git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7356 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
@ -69,7 +69,7 @@ The speed-up due to GPU usage depends on a variety of factors, as
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discussed below.
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discussed below.
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</P>
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</P>
|
||||||
<P>To see what styles are currently available in each of the accelerated
|
<P>To see what styles are currently available in each of the accelerated
|
||||||
packages, see <A HREF = "Section_commands.html#cmd_5">this section</A> of the
|
packages, see <A HREF = "Section_commands.html#cmd_5">Section_commands 5</A> of the
|
||||||
manual. A list of accelerated styles is included in the pair, fix,
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manual. A list of accelerated styles is included in the pair, fix,
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compute, and kspace sections.
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compute, and kspace sections.
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</P>
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</P>
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||||||
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@ -66,7 +66,7 @@ The speed-up due to GPU usage depends on a variety of factors, as
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discussed below.
|
discussed below.
|
||||||
|
|
||||||
To see what styles are currently available in each of the accelerated
|
To see what styles are currently available in each of the accelerated
|
||||||
packages, see "this section"_Section_commands.html#cmd_5 of the
|
packages, see "Section_commands 5"_Section_commands.html#cmd_5 of the
|
||||||
manual. A list of accelerated styles is included in the pair, fix,
|
manual. A list of accelerated styles is included in the pair, fix,
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compute, and kspace sections.
|
compute, and kspace sections.
|
||||||
|
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@ -674,9 +674,9 @@ of the Python wrapper provided with LAMMPS that operates through the
|
|||||||
LAMMPS library interface.
|
LAMMPS library interface.
|
||||||
</P>
|
</P>
|
||||||
<P>The files src/library.cpp and library.h contain the C-style interface
|
<P>The files src/library.cpp and library.h contain the C-style interface
|
||||||
to LAMMPS. See <A HREF = "Section_howto.html#howto_19">this section</A> of the manual
|
to LAMMPS. See <A HREF = "Section_howto.html#howto_19">Section_howto 19</A> of the
|
||||||
for a description of the interface and how to extend it for your
|
manual for a description of the interface and how to extend it for
|
||||||
needs.
|
your needs.
|
||||||
</P>
|
</P>
|
||||||
<P>Note that the lammps_open() function that creates an instance of
|
<P>Note that the lammps_open() function that creates an instance of
|
||||||
LAMMPS takes an MPI communicator as an argument. This means that
|
LAMMPS takes an MPI communicator as an argument. This means that
|
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@ -1658,10 +1658,10 @@ converge and requires careful post-processing <A HREF = "#Shinoda">(Shinoda)</A>
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|
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<A NAME = "howto_19"></A><H4>6.19 Library interface to LAMMPS
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<A NAME = "howto_19"></A><H4>6.19 Library interface to LAMMPS
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||||||
</H4>
|
</H4>
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||||||
<P>As described in <A HREF = "Section_start.html#start_4">this section</A>, LAMMPS can
|
<P>As described in <A HREF = "Section_start.html#start_4">Section_start 4</A>, LAMMPS
|
||||||
be built as a library, so that it can be called by another code, used
|
can be built as a library, so that it can be called by another code,
|
||||||
in a <A HREF = "Section_howto.html#howto_10">coupled manner</A> with other codes, or
|
used in a <A HREF = "Section_howto.html#howto_10">coupled manner</A> with other
|
||||||
driven through a <A HREF = "Section_python.html">Python interface</A>.
|
codes, or driven through a <A HREF = "Section_python.html">Python interface</A>.
|
||||||
</P>
|
</P>
|
||||||
<P>All of these methodologies use a C-style interface to LAMMPS that is
|
<P>All of these methodologies use a C-style interface to LAMMPS that is
|
||||||
provided in the files src/library.cpp and src/library.h. The
|
provided in the files src/library.cpp and src/library.h. The
|
||||||
|
|||||||
@ -668,9 +668,9 @@ of the Python wrapper provided with LAMMPS that operates through the
|
|||||||
LAMMPS library interface.
|
LAMMPS library interface.
|
||||||
|
|
||||||
The files src/library.cpp and library.h contain the C-style interface
|
The files src/library.cpp and library.h contain the C-style interface
|
||||||
to LAMMPS. See "this section"_Section_howto.html#howto_19 of the manual
|
to LAMMPS. See "Section_howto 19"_Section_howto.html#howto_19 of the
|
||||||
for a description of the interface and how to extend it for your
|
manual for a description of the interface and how to extend it for
|
||||||
needs.
|
your needs.
|
||||||
|
|
||||||
Note that the lammps_open() function that creates an instance of
|
Note that the lammps_open() function that creates an instance of
|
||||||
LAMMPS takes an MPI communicator as an argument. This means that
|
LAMMPS takes an MPI communicator as an argument. This means that
|
||||||
@ -1645,10 +1645,10 @@ converge and requires careful post-processing "(Shinoda)"_#Shinoda
|
|||||||
|
|
||||||
6.19 Library interface to LAMMPS :link(howto_19),h4
|
6.19 Library interface to LAMMPS :link(howto_19),h4
|
||||||
|
|
||||||
As described in "this section"_Section_start.html#start_4, LAMMPS can
|
As described in "Section_start 4"_Section_start.html#start_4, LAMMPS
|
||||||
be built as a library, so that it can be called by another code, used
|
can be built as a library, so that it can be called by another code,
|
||||||
in a "coupled manner"_Section_howto.html#howto_10 with other codes, or
|
used in a "coupled manner"_Section_howto.html#howto_10 with other
|
||||||
driven through a "Python interface"_Section_python.html.
|
codes, or driven through a "Python interface"_Section_python.html.
|
||||||
|
|
||||||
All of these methodologies use a C-style interface to LAMMPS that is
|
All of these methodologies use a C-style interface to LAMMPS that is
|
||||||
provided in the files src/library.cpp and src/library.h. The
|
provided in the files src/library.cpp and src/library.h. The
|
||||||
|
|||||||
@ -51,8 +51,8 @@ LAMMPS performance and scalability, or the Benchmarks section of the
|
|||||||
</P>
|
</P>
|
||||||
<P>LAMMPS is a freely-available open-source code, distributed under the
|
<P>LAMMPS is a freely-available open-source code, distributed under the
|
||||||
terms of the <A HREF = "http://www.gnu.org/copyleft/gpl.html">GNU Public License</A>, which means you can use or
|
terms of the <A HREF = "http://www.gnu.org/copyleft/gpl.html">GNU Public License</A>, which means you can use or
|
||||||
modify the code however you wish. See <A HREF = "#intro_4">this section</A> for a brief
|
modify the code however you wish. See <A HREF = "#intro_4">this section</A> for a
|
||||||
discussion of the open-source philosophy.
|
brief discussion of the open-source philosophy.
|
||||||
</P>
|
</P>
|
||||||
|
|
||||||
|
|
||||||
@ -421,8 +421,8 @@ Site</A>, or have a suggestion for something to clarify or include,
|
|||||||
send an email to the
|
send an email to the
|
||||||
<A HREF = "http://lammps.sandia.gov/authors.html">developers</A>.
|
<A HREF = "http://lammps.sandia.gov/authors.html">developers</A>.
|
||||||
|
|
||||||
<LI>If you find a bug, <A HREF = "Section_errors.html#err_2">this section</A> describes
|
<LI>If you find a bug, <A HREF = "Section_errors.html#err_2">Section_errors 2</A>
|
||||||
how to report it.
|
describes how to report it.
|
||||||
|
|
||||||
<LI>If you publish a paper using LAMMPS results, send the citation (and
|
<LI>If you publish a paper using LAMMPS results, send the citation (and
|
||||||
any cool pictures or movies if you like) to add to the Publications,
|
any cool pictures or movies if you like) to add to the Publications,
|
||||||
|
|||||||
@ -47,8 +47,8 @@ LAMMPS performance and scalability, or the Benchmarks section of the
|
|||||||
|
|
||||||
LAMMPS is a freely-available open-source code, distributed under the
|
LAMMPS is a freely-available open-source code, distributed under the
|
||||||
terms of the "GNU Public License"_gnu, which means you can use or
|
terms of the "GNU Public License"_gnu, which means you can use or
|
||||||
modify the code however you wish. See "this section"_#intro_4 for a brief
|
modify the code however you wish. See "this section"_#intro_4 for a
|
||||||
discussion of the open-source philosophy.
|
brief discussion of the open-source philosophy.
|
||||||
|
|
||||||
:link(gnu,http://www.gnu.org/copyleft/gpl.html)
|
:link(gnu,http://www.gnu.org/copyleft/gpl.html)
|
||||||
|
|
||||||
@ -410,8 +410,8 @@ Site"_lws, or have a suggestion for something to clarify or include,
|
|||||||
send an email to the
|
send an email to the
|
||||||
"developers"_http://lammps.sandia.gov/authors.html. :l
|
"developers"_http://lammps.sandia.gov/authors.html. :l
|
||||||
|
|
||||||
If you find a bug, "this section"_Section_errors.html#err_2 describes
|
If you find a bug, "Section_errors 2"_Section_errors.html#err_2
|
||||||
how to report it. :l
|
describes how to report it. :l
|
||||||
|
|
||||||
If you publish a paper using LAMMPS results, send the citation (and
|
If you publish a paper using LAMMPS results, send the citation (and
|
||||||
any cool pictures or movies if you like) to add to the Publications,
|
any cool pictures or movies if you like) to add to the Publications,
|
||||||
|
|||||||
@ -25,7 +25,7 @@ molecular systems or granular systems are in packages. You can see
|
|||||||
the list of all packages by typing "make package" from within the src
|
the list of all packages by typing "make package" from within the src
|
||||||
directory of the LAMMPS distribution.
|
directory of the LAMMPS distribution.
|
||||||
</P>
|
</P>
|
||||||
<P>See <A HREF = "Section_start.html#start_3">this section</A> of the manual for
|
<P>See <A HREF = "Section_start.html#start_3">Section_start 3</A> of the manual for
|
||||||
details on how to include/exclude specific packages as part of the
|
details on how to include/exclude specific packages as part of the
|
||||||
LAMMPS build process, and for more details about the differences
|
LAMMPS build process, and for more details about the differences
|
||||||
between standard packages and user packages in LAMMPS.
|
between standard packages and user packages in LAMMPS.
|
||||||
|
|||||||
@ -22,7 +22,7 @@ molecular systems or granular systems are in packages. You can see
|
|||||||
the list of all packages by typing "make package" from within the src
|
the list of all packages by typing "make package" from within the src
|
||||||
directory of the LAMMPS distribution.
|
directory of the LAMMPS distribution.
|
||||||
|
|
||||||
See "this section"_Section_start.html#start_3 of the manual for
|
See "Section_start 3"_Section_start.html#start_3 of the manual for
|
||||||
details on how to include/exclude specific packages as part of the
|
details on how to include/exclude specific packages as part of the
|
||||||
LAMMPS build process, and for more details about the differences
|
LAMMPS build process, and for more details about the differences
|
||||||
between standard packages and user packages in LAMMPS.
|
between standard packages and user packages in LAMMPS.
|
||||||
|
|||||||
@ -34,8 +34,8 @@ packages. It can be used to glue multiple pieces of software
|
|||||||
together, e.g. to run a coupled or multiscale model. See <A HREF = "Section_howto.html#howto_10">this
|
together, e.g. to run a coupled or multiscale model. See <A HREF = "Section_howto.html#howto_10">this
|
||||||
section</A> of the manual and the couple
|
section</A> of the manual and the couple
|
||||||
directory of the distribution for more ideas about coupling LAMMPS to
|
directory of the distribution for more ideas about coupling LAMMPS to
|
||||||
other codes. See <A HREF = "Section_start.html#start_4">this section</A> about how
|
other codes. See <A HREF = "Section_start.html#start_4">Section_start 4</A> about
|
||||||
to build LAMMPS as a library, and <A HREF = "Section_howto.html#howto_19">this
|
how to build LAMMPS as a library, and <A HREF = "Section_howto.html#howto_19">this
|
||||||
section</A> for a description of the library
|
section</A> for a description of the library
|
||||||
interface provided in src/library.cpp and src/library.h and how to
|
interface provided in src/library.cpp and src/library.h and how to
|
||||||
extend it for your needs. As described below, that interface is what
|
extend it for your needs. As described below, that interface is what
|
||||||
@ -502,7 +502,7 @@ subscripting. The one exception is that for a fix that calculates a
|
|||||||
global vector or array, a single double value from the vector or array
|
global vector or array, a single double value from the vector or array
|
||||||
is returned, indexed by I (vector) or I and J (array). I,J are
|
is returned, indexed by I (vector) or I and J (array). I,J are
|
||||||
zero-based indices. The I,J arguments can be left out if not needed.
|
zero-based indices. The I,J arguments can be left out if not needed.
|
||||||
See <A HREF = "Section_howto.html#howto_15">this section</A> of the manual for a
|
See <A HREF = "Section_howto.html#howto_15">Section_howto 15</A> of the manual for a
|
||||||
discussion of global, per-atom, and local data, and of scalar, vector,
|
discussion of global, per-atom, and local data, and of scalar, vector,
|
||||||
and array data types. See the doc pages for individual
|
and array data types. See the doc pages for individual
|
||||||
<A HREF = "compute.html">computes</A> and <A HREF = "fix.html">fixes</A> for a description of what
|
<A HREF = "compute.html">computes</A> and <A HREF = "fix.html">fixes</A> for a description of what
|
||||||
@ -582,7 +582,7 @@ following steps:
|
|||||||
src/library.h.
