convert URLs to https where possible, check URLs for bit rot and update or remove

This commit is contained in:
Axel Kohlmeyer
2022-09-24 08:02:18 -04:00
parent a0caf34d71
commit b37c145352
54 changed files with 207 additions and 212 deletions

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@ -368,7 +368,7 @@ Bibliography
Frenkel and Smit, Understanding Molecular Simulation, Academic Press, London, 2002. Frenkel and Smit, Understanding Molecular Simulation, Academic Press, London, 2002.
**(GLE4MD)** **(GLE4MD)**
`http://gle4md.org/ <http://gle4md.org/>`_ `https://gle4md.org/ <https://gle4md.org/>`_
**(Gao)** **(Gao)**
Gao and Weber, Nuclear Instruments and Methods in Physics Research B 191 (2012) 504. Gao and Weber, Nuclear Instruments and Methods in Physics Research B 191 (2012) 504.
@ -461,7 +461,7 @@ Bibliography
Hunt, Mol Simul, 42, 347 (2016). Hunt, Mol Simul, 42, 347 (2016).
**(IPI)** **(IPI)**
`http://epfl-cosmo.github.io/gle4md/index.html?page=ipi <http://epfl-cosmo.github.io/gle4md/index.html?page=ipi>`_ `https://ipi-code.org/ <https://ipi-code.org/>`
**(IPI-CPC)** **(IPI-CPC)**
Ceriotti, More and Manolopoulos, Comp Phys Comm, 185, 1019-1026 (2014). Ceriotti, More and Manolopoulos, Comp Phys Comm, 185, 1019-1026 (2014).
@ -875,7 +875,7 @@ Bibliography
G.A. Tribello, M. Bonomi, D. Branduardi, C. Camilloni and G. Bussi, Comp. Phys. Comm 185, 604 (2014) G.A. Tribello, M. Bonomi, D. Branduardi, C. Camilloni and G. Bussi, Comp. Phys. Comm 185, 604 (2014)
**(Paquay)** **(Paquay)**
Paquay and Kusters, Biophys. J., 110, 6, (2016). preprint available at `arXiv:1411.3019 <http://arxiv.org/abs/1411.3019/>`_. Paquay and Kusters, Biophys. J., 110, 6, (2016). preprint available at `arXiv:1411.3019 <https://arxiv.org/abs/1411.3019/>`_.
**(Park)** **(Park)**
Park, Schulten, J. Chem. Phys. 120 (13), 5946 (2004) Park, Schulten, J. Chem. Phys. 120 (13), 5946 (2004)

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@ -140,7 +140,7 @@ of the LAMMPS project on GitHub.
The unit testing facility is integrated into the CMake build process The unit testing facility is integrated into the CMake build process
of the LAMMPS source code distribution itself. It can be enabled by of the LAMMPS source code distribution itself. It can be enabled by
setting ``-D ENABLE_TESTING=on`` during the CMake configuration step. setting ``-D ENABLE_TESTING=on`` during the CMake configuration step.
It requires the `YAML <http://pyyaml.org/>`_ library and development It requires the `YAML <https://pyyaml.org/>`_ library and development
headers (if those are not found locally a recent version will be headers (if those are not found locally a recent version will be
downloaded and compiled along with LAMMPS and the test program) to downloaded and compiled along with LAMMPS and the test program) to
compile and will download and compile a specific recent version of the compile and will download and compile a specific recent version of the

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@ -314,7 +314,7 @@ detailed information is available at:
In addition to installing the KIM API, it is also necessary to install the In addition to installing the KIM API, it is also necessary to install the
library of KIM models (interatomic potentials). library of KIM models (interatomic potentials).
See `Obtaining KIM Models <http://openkim.org/doc/usage/obtaining-models>`_ to See `Obtaining KIM Models <https://openkim.org/doc/usage/obtaining-models>`_ to
learn how to install a pre-build binary of the OpenKIM Repository of Models. learn how to install a pre-build binary of the OpenKIM Repository of Models.
See the list of all KIM models here: https://openkim.org/browse/models See the list of all KIM models here: https://openkim.org/browse/models
@ -432,7 +432,7 @@ Enabling the extra unit tests have some requirements,
``EAM_Dynamo_MendelevAckland_2007v3_Zr__MO_004835508849_000``, ``EAM_Dynamo_MendelevAckland_2007v3_Zr__MO_004835508849_000``,
``EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005``, and ``EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005``, and
``LennardJones612_UniversalShifted__MO_959249795837_003`` KIM models. ``LennardJones612_UniversalShifted__MO_959249795837_003`` KIM models.
See `Obtaining KIM Models <http://openkim.org/doc/usage/obtaining-models>`_ See `Obtaining KIM Models <https://openkim.org/doc/usage/obtaining-models>`_
to learn how to install a pre-built binary of the OpenKIM Repository of to learn how to install a pre-built binary of the OpenKIM Repository of
Models or see Models or see
`Installing KIM Models <https://openkim.org/doc/usage/obtaining-models/#installing_models>`_ `Installing KIM Models <https://openkim.org/doc/usage/obtaining-models/#installing_models>`_
@ -1053,7 +1053,7 @@ VORONOI package
----------------------------- -----------------------------
To build with this package, you must download and build the To build with this package, you must download and build the
`Voro++ library <http://math.lbl.gov/voro++>`_ or install a `Voro++ library <https://math.lbl.gov/voro++>`_ or install a
binary package provided by your operating system. binary package provided by your operating system.
.. tabs:: .. tabs::

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@ -176,7 +176,7 @@ math expressions transparently into embedded images.
For converting the generated ePUB file to a MOBI format file (for e-book For converting the generated ePUB file to a MOBI format file (for e-book
readers, like Kindle, that cannot read ePUB), you also need to have the readers, like Kindle, that cannot read ePUB), you also need to have the
``ebook-convert`` tool from the "calibre" software ``ebook-convert`` tool from the "calibre" software
installed. `http://calibre-ebook.com/ <http://calibre-ebook.com/>`_ installed. `https://calibre-ebook.com/ <https://calibre-ebook.com/>`_
Typing ``make mobi`` will first create the ePUB file and then convert Typing ``make mobi`` will first create the ePUB file and then convert
it. On the Kindle readers in particular, you also have support for PDF it. On the Kindle readers in particular, you also have support for PDF
files, so you could download and view the PDF version as an alternative. files, so you could download and view the PDF version as an alternative.

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@ -111,26 +111,25 @@ LAMMPS can use them if they are available on your system.
files in its default search path. You must specify ``FFT_LIB`` files in its default search path. You must specify ``FFT_LIB``
with the appropriate FFT libraries to include in the link. with the appropriate FFT libraries to include in the link.
The `KISS FFT library <http://kissfft.sf.net>`_ is included in the LAMMPS The `KISS FFT library <https://github.com/mborgerding/kissfft>`_ is
distribution. It is portable across all platforms. Depending on the size included in the LAMMPS distribution. It is portable across all
of the FFTs and the number of processors used, the other libraries listed platforms. Depending on the size of the FFTs and the number of
here can be faster. processors used, the other libraries listed here can be faster.
However, note that long-range Coulombics are only a portion of the However, note that long-range Coulombics are only a portion of the
per-timestep CPU cost, FFTs are only a portion of long-range per-timestep CPU cost, FFTs are only a portion of long-range Coulombics,
Coulombics, and 1d FFTs are only a portion of the FFT cost (parallel and 1d FFTs are only a portion of the FFT cost (parallel communication
communication can be costly). A breakdown of these timings is printed can be costly). A breakdown of these timings is printed to the screen
to the screen at the end of a run when using the at the end of a run when using the :doc:`kspace_style pppm
:doc:`kspace_style pppm <kspace_style>` command. The <kspace_style>` command. The :doc:`Screen and logfile output
:doc:`Screen and logfile output <Run_output>` <Run_output>` page gives more details. A more detailed (and time
page gives more details. A more detailed (and time consuming) consuming) report of the FFT performance is generated with the
report of the FFT performance is generated with the
:doc:`kspace_modify fftbench yes <kspace_modify>` command. :doc:`kspace_modify fftbench yes <kspace_modify>` command.
FFTW is a fast, portable FFT library that should also work on any FFTW is a fast, portable FFT library that should also work on any
platform and can be faster than the KISS FFT library. You can platform and can be faster than the KISS FFT library. You can download
download it from `www.fftw.org <http://www.fftw.org>`_. LAMMPS requires it from `www.fftw.org <https://www.fftw.org>`_. LAMMPS requires version
version 3.X; the legacy version 2.1.X is no longer supported. 3.X; the legacy version 2.1.X is no longer supported.
Building FFTW for your box should be as simple as ``./configure; make; Building FFTW for your box should be as simple as ``./configure; make;
make install``. The install command typically requires root privileges make install``. The install command typically requires root privileges

