forked from lijiext/lammps
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@6813 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
sjplimp
parent
ae65078601
commit
61387a32b2
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@ -329,7 +329,7 @@ truncation errors and thus do not always need to be performed in
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double precision. Using the -DFFT_SINGLE setting trades off a little
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accuracy for reduced memory use and parallel communication costs for
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transposing 3d FFT data. Note that single precision FFTs have only
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been tested with the FFTW3, FFTW2, MKL, and KISS FFT packages.
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been tested with the FFTW3, FFTW2, MKL, and KISS FFT options.
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</P>
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<P><B>Step 7</B>
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</P>
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@ -504,7 +504,7 @@ and USER-REAXC. The fourth project includes the USER-AWPMD package.
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</P>
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<UL><LI><A HREF = "#start_3_1">Package basics</A>
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<LI><A HREF = "#start_3_2">Including/excluding packages</A>
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<LI><A HREF = "#start_3_3">Packages that require extra LAMMPS libraries</A>
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<LI><A HREF = "#start_3_3">Packages that require extra libraries</A>
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<LI><A HREF = "#start_3_4">Additional Makefile settings for extra libraries</A>
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</UL>
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<HR>
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@ -517,49 +517,39 @@ files that enable a specific set of features. For example, force
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fields for molecular systems or granular systems are in packages. You
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can see the list of all packages by typing "make package".
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</P>
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<P>The current list of standard packages is as follows:
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<P>If you use a command in a LAMMPS input script that is specific to a
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particular package, you must have built LAMMPS with that package, else
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you will get an error that the style is invalid or the command is
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unknown. Every command's doc page specfies if it is part of a
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package. You can also type
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</P>
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<DIV ALIGN=center><TABLE BORDER=1 >
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<TR><TD >asphere </TD><TD > aspherical particles and force fields</TD></TR>
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<TR><TD >class2 </TD><TD > class 2 force fields</TD></TR>
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<TR><TD >colloid </TD><TD > colloidal particle force fields</TD></TR>
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<TR><TD >dipole </TD><TD > point dipole particles and force fields</TD></TR>
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<TR><TD >dsmc </TD><TD > Direct Simulation Monte Carlo (DMSC) pair style</TD></TR>
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<TR><TD >gpu </TD><TD > GPU-enabled force field styles</TD></TR>
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<TR><TD >granular </TD><TD > force fields and boundary conditions for granular systems</TD></TR>
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<TR><TD >kspace </TD><TD > long-range Ewald and particle-mesh (PPPM) solvers</TD></TR>
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<TR><TD >manybody </TD><TD > metal, 3-body, bond-order potentials</TD></TR>
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<TR><TD >meam </TD><TD > modified embedded atom method (MEAM) potential</TD></TR>
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<TR><TD >molecule </TD><TD > force fields for molecular systems</TD></TR>
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<TR><TD >opt </TD><TD > optimized versions of a few pair potentials</TD></TR>
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<TR><TD >peri </TD><TD > Peridynamics model and potential</TD></TR>
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<TR><TD >poems </TD><TD > coupled rigid body motion</TD></TR>
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<TR><TD >reax </TD><TD > ReaxFF potential</TD></TR>
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<TR><TD >replica </TD><TD > multi-replica methods</TD></TR>
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<TR><TD >shock </TD><TD > methods for MD simulations of shock loading</TD></TR>
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<TR><TD >srd </TD><TD > stochastic rotation dynamics (SRD)</TD></TR>
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<TR><TD >xtc </TD><TD > dump atom snapshots in XTC format
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</TD></TR></TABLE></DIV>
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<P>There are also several user-contributed packages which may be as
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simple as a single additional file (see the src/USER-MISC directory)
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or many files grouped together which add a specific functionality to
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the code.
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<PRE>lmp_machine -h
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</PRE>
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<P>to run your executable with the optional <A HREF = "#start_6">-h command-line
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switch</A> for "help", which will list the styles and commands
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known to your executable.