|
src/library.h.
|
||||||
|
|
||||||
<LI>Verify the new function is syntactically correct by building LAMMPS as
|
<LI>Verify the new function is syntactically correct by building LAMMPS as
|
||||||
a library - see <A HREF = "Section_start.html#start_4">this section</A> of the
|
a library - see <A HREF = "Section_start.html#start_4">Section_start 4</A> of the
|
||||||
manual.
|
manual.
|
||||||
|
|
||||||
<LI>Add a wrapper method in the Python LAMMPS module to python/lammps.py
|
<LI>Add a wrapper method in the Python LAMMPS module to python/lammps.py
|
||||||
|
|||||||
@ -31,8 +31,8 @@ packages. It can be used to glue multiple pieces of software
|
|||||||
together, e.g. to run a coupled or multiscale model. See "this
|
together, e.g. to run a coupled or multiscale model. See "this
|
||||||
section"_Section_howto.html#howto_10 of the manual and the couple
|
section"_Section_howto.html#howto_10 of the manual and the couple
|
||||||
directory of the distribution for more ideas about coupling LAMMPS to
|
directory of the distribution for more ideas about coupling LAMMPS to
|
||||||
other codes. See "this section"_Section_start.html#start_4 about how
|
other codes. See "Section_start 4"_Section_start.html#start_4 about
|
||||||
to build LAMMPS as a library, and "this
|
how to build LAMMPS as a library, and "this
|
||||||
section"_Section_howto.html#howto_19 for a description of the library
|
section"_Section_howto.html#howto_19 for a description of the library
|
||||||
interface provided in src/library.cpp and src/library.h and how to
|
interface provided in src/library.cpp and src/library.h and how to
|
||||||
extend it for your needs. As described below, that interface is what
|
extend it for your needs. As described below, that interface is what
|
||||||
@ -497,7 +497,7 @@ subscripting. The one exception is that for a fix that calculates a
|
|||||||
global vector or array, a single double value from the vector or array
|
global vector or array, a single double value from the vector or array
|
||||||
is returned, indexed by I (vector) or I and J (array). I,J are
|
is returned, indexed by I (vector) or I and J (array). I,J are
|
||||||
zero-based indices. The I,J arguments can be left out if not needed.
|
zero-based indices. The I,J arguments can be left out if not needed.
|
||||||
See "this section"_Section_howto.html#howto_15 of the manual for a
|
See "Section_howto 15"_Section_howto.html#howto_15 of the manual for a
|
||||||
discussion of global, per-atom, and local data, and of scalar, vector,
|
discussion of global, per-atom, and local data, and of scalar, vector,
|
||||||
and array data types. See the doc pages for individual
|
and array data types. See the doc pages for individual
|
||||||
"computes"_compute.html and "fixes"_fix.html for a description of what
|
"computes"_compute.html and "fixes"_fix.html for a description of what
|
||||||
@ -577,7 +577,7 @@ Add a new interface function to src/library.cpp and
|
|||||||
src/library.h. :ulb,l
|
src/library.h. :ulb,l
|
||||||
|
|
||||||
Verify the new function is syntactically correct by building LAMMPS as
|
Verify the new function is syntactically correct by building LAMMPS as
|
||||||
a library - see "this section"_Section_start.html#start_4 of the
|
a library - see "Section_start 4"_Section_start.html#start_4 of the
|
||||||
manual. :l
|
manual. :l
|
||||||
|
|
||||||
Add a wrapper method in the Python LAMMPS module to python/lammps.py
|
Add a wrapper method in the Python LAMMPS module to python/lammps.py
|
||||||
|
|||||||
@ -717,13 +717,13 @@ src/library.cpp and src/library.h.
|
|||||||
<P>See the sample codes couple/simple/simple.cpp and simple.c as examples
|
<P>See the sample codes couple/simple/simple.cpp and simple.c as examples
|
||||||
of C++ and C codes that invoke LAMMPS thru its library interface.
|
of C++ and C codes that invoke LAMMPS thru its library interface.
|
||||||
There are other examples as well in the couple directory which are
|
There are other examples as well in the couple directory which are
|
||||||
discussed in <A HREF = "Section_howto.html#howto_10">this section</A> of the manual.
|
discussed in <A HREF = "Section_howto.html#howto_10">Section_howto 10</A> of the
|
||||||
See <A HREF = "Section_python.html">Section_python</A> of the manual for a
|
manual. See <A HREF = "Section_python.html">Section_python</A> of the manual for a
|
||||||
description of the Python wrapper provided with LAMMPS that operates
|
description of the Python wrapper provided with LAMMPS that operates
|
||||||
through the LAMMPS library interface.
|
through the LAMMPS library interface.
|
||||||
</P>
|
</P>
|
||||||
<P>The files src/library.cpp and library.h contain the C-style interface
|
<P>The files src/library.cpp and library.h contain the C-style interface
|
||||||
to LAMMPS. See <A HREF = "Section_howto.html#howto_19">this section</A> of the
|
to LAMMPS. See <A HREF = "Section_howto.html#howto_19">Section_howto 19</A> of the
|
||||||
manual for a description of the interface and how to extend it for
|
manual for a description of the interface and how to extend it for
|
||||||
your needs.
|
your needs.
|
||||||
</P>
|
</P>
|
||||||
@ -938,9 +938,9 @@ installed on a machine (e.g. your desktop), you can run on more
|
|||||||
(virtual) processors than you have physical processors.
|
(virtual) processors than you have physical processors.
|
||||||
</P>
|
</P>
|
||||||
<P>To run multiple independent simulatoins from one input script, using
|
<P>To run multiple independent simulatoins from one input script, using
|
||||||
multiple partitions, see <A HREF = "Section_howto.html#howto_4">this section</A> of
|
multiple partitions, see <A HREF = "Section_howto.html#howto_4">Section_howto 4</A>
|
||||||
the manual. World- and universe-style <A HREF = "variable.html">variables</A> are
|
of the manual. World- and universe-style <A HREF = "variable.html">variables</A>
|
||||||
useful in this context.
|
are useful in this context.
|
||||||
</P>
|
</P>
|
||||||
<PRE>-plog file
|
<PRE>-plog file
|
||||||
</PRE>
|
</PRE>
|
||||||
|
|||||||
@ -711,13 +711,13 @@ src/library.cpp and src/library.h.
|
|||||||
See the sample codes couple/simple/simple.cpp and simple.c as examples
|
See the sample codes couple/simple/simple.cpp and simple.c as examples
|
||||||
of C++ and C codes that invoke LAMMPS thru its library interface.
|
of C++ and C codes that invoke LAMMPS thru its library interface.
|
||||||
There are other examples as well in the couple directory which are
|
There are other examples as well in the couple directory which are
|
||||||
discussed in "this section"_Section_howto.html#howto_10 of the manual.
|
discussed in "Section_howto 10"_Section_howto.html#howto_10 of the
|
||||||
See "Section_python"_Section_python.html of the manual for a
|
manual. See "Section_python"_Section_python.html of the manual for a
|
||||||
description of the Python wrapper provided with LAMMPS that operates
|
description of the Python wrapper provided with LAMMPS that operates
|
||||||
through the LAMMPS library interface.
|
through the LAMMPS library interface.
|
||||||
|
|
||||||
The files src/library.cpp and library.h contain the C-style interface
|
The files src/library.cpp and library.h contain the C-style interface
|
||||||
to LAMMPS. See "this section"_Section_howto.html#howto_19 of the
|
to LAMMPS. See "Section_howto 19"_Section_howto.html#howto_19 of the
|
||||||
manual for a description of the interface and how to extend it for
|
manual for a description of the interface and how to extend it for
|
||||||
your needs.
|
your needs.
|
||||||
|
|
||||||
@ -929,9 +929,9 @@ installed on a machine (e.g. your desktop), you can run on more
|
|||||||
(virtual) processors than you have physical processors.
|
(virtual) processors than you have physical processors.
|
||||||
|
|
||||||
To run multiple independent simulatoins from one input script, using
|
To run multiple independent simulatoins from one input script, using
|
||||||
multiple partitions, see "this section"_Section_howto.html#howto_4 of
|
multiple partitions, see "Section_howto 4"_Section_howto.html#howto_4
|
||||||
the manual. World- and universe-style "variables"_variable.html are
|
of the manual. World- and universe-style "variables"_variable.html
|
||||||
useful in this context.
|
are useful in this context.
|
||||||
|
|
||||||
-plog file :pre
|
-plog file :pre
|
||||||
|
|
||||||
|
|||||||
@ -53,8 +53,8 @@ which computes this quantity.-
|
|||||||
</P>
|
</P>
|
||||||
<P>This compute calculates a per-atom vector, which can be accessed by
|
<P>This compute calculates a per-atom vector, which can be accessed by
|
||||||
any command that uses per-atom values from a compute as input. See
|
any command that uses per-atom values from a compute as input. See
|
||||||
<A HREF = "Section_howto.html#howto_15">this section</A> for an overview of LAMMPS
|
<A HREF = "Section_howto.html#howto_15">Section_howto 15</A> for an overview of
|
||||||
output options.
|
LAMMPS output options.
|
||||||
</P>
|
</P>
|
||||||
<P><B>Restrictions:</B>
|
<P><B>Restrictions:</B>
|
||||||
</P>
|
</P>
|
||||||
|
|||||||
@ -50,8 +50,8 @@ which computes this quantity.-
|
|||||||
|
|
||||||
This compute calculates a per-atom vector, which can be accessed by
|
This compute calculates a per-atom vector, which can be accessed by
|
||||||
any command that uses per-atom values from a compute as input. See
|
any command that uses per-atom values from a compute as input. See
|
||||||
"this section"_Section_howto.html#howto_15 for an overview of LAMMPS
|
"Section_howto 15"_Section_howto.html#howto_15 for an overview of
|
||||||
output options.
|
LAMMPS output options.
|
||||||
|
|
||||||
[Restrictions:]
|
[Restrictions:]
|
||||||
|
|
||||||
|
|||||||
@ -79,8 +79,8 @@ too frequently or to have multiple compute/dump commands, each with a
|
|||||||
</P>
|
</P>
|
||||||
<P>This compute calculates a per-atom vector, which can be accessed by
|
<P>This compute calculates a per-atom vector, which can be accessed by
|
||||||
any command that uses per-atom values from a compute as input. See
|
any command that uses per-atom values from a compute as input. See
|
||||||
<A HREF = "Section_howto.html#howto_15">this section</A> for an overview of LAMMPS
|
<A HREF = "Section_howto.html#howto_15">Section_howto 15</A> for an overview of
|
||||||
output options.
|
LAMMPS output options.
|
||||||
</P>
|
</P>
|
||||||
<P>The per-atom vector values are unitless values >= 0.0. Their
|
<P>The per-atom vector values are unitless values >= 0.0. Their
|
||||||
magnitude depends on the lattice style due to the number of
|
magnitude depends on the lattice style due to the number of
|
||||||
|
|||||||
@ -75,8 +75,8 @@ too frequently or to have multiple compute/dump commands, each with a
|
|||||||
|
|
||||||
This compute calculates a per-atom vector, which can be accessed by
|
This compute calculates a per-atom vector, which can be accessed by
|
||||||
any command that uses per-atom values from a compute as input. See
|
any command that uses per-atom values from a compute as input. See
|
||||||
"this section"_Section_howto.html#howto_15 for an overview of LAMMPS
|
"Section_howto 15"_Section_howto.html#howto_15 for an overview of
|
||||||
output options.
|
LAMMPS output options.
|
||||||
|
|
||||||
The per-atom vector values are unitless values >= 0.0. Their
|
The per-atom vector values are unitless values >= 0.0. Their
|
||||||
magnitude depends on the lattice style due to the number of
|
magnitude depends on the lattice style due to the number of
|
||||||
|
|||||||
@ -46,8 +46,8 @@ too frequently or to have multiple compute/dump commands, each of a
|
|||||||
</P>
|
</P>
|
||||||
<P>This compute calculates a per-atom vector, which can be accessed by
|
<P>This compute calculates a per-atom vector, which can be accessed by
|
||||||
any command that uses per-atom values from a compute as input. See
|
any command that uses per-atom values from a compute as input. See
|
||||||
<A HREF = "Section_howto.html#howto_15">this section</A> for an overview of LAMMPS
|
<A HREF = "Section_howto.html#howto_15">Section_howto 15</A> for an overview of
|
||||||
output options.
|
LAMMPS output options.
|
||||||
</P>
|
</P>
|
||||||
<P>The per-atom vector values will be an ID > 0, as explained above.
|
<P>The per-atom vector values will be an ID > 0, as explained above.
|
||||||
</P>
|
</P>
|
||||||
|
|||||||
@ -43,8 +43,8 @@ too frequently or to have multiple compute/dump commands, each of a
|
|||||||
|
|
||||||
This compute calculates a per-atom vector, which can be accessed by
|
This compute calculates a per-atom vector, which can be accessed by
|
||||||
any command that uses per-atom values from a compute as input. See
|
any command that uses per-atom values from a compute as input. See
|
||||||
"this section"_Section_howto.html#howto_15 for an overview of LAMMPS
|
"Section_howto 15"_Section_howto.html#howto_15 for an overview of
|
||||||
output options.
|
LAMMPS output options.
|
||||||
|
|
||||||
The per-atom vector values will be an ID > 0, as explained above.
|
The per-atom vector values will be an ID > 0, as explained above.
