
|
|||||||
@ -153,7 +153,7 @@ usually resulting in inferior performance compared to using LAMMPS' native
|
|||||||
threading and vectorization support in the OPENMP and INTEL packages.
|
threading and vectorization support in the OPENMP and INTEL packages.
|
||||||
|
|
||||||
See the `Benchmark page <https://www.lammps.org/bench.html>`_ of the
|
See the `Benchmark page <https://www.lammps.org/bench.html>`_ of the
|
||||||
LAMMPS web site for performance of the GPU package on various
|
LAMMPS website for performance of the GPU package on various
|
||||||
hardware, including the Titan HPC platform at ORNL.
|
hardware, including the Titan HPC platform at ORNL.
|
||||||
|
|
||||||
You should also experiment with how many MPI tasks per GPU to use to
|
You should also experiment with how many MPI tasks per GPU to use to
|
||||||
|
|||||||
@ -407,7 +407,7 @@ Generally speaking, the following rules of thumb apply:
|
|||||||
by switching to single or mixed precision mode.
|
by switching to single or mixed precision mode.
|
||||||
|
|
||||||
See the `Benchmark page <https://www.lammps.org/bench.html>`_ of the
|
See the `Benchmark page <https://www.lammps.org/bench.html>`_ of the
|
||||||
LAMMPS web site for performance of the KOKKOS package on different
|
LAMMPS website for performance of the KOKKOS package on different
|
||||||
hardware.
|
hardware.
|
||||||
|
|
||||||
Advanced Kokkos options
|
Advanced Kokkos options
|
||||||
|
|||||||
@ -144,7 +144,7 @@ sub-directories with Make.py commands and input scripts for using all
|
|||||||
the accelerator packages on various machines. See the README files in
|
the accelerator packages on various machines. See the README files in
|
||||||
those directories.
|
those directories.
|
||||||
|
|
||||||
As mentioned above, the `Benchmark page <https://www.lammps.org/bench.html>`_ of the LAMMPS web site gives
|
As mentioned above, the `Benchmark page <https://www.lammps.org/bench.html>`_ of the LAMMPS website gives
|
||||||
performance results for the various accelerator packages for several
|
performance results for the various accelerator packages for several
|
||||||
of the standard LAMMPS benchmark problems, as a function of problem
|
of the standard LAMMPS benchmark problems, as a function of problem
|
||||||
size and number of compute nodes, on different hardware platforms.
|
size and number of compute nodes, on different hardware platforms.
|
||||||
|
|||||||
@ -23,22 +23,23 @@ Examples
|
|||||||
Description
|
Description
|
||||||
"""""""""""
|
"""""""""""
|
||||||
|
|
||||||
Define a computation that extracts the angle energy calculated by each
|
Define a computation that extracts the angle energy calculated by each of the
|
||||||
of the angle sub-styles used in the doc:`angle_style hybrid <angle_hybrid>`
|
angle sub-styles used in the :doc:`angle_style hybrid <angle_hybrid>` command.
|
||||||
command. These values are made accessible
|
These values are made accessible for output or further processing by other
|
||||||
for output or further processing by other commands. The group
|
commands. The group specified for this command is ignored.
|
||||||
specified for this command is ignored.
|
|
||||||
|
|
||||||
This compute is useful when using :doc:`angle_style hybrid <angle_hybrid>` if you want to know the portion of the total
|
This compute is useful when using :doc:`angle_style hybrid <angle_hybrid>` if
|
||||||
energy contributed by one or more of the hybrid sub-styles.
|
you want to know the portion of the total energy contributed by one or more of
|
||||||
|
the hybrid sub-styles.
|
||||||
|
|
||||||
Output info
|
Output info
|
||||||
"""""""""""
|
"""""""""""
|
||||||
|
|
||||||
This compute calculates a global vector of length N where N is the
|
This compute calculates a global vector of length N where N is the number of
|
||||||
number of sub_styles defined by the :doc:`angle_style hybrid <angle_style>` command, which can be accessed by indices
|
sub_styles defined by the :doc:`angle_style hybrid <angle_style>` command,
|
||||||
1-N. These values can be used by any command that uses global scalar
|
which can be accessed by indices 1-N. These values can be used by any command
|
||||||
or vector values from a compute as input. See the :doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
|
that uses global scalar or vector values from a compute as input. See the
|
||||||
|
:doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
|
||||||
options.
|
options.
|
||||||
|
|
||||||
The vector values are "extensive" and will be in energy
|
The vector values are "extensive" and will be in energy
|
||||||
@ -46,7 +47,8 @@ The vector values are "extensive" and will be in energy
|
|||||||
|
|
||||||
Restrictions
|
Restrictions
|
||||||
""""""""""""
|
""""""""""""
|
||||||
none
|
|
||||||
|
none
|
||||||
|
|
||||||
Related commands
|
Related commands
|
||||||
""""""""""""""""
|
""""""""""""""""
|
||||||
|
|||||||
@ -66,7 +66,7 @@ non-granular particles and simpler wall geometries, respectively.
|
|||||||
Here are snapshots of example models using this command. Corresponding
|
Here are snapshots of example models using this command. Corresponding
|
||||||
input scripts can be found in examples/granregion. Movies of these
|
input scripts can be found in examples/granregion. Movies of these
|
||||||
simulations are `here on the Movies page <https://www.lammps.org/movies.html#granregion>`_
|
simulations are `here on the Movies page <https://www.lammps.org/movies.html#granregion>`_
|
||||||
of the LAMMPS web site.
|
of the LAMMPS website.
|
||||||
|
|
||||||
.. |wallgran1| image:: img/gran_funnel.png
|
.. |wallgran1| image:: img/gran_funnel.png
|
||||||
:width: 48%
|
:width: 48%
|
||||||
|
|||||||
@ -738,6 +738,6 @@ smaller simulation or on more processors.
|
|||||||
E: Cannot create/grow a vector/array of pointers for %s
|
E: Cannot create/grow a vector/array of pointers for %s
|
||||||
|
|
||||||
LAMMPS code is making an illegal call to the templated memory
|
LAMMPS code is making an illegal call to the templated memory
|
||||||
allocaters, to create a vector or array of pointers.
|
allocators, to create a vector or array of pointers.
|
||||||
|
|
||||||
*/
|
*/
|
||||||
|
|||||||
Reference in New Issue
Block a user