convert URLs to https where possible, check URLs for bit rot and update or remove
This commit is contained in:
@ -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)**
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||||||
`http://gle4md.org/ <http://gle4md.org/>`_
|
`https://gle4md.org/ <https://gle4md.org/>`_
|
||||||
|
|
||||||
**(Gao)**
|
**(Gao)**
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||||||
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)**
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||||||
`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)**
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||||||
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
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|||||||
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)**
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||||||
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)**
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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.
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The unit testing facility is integrated into the CMake build process
|
The unit testing facility is integrated into the CMake build process
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of the LAMMPS source code distribution itself. It can be enabled by
|
of the LAMMPS source code distribution itself. It can be enabled by
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setting ``-D ENABLE_TESTING=on`` during the CMake configuration step.
|
setting ``-D ENABLE_TESTING=on`` during the CMake configuration step.
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It requires the `YAML <http://pyyaml.org/>`_ library and development
|
It requires the `YAML <https://pyyaml.org/>`_ library and development
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headers (if those are not found locally a recent version will be
|
headers (if those are not found locally a recent version will be
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downloaded and compiled along with LAMMPS and the test program) to
|
downloaded and compiled along with LAMMPS and the test program) to
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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:
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|
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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
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library of KIM models (interatomic potentials).
|
library of KIM models (interatomic potentials).
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See `Obtaining KIM Models <http://openkim.org/doc/usage/obtaining-models>`_ to
|
See `Obtaining KIM Models <https://openkim.org/doc/usage/obtaining-models>`_ to
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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.
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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
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|
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@ -432,7 +432,7 @@ Enabling the extra unit tests have some requirements,
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``EAM_Dynamo_MendelevAckland_2007v3_Zr__MO_004835508849_000``,
|
``EAM_Dynamo_MendelevAckland_2007v3_Zr__MO_004835508849_000``,
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``EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005``, and
|
``EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005``, and
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``LennardJones612_UniversalShifted__MO_959249795837_003`` KIM models.
|
``LennardJones612_UniversalShifted__MO_959249795837_003`` KIM models.
|
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See `Obtaining KIM Models <http://openkim.org/doc/usage/obtaining-models>`_
|
See `Obtaining KIM Models <https://openkim.org/doc/usage/obtaining-models>`_
|
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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
|
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Models or see
|
Models or see
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`Installing KIM Models <https://openkim.org/doc/usage/obtaining-models/#installing_models>`_
|
`Installing KIM Models <https://openkim.org/doc/usage/obtaining-models/#installing_models>`_
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@ -1053,7 +1053,7 @@ VORONOI package
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-----------------------------
|
-----------------------------
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|
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To build with this package, you must download and build the
|
To build with this package, you must download and build the
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`Voro++ library <http://math.lbl.gov/voro++>`_ or install a
|
`Voro++ library <https://math.lbl.gov/voro++>`_ or install a
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binary package provided by your operating system.
|
binary package provided by your operating system.
|
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|
|
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.. tabs::
|
.. tabs::
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@ -176,7 +176,7 @@ math expressions transparently into embedded images.
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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
|
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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
|
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``ebook-convert`` tool from the "calibre" software
|
``ebook-convert`` tool from the "calibre" software
|
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installed. `http://calibre-ebook.com/ <http://calibre-ebook.com/>`_
|
installed. `https://calibre-ebook.com/ <https://calibre-ebook.com/>`_
|
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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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|
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@ -111,26 +111,25 @@ LAMMPS can use them if they are available on your system.