|
||||||
|
|
||||||
|
|||||||
@ -77,8 +77,8 @@ too frequently or to have multiple compute/dump commands, each with a
|
|||||||
</P>
|
</P>
|
||||||
<P>This compute calculates a per-atom vector, which can be accessed by
|
<P>This compute calculates a per-atom vector, which can be accessed by
|
||||||
any command that uses per-atom values from a compute as input. See
|
any command that uses per-atom values from a compute as input. See
|
||||||
<A HREF = "Section_howto.html#howto_15">this section</A> for an overview of LAMMPS
|
<A HREF = "Section_howto.html#howto_15">Section_howto 15</A> for an overview of
|
||||||
output options.
|
LAMMPS output options.
|
||||||
</P>
|
</P>
|
||||||
<P>The per-atom vector values will be a number from 0 to 5, as explained
|
<P>The per-atom vector values will be a number from 0 to 5, as explained
|
||||||
above.
|
above.
|
||||||
|
|||||||
@ -74,8 +74,8 @@ too frequently or to have multiple compute/dump commands, each with a
|
|||||||
|
|
||||||
This compute calculates a per-atom vector, which can be accessed by
|
This compute calculates a per-atom vector, which can be accessed by
|
||||||
any command that uses per-atom values from a compute as input. See
|
any command that uses per-atom values from a compute as input. See
|
||||||
"this section"_Section_howto.html#howto_15 for an overview of LAMMPS
|
"Section_howto 15"_Section_howto.html#howto_15 for an overview of
|
||||||
output options.
|
LAMMPS output options.
|
||||||
|
|
||||||
The per-atom vector values will be a number from 0 to 5, as explained
|
The per-atom vector values will be a number from 0 to 5, as explained
|
||||||
above.
|
above.
|
||||||
|
|||||||
@ -64,8 +64,8 @@ file</A> containing coordinates of the atoms in the bodies.
|
|||||||
Nmolecules and the number of columns = 3 for the x,y,z center-of-mass
|
Nmolecules and the number of columns = 3 for the x,y,z center-of-mass
|
||||||
coordinates of each molecule. These values can be accessed by any
|
coordinates of each molecule. These values can be accessed by any
|
||||||
command that uses global array values from a compute as input. See
|
command that uses global array values from a compute as input. See
|
||||||
<A HREF = "Section_howto.html#howto_15">this section</A> for an overview of LAMMPS
|
<A HREF = "Section_howto.html#howto_15">Section_howto 15</A> for an overview of
|
||||||
output options.
|
LAMMPS output options.
|
||||||
</P>
|
</P>
|
||||||
<P>The array values are "intensive". The array values will be in
|
<P>The array values are "intensive". The array values will be in
|
||||||
distance <A HREF = "units.html">units</A>.
|
distance <A HREF = "units.html">units</A>.
|
||||||
|
|||||||
@ -61,8 +61,8 @@ This compute calculates a global array where the number of rows =
|
|||||||
Nmolecules and the number of columns = 3 for the x,y,z center-of-mass
|
Nmolecules and the number of columns = 3 for the x,y,z center-of-mass
|
||||||
coordinates of each molecule. These values can be accessed by any
|
coordinates of each molecule. These values can be accessed by any
|
||||||
command that uses global array values from a compute as input. See
|
command that uses global array values from a compute as input. See
|
||||||
"this section"_Section_howto.html#howto_15 for an overview of LAMMPS
|
"Section_howto 15"_Section_howto.html#howto_15 for an overview of
|
||||||
output options.
|
LAMMPS output options.
|
||||||
|
|
||||||
The array values are "intensive". The array values will be in
|
The array values are "intensive". The array values will be in
|
||||||
distance "units"_units.html.
|
distance "units"_units.html.
|
||||||
|
|||||||
@ -46,8 +46,8 @@ too frequently or to have multiple compute/dump commands, each of a
|
|||||||
</P>
|
</P>
|
||||||
<P>This compute calculates a per-atom vector, which can be accessed by
|
<P>This compute calculates a per-atom vector, which can be accessed by
|
||||||
any command that uses per-atom values from a compute as input. See
|
any command that uses per-atom values from a compute as input. See
|
||||||
<A HREF = "Section_howto.html#howto_15">this section</A> for an overview of LAMMPS
|
<A HREF = "Section_howto.html#howto_15">Section_howto 15</A> for an overview of
|
||||||
output options.
|
LAMMPS output options.
|
||||||
</P>
|
</P>
|
||||||
<P>The per-atom vector values will be a number >= 0.0, as explained
|
<P>The per-atom vector values will be a number >= 0.0, as explained
|
||||||
above.
|
above.
|
||||||
|
|||||||
@ -43,8 +43,8 @@ too frequently or to have multiple compute/dump commands, each of a
|
|||||||
|
|
||||||
This compute calculates a per-atom vector, which can be accessed by
|
This compute calculates a per-atom vector, which can be accessed by
|
||||||
any command that uses per-atom values from a compute as input. See
|
any command that uses per-atom values from a compute as input. See
|
||||||
"this section"_Section_howto.html#howto_15 for an overview of LAMMPS
|
"Section_howto 15"_Section_howto.html#howto_15 for an overview of
|
||||||
output options.
|
LAMMPS output options.
|
||||||
|
|
||||||
The per-atom vector values will be a number >= 0.0, as explained
|
The per-atom vector values will be a number >= 0.0, as explained
|
||||||
above.
|
above.
|
||||||
|
|||||||
@ -37,8 +37,8 @@ compute group.
|
|||||||
</P>
|
</P>
|
||||||
<P>This compute calculates a per-atom vector, which can be accessed by
|
<P>This compute calculates a per-atom vector, which can be accessed by
|
||||||
any command that uses per-atom values from a compute as input. See
|
any command that uses per-atom values from a compute as input. See
|
||||||
<A HREF = "Section_howto.html#howto_15">this section</A> for an overview of LAMMPS
|
<A HREF = "Section_howto.html#howto_15">Section_howto 15</A> for an overview of
|
||||||
output options.
|
LAMMPS output options.
|
||||||
</P>
|
</P>
|
||||||
<P>The per-atom vector values will be a number >= 0.0, as explained
|
<P>The per-atom vector values will be a number >= 0.0, as explained
|
||||||
above.
|
above.
|
||||||
|
|||||||
@ -34,8 +34,8 @@ compute group.
|
|||||||
|
|
||||||
This compute calculates a per-atom vector, which can be accessed by
|
This compute calculates a per-atom vector, which can be accessed by
|
||||||
any command that uses per-atom values from a compute as input. See
|
any command that uses per-atom values from a compute as input. See
|
||||||
"this section"_Section_howto.html#howto_15 for an overview of LAMMPS
|
"Section_howto 15"_Section_howto.html#howto_15 for an overview of
|
||||||
output options.
|
LAMMPS output options.
|
||||||
|
|
||||||
The per-atom vector values will be a number >= 0.0, as explained
|
The per-atom vector values will be a number >= 0.0, as explained
|
||||||
above.
|
above.
|
||||||
|
|||||||
@ -76,8 +76,9 @@ file.
|
|||||||
</P>
|
</P>
|
||||||
<P>This compute calculates a per-atom array with 4 columns, which can be
|
<P>This compute calculates a per-atom array with 4 columns, which can be
|
||||||
accessed by indices 1-4 by any command that uses per-atom values from
|
accessed by indices 1-4 by any command that uses per-atom values from
|
||||||
a compute as input. See <A HREF = "Section_howto.html#howto_15">this section</A>
|
a compute as input. See <A HREF = "Section_howto.html#howto_15">Section_howto
|
||||||
for an overview of LAMMPS output options.
|
15</A> for an overview of LAMMPS output
|
||||||
|
options.
|
||||||
</P>
|
</P>
|
||||||
<P>The per-atom array values will be in distance <A HREF = "units.html">units</A>.
|
<P>The per-atom array values will be in distance <A HREF = "units.html">units</A>.
|
||||||
</P>
|
</P>
|
||||||
|
|||||||
@ -73,8 +73,9 @@ file.
|
|||||||
|
|
||||||
This compute calculates a per-atom array with 4 columns, which can be
|
This compute calculates a per-atom array with 4 columns, which can be
|
||||||
accessed by indices 1-4 by any command that uses per-atom values from
|
accessed by indices 1-4 by any command that uses per-atom values from
|
||||||
a compute as input. See "this section"_Section_howto.html#howto_15
|
a compute as input. See "Section_howto
|
||||||
for an overview of LAMMPS output options.
|
15"_Section_howto.html#howto_15 for an overview of LAMMPS output
|
||||||
|
options.
|
||||||
|
|
||||||
The per-atom array values will be in distance "units"_units.html.
|
The per-atom array values will be in distance "units"_units.html.
|
||||||
|
|
||||||
|
|||||||
@ -43,8 +43,8 @@ inertia will be the same as in 3d.
|
|||||||
</P>
|
</P>
|
||||||
<P>This compute calculates a global scalar (the KE). This value can be
|
<P>This compute calculates a global scalar (the KE). This value can be
|
||||||
used by any command that uses a global scalar value from a compute as
|
used by any command that uses a global scalar value from a compute as
|
||||||
input. See <A HREF = "Section_howto.html#howto_15">this section</A> for an overview
|
input. See <A HREF = "Section_howto.html#howto_15">Section_howto 15</A> for an
|
||||||
of LAMMPS output options.
|
overview of LAMMPS output options.
|
||||||
</P>
|
</P>
|
||||||
<P>The scalar value calculated by this compute is "extensive". The
|
<P>The scalar value calculated by this compute is "extensive". The
|
||||||
scalar value will be in energy <A HREF = "units.html">units</A>.
|
scalar value will be in energy <A HREF = "units.html">units</A>.
|
||||||
|
|||||||
@ -40,8 +40,8 @@ inertia will be the same as in 3d.
|
|||||||
|
|
||||||
This compute calculates a global scalar (the KE). This value can be
|
This compute calculates a global scalar (the KE). This value can be
|
||||||
used by any command that uses a global scalar value from a compute as
|
used by any command that uses a global scalar value from a compute as
|
||||||
input. See "this section"_Section_howto.html#howto_15 for an overview
|
input. See "Section_howto 15"_Section_howto.html#howto_15 for an
|
||||||
of LAMMPS output options.
|
overview of LAMMPS output options.
|
||||||
|
|
||||||
The scalar value calculated by this compute is "extensive". The
|
The scalar value calculated by this compute is "extensive". The
|
||||||
scalar value will be in energy "units"_units.html.
|
scalar value will be in energy "units"_units.html.
|
||||||
|
|||||||
@ -38,8 +38,8 @@ same as in 3d.
|
|||||||
</P>
|
</P>
|
||||||
<P>This compute calculates a global scalar (the KE). This value can be
|
<P>This compute calculates a global scalar (the KE). This value can be
|
||||||
used by any command that uses a global scalar value from a compute as
|
used by any command that uses a global scalar value from a compute as
|
||||||
input. See <A HREF = "Section_howto.html#howto_15">this section</A> for an overview
|
input. See <A HREF = "Section_howto.html#howto_15">Section_howto 15</A> for an
|
||||||
of LAMMPS output options.
|
overview of LAMMPS output options.
|
||||||
</P>
|
</P>
|
||||||
<P>The scalar value calculated by this compute is "extensive". The
|
<P>The scalar value calculated by this compute is "extensive". The
|
||||||
scalar value will be in energy <A HREF = "units.html">units</A>.
|
scalar value will be in energy <A HREF = "units.html">units</A>.
|
||||||
|
|||||||
@ -35,8 +35,8 @@ same as in 3d.
|
|||||||
|
|
||||||
This compute calculates a global scalar (the KE). This value can be
|
This compute calculates a global scalar (the KE). This value can be
|
||||||
used by any command that uses a global scalar value from a compute as
|
used by any command that uses a global scalar value from a compute as
|
||||||
input. See "this section"_Section_howto.html#howto_15 for an overview
|
input. See "Section_howto 15"_Section_howto.html#howto_15 for an
|
||||||
of LAMMPS output options.
|
overview of LAMMPS output options.
|
||||||
|
|
||||||
The scalar value calculated by this compute is "extensive". The
|
The scalar value calculated by this compute is "extensive". The
|
||||||
scalar value will be in energy "units"_units.html.
|
scalar value will be in energy "units"_units.html.
|
||||||
|
|||||||
@ -46,8 +46,8 @@ local atom displacements and may generate "false postives."
|
|||||||
</P>
|
</P>
|
||||||
<P>This compute calculates a global scalar (the flag). This value can be
|
<P>This compute calculates a global scalar (the flag). This value can be
|
||||||
used by any command that uses a global scalar value from a compute as
|
used by any command that uses a global scalar value from a compute as
|
||||||
input. See <A HREF = "Section_howto.html#howto_15">this section</A> for an overview
|
input. See <A HREF = "Section_howto.html#howto_15">Section_howto 15</A> for an
|
||||||
of LAMMPS output options.
|
overview of LAMMPS output options.
|
||||||
</P>
|
</P>
|
||||||
<P>The scalar value calculated by this compute is "intensive". The
|
<P>The scalar value calculated by this compute is "intensive". The
|
||||||
scalar value will be a 0 or 1 as explained above.
|
scalar value will be a 0 or 1 as explained above.
|
||||||
|
|||||||
@ -43,8 +43,8 @@ local atom displacements and may generate "false postives."