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@ -75,7 +75,7 @@ Using the GDB debugger to get a stack trace
There are two options to use the GDB debugger for identifying the origin There are two options to use the GDB debugger for identifying the origin
of the segmentation fault or similar crash. The GDB debugger has many of the segmentation fault or similar crash. The GDB debugger has many
more features and options, as can be seen for example its `online more features and options, as can be seen for example its `online
documentation <http://sourceware.org/gdb/current/onlinedocs/gdb/>`_. documentation <https://sourceware.org/gdb/current/onlinedocs/gdb/>`_.
Run LAMMPS from within the debugger Run LAMMPS from within the debugger
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

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@ -281,7 +281,7 @@ Here is more information about the extended XYZ format defined and
used by Tinker, and links to programs that convert standard PDB files used by Tinker, and links to programs that convert standard PDB files
to the extended XYZ format: to the extended XYZ format:
* `http://openbabel.org/docs/current/FileFormats/Tinker_XYZ_format.html <http://openbabel.org/docs/current/FileFormats/Tinker_XYZ_format.html>`_ * `https://openbabel.org/docs/current/FileFormats/Tinker_XYZ_format.html <https://openbabel.org/docs/current/FileFormats/Tinker_XYZ_format.html>`_
* `https://github.com/emleddin/pdbxyz-xyzpdb <https://github.com/emleddin/pdbxyz-xyzpdb>`_ * `https://github.com/emleddin/pdbxyz-xyzpdb <https://github.com/emleddin/pdbxyz-xyzpdb>`_
* `https://github.com/TinkerTools/tinker/blob/release/source/pdbxyz.f <https://github.com/TinkerTools/tinker/blob/release/source/pdbxyz.f>`_ * `https://github.com/TinkerTools/tinker/blob/release/source/pdbxyz.f <https://github.com/TinkerTools/tinker/blob/release/source/pdbxyz.f>`_

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@ -3,24 +3,20 @@ CHARMM, AMBER, COMPASS, and DREIDING force fields
A force field has 2 parts: the formulas that define it and the A force field has 2 parts: the formulas that define it and the
coefficients used for a particular system. Here we only discuss coefficients used for a particular system. Here we only discuss
formulas implemented in LAMMPS that correspond to formulas commonly formulas implemented in LAMMPS that correspond to formulas commonly used
used in the CHARMM, AMBER, COMPASS, and DREIDING force fields. Setting in the CHARMM, AMBER, COMPASS, and DREIDING force fields. Setting
coefficients is done either from special sections in an input data file coefficients is done either from special sections in an input data file
via the :doc:`read_data <read_data>` command or in the input script with via the :doc:`read_data <read_data>` command or in the input script with
commands like :doc:`pair_coeff <pair_coeff>` or commands like :doc:`pair_coeff <pair_coeff>` or :doc:`bond_coeff
:doc:`bond_coeff <bond_coeff>` and so on. See the :doc:`Tools <Tools>` doc <bond_coeff>` and so on. See the :doc:`Tools <Tools>` doc page for
page for additional tools that can use CHARMM, AMBER, or Materials additional tools that can use CHARMM, AMBER, or Materials Studio
Studio generated files to assign force field coefficients and convert generated files to assign force field coefficients and convert their
their output into LAMMPS input. output into LAMMPS input.
See :ref:`(MacKerell) <howto-MacKerell>` for a description of the CHARMM force See :ref:`(MacKerell) <howto-MacKerell>` for a description of the CHARMM
field. See :ref:`(Cornell) <howto-Cornell>` for a description of the AMBER force field. See :ref:`(Cornell) <howto-Cornell>` for a description of
force field. See :ref:`(Sun) <howto-Sun>` for a description of the COMPASS the AMBER force field. See :ref:`(Sun) <howto-Sun>` for a description
force field. of the COMPASS force field.
.. _charmm: http://www.scripps.edu/brooks
.. _amber: http://amber.scripps.edu
The interaction styles listed below compute force field formulas that The interaction styles listed below compute force field formulas that
are consistent with common options in CHARMM or AMBER. See each are consistent with common options in CHARMM or AMBER. See each
@ -41,9 +37,10 @@ command's documentation for the formula it computes.
.. note:: .. note::
For CHARMM, newer *charmmfsw* or *charmmfsh* styles were released For CHARMM, newer *charmmfsw* or *charmmfsh* styles were released in
in March 2017. We recommend they be used instead of the older *charmm* March 2017. We recommend they be used instead of the older *charmm*
styles. See discussion of the differences on the :doc:`pair charmm <pair_charmm>` and :doc:`dihedral charmm <dihedral_charmm>` doc styles. See discussion of the differences on the :doc:`pair charmm
<pair_charmm>` and :doc:`dihedral charmm <dihedral_charmm>` doc
pages. pages.
COMPASS is a general force field for atomistic simulation of common COMPASS is a general force field for atomistic simulation of common

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@ -10,7 +10,7 @@ changes or additions you have made to LAMMPS into the official LAMMPS
distribution. It uses the process of updating this very tutorial as an distribution. It uses the process of updating this very tutorial as an
example to describe the individual steps and options. You need to be example to describe the individual steps and options. You need to be
familiar with git and you may want to have a look at the `git book familiar with git and you may want to have a look at the `git book
<http://git-scm.com/book/>`_ to familiarize yourself with some of the <https://git-scm.com/book/>`_ to familiarize yourself with some of the
more advanced git features used below. more advanced git features used below.
As of fall 2016, submitting contributions to LAMMPS via pull requests As of fall 2016, submitting contributions to LAMMPS via pull requests

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@ -47,4 +47,4 @@ to the relevant fixes.
.. _Paquay1: .. _Paquay1:
**(Paquay)** Paquay and Kusters, Biophys. J., 110, 6, (2016). **(Paquay)** Paquay and Kusters, Biophys. J., 110, 6, (2016).
preprint available at `arXiv:1411.3019 <http://arxiv.org/abs/1411.3019/>`_. preprint available at `arXiv:1411.3019 <https://arxiv.org/abs/1411.3019/>`_.

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@ -38,7 +38,7 @@ the partial charge assignments change:
See the :ref:`(Berendsen) <howto-Berendsen>` reference for more details on both See the :ref:`(Berendsen) <howto-Berendsen>` reference for more details on both
the SPC and SPC/E models. the SPC and SPC/E models.
Wikipedia also has a nice article on `water models <http://en.wikipedia.org/wiki/Water_model>`_. Wikipedia also has a nice article on `water models <https://en.wikipedia.org/wiki/Water_model>`_.
---------- ----------

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@ -49,7 +49,7 @@ details:
| :math:`\theta` of HOH angle = 104.52\ :math:`^{\circ}` | :math:`\theta` of HOH angle = 104.52\ :math:`^{\circ}`
| |
Wikipedia also has a nice article on `water models <http://en.wikipedia.org/wiki/Water_model>`_. Wikipedia also has a nice article on `water models <https://en.wikipedia.org/wiki/Water_model>`_.
---------- ----------

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@ -97,7 +97,7 @@ This leads to slightly larger cost for the long-range calculation, so
you can test the trade-off for your model. The OM distance and the LJ you can test the trade-off for your model. The OM distance and the LJ
and Coulombic cutoffs are set in the :doc:`pair_style lj/cut/tip4p/long <pair_lj_cut_tip4p>` command. and Coulombic cutoffs are set in the :doc:`pair_style lj/cut/tip4p/long <pair_lj_cut_tip4p>` command.
Wikipedia also has a nice article on `water models <http://en.wikipedia.org/wiki/Water_model>`_. Wikipedia also has a nice article on `water models <https://en.wikipedia.org/wiki/Water_model>`_.
---------- ----------

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@ -17,9 +17,10 @@ formats. See the :doc:`Tools <Tools>` page for details.
A Python-based toolkit distributed by our group can read native LAMMPS A Python-based toolkit distributed by our group can read native LAMMPS
dump files, including custom dump files with additional columns of dump files, including custom dump files with additional columns of
user-specified atom information, and convert them to various formats user-specified atom information, and convert them to various formats or
or pipe them into visualization software directly. See the `Pizza.py WWW site <pizza_>`_ for details. Specifically, Pizza.py can convert pipe them into visualization software directly. See the `Pizza.py WWW
LAMMPS dump files into PDB, XYZ, `EnSight <ensight_>`_, and VTK formats. site <pizza_>`_ for details. Specifically, Pizza.py can convert LAMMPS
dump files into PDB, XYZ, `EnSight <ensight_>`_, and VTK formats.
Pizza.py can pipe LAMMPS dump files directly into the Raster3d and Pizza.py can pipe LAMMPS dump files directly into the Raster3d and
RasMol visualization programs. Pizza.py has tools that do interactive RasMol visualization programs. Pizza.py has tools that do interactive
3d OpenGL visualization and one that creates SVG images of dump file 3d OpenGL visualization and one that creates SVG images of dump file