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</P>
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<P>The difference between a <I>standard</I> package versus a <I>user</I> package is
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as follows:
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<P>There are two kinds of packages in LAMMPS, standard and user packages.
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More information about the contents of standard and user packages is
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given in <A HREF = "Section_packages.html">this section</A> of the manual. The
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difference between standard and user packages is as follows:
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</P>
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<P>Standard packages are supported by the LAMMPS developers and are
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written in a syntax and style consistent with the rest of LAMMPS.
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This means we will answer questions about them, debug and fix them if
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necessary, and keep them compatible with future changes to LAMMPS.
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</P>
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<P>User packages don't necessarily meet these requirements. If you have
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problems using a feature provided in a user package, you will likely
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need to contact the contributor directly to get help. Information on
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how to submit additions you make to LAMMPS as a user-contributed
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package is given in <A HREF = "Section_modify.html#package">this section</A> of the
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documentation.
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<P>User packages have been contributed by users, and always begin with
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the user prefix. If they are a single command (single file), they are
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typically in the user-misc package. Otherwise, they are a a set of
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files grouped together which add a specific functionality to the code.
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</P>
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<P>User packages don't necessarily meet the requirements of the standard
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packages. If you have problems using a feature provided in a user
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package, you will likely need to contact the contributor directly to
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get help. Information on how to submit additions you make to LAMMPS
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as a user-contributed package is given in <A HREF = "Section_modify.html#package">this
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section</A> of the documentation.
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</P>
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<HR>
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@ -625,17 +615,18 @@ type "make package" to see all of the package-related make options.
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</P>
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<HR>
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<A NAME = "start_3_3"></A><B><I>Packages that require extra LAMMPS libraries:</I></B>
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<A NAME = "start_3_3"></A><B><I>Packages that require extra libraries:</I></B>
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<P>A few of the standard and user packages require additional auxiliary
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libraries be compiled first. If you get a LAMMPS build error about a
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missing library, this is likely the reason. The source code for these
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libraries is included in the LAMMPS distribution under the "lib"
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directory. Look at the lib/README file for a list of these.
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libraries to be compiled first. If you get a LAMMPS build error about
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a missing library, this is likely the reason. The source code for
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these libraries is included in the LAMMPS distribution under the "lib"
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directory. Look at the lib/README file for a list of these or see
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<A HREF = "Section_packages.html">this section</A> of the doc pages.
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</P>
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<P>Each lib directly has a README file (e.g. lib/reax/README) with
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instructions on how to build that library. Typically this is done by
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typing something like:
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<P>Each lib directory has a README file (e.g. lib/reax/README) with
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instructions on how to build that library. Typically this is done
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in this manner:
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</P>
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<PRE>make -f Makefile.g++
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</PRE>
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|
|
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@ -324,7 +324,7 @@ truncation errors and thus do not always need to be performed in
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double precision. Using the -DFFT_SINGLE setting trades off a little
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accuracy for reduced memory use and parallel communication costs for
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transposing 3d FFT data. Note that single precision FFTs have only
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been tested with the FFTW3, FFTW2, MKL, and KISS FFT packages.
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been tested with the FFTW3, FFTW2, MKL, and KISS FFT options.
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[Step 7]
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@ -499,7 +499,7 @@ This section has the following sub-sections:
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"Package basics"_#start_3_1
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"Including/excluding packages"_#start_3_2
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"Packages that require extra LAMMPS libraries"_#start_3_3
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"Packages that require extra libraries"_#start_3_3
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"Additional Makefile settings for extra libraries"_#start_3_4 :ul
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:line
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@ -512,47 +512,39 @@ files that enable a specific set of features. For example, force
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fields for molecular systems or granular systems are in packages. You
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can see the list of all packages by typing "make package".