|
|||||||
|
|
||||||
This compute calculates a global scalar (the flag). This value can be
|
This compute calculates a global scalar (the flag). This value can be
|
||||||
used by any command that uses a global scalar value from a compute as
|
used by any command that uses a global scalar value from a compute as
|
||||||
input. See "this section"_Section_howto.html#howto_15 for an overview
|
input. See "Section_howto 15"_Section_howto.html#howto_15 for an
|
||||||
of LAMMPS output options.
|
overview of LAMMPS output options.
|
||||||
|
|
||||||
The scalar value calculated by this compute is "intensive". The
|
The scalar value calculated by this compute is "intensive". The
|
||||||
scalar value will be a 0 or 1 as explained above.
|
scalar value will be a 0 or 1 as explained above.
|
||||||
|
|||||||
@ -49,8 +49,8 @@ image</A> command.
|
|||||||
</P>
|
</P>
|
||||||
<P>This compute calculates a global scalar (Rg). This value can be used
|
<P>This compute calculates a global scalar (Rg). This value can be used
|
||||||
by any command that uses a global scalar value from a compute as
|
by any command that uses a global scalar value from a compute as
|
||||||
input. See <A HREF = "Section_howto.html#howto_15">this section</A> for an overview
|
input. See <A HREF = "Section_howto.html#howto_15">Section_howto 15</A> for an
|
||||||
of LAMMPS output options.
|
overview of LAMMPS output options.
|
||||||
</P>
|
</P>
|
||||||
<P>The scalar value calculated by this compute is "intensive". The
|
<P>The scalar value calculated by this compute is "intensive". The
|
||||||
scalar value will be in distance <A HREF = "units.html">units</A>.
|
scalar value will be in distance <A HREF = "units.html">units</A>.
|
||||||
|
|||||||
@ -46,8 +46,8 @@ image"_set.html command.
|
|||||||
|
|
||||||
This compute calculates a global scalar (Rg). This value can be used
|
This compute calculates a global scalar (Rg). This value can be used
|
||||||
by any command that uses a global scalar value from a compute as
|
by any command that uses a global scalar value from a compute as
|
||||||
input. See "this section"_Section_howto.html#howto_15 for an overview
|
input. See "Section_howto 15"_Section_howto.html#howto_15 for an
|
||||||
of LAMMPS output options.
|
overview of LAMMPS output options.
|
||||||
|
|
||||||
The scalar value calculated by this compute is "intensive". The
|
The scalar value calculated by this compute is "intensive". The
|
||||||
scalar value will be in distance "units"_units.html.
|
scalar value will be in distance "units"_units.html.
|
||||||
|
|||||||
@ -47,8 +47,8 @@ include different degrees of freedom (translational, rotational, etc).
|
|||||||
</P>
|
</P>
|
||||||
<P>This compute calculates a global scalar (the KE). This value can be
|
<P>This compute calculates a global scalar (the KE). This value can be
|
||||||
used by any command that uses a global scalar value from a compute as
|
used by any command that uses a global scalar value from a compute as
|
||||||
input. See <A HREF = "Section_howto.html#howto_15">this section</A> for an overview
|
input. See <A HREF = "Section_howto.html#howto_15">Section_howto 15</A> for an
|
||||||
of LAMMPS output options.
|
overview of LAMMPS output options.
|
||||||
</P>
|
</P>
|
||||||
<P>The scalar value calculated by this compute is "extensive". The
|
<P>The scalar value calculated by this compute is "extensive". The
|
||||||
scalar value will be in energy <A HREF = "units.html">units</A>.
|
scalar value will be in energy <A HREF = "units.html">units</A>.
|
||||||
|
|||||||
@ -44,8 +44,8 @@ include different degrees of freedom (translational, rotational, etc).
|
|||||||
|
|
||||||
This compute calculates a global scalar (the KE). This value can be
|
This compute calculates a global scalar (the KE). This value can be
|
||||||
used by any command that uses a global scalar value from a compute as
|
used by any command that uses a global scalar value from a compute as
|
||||||
input. See "this section"_Section_howto.html#howto_15 for an overview
|
input. See "Section_howto 15"_Section_howto.html#howto_15 for an
|
||||||
of LAMMPS output options.
|
overview of LAMMPS output options.
|
||||||
|
|
||||||
The scalar value calculated by this compute is "extensive". The
|
The scalar value calculated by this compute is "extensive". The
|
||||||
scalar value will be in energy "units"_units.html.
|
scalar value will be in energy "units"_units.html.
|
||||||
|
|||||||
@ -37,8 +37,8 @@ specified compute group.
|
|||||||
</P>
|
</P>
|
||||||
<P>This compute calculates a per-atom vector, which can be accessed by
|
<P>This compute calculates a per-atom vector, which can be accessed by
|
||||||
any command that uses per-atom values from a compute as input. See
|
any command that uses per-atom values from a compute as input. See
|
||||||
<A HREF = "Section_howto.html#howto_15">this section</A> for an overview of LAMMPS
|
<A HREF = "Section_howto.html#howto_15">Section_howto 15</A> for an overview of
|
||||||
output options.
|
LAMMPS output options.
|
||||||
</P>
|
</P>
|
||||||
<P>The per-atom vector values will be in energy <A HREF = "units.html">units</A>.
|
<P>The per-atom vector values will be in energy <A HREF = "units.html">units</A>.
|
||||||
</P>
|
</P>
|
||||||
|
|||||||
@ -34,8 +34,8 @@ specified compute group.
|
|||||||
|
|
||||||
This compute calculates a per-atom vector, which can be accessed by
|
This compute calculates a per-atom vector, which can be accessed by
|
||||||
any command that uses per-atom values from a compute as input. See
|
any command that uses per-atom values from a compute as input. See
|
||||||
"this section"_Section_howto.html#howto_15 for an overview of LAMMPS
|
"Section_howto 15"_Section_howto.html#howto_15 for an overview of
|
||||||
output options.
|
LAMMPS output options.
|
||||||
|
|
||||||
The per-atom vector values will be in energy "units"_units.html.
|
The per-atom vector values will be in energy "units"_units.html.
|
||||||
|
|
||||||
|
|||||||
@ -62,8 +62,8 @@ electrons) not in the specified compute group.
|
|||||||
</P>
|
</P>
|
||||||
<P>This compute calculates a scalar quantity for each atom, which can be
|
<P>This compute calculates a scalar quantity for each atom, which can be
|
||||||
accessed by any command that uses per-atom computes as input. See
|
accessed by any command that uses per-atom computes as input. See
|
||||||
<A HREF = "Section_howto.html#howto_15">this section</A> for an overview of LAMMPS
|
<A HREF = "Section_howto.html#howto_15">Section_howto 15</A> for an overview of
|
||||||
output options.
|
LAMMPS output options.
|
||||||
</P>
|
</P>
|
||||||
<P>The per-atom vector values will be in energy <A HREF = "units.html">units</A>.
|
<P>The per-atom vector values will be in energy <A HREF = "units.html">units</A>.
|
||||||
</P>
|
</P>
|
||||||
|
|||||||
@ -59,8 +59,8 @@ electrons) not in the specified compute group.
|
|||||||
|
|
||||||
This compute calculates a scalar quantity for each atom, which can be
|
This compute calculates a scalar quantity for each atom, which can be
|
||||||
accessed by any command that uses per-atom computes as input. See
|
accessed by any command that uses per-atom computes as input. See
|
||||||
"this section"_Section_howto.html#howto_15 for an overview of LAMMPS
|
"Section_howto 15"_Section_howto.html#howto_15 for an overview of
|
||||||
output options.
|
LAMMPS output options.
|
||||||
|
|
||||||
The per-atom vector values will be in energy "units"_units.html.
|
The per-atom vector values will be in energy "units"_units.html.
|
||||||
|
|
||||||
|
|||||||
@ -64,8 +64,8 @@ thermo_modify temp effTemp
|
|||||||
</P>
|
</P>
|
||||||
<P>This compute calculates a global scalar (the KE). This value can be
|
<P>This compute calculates a global scalar (the KE). This value can be
|
||||||
used by any command that uses a global scalar value from a compute as
|
used by any command that uses a global scalar value from a compute as
|
||||||
input. See <A HREF = "Section_howto.html#howto_15">this section</A> for an overview
|
input. See <A HREF = "Section_howto.html#howto_15">Section_howto 15</A> for an
|
||||||
of LAMMPS output options.
|
overview of LAMMPS output options.
|
||||||
</P>
|
</P>
|
||||||
<P>The scalar value calculated by this compute is "extensive". The
|
<P>The scalar value calculated by this compute is "extensive". The
|
||||||
scalar value will be in energy <A HREF = "units.html">units</A>.
|
scalar value will be in energy <A HREF = "units.html">units</A>.
|
||||||
|
|||||||
@ -61,8 +61,8 @@ See "compute temp/eff"_compute_temp_eff.html.
|
|||||||
|
|
||||||
This compute calculates a global scalar (the KE). This value can be
|
This compute calculates a global scalar (the KE). This value can be
|
||||||
used by any command that uses a global scalar value from a compute as
|
used by any command that uses a global scalar value from a compute as
|
||||||
input. See "this section"_Section_howto.html#howto_15 for an overview
|
input. See "Section_howto 15"_Section_howto.html#howto_15 for an
|
||||||
of LAMMPS output options.
|
overview of LAMMPS output options.
|
||||||
|
|
||||||
The scalar value calculated by this compute is "extensive". The
|
The scalar value calculated by this compute is "extensive". The
|
||||||
scalar value will be in energy "units"_units.html.
|
scalar value will be in energy "units"_units.html.
|
||||||
|
|||||||
@ -41,8 +41,8 @@ specified compute group.
|
|||||||
</P>
|
</P>
|
||||||
<P>This compute calculates a per-atom vector, which can be accessed by
|
<P>This compute calculates a per-atom vector, which can be accessed by
|
||||||
any command that uses per-atom values from a compute as input. See
|
any command that uses per-atom values from a compute as input. See
|
||||||
<A HREF = "Section_howto.html#4_15">this section</A> for an overview of LAMMPS
|
<A HREF = "Section_howto.html#howto_15">Section_howto 15</A> for an overview of
|
||||||
output options.
|
LAMMPS output options.
|
||||||
</P>
|
</P>
|
||||||
<P>The per-atom vector values will be in energy <A HREF = "units.html">units</A>.
|
<P>The per-atom vector values will be in energy <A HREF = "units.html">units</A>.
|
||||||
</P>
|
</P>
|
||||||
|
|||||||
@ -38,8 +38,8 @@ specified compute group.
|
|||||||
|
|
||||||
This compute calculates a per-atom vector, which can be accessed by
|
This compute calculates a per-atom vector, which can be accessed by
|
||||||
any command that uses per-atom values from a compute as input. See
|
any command that uses per-atom values from a compute as input. See
|
||||||
"this section"_Section_howto.html#4_15 for an overview of LAMMPS
|
"Section_howto 15"_Section_howto.html#howto_15 for an overview of
|
||||||
output options.
|
LAMMPS output options.
|
||||||
|
|
||||||
The per-atom vector values will be in energy "units"_units.html.
|
The per-atom vector values will be in energy "units"_units.html.
|
||||||
|
|
||||||
|
|||||||
@ -41,8 +41,8 @@ specified compute group.
|
|||||||
</P>
|
</P>
|
||||||
<P>This compute calculates a per-atom vector, which can be accessed by
|
<P>This compute calculates a per-atom vector, which can be accessed by
|
||||||
any command that uses per-atom values from a compute as input. See
|
any command that uses per-atom values from a compute as input. See
|
||||||
<A HREF = "Section_howto.html#4_15">this section</A> for an overview of LAMMPS
|
<A HREF = "Section_howto.html#howto_15">Section_howto 15</A> for an overview of
|
||||||
output options.
|
LAMMPS output options.
|
||||||
</P>
|
</P>
|
||||||
<P>The per-atom vector values will be in mass/volume <A HREF = "units.html">units</A>.
|
<P>The per-atom vector values will be in mass/volume <A HREF = "units.html">units</A>.
|
||||||
</P>
|
</P>
|
||||||
|
|||||||
@ -38,8 +38,8 @@ specified compute group.
|
|||||||
|
|
||||||
This compute calculates a per-atom vector, which can be accessed by
|
This compute calculates a per-atom vector, which can be accessed by
|
||||||
any command that uses per-atom values from a compute as input. See
|
any command that uses per-atom values from a compute as input. See
|
||||||
"this section"_Section_howto.html#4_15 for an overview of LAMMPS
|
"Section_howto 15"_Section_howto.html#howto_15 for an overview of
|
||||||
output options.
|
LAMMPS output options.
|
||||||
|
|
||||||
The per-atom vector values will be in mass/volume "units"_units.html.
|
The per-atom vector values will be in mass/volume "units"_units.html.
|
||||||
|
|
||||||
|
|||||||
@ -43,8 +43,8 @@ specified compute group.
|
|||||||
</P>
|
</P>
|
||||||
<P>This compute calculates a per-atom vector, which can be accessed by
|
<P>This compute calculates a per-atom vector, which can be accessed by
|
||||||
any command that uses per-atom values from a compute as input. See
|
any command that uses per-atom values from a compute as input. See
|
||||||
<A HREF = "Section_howto.html#4_15">this section</A> for an overview of LAMMPS
|
<A HREF = "Section_howto.html#howto_15">Section_howto 15</A> for an overview of
|
||||||
output options.
|
LAMMPS output options.
|
||||||
</P>
|
</P>
|
||||||
<P>The per-atom vector values will be in temperature <A HREF = "units.html">units</A>.