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@ -6,7 +6,7 @@ Windows system can be downloaded from this site:
.. parsed-literal:: .. parsed-literal::
`http://packages.lammps.org/windows.html <http://packages.lammps.org/windows.html>`_ `https://packages.lammps.org/windows.html <https://packages.lammps.org/windows.html>`_
Note that each installer package has a date in its name, which 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

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@ -27,7 +27,7 @@ namely https://www.lammps.org.
The original publication describing the parallel algorithms used in the The original publication describing the parallel algorithms used in the
initial versions of LAMMPS is: initial versions of LAMMPS is:
`S. Plimpton, Fast Parallel Algorithms for Short-Range Molecular Dynamics, J Comp Phys, 117, 1-19 (1995). <http://www.sandia.gov/~sjplimp/papers/jcompphys95.pdf>`_ `S. Plimpton, Fast Parallel Algorithms for Short-Range Molecular Dynamics, J Comp Phys, 117, 1-19 (1995). <https://doi.org/10.1006/jcph.1995.1039>`_
DOI for the LAMMPS source code DOI for the LAMMPS source code

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@ -95,7 +95,7 @@ commands)
* metal-organic framework potentials (QuickFF, MO-FF) * metal-organic framework potentials (QuickFF, MO-FF)
* implicit solvent potentials: hydrodynamic lubrication, Debye * implicit solvent potentials: hydrodynamic lubrication, Debye
* force-field compatibility with common CHARMM, AMBER, DREIDING, OPLS, GROMACS, COMPASS options * force-field compatibility with common CHARMM, AMBER, DREIDING, OPLS, GROMACS, COMPASS options
* access to the `OpenKIM Repository <http://openkim.org>`_ of potentials via :doc:`kim command <kim_commands>` * access to the `OpenKIM Repository <https://openkim.org>`_ of potentials via the :doc:`kim command <kim_commands>`
* hybrid potentials: multiple pair, bond, angle, dihedral, improper potentials can be used in one simulation * hybrid potentials: multiple pair, bond, angle, dihedral, improper potentials can be used in one simulation
* overlaid potentials: superposition of multiple pair potentials (including many-body) with optional scale factor * overlaid potentials: superposition of multiple pair potentials (including many-body) with optional scale factor
@ -205,7 +205,7 @@ Pre- and post-processing
.. _pizza: https://lammps.github.io/pizza .. _pizza: https://lammps.github.io/pizza
.. _python: http://www.python.org .. _python: https://www.python.org
.. _special: .. _special:

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@ -33,7 +33,7 @@ Here are suggestions on how to perform these tasks:
linear bead-spring polymer chains. The moltemplate program is a true linear bead-spring polymer chains. The moltemplate program is a true
molecular builder that will generate complex molecular models. See molecular builder that will generate complex molecular models. See
the :doc:`Tools <Tools>` page for details on tools packaged with the :doc:`Tools <Tools>` page for details on tools packaged with
LAMMPS. The `Pre/post processing page <http:/www.lammps.org/prepost.html>`_ of the LAMMPS website LAMMPS. The `Pre/post processing page <https:/www.lammps.org/prepost.html>`_ of the LAMMPS website
describes a variety of third party tools for this task. Furthermore, describes a variety of third party tools for this task. Furthermore,
some LAMMPS internal commands allow to reconstruct, or selectively add some LAMMPS internal commands allow to reconstruct, or selectively add
topology information, as well as provide the option to insert molecule topology information, as well as provide the option to insert molecule

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@ -23,9 +23,9 @@ applies to LAMMPS is in the LICENSE file included in the LAMMPS distribution.
.. _lgpl: https://www.gnu.org/licenses/old-licenses/lgpl-2.1.html .. _lgpl: https://www.gnu.org/licenses/old-licenses/lgpl-2.1.html
.. _gnuorg: http://www.gnu.org .. _gnuorg: https://www.gnu.org
.. _opensource: http://www.opensource.org .. _opensource: https://www.opensource.org
Here is a more specific summary of what the GPL means for LAMMPS users: Here is a more specific summary of what the GPL means for LAMMPS users:

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@ -1071,7 +1071,7 @@ H5MD is a format for molecular simulations, built on top of HDF5.
This package implements a :doc:`dump h5md <dump_h5md>` command to output This package implements a :doc:`dump h5md <dump_h5md>` command to output
LAMMPS snapshots in this format. LAMMPS snapshots in this format.
.. _HDF5: http://www.hdfgroup.org/HDF5 .. _HDF5: https://www.hdfgroup.org/solutions/hdf5
To use this package you must have the HDF5 library available on your To use this package you must have the HDF5 library available on your
system. system.
@ -1954,7 +1954,7 @@ support for new file formats can be added to LAMMPS (or VMD or other
programs that use them) without having to re-compile the application programs that use them) without having to re-compile the application
itself. More information about the VMD molfile plugins can be found itself. More information about the VMD molfile plugins can be found
at at
`http://www.ks.uiuc.edu/Research/vmd/plugins/molfile <http://www.ks.uiuc.edu/Research/vmd/plugins/molfile>`_. `https://www.ks.uiuc.edu/Research/vmd/plugins/molfile <https://www.ks.uiuc.edu/Research/vmd/plugins/molfile>`_.
**Author:** Axel Kohlmeyer (Temple U). **Author:** Axel Kohlmeyer (Temple U).
@ -2045,7 +2045,7 @@ NETCDF package
Dump styles for writing NetCDF formatted dump files. NetCDF is a Dump styles for writing NetCDF formatted dump files. NetCDF is a
portable, binary, self-describing file format developed on top of portable, binary, self-describing file format developed on top of
HDF5. The file contents follow the AMBER NetCDF trajectory conventions HDF5. The file contents follow the AMBER NetCDF trajectory conventions
(http://ambermd.org/netcdf/nctraj.xhtml), but include extensions. (https://ambermd.org/netcdf/nctraj.xhtml), but include extensions.
To use this package you must have the NetCDF library available on your To use this package you must have the NetCDF library available on your
system. system.
@ -2056,7 +2056,7 @@ tools:
* `Ovito <ovito_>`_ (Ovito supports the AMBER convention and the extensions mentioned above) * `Ovito <ovito_>`_ (Ovito supports the AMBER convention and the extensions mentioned above)
* `VMD <vmd-home_>`_ * `VMD <vmd-home_>`_
.. _ovito: http://www.ovito.org .. _ovito: https://www.ovito.org
.. _vmd-home: https://www.ks.uiuc.edu/Research/vmd/ .. _vmd-home: https://www.ks.uiuc.edu/Research/vmd/
@ -2417,7 +2417,7 @@ A :doc:`fix qmmm <fix_qmmm>` command which allows LAMMPS to be used as
the MM code in a QM/MM simulation. This is currently only available the MM code in a QM/MM simulation. This is currently only available
in combination with the `Quantum ESPRESSO <espresso_>`_ package. in combination with the `Quantum ESPRESSO <espresso_>`_ package.
.. _espresso: http://www.quantum-espresso.org .. _espresso: https://www.quantum-espresso.org
To use this package you must have Quantum ESPRESSO (QE) available on To use this package you must have Quantum ESPRESSO (QE) available on
your system and include its coupling library in the compilation and your system and include its coupling library in the compilation and
@ -2829,7 +2829,7 @@ collection of atoms by wrapping the `Voro++ library <voro-home_>`_. This
can be used to calculate the local volume or each atoms or its near can be used to calculate the local volume or each atoms or its near
neighbors. neighbors.
.. _voro-home: http://math.lbl.gov/voro++ .. _voro-home: https://math.lbl.gov/voro++
To use this package you must have the Voro++ library available on your To use this package you must have the Voro++ library available on your
system. system.
@ -2863,9 +2863,9 @@ A :doc:`dump vtk <dump_vtk>` command which outputs snapshot info in the
`VTK format <vtk_>`_, enabling visualization by `Paraview <paraview_>`_ or `VTK format <vtk_>`_, enabling visualization by `Paraview <paraview_>`_ or
other visualization packages. other visualization packages.
.. _vtk: http://www.vtk.org .. _vtk: https://www.vtk.org
.. _paraview: http://www.paraview.org .. _paraview: https://www.paraview.org
To use this package you must have VTK library available on your To use this package you must have VTK library available on your
system. system.
@ -2902,7 +2902,7 @@ which discuss the `QuickFF <quickff_>`_ methodology.
.. _vanduyfhuys2015: https://doi.org/10.1002/jcc.23877 .. _vanduyfhuys2015: https://doi.org/10.1002/jcc.23877
.. _vanduyfhuys2018: https://doi.org/10.1002/jcc.25173 .. _vanduyfhuys2018: https://doi.org/10.1002/jcc.25173
.. _quickff: http://molmod.github.io/QuickFF .. _quickff: https://molmod.github.io/QuickFF
.. _yaff: https://github.com/molmod/yaff .. _yaff: https://github.com/molmod/yaff
**Author:** Steven Vandenbrande. **Author:** Steven Vandenbrande.