|
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|
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The current list of standard packages is as follows:
|
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If you use a command in a LAMMPS input script that is specific to a
|
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particular package, you must have built LAMMPS with that package, else
|
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you will get an error that the style is invalid or the command is
|
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unknown. Every command's doc page specfies if it is part of a
|
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package. You can also type
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|
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asphere : aspherical particles and force fields
|
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class2 : class 2 force fields
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colloid : colloidal particle force fields
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dipole : point dipole particles and force fields
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dsmc : Direct Simulation Monte Carlo (DMSC) pair style
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gpu : GPU-enabled force field styles
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granular : force fields and boundary conditions for granular systems
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kspace : long-range Ewald and particle-mesh (PPPM) solvers
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manybody : metal, 3-body, bond-order potentials
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meam : modified embedded atom method (MEAM) potential
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molecule : force fields for molecular systems
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opt : optimized versions of a few pair potentials
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peri : Peridynamics model and potential
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poems : coupled rigid body motion
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reax : ReaxFF potential
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replica : multi-replica methods
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shock : methods for MD simulations of shock loading
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srd : stochastic rotation dynamics (SRD)
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xtc : dump atom snapshots in XTC format :tb(s=:)
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lmp_machine -h :pre
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There are also several user-contributed packages which may be as
|
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simple as a single additional file (see the src/USER-MISC directory)
|
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or many files grouped together which add a specific functionality to
|
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the code.
|
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to run your executable with the optional "-h command-line
|
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switch"_#start_6 for "help", which will list the styles and commands
|
||||
known to your executable.
|
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|
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The difference between a {standard} package versus a {user} package is
|
||||
as follows:
|
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There are two kinds of packages in LAMMPS, standard and user packages.
|
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More information about the contents of standard and user packages is
|
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given in "this section"_Section_packages.html of the manual. The
|
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difference between standard and user packages is as follows:
|
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|
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Standard packages are supported by the LAMMPS developers and are
|
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written in a syntax and style consistent with the rest of LAMMPS.
|
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This means we will answer questions about them, debug and fix them if
|
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necessary, and keep them compatible with future changes to LAMMPS.
|
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|
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User packages don't necessarily meet these requirements. If you have
|
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problems using a feature provided in a user package, you will likely
|
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need to contact the contributor directly to get help. Information on
|
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how to submit additions you make to LAMMPS as a user-contributed
|
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package is given in "this section"_Section_modify.html#package of the
|
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documentation.
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User packages have been contributed by users, and always begin with
|
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the user prefix. If they are a single command (single file), they are
|
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typically in the user-misc package. Otherwise, they are a a set of
|
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files grouped together which add a specific functionality to the code.
|
||||
|
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User packages don't necessarily meet the requirements of the standard
|
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packages. If you have problems using a feature provided in a user
|
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package, you will likely need to contact the contributor directly to
|
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get help. Information on how to submit additions you make to LAMMPS
|
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as a user-contributed package is given in "this
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section"_Section_modify.html#package of the documentation.
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|
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:line
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|
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@ -618,17 +610,18 @@ type "make package" to see all of the package-related make options.
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:line
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[{Packages that require extra LAMMPS libraries:}] :link(start_3_3)
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[{Packages that require extra libraries:}] :link(start_3_3)
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A few of the standard and user packages require additional auxiliary
|
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libraries be compiled first. If you get a LAMMPS build error about a
|
||||
missing library, this is likely the reason. The source code for these
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libraries is included in the LAMMPS distribution under the "lib"
|
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directory. Look at the lib/README file for a list of these.
|
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libraries to be compiled first. If you get a LAMMPS build error about
|
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a missing library, this is likely the reason. The source code for
|
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these libraries is included in the LAMMPS distribution under the "lib"
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directory. Look at the lib/README file for a list of these or see
|
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"this section"_Section_packages.html of the doc pages.
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|
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Each lib directly has a README file (e.g. lib/reax/README) with
|
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instructions on how to build that library. Typically this is done by
|
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typing something like:
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Each lib directory has a README file (e.g. lib/reax/README) with
|
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instructions on how to build that library. Typically this is done
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in this manner:
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make -f Makefile.g++ :pre
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|
|
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