|
<P>The per-atom vector values will be in temperature <A HREF = "units.html">units</A>.
|
||||||
</P>
|
</P>
|
||||||
|
|||||||
@ -40,8 +40,8 @@ specified compute group.
|
|||||||
|
|
||||||
This compute calculates a per-atom vector, which can be accessed by
|
This compute calculates a per-atom vector, which can be accessed by
|
||||||
any command that uses per-atom values from a compute as input. See
|
any command that uses per-atom values from a compute as input. See
|
||||||
"this section"_Section_howto.html#4_15 for an overview of LAMMPS
|
"Section_howto 15"_Section_howto.html#howto_15 for an overview of
|
||||||
output options.
|
LAMMPS output options.
|
||||||
|
|
||||||
The per-atom vector values will be in temperature "units"_units.html.
|
The per-atom vector values will be in temperature "units"_units.html.
|
||||||
|
|
||||||
|
|||||||
@ -83,8 +83,9 @@ more instructions on how to use the accelerated styles effectively.
|
|||||||
</P>
|
</P>
|
||||||
<P>This compute calculates a global scalar (the potential energy). This
|
<P>This compute calculates a global scalar (the potential energy). This
|
||||||
value can be used by any command that uses a global scalar value from
|
value can be used by any command that uses a global scalar value from
|
||||||
a compute as input. See <A HREF = "Section_howto.html#howto_15">this section</A>
|
a compute as input. See <A HREF = "Section_howto.html#howto_15">Section_howto
|
||||||
for an overview of LAMMPS output options.
|
15</A> for an overview of LAMMPS output
|
||||||
|
options.
|
||||||
</P>
|
</P>
|
||||||
<P>The scalar value calculated by this compute is "extensive". The
|
<P>The scalar value calculated by this compute is "extensive". The
|
||||||
scalar value will be in energy <A HREF = "units.html">units</A>.
|
scalar value will be in energy <A HREF = "units.html">units</A>.
|
||||||
|
|||||||
@ -79,8 +79,9 @@ more instructions on how to use the accelerated styles effectively.
|
|||||||
|
|
||||||
This compute calculates a global scalar (the potential energy). This
|
This compute calculates a global scalar (the potential energy). This
|
||||||
value can be used by any command that uses a global scalar value from
|
value can be used by any command that uses a global scalar value from
|
||||||
a compute as input. See "this section"_Section_howto.html#howto_15
|
a compute as input. See "Section_howto
|
||||||
for an overview of LAMMPS output options.
|
15"_Section_howto.html#howto_15 for an overview of LAMMPS output
|
||||||
|
options.
|
||||||
|
|
||||||
The scalar value calculated by this compute is "extensive". The
|
The scalar value calculated by this compute is "extensive". The
|
||||||
scalar value will be in energy "units"_units.html.
|
scalar value will be in energy "units"_units.html.
|
||||||
|
|||||||
@ -70,8 +70,8 @@ the system energy.
|
|||||||
</P>
|
</P>
|
||||||
<P>This compute calculates a per-atom vector, which can be accessed by
|
<P>This compute calculates a per-atom vector, which can be accessed by
|
||||||
any command that uses per-atom values from a compute as input. See
|
any command that uses per-atom values from a compute as input. See
|
||||||
<A HREF = "Section_howto.html#howto_15">this section</A> for an overview of LAMMPS
|
<A HREF = "Section_howto.html#howto_15">Section_howto 15</A> for an overview of
|
||||||
output options.
|
LAMMPS output options.
|
||||||
</P>
|
</P>
|
||||||
<P>The per-atom vector values will be in energy <A HREF = "units.html">units</A>.
|
<P>The per-atom vector values will be in energy <A HREF = "units.html">units</A>.
|
||||||
</P>
|
</P>
|
||||||
|
|||||||
@ -67,8 +67,8 @@ the system energy.
|
|||||||
|
|
||||||
This compute calculates a per-atom vector, which can be accessed by
|
This compute calculates a per-atom vector, which can be accessed by
|
||||||
any command that uses per-atom values from a compute as input. See
|
any command that uses per-atom values from a compute as input. See
|
||||||
"this section"_Section_howto.html#howto_15 for an overview of LAMMPS
|
"Section_howto 15"_Section_howto.html#howto_15 for an overview of
|
||||||
output options.
|
LAMMPS output options.
|
||||||
|
|
||||||
The per-atom vector values will be in energy "units"_units.html.
|
The per-atom vector values will be in energy "units"_units.html.
|
||||||
|
|
||||||
|
|||||||
@ -104,8 +104,8 @@ coordinate (center of the bin), Each successive set of 2 columns has
|
|||||||
the g(r) and coord(r) values for a specific set of <I>itypeN</I> versus
|
the g(r) and coord(r) values for a specific set of <I>itypeN</I> versus
|
||||||
<I>jtypeN</I> interactions, as described above. These values can be used
|
<I>jtypeN</I> interactions, as described above. These values can be used
|
||||||
by any command that uses a global values from a compute as input. See
|
by any command that uses a global values from a compute as input. See
|
||||||
<A HREF = "Section_howto.html#howto_15">this section</A> for an overview of LAMMPS
|
<A HREF = "Section_howto.html#howto_15">Section_howto 15</A> for an overview of
|
||||||
output options.
|
LAMMPS output options.
|
||||||
</P>
|
</P>
|
||||||
<P>The array values calculated by this compute are all "intensive".
|
<P>The array values calculated by this compute are all "intensive".
|
||||||
</P>
|
</P>
|
||||||
|
|||||||
@ -101,8 +101,8 @@ coordinate (center of the bin), Each successive set of 2 columns has
|
|||||||
the g(r) and coord(r) values for a specific set of {itypeN} versus
|
the g(r) and coord(r) values for a specific set of {itypeN} versus
|
||||||
{jtypeN} interactions, as described above. These values can be used
|
{jtypeN} interactions, as described above. These values can be used
|
||||||
by any command that uses a global values from a compute as input. See
|
by any command that uses a global values from a compute as input. See
|
||||||
"this section"_Section_howto.html#howto_15 for an overview of LAMMPS
|
"Section_howto 15"_Section_howto.html#howto_15 for an overview of
|
||||||
output options.
|
LAMMPS output options.
|
||||||
|
|
||||||
The array values calculated by this compute are all "intensive".
|
The array values calculated by this compute are all "intensive".
|
||||||
|
|
||||||
|
|||||||
@ -173,8 +173,8 @@ divides by the appropriate atom count.
|
|||||||
specified or a global vector of length N where N is the number of
|
specified or a global vector of length N where N is the number of
|
||||||
inputs, and which can be accessed by indices 1 to N. These values can
|
inputs, and which can be accessed by indices 1 to N. These values can
|
||||||
be used by any command that uses global scalar or vector values from a
|
be used by any command that uses global scalar or vector values from a
|
||||||
compute as input. See <A HREF = "Section_howto.html#howto_15">this section</A> for
|
compute as input. See <A HREF = "Section_howto.html#howto_15">Section_howto 15</A>
|
||||||
an overview of LAMMPS output options.
|
for an overview of LAMMPS output options.
|
||||||
</P>
|
</P>
|
||||||
<P>All the scalar or vector values calculated by this compute are
|
<P>All the scalar or vector values calculated by this compute are
|
||||||
"intensive", except when the <I>sum</I> mode is used on per-atom or local
|
"intensive", except when the <I>sum</I> mode is used on per-atom or local
|
||||||
|
|||||||
@ -160,8 +160,8 @@ This compute calculates a global scalar if a single input value is
|
|||||||
specified or a global vector of length N where N is the number of
|
specified or a global vector of length N where N is the number of
|
||||||
inputs, and which can be accessed by indices 1 to N. These values can
|
inputs, and which can be accessed by indices 1 to N. These values can
|
||||||
be used by any command that uses global scalar or vector values from a
|
be used by any command that uses global scalar or vector values from a
|
||||||
compute as input. See "this section"_Section_howto.html#howto_15 for
|
compute as input. See "Section_howto 15"_Section_howto.html#howto_15
|
||||||
an overview of LAMMPS output options.
|
for an overview of LAMMPS output options.
|
||||||
|
|
||||||
All the scalar or vector values calculated by this compute are
|
All the scalar or vector values calculated by this compute are
|
||||||
"intensive", except when the {sum} mode is used on per-atom or local
|
"intensive", except when the {sum} mode is used on per-atom or local
|
||||||
|
|||||||
@ -102,8 +102,9 @@ contribution can easily be computed.
|
|||||||
</P>
|
</P>
|
||||||
<P>This compute calculates a per-atom array with 6 columns, which can be
|
<P>This compute calculates a per-atom array with 6 columns, which can be
|
||||||
accessed by indices 1-6 by any command that uses per-atom values from
|
accessed by indices 1-6 by any command that uses per-atom values from
|
||||||
a compute as input. See <A HREF = "Section_howto.html#howto_15">this section</A>
|
a compute as input. See <A HREF = "Section_howto.html#howto_15">Section_howto
|
||||||
for an overview of LAMMPS output options.
|
15</A> for an overview of LAMMPS output
|
||||||
|
options.
|
||||||
</P>
|
</P>
|
||||||
<P>The per-atom array values will be in pressure*volume
|
<P>The per-atom array values will be in pressure*volume
|
||||||
<A HREF = "units.html">units</A> as discussed above.
|
<A HREF = "units.html">units</A> as discussed above.
|
||||||
|
|||||||
@ -99,8 +99,9 @@ contribution can easily be computed.
|
|||||||
|
|
||||||
This compute calculates a per-atom array with 6 columns, which can be
|
This compute calculates a per-atom array with 6 columns, which can be
|
||||||
accessed by indices 1-6 by any command that uses per-atom values from
|
accessed by indices 1-6 by any command that uses per-atom values from
|
||||||
a compute as input. See "this section"_Section_howto.html#howto_15
|
a compute as input. See "Section_howto
|
||||||
for an overview of LAMMPS output options.
|
15"_Section_howto.html#howto_15 for an overview of LAMMPS output
|
||||||
|
options.
|
||||||
|
|
||||||
The per-atom array values will be in pressure*volume
|
The per-atom array values will be in pressure*volume
|
||||||
"units"_units.html as discussed above.
|
"units"_units.html as discussed above.
|
||||||
|
|||||||
@ -102,8 +102,9 @@ du/dl can be found in the paper by <A HREF = "#Eike">Eike</A>.
|
|||||||
</P>
|
</P>
|
||||||
<P>This compute calculates a global scalar, namely dUs/dlambda. This
|
<P>This compute calculates a global scalar, namely dUs/dlambda. This
|
||||||
value can be used by any command that uses a global scalar value from
|
value can be used by any command that uses a global scalar value from
|
||||||
a compute as input. See <A HREF = "Section_howto.html#howto_15">this section</A>
|
a compute as input. See <A HREF = "Section_howto.html#howto_15">Section_howto
|
||||||
for an overview of LAMMPS output options.
|
15</A> for an overview of LAMMPS output
|
||||||
|
options.
|
||||||
</P>
|
</P>
|
||||||
<P>The scalar value calculated by this compute is "extensive".
|
<P>The scalar value calculated by this compute is "extensive".
|
||||||
</P>
|
</P>
|
||||||
|
|||||||
@ -94,8 +94,9 @@ du/dl can be found in the paper by "Eike"_#Eike.
|
|||||||
|
|
||||||
This compute calculates a global scalar, namely dUs/dlambda. This
|
This compute calculates a global scalar, namely dUs/dlambda. This
|
||||||
value can be used by any command that uses a global scalar value from
|
value can be used by any command that uses a global scalar value from
|
||||||
a compute as input. See "this section"_Section_howto.html#howto_15
|
a compute as input. See "Section_howto
|
||||||
for an overview of LAMMPS output options.
|
15"_Section_howto.html#howto_15 for an overview of LAMMPS output
|
||||||
|
options.
|
||||||
|
|
||||||
The scalar value calculated by this compute is "extensive".
|
The scalar value calculated by this compute is "extensive".
|
||||||
|
|
||||||
|
|||||||
@ -55,9 +55,9 @@ since if the maximum tilt factor is 5 (as in this example), then
|
|||||||
configurations with tilt = ..., -15, -5, 5, 15, 25, ... are all
|
configurations with tilt = ..., -15, -5, 5, 15, 25, ... are all
|
||||||
geometrically equivalent.
|
geometrically equivalent.
|
||||||
</P>
|
</P>
|
||||||
<P>See <A HREF = "Section_howto.html#howto_12">this section</A> of the doc pages for a
|
<P>See <A HREF = "Section_howto.html#howto_12">Section_howto 12</A> of the doc pages
|
||||||
geometric description of triclinic boxes, as defined by LAMMPS, and
|
for a geometric description of triclinic boxes, as defined by LAMMPS,
|
||||||
how to transform these parameters to and from other commonly used
|
and how to transform these parameters to and from other commonly used
|
||||||
triclinic representations.
|
triclinic representations.
|
||||||
</P>
|
</P>
|
||||||
<P>When a prism region is used, the simulation domain must be periodic in
|
<P>When a prism region is used, the simulation domain must be periodic in
|
||||||
|
|||||||
@ -52,9 +52,9 @@ since if the maximum tilt factor is 5 (as in this example), then
|
|||||||
configurations with tilt = ..., -15, -5, 5, 15, 25, ... are all
|
configurations with tilt = ..., -15, -5, 5, 15, 25, ... are all
|
||||||
geometrically equivalent.
|
geometrically equivalent.