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@ -43,26 +43,18 @@ Note that for AtomEye, you need version 3, and there is a line in the
scripts that specifies the path and name of the executable. See the scripts that specifies the path and name of the executable. See the
AtomEye web pages for more details: AtomEye web pages for more details:
* `http://li.mit.edu/Archive/Graphics/A/ <atomeye_>`_ * `http://li.mit.edu/Archive/Graphics/A/ <http://li.mit.edu/Archive/Graphics/A/>`_
* `http://li.mit.edu/Archive/Graphics/A3/A3.html <atomeye3_>`_ * `http://li.mit.edu/Archive/Graphics/A3/A3.html <http://li.mit.edu/Archive/Graphics/A3/A3.html>`_
.. _atomeye: http://li.mit.edu/Archive/Graphics/A/ The latter link is to AtomEye 3 which has the scripting capability
needed by these Python scripts.
.. _atomeye3: http://li.mit.edu/Archive/Graphics/A3/A3.html
The latter link is to AtomEye 3 which has the scripting
capability needed by these Python scripts.
Note that for PyMol, you need to have built and installed the Note that for PyMol, you need to have built and installed the
open-source version of PyMol in your Python, so that you can import it open-source version of PyMol in your Python, so that you can import it
from a Python script. See the PyMol web pages for more details: from a Python script. See the PyMol web pages for more details:
* `https://www.pymol.org <pymolhome_>`_ * `https://www.pymol.org <https://www.pymol.org>`_
* `https://github.com/schrodinger/pymol-open-source <pymolopen_>`_ * `https://github.com/schrodinger/pymol-open-source <https://github.com/schrodinger/pymol-open-source>`_
.. _pymolhome: https://www.pymol.org
.. _pymolopen: https://github.com/schrodinger/pymol-open-source
The latter link is to the open-source version. The latter link is to the open-source version.

View File

@ -18,17 +18,17 @@ together.
Python_error Python_error
Python_trouble Python_trouble
If you are not familiar with `Python <http://www.python.org>`_, it is a If you are not familiar with `Python <https://www.python.org>`_, it is a
powerful scripting and programming language which can do almost powerful scripting and programming language which can do almost
everything that compiled languages like C, C++, or Fortran can do in everything that compiled languages like C, C++, or Fortran can do in
fewer lines of code. It also comes with a large collection of add-on fewer lines of code. It also comes with a large collection of add-on
modules for many purposes (either bundled or easily installed from modules for many purposes (either bundled or easily installed from
Python code repositories). The major drawback is slower execution speed Python code repositories). The major drawback is slower execution speed
of the script code compared to compiled programming languages. But when of the script code compared to compiled programming languages. But when
the script code is interfaced to optimized compiled code, performance can the script code is interfaced to optimized compiled code, performance
be on par with a standalone executable, for as long as the scripting is can be on par with a standalone executable, for as long as the scripting
restricted to high-level operations. Thus Python is also convenient to is restricted to high-level operations. Thus Python is also convenient
use as a "glue" language to "drive" a program through its library to use as a "glue" language to "drive" a program through its library
interface, or to hook multiple pieces of software together, such as a interface, or to hook multiple pieces of software together, such as a
simulation code and a visualization tool, or to run a coupled simulation code and a visualization tool, or to run a coupled
multi-scale or multi-physics model. multi-scale or multi-physics model.

View File

@ -25,8 +25,8 @@ in parallel, follow these steps.
Download and install a compatible MPI library binary package: Download and install a compatible MPI library binary package:
* for 32-bit Windows: `mpich2-1.4.1p1-win-ia32.msi <http://download.lammps.org/thirdparty/mpich2-1.4.1p1-win-ia32.msi>`_ * for 32-bit Windows: `mpich2-1.4.1p1-win-ia32.msi <https://download.lammps.org/thirdparty/mpich2-1.4.1p1-win-ia32.msi>`_
* for 64-bit Windows: `mpich2-1.4.1p1-win-x86-64.msi <http://download.lammps.org/thirdparty/mpich2-1.4.1p1-win-x86-64.msi>`_ * for 64-bit Windows: `mpich2-1.4.1p1-win-x86-64.msi <https://download.lammps.org/thirdparty/mpich2-1.4.1p1-win-x86-64.msi>`_
The LAMMPS Windows installer packages will automatically adjust your The LAMMPS Windows installer packages will automatically adjust your
path for the default location of this MPI package. After the path for the default location of this MPI package. After the

View File

@ -39,7 +39,7 @@ toolkit software on your system (this is only tested on Linux
and unsupported on Windows): and unsupported on Windows):
* Check if you have an NVIDIA GPU: cat /proc/driver/nvidia/gpus/\*/information * Check if you have an NVIDIA GPU: cat /proc/driver/nvidia/gpus/\*/information
* Go to http://www.nvidia.com/object/cuda_get.html * Go to https://developer.nvidia.com/cuda-downloads
* Install a driver and toolkit appropriate for your system (SDK is not necessary) * Install a driver and toolkit appropriate for your system (SDK is not necessary)
* Run lammps/lib/gpu/nvc_get_devices (after building the GPU library, see below) to * Run lammps/lib/gpu/nvc_get_devices (after building the GPU library, see below) to
list supported devices and properties list supported devices and properties

View File

@ -537,5 +537,5 @@ References
"""""""""" """"""""""
* Brown, W.M., Carrillo, J.-M.Y., Mishra, B., Gavhane, N., Thakkar, F.M., De Kraker, A.R., Yamada, M., Ang, J.A., Plimpton, S.J., "Optimizing Classical Molecular Dynamics in LAMMPS", in Intel Xeon Phi Processor High Performance Programming: Knights Landing Edition, J. Jeffers, J. Reinders, A. Sodani, Eds. Morgan Kaufmann. * Brown, W.M., Carrillo, J.-M.Y., Mishra, B., Gavhane, N., Thakkar, F.M., De Kraker, A.R., Yamada, M., Ang, J.A., Plimpton, S.J., "Optimizing Classical Molecular Dynamics in LAMMPS", in Intel Xeon Phi Processor High Performance Programming: Knights Landing Edition, J. Jeffers, J. Reinders, A. Sodani, Eds. Morgan Kaufmann.
* Brown, W. M., Semin, A., Hebenstreit, M., Khvostov, S., Raman, K., Plimpton, S.J. `Increasing Molecular Dynamics Simulation Rates with an 8-Fold Increase in Electrical Power Efficiency. <http://dl.acm.org/citation.cfm?id=3014915>`_ 2016 High Performance Computing, Networking, Storage and Analysis, SC16: International Conference (pp. 82-95). * Brown, W. M., Semin, A., Hebenstreit, M., Khvostov, S., Raman, K., Plimpton, S.J. `Increasing Molecular Dynamics Simulation Rates with an 8-Fold Increase in Electrical Power Efficiency. <https://dl.acm.org/citation.cfm?id=3014915>`_ 2016 High Performance Computing, Networking, Storage and Analysis, SC16: International Conference (pp. 82-95).
* Brown, W.M., Carrillo, J.-M.Y., Gavhane, N., Thakkar, F.M., Plimpton, S.J. Optimizing Legacy Molecular Dynamics Software with Directive-Based Offload. Computer Physics Communications. 2015. 195: p. 95-101. * Brown, W.M., Carrillo, J.-M.Y., Gavhane, N., Thakkar, F.M., Plimpton, S.J. Optimizing Legacy Molecular Dynamics Software with Directive-Based Offload. Computer Physics Communications. 2015. 195: p. 95-101.