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files in its default search path. You must specify ``FFT_LIB``
|
files in its default search path. You must specify ``FFT_LIB``
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with the appropriate FFT libraries to include in the link.
|
with the appropriate FFT libraries to include in the link.
|
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|
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The `KISS FFT library <http://kissfft.sf.net>`_ is included in the LAMMPS
|
The `KISS FFT library <https://github.com/mborgerding/kissfft>`_ is
|
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distribution. It is portable across all platforms. Depending on the size
|
included in the LAMMPS distribution. It is portable across all
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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
|
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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
|
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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.
|
||||||
|
|
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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
|
||||||
|
|||||||
@ -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
|
||||||
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
|
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
|
||||||
|
|||||||
@ -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>`_
|
||||||
|
|
||||||
|
|||||||
@ -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
|
||||||
|
|||||||
@ -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
|
||||||
|
|||||||
@ -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/>`_.
|
||||||
|
|||||||
@ -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>`_.
|
||||||
|
|
||||||
----------
|
----------
|
||||||
|
|
||||||
|
|||||||
@ -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>`_.
|
||||||
|
|
||||||
----------
|
----------
|
||||||
|
|
||||||
|
|||||||
@ -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>`_.
|
||||||
|
|
||||||
----------
|
----------
|
||||||
|
|
||||||
|
|||||||
@ -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
|
||||||
|
|||||||
@ -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
|
||||||
|
|||||||
@ -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
|
||||||
|
|||||||
@ -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:
|
||||||
|
|
||||||
|
|||||||
@ -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
|
||||||
|
|||||||
@ -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:
|
||||||
|
|
||||||
|
|||||||
@ -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.
|
||||||
|
|||||||
@ -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.
|
||||||
|
|
||||||
|
|||||||
@ -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.
|
||||||
|
|||||||
@ -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
|
||||||
|
|||||||
@ -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
|
||||||
|
|||||||
@ -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.
|
||||||
|
|||||||
@ -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
|
||||||
"""""""""""""""""""""""""""""""
|
"""""""""""""""""""""""""""""""
|
||||||
|
|||||||
@ -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
|
||||||
|
|||||||
@ -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
|
||||||
""""""""""""""""
|
""""""""""""""""
|
||||||
|
|||||||
@ -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
|
||||||
""""""""""""""""
|
""""""""""""""""
|
||||||
|
|||||||
@ -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::
|
||||||
|
|||||||
@ -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.
|
||||||
|
|
||||||
----------
|
----------
|
||||||
|
|||||||
@ -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/>`_.
|
||||||
|
|||||||
@ -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/>`_
|
||||||
|
|
||||||
----------
|
----------
|
||||||
|
|
||||||
|
|||||||
@ -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
|
||||||
|
|||||||
@ -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
|
||||||
|
|||||||
@ -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/
|
||||||
|
|
||||||
----------
|
----------
|
||||||
|
|
||||||
|
|||||||
@ -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.
|
||||||
|
|||||||
@ -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
|
||||||
|
|
||||||
----------
|
----------
|
||||||
|
|
||||||
|
|||||||
@ -159,7 +159,7 @@ Related commands
|
|||||||
|
|
||||||
.. _GLE4MD:
|
.. _GLE4MD:
|
||||||
|
|
||||||
**(GLE4MD)** `http://gle4md.org/ <http://gle4md.org/>`_
|
**(GLE4MD)** `https://gle4md.org/ <https://gle4md.org/>`_
|
||||||
|
|
||||||
.. _Ceriotti2:
|
.. _Ceriotti2:
|
||||||
|
|
||||||
|
|||||||
@ -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
|
||||||
|
|||||||
@ -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>`_
|
||||||
|
|||||||
@ -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/>`_.
|
||||||
|
|||||||
@ -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/>`_.
|
||||||
|
|||||||
@ -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
|
||||||
|
|||||||
@ -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
|
||||||
|
|||||||
@ -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
|
||||||
|
|||||||
@ -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
|
||||||
|
|||||||
@ -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.
|
||||||
|
|
||||||
|
|||||||
@ -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
|
||||||
|
|||||||
@ -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::
|
||||||
|
|||||||
@ -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:
|
||||||
|
|||||||
@ -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
|
||||||
|
|||||||
@ -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.
|
||||||
|
|||||||
@ -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
|
||||||
|
|||||||
Reference in New Issue
Block a user