|
||||||
|
|
||||||
See "this section"_Section_howto.html#howto_12 of the doc pages for a
|
See "Section_howto 12"_Section_howto.html#howto_12 of the doc pages
|
||||||
geometric description of triclinic boxes, as defined by LAMMPS, and
|
for a geometric description of triclinic boxes, as defined by LAMMPS,
|
||||||
how to transform these parameters to and from other commonly used
|
and how to transform these parameters to and from other commonly used
|
||||||
triclinic representations.
|
triclinic representations.
|
||||||
|
|
||||||
When a prism region is used, the simulation domain must be periodic in
|
When a prism region is used, the simulation domain must be periodic in
|
||||||
|
|||||||
@ -283,9 +283,9 @@ coordinate format that many codes can read.
|
|||||||
</P>
|
</P>
|
||||||
<P>Note that DCD, XTC, and XYZ formatted files can be read directly by
|
<P>Note that DCD, XTC, and XYZ formatted files can be read directly by
|
||||||
<A HREF = "http://www.ks.uiuc.edu/Research/vmd">VMD</A> (a popular molecular viewing
|
<A HREF = "http://www.ks.uiuc.edu/Research/vmd">VMD</A> (a popular molecular viewing
|
||||||
program). See <A HREF = "Section_tools.html#vmd">this section</A> of the manual and
|
program). See <A HREF = "Section_tools.html#vmd">Section tools</A> of the manual
|
||||||
the tools/lmp2vmd/README.txt file for more information about support
|
and the tools/lmp2vmd/README.txt file for more information about
|
||||||
in VMD for reading and visualizing LAMMPS dump files.
|
support in VMD for reading and visualizing LAMMPS dump files.
|
||||||
</P>
|
</P>
|
||||||
<HR>
|
<HR>
|
||||||
|
|
||||||
|
|||||||
@ -272,9 +272,9 @@ coordinate format that many codes can read.
|
|||||||
|
|
||||||
Note that DCD, XTC, and XYZ formatted files can be read directly by
|
Note that DCD, XTC, and XYZ formatted files can be read directly by
|
||||||
"VMD"_http://www.ks.uiuc.edu/Research/vmd (a popular molecular viewing
|
"VMD"_http://www.ks.uiuc.edu/Research/vmd (a popular molecular viewing
|
||||||
program). See "this section"_Section_tools.html#vmd of the manual and
|
program). See "Section tools"_Section_tools.html#vmd of the manual
|
||||||
the tools/lmp2vmd/README.txt file for more information about support
|
and the tools/lmp2vmd/README.txt file for more information about
|
||||||
in VMD for reading and visualizing LAMMPS dump files.
|
support in VMD for reading and visualizing LAMMPS dump files.
|
||||||
|
|
||||||
:line
|
:line
|
||||||
|
|
||||||
|
|||||||
@ -87,9 +87,9 @@ define the lattice spacings.
|
|||||||
<P>No information about this fix is written to <A HREF = "restart.html">binary restart
|
<P>No information about this fix is written to <A HREF = "restart.html">binary restart
|
||||||
files</A>. None of the <A HREF = "fix_modify.html">fix_modify</A> options
|
files</A>. None of the <A HREF = "fix_modify.html">fix_modify</A> options
|
||||||
are relevant to this fix. No global or per-atom quantities are stored
|
are relevant to this fix. No global or per-atom quantities are stored
|
||||||
by this fix for access by various <A HREF = "Section_howto.html#4_15">output
|
by this fix for access by various <A HREF = "Section_howto.html#howto_15">output
|
||||||
commands</A>. No parameter of this fix can be
|
commands</A>. No parameter of this fix can
|
||||||
used with the <I>start/stop</I> keywords of the <A HREF = "run.html">run</A> command.
|
be used with the <I>start/stop</I> keywords of the <A HREF = "run.html">run</A> command.
|
||||||
This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
|
This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
|
||||||
</P>
|
</P>
|
||||||
<P><B>Restrictions:</B>
|
<P><B>Restrictions:</B>
|
||||||
@ -98,8 +98,9 @@ This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>
|
|||||||
LAMMPS was built with that package. See the <A HREF = "Section_start.html#start_3">Making
|
LAMMPS was built with that package. See the <A HREF = "Section_start.html#start_3">Making
|
||||||
LAMMPS</A> section for more info.
|
LAMMPS</A> section for more info.
|
||||||
</P>
|
</P>
|
||||||
<P>The zhi boundary on which atoms are added with append_atoms must be shrink-wrapped.
|
<P>The zhi boundary on which atoms are added with append_atoms must be
|
||||||
The zlo boundary may be any boundary type other than periodic.
|
shrink-wrapped. The zlo boundary may be any boundary type other than
|
||||||
|
periodic.
|
||||||
</P>
|
</P>
|
||||||
<P><B>Related commands:</B>
|
<P><B>Related commands:</B>
|
||||||
</P>
|
</P>
|
||||||
|
|||||||
@ -78,8 +78,8 @@ No information about this fix is written to "binary restart
|
|||||||
files"_restart.html. None of the "fix_modify"_fix_modify.html options
|
files"_restart.html. None of the "fix_modify"_fix_modify.html options
|
||||||
are relevant to this fix. No global or per-atom quantities are stored
|
are relevant to this fix. No global or per-atom quantities are stored
|
||||||
by this fix for access by various "output
|
by this fix for access by various "output
|
||||||
commands"_Section_howto.html#4_15. No parameter of this fix can be
|
commands"_Section_howto.html#howto_15. No parameter of this fix can
|
||||||
used with the {start/stop} keywords of the "run"_run.html command.
|
be used with the {start/stop} keywords of the "run"_run.html command.
|
||||||
This fix is not invoked during "energy minimization"_minimize.html.
|
This fix is not invoked during "energy minimization"_minimize.html.
|
||||||
|
|
||||||
[Restrictions:]
|
[Restrictions:]
|
||||||
@ -88,8 +88,9 @@ This fix style is part of the SHOCK package. It is only enabled if
|
|||||||
LAMMPS was built with that package. See the "Making
|
LAMMPS was built with that package. See the "Making
|
||||||
LAMMPS"_Section_start.html#start_3 section for more info.
|
LAMMPS"_Section_start.html#start_3 section for more info.
|
||||||
|
|
||||||
The zhi boundary on which atoms are added with append_atoms must be shrink-wrapped.
|
The zhi boundary on which atoms are added with append_atoms must be
|
||||||
The zlo boundary may be any boundary type other than periodic.
|
shrink-wrapped. The zlo boundary may be any boundary type other than
|
||||||
|
periodic.
|
||||||
|
|
||||||
[Related commands:]
|
[Related commands:]
|
||||||
|
|
||||||
|
|||||||
@ -37,9 +37,9 @@ LAMMPS.
|
|||||||
<P>No information about this fix is written to <A HREF = "restart.html">binary restart
|
<P>No information about this fix is written to <A HREF = "restart.html">binary restart
|
||||||
files</A>. None of the <A HREF = "fix_modify.html">fix_modify</A> options
|
files</A>. None of the <A HREF = "fix_modify.html">fix_modify</A> options
|
||||||
are relevant to this fix. No global or per-atom quantities are stored
|
are relevant to this fix. No global or per-atom quantities are stored
|
||||||
by this fix for access by various <A HREF = "Section_howto.html#4_15">output
|
by this fix for access by various <A HREF = "Section_howto.html#howto_15">output
|
||||||
commands</A>. No parameter of this fix can be
|
commands</A>. No parameter of this fix can
|
||||||
used with the <I>start/stop</I> keywords of the <A HREF = "run.html">run</A> command.
|
be used with the <I>start/stop</I> keywords of the <A HREF = "run.html">run</A> command.
|
||||||
This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
|
This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
|
||||||
</P>
|
</P>
|
||||||
<P><B>Restrictions:</B>
|
<P><B>Restrictions:</B>
|
||||||
|
|||||||
@ -35,8 +35,8 @@ No information about this fix is written to "binary restart
|
|||||||
files"_restart.html. None of the "fix_modify"_fix_modify.html options
|
files"_restart.html. None of the "fix_modify"_fix_modify.html options
|
||||||
are relevant to this fix. No global or per-atom quantities are stored
|
are relevant to this fix. No global or per-atom quantities are stored
|
||||||
by this fix for access by various "output
|
by this fix for access by various "output
|
||||||
commands"_Section_howto.html#4_15. No parameter of this fix can be
|
commands"_Section_howto.html#howto_15. No parameter of this fix can
|
||||||
used with the {start/stop} keywords of the "run"_run.html command.
|
be used with the {start/stop} keywords of the "run"_run.html command.
|
||||||
This fix is not invoked during "energy minimization"_minimize.html.
|
This fix is not invoked during "energy minimization"_minimize.html.
|
||||||
|
|
||||||
[Restrictions:]
|
[Restrictions:]
|
||||||
|
|||||||
@ -38,9 +38,9 @@ LAMMPS.
|
|||||||
<P>No information about this fix is written to <A HREF = "restart.html">binary restart
|
<P>No information about this fix is written to <A HREF = "restart.html">binary restart
|
||||||
files</A>. None of the <A HREF = "fix_modify.html">fix_modify</A> options
|
files</A>. None of the <A HREF = "fix_modify.html">fix_modify</A> options
|
||||||
are relevant to this fix. No global or per-atom quantities are stored
|
are relevant to this fix. No global or per-atom quantities are stored
|
||||||
by this fix for access by various <A HREF = "Section_howto.html#4_15">output
|
by this fix for access by various <A HREF = "Section_howto.html#howto_15">output
|
||||||
commands</A>. No parameter of this fix can be
|
commands</A>. No parameter of this fix can
|
||||||
used with the <I>start/stop</I> keywords of the <A HREF = "run.html">run</A> command.
|
be used with the <I>start/stop</I> keywords of the <A HREF = "run.html">run</A> command.
|
||||||
This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
|
This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
|
||||||
</P>
|
</P>
|
||||||
<P><B>Restrictions:</B>
|
<P><B>Restrictions:</B>
|
||||||
|
|||||||
@ -36,8 +36,8 @@ No information about this fix is written to "binary restart
|
|||||||
files"_restart.html. None of the "fix_modify"_fix_modify.html options
|
files"_restart.html. None of the "fix_modify"_fix_modify.html options
|
||||||
are relevant to this fix. No global or per-atom quantities are stored
|
are relevant to this fix. No global or per-atom quantities are stored
|
||||||
by this fix for access by various "output
|
by this fix for access by various "output
|
||||||
commands"_Section_howto.html#4_15. No parameter of this fix can be
|
commands"_Section_howto.html#howto_15. No parameter of this fix can
|
||||||
used with the {start/stop} keywords of the "run"_run.html command.
|
be used with the {start/stop} keywords of the "run"_run.html command.
|
||||||
This fix is not invoked during "energy minimization"_minimize.html.
|
This fix is not invoked during "energy minimization"_minimize.html.
|
||||||
|
|
||||||
[Restrictions:]
|
[Restrictions:]
|
||||||
|
|||||||
@ -29,8 +29,8 @@
|
|||||||
simulation run via the <A HREF = "neb.html">neb</A> command to perform a nudged
|
simulation run via the <A HREF = "neb.html">neb</A> command to perform a nudged
|
||||||
elastic band (NEB) calculation for transition state finding. Hi-level
|
elastic band (NEB) calculation for transition state finding. Hi-level
|
||||||
explanations of NEB are given with the <A HREF = "neb.html">neb</A> command and in
|
explanations of NEB are given with the <A HREF = "neb.html">neb</A> command and in
|
||||||
<A HREF = "Section_howto.html#howto_5">this section</A> of the manual. The fix neb
|
<A HREF = "Section_howto.html#howto_5">Section_howto 5</A> of the manual. The fix
|
||||||
command must be used with the "neb" command to define how
|
neb command must be used with the "neb" command to define how
|
||||||
inter-replica forces are computed.
|
inter-replica forces are computed.
|
||||||
</P>
|
</P>
|
||||||
<P>Only the N atoms in the fix group experience inter-replica forces.
|
<P>Only the N atoms in the fix group experience inter-replica forces.
|
||||||
|
|||||||
@ -26,8 +26,8 @@ Add inter-replica forces to atoms in the group for a multi-replica
|
|||||||
simulation run via the "neb"_neb.html command to perform a nudged
|
simulation run via the "neb"_neb.html command to perform a nudged
|
||||||
elastic band (NEB) calculation for transition state finding. Hi-level
|
elastic band (NEB) calculation for transition state finding. Hi-level
|
||||||
explanations of NEB are given with the "neb"_neb.html command and in
|
explanations of NEB are given with the "neb"_neb.html command and in
|
||||||
"this section"_Section_howto.html#howto_5 of the manual. The fix neb
|
"Section_howto 5"_Section_howto.html#howto_5 of the manual. The fix
|
||||||
command must be used with the "neb" command to define how
|
neb command must be used with the "neb" command to define how
|
||||||
inter-replica forces are computed.
|
inter-replica forces are computed.
|
||||||
|
|
||||||
Only the N atoms in the fix group experience inter-replica forces.
|
Only the N atoms in the fix group experience inter-replica forces.
|
||||||
|
|||||||
@ -103,12 +103,13 @@ you cannot accurately infer a viscosity and should try increasing
|
|||||||
the Nevery parameter.
|
the Nevery parameter.