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@ -97,7 +97,7 @@ sub-section.
A description of the multi-threading strategy used in the OPENMP A description of the multi-threading strategy used in the OPENMP
package and some performance examples are package and some performance examples are
`presented here <http://sites.google.com/site/akohlmey/software/lammps-icms/lammps-icms-tms2011-talk.pdf?attredirects=0&d=1>`_. `presented here <https://drive.google.com/file/d/1d1gLK6Ru6aPYB50Ld2tO10Li8zgPVNB8/view?usp=sharing>`_.
Guidelines for best performance Guidelines for best performance
""""""""""""""""""""""""""""""" """""""""""""""""""""""""""""""

View File

@ -512,8 +512,8 @@ with an ``.inputrc`` file in the home directory. For application
specific customization, the LAMMPS shell uses the name "lammps-shell". specific customization, the LAMMPS shell uses the name "lammps-shell".
For more information about using and customizing an application using For more information about using and customizing an application using
readline, please see the available documentation at: readline, please see the available documentation at:
`http://www.gnu.org/s/readline/#Documentation https://www.gnu.org/software/readline/
<http://www.gnu.org/s/readline/#Documentation>`_
Additional commands Additional commands
^^^^^^^^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^
@ -715,7 +715,7 @@ See the README.pdf file for more information.
These scripts were written by Arun Subramaniyan at Purdue Univ These scripts were written by Arun Subramaniyan at Purdue Univ
(asubrama at purdue.edu). (asubrama at purdue.edu).
.. _matlabhome: http://www.mathworks.com .. _matlabhome: https://www.mathworks.com
---------- ----------
@ -1046,7 +1046,7 @@ the binary file. This usually is a so-called little endian hardware
SWIG interface SWIG interface
-------------- --------------
The `SWIG tool <http://swig.org>`_ offers a mostly automated way to The `SWIG tool <https://swig.org>`_ offers a mostly automated way to
incorporate compiled code modules into scripting languages. It incorporate compiled code modules into scripting languages. It
processes the function prototypes in C and generates wrappers for a wide processes the function prototypes in C and generates wrappers for a wide
variety of scripting languages from it. Thus it can also be applied to variety of scripting languages from it. Thus it can also be applied to
@ -1126,7 +1126,7 @@ data passed or returned as pointers are included in the ``lammps.i``
file. So most of the functionality of the library interface should be file. So most of the functionality of the library interface should be
accessible. What works and what does not depends a bit on the accessible. What works and what does not depends a bit on the
individual language for which the wrappers are built and how well SWIG individual language for which the wrappers are built and how well SWIG
supports those. The `SWIG documentation <http://swig.org/doc.html>`_ supports those. The `SWIG documentation <https://swig.org/doc.html>`_
has very detailed instructions and recommendations. has very detailed instructions and recommendations.
Usage examples Usage examples

View File

@ -24,14 +24,18 @@ Description
""""""""""" """""""""""
Define a computation that calculates the per-atom damage for each atom Define a computation that calculates the per-atom damage for each atom
in a group. This is a quantity relevant for :doc:`Peridynamics models <pair_peri>`. See `this document <PDF/PDLammps_overview.pdf>`_ in a group. This is a quantity relevant for :doc:`Peridynamics models
for an overview of LAMMPS commands for Peridynamics modeling. <pair_peri>`. See `this document <PDF/PDLammps_overview.pdf>`_ for an
overview of LAMMPS commands for Peridynamics modeling.
The "damage" of a Peridynamics particles is based on the bond breakage The "damage" of a Peridynamics particles is based on the bond breakage
between the particle and its neighbors. If all the bonds are broken between the particle and its neighbors. If all the bonds are broken
the particle is considered to be fully damaged. the particle is considered to be fully damaged.
See the `PDLAMMPS user guide <http://www.sandia.gov/~mlparks/papers/PDLAMMPS.pdf>`_ for a formal .. TODO the link below is broken
See the `PDLAMMPS user guide
<http://www.sandia.gov/~mlparks/papers/PDLAMMPS.pdf>`_ for a formal
definition of "damage" and more details about Peridynamics as it is definition of "damage" and more details about Peridynamics as it is
implemented in LAMMPS. implemented in LAMMPS.
@ -53,8 +57,9 @@ The per-atom vector values are unitless numbers (damage) :math:`\ge 0.0`.
Restrictions Restrictions
"""""""""""" """"""""""""
This compute is part of the PERI package. It is only enabled if This compute is part of the PERI package. It is only enabled if LAMMPS
LAMMPS was built with that package. See the :doc:`Build package <Build_package>` page for more info. was built with that package. See the :doc:`Build package
<Build_package>` page for more info.
Related commands Related commands
"""""""""""""""" """"""""""""""""

View File

@ -24,12 +24,15 @@ Description
""""""""""" """""""""""
Define a computation that calculates the per-atom dilatation for each Define a computation that calculates the per-atom dilatation for each
atom in a group. This is a quantity relevant for :doc:`Peridynamics models <pair_peri>`. See `this document <PDF/PDLammps_overview.pdf>`_ atom in a group. This is a quantity relevant for :doc:`Peridynamics
models <pair_peri>`. See `this document <PDF/PDLammps_overview.pdf>`_
for an overview of LAMMPS commands for Peridynamics modeling. for an overview of LAMMPS commands for Peridynamics modeling.
For small deformation, dilatation of is the measure of the volumetric For small deformation, dilatation of is the measure of the volumetric
strain. strain.
.. TODO the link below is broken
The dilatation :math:`\theta` for each peridynamic particle :math:`i` is The dilatation :math:`\theta` for each peridynamic particle :math:`i` is
calculated as a sum over its neighbors with unbroken bonds, where the calculated as a sum over its neighbors with unbroken bonds, where the
contribution of the :math:`ij` pair is a function of the change in bond length contribution of the :math:`ij` pair is a function of the change in bond length
@ -38,7 +41,8 @@ fraction of the particles and an influence function. See the
`PDLAMMPS user guide <http://www.sandia.gov/~mlparks/papers/PDLAMMPS.pdf>`_ for `PDLAMMPS user guide <http://www.sandia.gov/~mlparks/papers/PDLAMMPS.pdf>`_ for
a formal definition of dilatation. a formal definition of dilatation.
This command can only be used with a subset of the Peridynamic :doc:`pair styles <pair_peri>`: peri/lps, peri/ves and peri/eps. This command can only be used with a subset of the Peridynamic
:doc:`pair styles <pair_peri>`: peri/lps, peri/ves and peri/eps.
The dilatation value will be 0.0 for atoms not in the specified The dilatation value will be 0.0 for atoms not in the specified
compute group. compute group.
@ -56,9 +60,9 @@ The per-atom vector values are unitless numbers :math:`(\theta \ge 0.0)`.
Restrictions Restrictions
"""""""""""" """"""""""""
This compute is part of the PERI package. It is only enabled if This compute is part of the PERI package. It is only enabled if LAMMPS
LAMMPS was built with that package. See the was built with that package. See the :doc:`Build package
:doc:`Build package <Build_package>` page for more info. <Build_package>` page for more info.
Related commands Related commands
"""""""""""""""" """"""""""""""""

View File

@ -154,25 +154,25 @@ which must be installed on your system when building LAMMPS for use
with this compute. See instructions on obtaining and installing the with this compute. See instructions on obtaining and installing the
Voro++ software in the src/VORONOI/README file. Voro++ software in the src/VORONOI/README file.
.. _voronoi: http://math.lbl.gov/voro++/ .. _voronoi: https://math.lbl.gov/voro++/
.. note:: .. note::
The calculation of Voronoi volumes is performed by each The calculation of Voronoi volumes is performed by each processor for
processor for the atoms it owns, and includes the effect of ghost the atoms it owns, and includes the effect of ghost atoms stored by
atoms stored by the processor. This assumes that the Voronoi cells of the processor. This assumes that the Voronoi cells of owned atoms
owned atoms are not affected by atoms beyond the ghost atom cut-off are not affected by atoms beyond the ghost atom cut-off distance.
distance. This is usually a good assumption for liquid and solid This is usually a good assumption for liquid and solid systems, but
systems, but may lead to underestimation of Voronoi volumes in low may lead to underestimation of Voronoi volumes in low density
density systems. By default, the set of ghost atoms stored by each systems. By default, the set of ghost atoms stored by each processor
processor is determined by the cutoff used for is determined by the cutoff used for :doc:`pair_style <pair_style>`
:doc:`pair_style <pair_style>` interactions. The cutoff can be set interactions. The cutoff can be set explicitly via the
explicitly via the :doc:`comm_modify cutoff <comm_modify>` command. The :doc:`comm_modify cutoff <comm_modify>` command. The Voronoi cells
Voronoi cells for atoms adjacent to empty regions will extend into for atoms adjacent to empty regions will extend into those regions up
those regions up to the communication cutoff in :math:`x`, :math:`y`, or to the communication cutoff in :math:`x`, :math:`y`, or :math:`z`.
:math:`z`. In that situation, an exterior face is created at the cutoff In that situation, an exterior face is created at the cutoff distance
distance normal to the :math:`x`, :math:`y`, or :math:`z` direction. normal to the :math:`x`, :math:`y`, or :math:`z` direction. For
For triclinic systems, the exterior face is parallel to the corresponding triclinic systems, the exterior face is parallel to the corresponding
reciprocal lattice vector. reciprocal lattice vector.
.. note:: .. note::

View File

@ -480,7 +480,7 @@ style.
---------- ----------
Note that *atom*, *custom*, *dcd*, *xtc*, and *xyz* style dump files Note that *atom*, *custom*, *dcd*, *xtc*, and *xyz* style dump files
can be read directly by `VMD <http://www.ks.uiuc.edu/Research/vmd>`_, a can be read directly by `VMD <https://www.ks.uiuc.edu/Research/vmd>`_, a
popular molecular viewing program. popular molecular viewing program.
---------- ----------

View File

@ -64,7 +64,7 @@ stored within the same file by defining several dumps. A dump that
refers (via *file_from*) to an already open dump ID and that concerns refers (via *file_from*) to an already open dump ID and that concerns
another particle group must specify *create_group yes*. another particle group must specify *create_group yes*.
.. _h5md: http://nongnu.org/h5md/ .. _h5md: https://nongnu.org/h5md/
Each data element is written every N\*N_element steps. For *image*, no Each data element is written every N\*N_element steps. For *image*, no
sub-interval is needed as it must be present at the same interval as sub-interval is needed as it must be present at the same interval as
@ -113,7 +113,7 @@ the `HDF5 <HDF5-ws_>`_ library installed (C bindings are sufficient) on
your system. The library ch5md is compiled with the h5cc wrapper your system. The library ch5md is compiled with the h5cc wrapper
provided by the HDF5 library. provided by the HDF5 library.
.. _HDF5-ws: http://www.hdfgroup.org/HDF5/ .. _HDF5-ws: https://www.hdfgroup.org/solutions/hdf5/
---------- ----------
@ -129,4 +129,4 @@ Related commands
**(de Buyl)** de Buyl, Colberg and Hofling, H5MD: A structured, **(de Buyl)** de Buyl, Colberg and Hofling, H5MD: A structured,
efficient, and portable file format for molecular data, efficient, and portable file format for molecular data,
Comp. Phys. Comm. 185(6), 1546-1553 (2014) - Comp. Phys. Comm. 185(6), 1546-1553 (2014) -
`[arXiv:1308.6382] <http://arxiv.org/abs/1308.6382/>`_. `[arXiv:1308.6382] <https://arxiv.org/abs/1308.6382/>`_.

View File

@ -212,7 +212,7 @@ is used.
Similarly, the format of the resulting movie is chosen with the Similarly, the format of the resulting movie is chosen with the
*movie* dump style. This is handled by the underlying FFmpeg converter *movie* dump style. This is handled by the underlying FFmpeg converter
and thus details have to be looked up in the `FFmpeg documentation and thus details have to be looked up in the `FFmpeg documentation
<http://ffmpeg.org/ffmpeg.html>`_. Typical examples are: .avi, .mpg, <https://ffmpeg.org/ffmpeg.html>`_. Typical examples are: .avi, .mpg,
.m4v, .mp4, .mkv, .flv, .mov, .gif Additional settings of the movie .m4v, .mp4, .mkv, .flv, .mov, .gif Additional settings of the movie
compression like bitrate and framerate can be set using the compression like bitrate and framerate can be set using the
dump_modify command as described below. dump_modify command as described below.
@ -642,7 +642,7 @@ MPEG or other movie file you can use:
cat snap.*.ppm | ffmpeg -y -f image2pipe -c:v ppm -i - -b:v 2400k movie.avi cat snap.*.ppm | ffmpeg -y -f image2pipe -c:v ppm -i - -b:v 2400k movie.avi
Front ends for FFmpeg exist for multiple platforms. For more Front ends for FFmpeg exist for multiple platforms. For more
information see the `FFmpeg homepage <http://www.ffmpeg.org/>`_ information see the `FFmpeg homepage <https://www.ffmpeg.org/>`_
---------- ----------

View File

@ -881,7 +881,7 @@ levels that sacrifice compression for performance. 0 is the default,
positive levels are 1 to 22, with 22 being the most expensive positive levels are 1 to 22, with 22 being the most expensive
compression. Zstd promises higher compression/decompression speeds for compression. Zstd promises higher compression/decompression speeds for
similar compression ratios. For more details see similar compression ratios. For more details see
`http://facebook.github.io/zstd/`. `https://facebook.github.io/zstd/`.
In addition, Zstd compressed files can include a checksum of the In addition, Zstd compressed files can include a checksum of the
entire contents. The Zstd enabled dump styles enable this feature by entire contents. The Zstd enabled dump styles enable this feature by

View File

@ -34,7 +34,7 @@ Dump a snapshot of atom coordinates and selected additional quantities
to one or more files every N timesteps in one of several formats. to one or more files every N timesteps in one of several formats.
Only information for atoms in the specified group is dumped. This Only information for atoms in the specified group is dumped. This
specific dump style uses molfile plugins that are bundled with the specific dump style uses molfile plugins that are bundled with the
`VMD <http://www.ks.uiuc.edu/Research/vmd>`_ molecular visualization and `VMD <https://www.ks.uiuc.edu/Research/vmd>`_ molecular visualization and
analysis program. analysis program.
Unless the filename contains a \* character, the output will be written Unless the filename contains a \* character, the output will be written

View File

@ -48,21 +48,17 @@ rank.
NetCDF files can be directly visualized via the following tools: NetCDF files can be directly visualized via the following tools:
Ovito (http://www.ovito.org/). Ovito supports the AMBER convention and * Ovito (https://www.ovito.org/). Ovito supports the AMBER convention and
all extensions of this dump style. all extensions of this dump style.
* VMD (https://www.ks.uiuc.edu/Research/vmd/).
* VMD (http://www.ks.uiuc.edu/Research/vmd/).
* AtomEye (http://www.libatoms.org/). The libAtoms version of AtomEye
contains a NetCDF reader that is not present in the standard
distribution of AtomEye.
In addition to per-atom data, :doc:`thermo <thermo>` data can be included in the In addition to per-atom data, :doc:`thermo <thermo>` data can be included in the
dump file. The data included in the dump file is identical to the data specified dump file. The data included in the dump file is identical to the data specified
by :doc:`thermo_style <thermo_style>`. by :doc:`thermo_style <thermo_style>`.
.. _netcdf-home: http://www.unidata.ucar.edu/software/netcdf/ .. _netcdf-home: https://www.unidata.ucar.edu/software/netcdf/
.. _pnetcdf-home: http://trac.mcs.anl.gov/projects/parallel-netcdf/ .. _pnetcdf-home: https://trac.mcs.anl.gov/projects/parallel-netcdf/
---------- ----------