|
||||||
</P>
|
</P>
|
||||||
<P>An alternative method for calculating a viscosity is to run a NEMD
|
<P>An alternative method for calculating a viscosity is to run a NEMD
|
||||||
simulation, as described in <A HREF = "Section_howto.html#howto_13">this section</A>
|
simulation, as described in <A HREF = "Section_howto.html#howto_13">Section_howto
|
||||||
of the manual. NEMD simulations deform the simmulation box via the
|
13</A> of the manual. NEMD simulations
|
||||||
<A HREF = "fix_deform.html">fix deform</A> command. Thus they cannot be run on a
|
deform the simmulation box via the <A HREF = "fix_deform.html">fix deform</A>
|
||||||
charged system using a <A HREF = "kspace_style.html">PPPM solver</A> since PPPM does
|
command. Thus they cannot be run on a charged system using a <A HREF = "kspace_style.html">PPPM
|
||||||
not currently support non-orthogonal boxes. Using fix viscosity keeps
|
solver</A> since PPPM does not currently support
|
||||||
the box orthogonal; thus it does not suffer from this limitation.
|
non-orthogonal boxes. Using fix viscosity keeps the box orthogonal;
|
||||||
|
thus it does not suffer from this limitation.
|
||||||
</P>
|
</P>
|
||||||
<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
|
<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
|
||||||
</P>
|
</P>
|
||||||
|
|||||||
@ -92,12 +92,13 @@ you cannot accurately infer a viscosity and should try increasing
|
|||||||
the Nevery parameter.
|
the Nevery parameter.
|
||||||
|
|
||||||
An alternative method for calculating a viscosity is to run a NEMD
|
An alternative method for calculating a viscosity is to run a NEMD
|
||||||
simulation, as described in "this section"_Section_howto.html#howto_13
|
simulation, as described in "Section_howto
|
||||||
of the manual. NEMD simulations deform the simmulation box via the
|
13"_Section_howto.html#howto_13 of the manual. NEMD simulations
|
||||||
"fix deform"_fix_deform.html command. Thus they cannot be run on a
|
deform the simmulation box via the "fix deform"_fix_deform.html
|
||||||
charged system using a "PPPM solver"_kspace_style.html since PPPM does
|
command. Thus they cannot be run on a charged system using a "PPPM
|
||||||
not currently support non-orthogonal boxes. Using fix viscosity keeps
|
solver"_kspace_style.html since PPPM does not currently support
|
||||||
the box orthogonal; thus it does not suffer from this limitation.
|
non-orthogonal boxes. Using fix viscosity keeps the box orthogonal;
|
||||||
|
thus it does not suffer from this limitation.
|
||||||
|
|
||||||
[Restart, fix_modify, output, run start/stop, minimize info:]
|
[Restart, fix_modify, output, run start/stop, minimize info:]
|
||||||
|
|
||||||
|
|||||||
@ -101,9 +101,9 @@ define the lattice spacings.
|
|||||||
<P>No information about this fix is written to <A HREF = "restart.html">binary restart
|
<P>No information about this fix is written to <A HREF = "restart.html">binary restart
|
||||||
files</A>. None of the <A HREF = "fix_modify.html">fix_modify</A> options
|
files</A>. None of the <A HREF = "fix_modify.html">fix_modify</A> options
|
||||||
are relevant to this fix. No global or per-atom quantities are stored
|
are relevant to this fix. No global or per-atom quantities are stored
|
||||||
by this fix for access by various <A HREF = "Section_howto.html#4_15">output
|
by this fix for access by various <A HREF = "Section_howto.html#howoto_15">output
|
||||||
commands</A>. No parameter of this fix can be
|
commands</A>. No parameter of this fix can
|
||||||
used with the <I>start/stop</I> keywords of the <A HREF = "run.html">run</A> command.
|
be used with the <I>start/stop</I> keywords of the <A HREF = "run.html">run</A> command.
|
||||||
This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
|
This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
|
||||||
</P>
|
</P>
|
||||||
<P><B>Restrictions:</B>
|
<P><B>Restrictions:</B>
|
||||||
|
|||||||
@ -92,8 +92,8 @@ No information about this fix is written to "binary restart
|
|||||||
files"_restart.html. None of the "fix_modify"_fix_modify.html options
|
files"_restart.html. None of the "fix_modify"_fix_modify.html options
|
||||||
are relevant to this fix. No global or per-atom quantities are stored
|
are relevant to this fix. No global or per-atom quantities are stored
|
||||||
by this fix for access by various "output
|
by this fix for access by various "output
|
||||||
commands"_Section_howto.html#4_15. No parameter of this fix can be
|
commands"_Section_howto.html#howoto_15. No parameter of this fix can
|
||||||
used with the {start/stop} keywords of the "run"_run.html command.
|
be used with the {start/stop} keywords of the "run"_run.html command.
|
||||||
This fix is not invoked during "energy minimization"_minimize.html.
|
This fix is not invoked during "energy minimization"_minimize.html.
|
||||||
|
|
||||||
[Restrictions:]
|
[Restrictions:]
|
||||||
|
|||||||
@ -66,9 +66,9 @@ above.
|
|||||||
<P>IMPORTANT NOTE: If a command itself requires a quoted argument (e.g. a
|
<P>IMPORTANT NOTE: If a command itself requires a quoted argument (e.g. a
|
||||||
<A HREF = "print.html">print</A> command), then double and single quotes can be used
|
<A HREF = "print.html">print</A> command), then double and single quotes can be used
|
||||||
and nested in the usual manner, as in the examples above and below.
|
and nested in the usual manner, as in the examples above and below.
|
||||||
See <A HREF = "Section_commands.html#cmd_2">this section</A> of the manual for more
|
See <A HREF = "Section_commands.html#cmd_2">Section_commands 2</A> of the manual for
|
||||||
details on using quotes in arguments. Only one of level of nesting is
|
more details on using quotes in arguments. Only one of level of
|
||||||
allowed, but that should be sufficient for most use cases.
|
nesting is allowed, but that should be sufficient for most use cases.
|
||||||
</P>
|
</P>
|
||||||
<P>Note that by using the line continuation character "&", the if command
|
<P>Note that by using the line continuation character "&", the if command
|
||||||
can be spread across many lines, though it is still a single command:
|
can be spread across many lines, though it is still a single command:
|
||||||
|
|||||||
@ -63,9 +63,9 @@ above.
|
|||||||
IMPORTANT NOTE: If a command itself requires a quoted argument (e.g. a
|
IMPORTANT NOTE: If a command itself requires a quoted argument (e.g. a
|
||||||
"print"_print.html command), then double and single quotes can be used
|
"print"_print.html command), then double and single quotes can be used
|
||||||
and nested in the usual manner, as in the examples above and below.
|
and nested in the usual manner, as in the examples above and below.
|
||||||
See "this section"_Section_commands.html#cmd_2 of the manual for more
|
See "Section_commands 2"_Section_commands.html#cmd_2 of the manual for
|
||||||
details on using quotes in arguments. Only one of level of nesting is
|
more details on using quotes in arguments. Only one of level of
|
||||||
allowed, but that should be sufficient for most use cases.
|
nesting is allowed, but that should be sufficient for most use cases.
|
||||||
|
|
||||||
Note that by using the line continuation character "&", the if command
|
Note that by using the line continuation character "&", the if command
|
||||||
can be spread across many lines, though it is still a single command:
|
can be spread across many lines, though it is still a single command:
|
||||||
|
|||||||
@ -33,7 +33,7 @@ the same log file.
|
|||||||
</P>
|
</P>
|
||||||
<P>The file "log.lammps" is the default log file for a LAMMPS run. The
|
<P>The file "log.lammps" is the default log file for a LAMMPS run. The
|
||||||
name of the initial log file can also be set by the command-line
|
name of the initial log file can also be set by the command-line
|
||||||
switch -log. See <A HREF = "Section_start.html#start_6">this section</A> for
|
switch -log. See <A HREF = "Section_start.html#start_6">Section_start 6</A> for
|
||||||
details.
|
details.
|
||||||
</P>
|
</P>
|
||||||
<P><B>Restrictions:</B> none
|
<P><B>Restrictions:</B> none
|
||||||
|
|||||||
@ -30,7 +30,7 @@ the same log file.
|
|||||||
|
|
||||||
The file "log.lammps" is the default log file for a LAMMPS run. The
|
The file "log.lammps" is the default log file for a LAMMPS run. The
|
||||||
name of the initial log file can also be set by the command-line
|
name of the initial log file can also be set by the command-line
|
||||||
switch -log. See "this section"_Section_start.html#start_6 for
|
switch -log. See "Section_start 6"_Section_start.html#start_6 for
|
||||||
details.
|
details.
|
||||||
|
|
||||||
[Restrictions:] none
|
[Restrictions:] none
|
||||||
|
|||||||
10
doc/neb.html
10
doc/neb.html
@ -42,11 +42,11 @@ follows the discussion in these 3 papers: <A HREF = "#Henkelman1">(Henkelman1)</
|
|||||||
</P>
|
</P>
|
||||||
<P>Each replica runs on a partition of one or more processors. Processor
|
<P>Each replica runs on a partition of one or more processors. Processor
|
||||||
partitions are defined at run-time using the -partition command-line
|
partitions are defined at run-time using the -partition command-line
|
||||||
switch; see <A HREF = "Section_start.html#start_6">this section</A> of the manual.
|
switch; see <A HREF = "Section_start.html#start_6">Section_start 6</A> of the
|
||||||
Note that if you have MPI installed, you can run a multi-replica
|
manual. Note that if you have MPI installed, you can run a
|
||||||
simulation with more replicas (partitions) than you have physical
|
multi-replica simulation with more replicas (partitions) than you have
|
||||||
processors, e.g you can run a 10-replica simulation on one or two
|
physical processors, e.g you can run a 10-replica simulation on one or
|
||||||
processors. You will simply not get the performance speed-up you
|
two processors. You will simply not get the performance speed-up you
|
||||||
would see with one or more physical processors per replica. See <A HREF = "Section_howto.html#howto_5">this
|
would see with one or more physical processors per replica. See <A HREF = "Section_howto.html#howto_5">this
|
||||||
section</A> of the manual for further
|
section</A> of the manual for further
|
||||||
discussion.
|
discussion.
|
||||||
|
|||||||
10
doc/neb.txt
10
doc/neb.txt
@ -39,11 +39,11 @@ follows the discussion in these 3 papers: "(Henkelman1)"_#Henkelman1,
|
|||||||
|
|
||||||
Each replica runs on a partition of one or more processors. Processor
|
Each replica runs on a partition of one or more processors. Processor
|
||||||
partitions are defined at run-time using the -partition command-line
|
partitions are defined at run-time using the -partition command-line
|
||||||
switch; see "this section"_Section_start.html#start_6 of the manual.
|
switch; see "Section_start 6"_Section_start.html#start_6 of the
|
||||||
Note that if you have MPI installed, you can run a multi-replica
|
manual. Note that if you have MPI installed, you can run a
|
||||||
simulation with more replicas (partitions) than you have physical
|
multi-replica simulation with more replicas (partitions) than you have
|
||||||
processors, e.g you can run a 10-replica simulation on one or two
|
physical processors, e.g you can run a 10-replica simulation on one or
|
||||||
processors. You will simply not get the performance speed-up you
|
two processors. You will simply not get the performance speed-up you
|
||||||
would see with one or more physical processors per replica. See "this
|
would see with one or more physical processors per replica. See "this
|
||||||
section"_Section_howto.html#howto_5 of the manual for further
|
section"_Section_howto.html#howto_5 of the manual for further
|
||||||
discussion.
|
discussion.
|
||||||
|
|||||||
@ -30,7 +30,7 @@ partition yes 6* fix all nvt temp 1.0 1.0 0.1
|
|||||||
</P>
|
</P>
|
||||||
<P>This command invokes the specified command on a subset of the
|
<P>This command invokes the specified command on a subset of the
|
||||||
partitions of processors you have defined via the -partition
|
partitions of processors you have defined via the -partition
|
||||||
command-line switch. See <A HREF = "Section_start.html#start_6">this section</A>
|
command-line switch. See <A HREF = "Section_start.html#start_6">Section_start 6</A>
|
||||||
for an explanation of the switch.
|
for an explanation of the switch.
|
||||||
</P>
|
</P>
|
||||||
<P>Normally, every input script command in your script is invoked by
|
<P>Normally, every input script command in your script is invoked by
|
||||||
|
|||||||
@ -27,7 +27,7 @@ partition yes 6* fix all nvt temp 1.0 1.0 0.1 :pre
|
|||||||
|
|
||||||
This command invokes the specified command on a subset of the
|
This command invokes the specified command on a subset of the
|
||||||
partitions of processors you have defined via the -partition
|
partitions of processors you have defined via the -partition
|
||||||
command-line switch. See "this section"_Section_start.html#start_6
|
command-line switch. See "Section_start 6"_Section_start.html#start_6
|
||||||
for an explanation of the switch.
|
for an explanation of the switch.
|
||||||
|
|
||||||
Normally, every input script command in your script is invoked by
|
Normally, every input script command in your script is invoked by
|
||||||
|
|||||||
14
doc/prd.html
14
doc/prd.html
@ -71,13 +71,13 @@ event to occur.
|
|||||||
</P>
|
</P>
|
||||||
<P>Each replica runs on a partition of one or more processors. Processor
|
<P>Each replica runs on a partition of one or more processors. Processor
|
||||||
partitions are defined at run-time using the -partition command-line
|
partitions are defined at run-time using the -partition command-line
|
||||||
switch; see <A HREF = "Section_start.html#start_6">this section</A> of the manual.