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@ -29,8 +29,9 @@ Description
""""""""""" """""""""""
Dump a snapshot of atom quantities to one or more files every :math:`N` Dump a snapshot of atom quantities to one or more files every :math:`N`
timesteps in a format readable by the `VTK visualization toolkit <http://www.vtk.org>`_ or other visualization tools that use it, timesteps in a format readable by the `VTK visualization toolkit
such as `ParaView <http://www.paraview.org>`_. The time steps on which dump <https://www.vtk.org>`_ or other visualization tools that use it, such
as `ParaView <https://www.paraview.org>`_. The time steps on which dump
output is written can also be controlled by a variable; see the output is written can also be controlled by a variable; see the
:doc:`dump_modify every <dump_modify>` command for details. :doc:`dump_modify every <dump_modify>` command for details.
@ -38,8 +39,8 @@ This dump style is similar to :doc:`dump_style custom <dump>` but uses
the VTK library to write data to VTK simple legacy or XML format, the VTK library to write data to VTK simple legacy or XML format,
depending on the filename extension specified for the dump file. This depending on the filename extension specified for the dump file. This
can be either *\*.vtk* for the legacy format or *\*.vtp* and *\*.vtu*, can be either *\*.vtk* for the legacy format or *\*.vtp* and *\*.vtu*,
respectively, for XML format; see the respectively, for XML format; see the `VTK homepage
`VTK homepage <http://www.vtk.org/VTK/img/file-formats.pdf>`_ for a detailed <https://www.vtk.org/VTK/img/file-formats.pdf>`_ for a detailed
description of these formats. Since this naming convention conflicts description of these formats. Since this naming convention conflicts
with the way binary output is usually specified (see below), the with the way binary output is usually specified (see below), the
:doc:`dump_modify binary <dump_modify>` command allows setting of a :doc:`dump_modify binary <dump_modify>` command allows setting of a
@ -61,14 +62,15 @@ determine the kind of output.
.. warning:: .. warning::
Unless the :doc:`dump_modify sort <dump_modify>` option Unless the :doc:`dump_modify sort <dump_modify>` option is invoked,
is invoked, the lines of atom information written to dump files will the lines of atom information written to dump files will be in an
be in an indeterminate order for each snapshot. This is even true indeterminate order for each snapshot. This is even true when
when running on a single processor, if the :doc:`atom_modify sort <atom_modify>` option is on, which it is by default. In this running on a single processor, if the :doc:`atom_modify sort
case atoms are re-ordered periodically during a simulation, due to <atom_modify>` option is on, which it is by default. In this case
spatial sorting. It is also true when running in parallel, because atoms are re-ordered periodically during a simulation, due to spatial
data for a single snapshot is collected from multiple processors, each sorting. It is also true when running in parallel, because data for
of which owns a subset of the atoms. a single snapshot is collected from multiple processors, each of
which owns a subset of the atoms.
For the *vtk* style, sorting is off by default. See the For the *vtk* style, sorting is off by default. See the
:doc:`dump_modify <dump_modify>` page for details. :doc:`dump_modify <dump_modify>` page for details.

View File

@ -78,7 +78,7 @@ example of how this is done. This sample application performs
classical MD using quantum forces computed by a density functional classical MD using quantum forces computed by a density functional
code `Quest <quest_>`_. code `Quest <quest_>`_.
.. _quest: http://dft.sandia.gov/Quest .. _quest: https://dft.sandia.gov/Quest
---------- ----------

View File

@ -159,7 +159,7 @@ Related commands
.. _GLE4MD: .. _GLE4MD:
**(GLE4MD)** `http://gle4md.org/ <http://gle4md.org/>`_ **(GLE4MD)** `https://gle4md.org/ <https://gle4md.org/>`_
.. _Ceriotti2: .. _Ceriotti2:

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@ -51,16 +51,11 @@ from the main execution thread and potentially lower the inferred
latencies for slow communication links. This feature has only been latencies for slow communication links. This feature has only been
tested under linux. tested under linux.
There are example scripts for using this package with LAMMPS in The source code for this fix includes code developed by the Theoretical
examples/PACKAGES/imd. Additional examples and a driver for use with the and Computational Biophysics Group in the Beckman Institute for Advanced
Novint Falcon game controller as haptic device can be found at: Science and Technology at the University of Illinois at
http://sites.google.com/site/akohlmey/software/vrpn-icms. Urbana-Champaign. We thank them for providing a software interface that
allows codes like LAMMPS to hook to `VMD <VMD_>`_.
The source code for this fix includes code developed by the
Theoretical and Computational Biophysics Group in the Beckman
Institute for Advanced Science and Technology at the University of
Illinois at Urbana-Champaign. We thank them for providing a software
interface that allows codes like LAMMPS to hook to `VMD <VMD_>`_.
Upon initialization of the fix, it will open a communication port on Upon initialization of the fix, it will open a communication port on
the node with MPI task 0 and wait for an incoming connection. As soon the node with MPI task 0 and wait for an incoming connection. As soon
@ -117,40 +112,40 @@ VMD are the following:
In the Mouse menu of the VMD Main window, select "Mouse -> Force -> In the Mouse menu of the VMD Main window, select "Mouse -> Force ->
Atom". You may alternately select "Residue", or "Fragment" to apply Atom". You may alternately select "Residue", or "Fragment" to apply
forces to whole residues or fragments. Your mouse can now be used to forces to whole residues or fragments. Your mouse can now be used to
apply forces to your simulation. Click on an atom, residue, or apply forces to your simulation. Click on an atom, residue, or fragment
fragment and drag to apply a force. Click quickly without moving the and drag to apply a force. Click quickly without moving the mouse to
mouse to turn the force off. You can also use a variety of 3D position turn the force off. You can also use a variety of 3D position trackers
trackers to apply forces to your simulation. Game controllers or haptic to apply forces to your simulation. Game controllers or haptic devices
devices with force-feedback such as the Novint Falcon or Sensable with force-feedback such as the Novint Falcon or Sensable PHANTOM allow
PHANTOM allow you to feel the resistance due to inertia or interactions you to feel the resistance due to inertia or interactions with neighbors
with neighbors that the atoms experience you are trying to move, as if that the atoms experience you are trying to move, as if they were real
they were real objects. See the `VMD IMD Homepage <imdvmd_>`_ and the objects. See the `VMD IMD Homepage <imdvmd_>`_ for more details.
`VRPN-ICMS Homepage <vrpnicms_>`_ for more details.
If IMD control messages are received, a line of text describing the If IMD control messages are received, a line of text describing the
message and its effect will be printed to the LAMMPS output screen, if message and its effect will be printed to the LAMMPS output screen, if
screen output is active. screen output is active.
.. _VMD: http://www.ks.uiuc.edu/Research/vmd .. _VMD: https://www.ks.uiuc.edu/Research/vmd
.. _imdvmd: http://www.ks.uiuc.edu/Research/vmd/imd/ .. _imdvmd: https://www.ks.uiuc.edu/Research/vmd/imd/
.. _vrpnicms: http://sites.google.com/site/akohlmey/software/vrpn-icms
Restart, fix_modify, output, run start/stop, minimize info Restart, fix_modify, output, run start/stop, minimize info
""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" """""""""""""""""""""""""""""""""""""""""""""""""""""""""""
No information about this fix is written to :doc:`binary restart files <restart>`. None of the :doc:`fix_modify <fix_modify>` options No information about this fix is written to :doc:`binary restart files
are relevant to this fix. No global scalar or vector or per-atom <restart>`. None of the :doc:`fix_modify <fix_modify>` options are
quantities are stored by this fix for access by various :doc:`output commands <Howto_output>`. No parameter of this fix can be used relevant to this fix. No global scalar or vector or per-atom quantities
with the *start/stop* keywords of the :doc:`run <run>` command. This are stored by this fix for access by various :doc:`output commands
fix is not invoked during :doc:`energy minimization <minimize>`. <Howto_output>`. No parameter of this fix can be used with the
*start/stop* keywords of the :doc:`run <run>` command. This fix is not
invoked during :doc:`energy minimization <minimize>`.
Restrictions Restrictions
"""""""""""" """"""""""""
This fix is part of the MISC package. It is only enabled if This fix is part of the MISC package. It is only enabled if LAMMPS was
LAMMPS was built with that package. See the :doc:`Build package <Build_package>` page for more info. built with that package. See the :doc:`Build package <Build_package>`
page for more info.
When used in combination with VMD, a topology or coordinate file has When used in combination with VMD, a topology or coordinate file has
to be loaded, which matches (in number and ordering of atoms) the to be loaded, which matches (in number and ordering of atoms) the

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@ -111,4 +111,4 @@ Related commands
.. _ipihome: .. _ipihome:
**(IPI)** **(IPI)**
`http://epfl-cosmo.github.io/gle4md/index.html?page=ipi <http://epfl-cosmo.github.io/gle4md/index.html?page=ipi>`_ `https://ipi-code.org <https://ipi-code.org>`_

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@ -108,4 +108,4 @@ every = 0, tchain = 3
.. _Paquay2: .. _Paquay2:
**(Paquay)** Paquay and Kusters, Biophys. J., 110, 6, (2016). **(Paquay)** Paquay and Kusters, Biophys. J., 110, 6, (2016).
preprint available at `arXiv:1411.3019 <http://arxiv.org/abs/1411.3019/>`_. preprint available at `arXiv:1411.3019 <https://arxiv.org/abs/1411.3019/>`_.

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@ -82,4 +82,4 @@ Related commands
.. _Paquay3: .. _Paquay3:
**(Paquay)** Paquay and Kusters, Biophys. J., 110, 6, (2016). **(Paquay)** Paquay and Kusters, Biophys. J., 110, 6, (2016).
preprint available at `arXiv:1411.3019 <http://arxiv.org/abs/1411.3019/>`_. preprint available at `arXiv:1411.3019 <https://arxiv.org/abs/1411.3019/>`_.