|
switch; see <A HREF = "Section_start.html#start_6">Section_start 6</A> of the
|
||||||
Note that if you have MPI installed, you can run a multi-replica
|
manual. Note that if you have MPI installed, you can run a
|
||||||
simulation with more replicas (partitions) than you have physical
|
multi-replica simulation with more replicas (partitions) than you have
|
||||||
processors, e.g you can run a 10-replica simulation on one or two
|
physical processors, e.g you can run a 10-replica simulation on one or
|
||||||
processors. For PRD, this makes little sense, since this offers no
|
two processors. For PRD, this makes little sense, since this offers
|
||||||
effective parallel speed-up in searching for infrequent events. See
|
no effective parallel speed-up in searching for infrequent events. See
|
||||||
<A HREF = "Section_howto.html#howto_5">this section</A> of the manual for further
|
<A HREF = "Section_howto.html#howto_5">Section_howto 5</A> of the manual for further
|
||||||
discussion.
|
discussion.
|
||||||
</P>
|
</P>
|
||||||
<P>When a PRD simulation is performed, it is assumed that each replica is
|
<P>When a PRD simulation is performed, it is assumed that each replica is
|
||||||
|
|||||||
14
doc/prd.txt
14
doc/prd.txt
@ -58,13 +58,13 @@ event to occur.
|
|||||||
|
|
||||||
Each replica runs on a partition of one or more processors. Processor
|
Each replica runs on a partition of one or more processors. Processor
|
||||||
partitions are defined at run-time using the -partition command-line
|
partitions are defined at run-time using the -partition command-line
|
||||||
switch; see "this section"_Section_start.html#start_6 of the manual.
|
switch; see "Section_start 6"_Section_start.html#start_6 of the
|
||||||
Note that if you have MPI installed, you can run a multi-replica
|
manual. Note that if you have MPI installed, you can run a
|
||||||
simulation with more replicas (partitions) than you have physical
|
multi-replica simulation with more replicas (partitions) than you have
|
||||||
processors, e.g you can run a 10-replica simulation on one or two
|
physical processors, e.g you can run a 10-replica simulation on one or
|
||||||
processors. For PRD, this makes little sense, since this offers no
|
two processors. For PRD, this makes little sense, since this offers
|
||||||
effective parallel speed-up in searching for infrequent events. See
|
no effective parallel speed-up in searching for infrequent events. See
|
||||||
"this section"_Section_howto.html#howto_5 of the manual for further
|
"Section_howto 5"_Section_howto.html#howto_5 of the manual for further
|
||||||
discussion.
|
discussion.
|
||||||
|
|
||||||
When a PRD simulation is performed, it is assumed that each replica is
|
When a PRD simulation is performed, it is assumed that each replica is
|
||||||
|
|||||||
@ -111,9 +111,9 @@ limitation, since if the maximum tilt factor is 5 (as in this
|
|||||||
example), then configurations with tilt = ..., -15, -5, 5, 15, 25,
|
example), then configurations with tilt = ..., -15, -5, 5, 15, 25,
|
||||||
... are all geometrically equivalent.
|
... are all geometrically equivalent.
|
||||||
</P>
|
</P>
|
||||||
<P>See <A HREF = "Section_howto.html#howto_12">this section</A> of the doc pages for a
|
<P>See <A HREF = "Section_howto.html#howto_12">Section_howto 12</A> of the doc pages
|
||||||
geometric description of triclinic boxes, as defined by LAMMPS, and
|
for a geometric description of triclinic boxes, as defined by LAMMPS,
|
||||||
how to transform these parameters to and from other commonly used
|
and how to transform these parameters to and from other commonly used
|
||||||
triclinic representations.
|
triclinic representations.
|
||||||
</P>
|
</P>
|
||||||
<P>When a triclinic system is used, the simulation domain must be
|
<P>When a triclinic system is used, the simulation domain must be
|
||||||
|
|||||||
@ -108,9 +108,9 @@ limitation, since if the maximum tilt factor is 5 (as in this
|
|||||||
example), then configurations with tilt = ..., -15, -5, 5, 15, 25,
|
example), then configurations with tilt = ..., -15, -5, 5, 15, 25,
|
||||||
... are all geometrically equivalent.
|
... are all geometrically equivalent.
|
||||||
|
|
||||||
See "this section"_Section_howto.html#howto_12 of the doc pages for a
|
See "Section_howto 12"_Section_howto.html#howto_12 of the doc pages
|
||||||
geometric description of triclinic boxes, as defined by LAMMPS, and
|
for a geometric description of triclinic boxes, as defined by LAMMPS,
|
||||||
how to transform these parameters to and from other commonly used
|
and how to transform these parameters to and from other commonly used
|
||||||
triclinic representations.
|
triclinic representations.
|
||||||
|
|
||||||
When a triclinic system is used, the simulation domain must be
|
When a triclinic system is used, the simulation domain must be
|
||||||
|
|||||||
@ -175,9 +175,9 @@ since if the maximum tilt factor is 5 (as in this example), then
|
|||||||
configurations with tilt = ..., -15, -5, 5, 15, 25, ... are all
|
configurations with tilt = ..., -15, -5, 5, 15, 25, ... are all
|
||||||
geometrically equivalent.
|
geometrically equivalent.
|
||||||
</P>
|
</P>
|
||||||
<P>See <A HREF = "Section_howto.html#howto_12">this section</A> of the doc pages for a
|
<P>See <A HREF = "Section_howto.html#howto_12">Section_howto 12</A> of the doc pages
|
||||||
geometric description of triclinic boxes, as defined by LAMMPS, and
|
for a geometric description of triclinic boxes, as defined by LAMMPS,
|
||||||
how to transform these parameters to and from other commonly used
|
and how to transform these parameters to and from other commonly used
|
||||||
triclinic representations.
|
triclinic representations.
|
||||||
</P>
|
</P>
|
||||||
<P>The <I>union</I> style creates a region consisting of the volume of all the
|
<P>The <I>union</I> style creates a region consisting of the volume of all the
|
||||||
|
|||||||
@ -166,9 +166,9 @@ since if the maximum tilt factor is 5 (as in this example), then
|
|||||||
configurations with tilt = ..., -15, -5, 5, 15, 25, ... are all
|
configurations with tilt = ..., -15, -5, 5, 15, 25, ... are all
|
||||||
geometrically equivalent.
|
geometrically equivalent.
|
||||||
|
|
||||||
See "this section"_Section_howto.html#howto_12 of the doc pages for a
|
See "Section_howto 12"_Section_howto.html#howto_12 of the doc pages
|
||||||
geometric description of triclinic boxes, as defined by LAMMPS, and
|
for a geometric description of triclinic boxes, as defined by LAMMPS,
|
||||||
how to transform these parameters to and from other commonly used
|
and how to transform these parameters to and from other commonly used
|
||||||
triclinic representations.
|
triclinic representations.
|
||||||
|
|
||||||
The {union} style creates a region consisting of the volume of all the
|
The {union} style creates a region consisting of the volume of all the
|
||||||
|
|||||||
@ -69,7 +69,7 @@ simulations performed by LAMMPS.
|
|||||||
|
|
||||||
<P>The <I>verlet/split</I> style is also a velocity-Verlet integrator, but it
|
<P>The <I>verlet/split</I> style is also a velocity-Verlet integrator, but it
|
||||||
splits the force calculation within each timestep over 2 partitions of
|
splits the force calculation within each timestep over 2 partitions of
|
||||||
processors. See <A HREF = "Section_start.html#start_6">this section</A> for an
|
processors. See <A HREF = "Section_start.html#start_6">Section_start 6</A> for an
|
||||||
explanation of the -partition command-line switch.
|
explanation of the -partition command-line switch.
|
||||||
</P>
|
</P>
|
||||||
<P>Specifically, this style performs all computation except the
|
<P>Specifically, this style performs all computation except the
|
||||||
|
|||||||
@ -64,7 +64,7 @@ The {verlet} style is a standard velocity-Verlet integrator.
|
|||||||
|
|
||||||
The {verlet/split} style is also a velocity-Verlet integrator, but it
|
The {verlet/split} style is also a velocity-Verlet integrator, but it
|
||||||
splits the force calculation within each timestep over 2 partitions of
|
splits the force calculation within each timestep over 2 partitions of
|
||||||
processors. See "this section"_Section_start.html#start_6 for an
|
processors. See "Section_start 6"_Section_start.html#start_6 for an
|
||||||
explanation of the -partition command-line switch.
|
explanation of the -partition command-line switch.
|
||||||
|
|
||||||
Specifically, this style performs all computation except the
|
Specifically, this style performs all computation except the
|
||||||
|
|||||||
@ -102,8 +102,9 @@ restricts you to having exactly one processor per replica. For more
|
|||||||
information, see the documentation for the <A HREF = "neb.html">neb</A> command. In
|
information, see the documentation for the <A HREF = "neb.html">neb</A> command. In
|
||||||
the current LAMMPS implementation of TAD, all the non-NEB TAD
|
the current LAMMPS implementation of TAD, all the non-NEB TAD
|
||||||
operations are performed on the first partition, while the other
|
operations are performed on the first partition, while the other
|
||||||
partitions remain idle. See <A HREF = "Section_howto.html#howto_5">this section</A>
|
partitions remain idle. See <A HREF = "Section_howto.html#howto_5">Section_howto
|
||||||
of the manual for further discussion of multi-replica simulations.
|
5</A> of the manual for further discussion of
|
||||||
|
multi-replica simulations.
|
||||||
</P>
|
</P>
|
||||||
<P>A TAD run has several stages, which are repeated each time an event is
|
<P>A TAD run has several stages, which are repeated each time an event is
|
||||||
performed. The logic for a TAD run is as follows:
|
performed. The logic for a TAD run is as follows:
|
||||||
|
|||||||
@ -91,8 +91,9 @@ restricts you to having exactly one processor per replica. For more
|
|||||||
information, see the documentation for the "neb"_neb.html command. In
|
information, see the documentation for the "neb"_neb.html command. In
|
||||||
the current LAMMPS implementation of TAD, all the non-NEB TAD
|
the current LAMMPS implementation of TAD, all the non-NEB TAD
|
||||||
operations are performed on the first partition, while the other
|
operations are performed on the first partition, while the other
|
||||||
partitions remain idle. See "this section"_Section_howto.html#howto_5
|
partitions remain idle. See "Section_howto
|
||||||
of the manual for further discussion of multi-replica simulations.
|
5"_Section_howto.html#howto_5 of the manual for further discussion of
|
||||||
|
multi-replica simulations.
|
||||||
|
|
||||||
|
|
||||||
A TAD run has several stages, which are repeated each time an event is
|
A TAD run has several stages, which are repeated each time an event is
|
||||||
|
|||||||
@ -35,11 +35,11 @@ replicas (ensembles) of a system. Two or more replicas must be used.
|
|||||||
</P>
|
</P>
|
||||||
<P>Each replica runs on a partition of one or more processors. Processor
|
<P>Each replica runs on a partition of one or more processors. Processor
|
||||||
partitions are defined at run-time using the -partition command-line
|
partitions are defined at run-time using the -partition command-line
|
||||||
switch; see <A HREF = "Section_start.html#start_6">this section</A> of the manual.
|
switch; see <A HREF = "Section_start.html#start_6">Section_start 6</A> of the
|
||||||
Note that if you have MPI installed, you can run a multi-replica
|
manual. Note that if you have MPI installed, you can run a
|
||||||
simulation with more replicas (partitions) than you have physical
|
multi-replica simulation with more replicas (partitions) than you have
|
||||||
processors, e.g you can run a 10-replica simulation on one or two
|
physical processors, e.g you can run a 10-replica simulation on one or
|
||||||
processors. You will simply not get the performance speed-up you
|
two processors. You will simply not get the performance speed-up you
|
||||||
would see with one or more physical processors per replica. See <A HREF = "Section_howto.html#howto_5">this
|
would see with one or more physical processors per replica. See <A HREF = "Section_howto.html#howto_5">this
|
||||||
section</A> of the manual for further
|
section</A> of the manual for further
|
||||||
discussion.
|
discussion.
|
||||||
|
|||||||
@ -32,11 +32,11 @@ replicas (ensembles) of a system. Two or more replicas must be used.
|
|||||||
|
|
||||||
Each replica runs on a partition of one or more processors. Processor
|
Each replica runs on a partition of one or more processors. Processor
|
||||||
partitions are defined at run-time using the -partition command-line
|
partitions are defined at run-time using the -partition command-line
|
||||||
switch; see "this section"_Section_start.html#start_6 of the manual.
|
switch; see "Section_start 6"_Section_start.html#start_6 of the
|
||||||
Note that if you have MPI installed, you can run a multi-replica
|
manual. Note that if you have MPI installed, you can run a
|
||||||
simulation with more replicas (partitions) than you have physical
|
multi-replica simulation with more replicas (partitions) than you have
|
||||||
processors, e.g you can run a 10-replica simulation on one or two
|
physical processors, e.g you can run a 10-replica simulation on one or
|
||||||
processors. You will simply not get the performance speed-up you
|
two processors. You will simply not get the performance speed-up you
|
||||||
would see with one or more physical processors per replica. See "this
|
would see with one or more physical processors per replica. See "this
|
||||||
section"_Section_howto.html#howto_5 of the manual for further
|
section"_Section_howto.html#howto_5 of the manual for further
|
||||||
discussion.
|
discussion.
|
||||||
|
|||||||
Reference in New Issue
Block a user