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@ -134,7 +134,7 @@ for other systems, *nasr* = 10 is typically sufficient.
The *map_file* contains the mapping information between the lattice The *map_file* contains the mapping information between the lattice
indices and the atom IDs, which tells the code which atom sits at indices and the atom IDs, which tells the code which atom sits at
which lattice point; the lattice indices start from 0. An auxiliary which lattice point; the lattice indices start from 0. An auxiliary
code, `latgen <http://code.google.com/p/latgen>`_, can be employed to code, `latgen <https://code.google.com/p/latgen>`_, can be employed to
generate the compatible map file for various crystals. generate the compatible map file for various crystals.
In case one simulates a non-periodic system, where the whole simulation In case one simulates a non-periodic system, where the whole simulation

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@ -31,7 +31,7 @@ wave DFT package. Electrostatic coupling is in preparation and the
interface has been written in a manner that coupling to other QM codes interface has been written in a manner that coupling to other QM codes
should be possible without changes to LAMMPS itself. should be possible without changes to LAMMPS itself.
.. _espresso: http://www.quantum-espresso.org .. _espresso: https://www.quantum-espresso.org
The interface code for this is in the lib/qmmm directory of the LAMMPS The interface code for this is in the lib/qmmm directory of the LAMMPS
distribution and is being made available at this early stage of distribution and is being made available at this early stage of

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@ -314,9 +314,10 @@ pressure simulation with MSM will cause the code to run slower.
---------- ----------
The *scafacos* style is a wrapper on the `ScaFaCoS Coulomb solver library <http://www.scafacos.de>`_ which provides a variety of solver The *scafacos* style is a wrapper on the `ScaFaCoS Coulomb solver
methods which can be used with LAMMPS. The paper by :ref:`(Sutman) <Sutmann2014>` library <http://www.scafacos.de>`_ which provides a variety of solver
gives an overview of ScaFaCoS. methods which can be used with LAMMPS. The paper by :ref:`(Sutman)
<Sutmann2014>` gives an overview of ScaFaCoS.
ScaFaCoS was developed by a consortium of German research facilities ScaFaCoS was developed by a consortium of German research facilities
with a BMBF (German Ministry of Science and Education) funded project with a BMBF (German Ministry of Science and Education) funded project

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@ -54,7 +54,7 @@ command to specify them.
**ADP potentials are available from:** **ADP potentials are available from:**
* The NIST WWW site at http://www.ctcms.nist.gov/potentials. * The NIST WWW site at https://www.ctcms.nist.gov/potentials.
Note that ADP potentials obtained from NIST must be converted Note that ADP potentials obtained from NIST must be converted
into the extended DYNAMO *setfl* format discussed below. into the extended DYNAMO *setfl* format discussed below.
* The OpenKIM Project at * The OpenKIM Project at

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@ -110,7 +110,7 @@ These pair styles compute Lennard Jones (LJ) and Coulombic
interactions with additional switching or shifting functions that ramp interactions with additional switching or shifting functions that ramp
the energy and/or force smoothly to zero between an inner and outer the energy and/or force smoothly to zero between an inner and outer
cutoff. They are implementations of the widely used CHARMM force cutoff. They are implementations of the widely used CHARMM force
field used in the `CHARMM <http://www.scripps.edu/brooks>`_ MD code (and field used in the `CHARMM <https://www.charmm.org>`_ MD code (and
others). See :ref:`(MacKerell) <pair-MacKerell>` for a description of the others). See :ref:`(MacKerell) <pair-MacKerell>` for a description of the
CHARMM force field. CHARMM force field.

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@ -122,15 +122,11 @@ are parameterized in terms of LAMMPS :doc:`metal units <units>`.
EAM potential files list atomic masses; thus you do not need to use EAM potential files list atomic masses; thus you do not need to use
the :doc:`mass <mass>` command to specify them. the :doc:`mass <mass>` command to specify them.
There are several WWW sites that distribute and document EAM There are web sites that distribute and document EAM potentials stored
potentials stored in DYNAMO or other formats: in DYNAMO or other formats:
.. parsed-literal:: * https://www.ctcms.nist.gov/potentials
* https://openkim.org
http://www.ctcms.nist.gov/potentials
http://cst-www.nrl.navy.mil/ccm6/ap
http://enpub.fulton.asu.edu/cms/potentials/main/main.htm
https://openkim.org
These potentials should be usable with LAMMPS, though the alternate These potentials should be usable with LAMMPS, though the alternate
formats would need to be converted to the DYNAMO format used by LAMMPS formats would need to be converted to the DYNAMO format used by LAMMPS

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@ -53,7 +53,7 @@ Description
The *lj/gromacs* styles compute shifted LJ and Coulombic interactions The *lj/gromacs* styles compute shifted LJ and Coulombic interactions
with an additional switching function S(r) that ramps the energy and force with an additional switching function S(r) that ramps the energy and force
smoothly to zero between an inner and outer cutoff. It is a commonly smoothly to zero between an inner and outer cutoff. It is a commonly
used potential in the `GROMACS <http://www.gromacs.org>`_ MD code and for used potential in the `GROMACS <https://www.gromacs.org>`_ MD code and for
the coarse-grained models of :ref:`(Marrink) <Marrink>`. the coarse-grained models of :ref:`(Marrink) <Marrink>`.
.. math:: .. math::

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@ -426,6 +426,8 @@ none
**(Gullet)** Gullet, Wagner, Slepoy, SANDIA Report 2003-8782 (2003). **(Gullet)** Gullet, Wagner, Slepoy, SANDIA Report 2003-8782 (2003).
This report may be accessed on-line via `this link <sandreport_>`_. This report may be accessed on-line via `this link <sandreport_>`_.
.. TODO the following URL is not accessible
.. _sandreport: http://infoserve.sandia.gov/sand_doc/2003/038782.pdf .. _sandreport: http://infoserve.sandia.gov/sand_doc/2003/038782.pdf
.. _Lee: .. _Lee:

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@ -66,10 +66,14 @@ peridynamic viscoelastic solid (VES) model.
Style *peri/eps* implements the Peridynamic state-based elastic-plastic Style *peri/eps* implements the Peridynamic state-based elastic-plastic
solid (EPS) model. solid (EPS) model.
The canonical papers on Peridynamics are :ref:`(Silling 2000) <Silling2000>` .. TODO the following URL is not valid
and :ref:`(Silling 2007) <Silling2007>`. The implementation of Peridynamics
in LAMMPS is described in :ref:`(Parks) <Parks>`. Also see the `PDLAMMPS user guide <http://www.sandia.gov/~mlparks/papers/PDLAMMPS.pdf>`_ for The canonical papers on Peridynamics are :ref:`(Silling 2000)
more details about its implementation. <Silling2000>` and :ref:`(Silling 2007) <Silling2007>`. The
implementation of Peridynamics in LAMMPS is described in :ref:`(Parks)
<Parks>`. Also see the `PDLAMMPS user guide
<http://www.sandia.gov/~mlparks/papers/PDLAMMPS.pdf>`_ for more details
about its implementation.
The peridynamic VES and EPS models in PDLAMMPS were implemented by The peridynamic VES and EPS models in PDLAMMPS were implemented by
R. Rahman and J. T. Foster at University of Texas at San Antonio. The R. Rahman and J. T. Foster at University of Texas at San Antonio. The

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@ -49,11 +49,12 @@ A QUIP potential is fully specified by the filename which contains the
parameters of the potential in XML format, the initialization string, parameters of the potential in XML format, the initialization string,
and the map of atomic numbers. and the map of atomic numbers.
GAP potentials can be obtained from the Data repository section of GAP potentials can be obtained from the `GAP models and databases page
`http://www.libatoms.org <http://www.libatoms.org>`_, where the on the libAtoms homepage `https://libatoms.github.io
appropriate initialization strings are also advised. The list of <https://libatoms.github.io/GAP/data.html>`_, where the appropriate
atomic numbers must be matched to the LAMMPS atom types specified in initialization strings are also advised. The list of atomic numbers must
the LAMMPS data file or elsewhere. be matched to the LAMMPS atom types specified in the LAMMPS data file or
elsewhere.
Two examples input scripts are provided in the examples/PACKAGES/quip Two examples input scripts are provided in the examples/PACKAGES/quip
directory. directory.

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@ -397,4 +397,4 @@ Default
The option defaults are box = yes, timestep = yes, replace = yes, purge = no, The option defaults are box = yes, timestep = yes, replace = yes, purge = no,
trim = no, add = no, scaled = no, wrapped = yes, and format = native. trim = no, add = no, scaled = no, wrapped = yes, and format = native.
.. _vmd: http://www.ks.uiuc.edu/Research/vmd .. _vmd: https://www.ks.uiuc.edu/Research/vmd