git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3017 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
sjplimp
@ -332,18 +332,18 @@ run a bit faster.
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</P>
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<P>By default, LAMMPS includes only the "kspace", "manybody", and
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"molecule" packages. As described below, some standard packages
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require LAMMPS be linked to separately built library files, which will
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require editing of your src/MAKE/Makefile.machine.
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require LAMMPS be linked to separately built libraries.
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</P>
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<P>Packages are included or excluded by typing "make yes-name" or "make
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no-name", where "name" is the name of the package. You can also type
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"make yes-standard", "make no-standard", "make yes-user", "make
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no-user", "make yes-all" or "make no-all" to include/exclude various
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sets of packages. These commands work by simply moving files back and
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forth between the main src directory and sub-directories with the
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package name, so that the files are seen or not seen when LAMMPS is
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built. After you have included or excluded a package, you must
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re-build LAMMPS.
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sets of packages. Type "make package" to see the various options.
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</P>
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<P>These make commands work by simply moving files back and forth between
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the main src directory and sub-directories with the package name, so
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that the files are seen or not seen when LAMMPS is built. After you
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have included or excluded a package, you must re-build LAMMPS.
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</P>
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<P>Additional make options exist to help manage LAMMPS files that exist
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in both the src directory and in package sub-directories. You do not
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@ -355,13 +355,13 @@ used after a patch is installed, since patches only update the master
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package version of a file. Typing "make package-overwrite" will
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overwrite files in the package directories with src files. Typing
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"make package-check" will list differences between src and package
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versions of the same files.
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versions of the same files. Again, type "make package" to see the
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various options.
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</P>
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<P>Some packages require that additional libraries first be compiled,
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which LAMMPS will link to when it builds. Currently, these are the
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"meam", "poems", and "reax" packages. You should look at the README
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files in the lib directories (e.g. lib/reax/README) for instructions
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on how to build the libraries themselves.
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<P>A few packages require that additional libraries be compiled first,
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which LAMMPS will link to when it builds. These are stored under
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under the lammps/lib directory of the distribution. Currently, these
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include libraries for the "meam", "poems", and "reax" packages.
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</P>
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<P>The "meam" library in lib/meam computes the modified embedded atom
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method potential, which is a generalization of EAM potentials that can
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@ -373,6 +373,11 @@ appending an underscore character. This is generally the case, but
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on machines that do not conform to this convention, you will need to
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modify either the C++ code or your compiler settings.
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</P>
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<P>The "poems" library in lib/poems computes the constrained rigid-body
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motion of articulated (jointed) multibody systems. POEMS was written
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and is distributed by Prof Kurt Anderson's group at Rensselaer
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Polytechnic Institute (RPI).
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</P>
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<P>The "reax" library in lib/reax computes the Reactive Force Field
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(ReaxFF) potential, developed by Adri van Duin in Bill Goddard's group
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at CalTech. This implementation in LAMMPS uses many of Adri's files
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@ -388,35 +393,37 @@ Different definitions of this macro can be obtained by adding a
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machine-specific macro definition to the CCFLAGS variable in your Makefile
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e.g. -D_IBM. See pair_reax_fortran.h for more info.
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</P>
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<P>The "poems" library in lib/poems computes the constrained rigid-body
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motion of articulated (jointed) multibody systems. POEMS was written
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and is distributed by Prof Kurt Anderson's group at Rensselaer
|
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Polytechnic Institute (RPI).
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</P>
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<P>In all cases, these libraries are built by typing
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<P>You should look at the README files in the lib directories
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(e.g. lib/reax/README) for instructions on how to build each library.
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In each cases, the library is built by typing something like
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</P>
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<PRE>make -f Makefile.foo
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</PRE>
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<P>in the appropriate directory, e.g. in lib/reax.
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</P>
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<P>You should use the Makefile that is a match for your system. If one
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of the provided Makefiles is not appropriate for your system you can
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edit or add one as needed.
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<P>You should use the Makefile that is a match for your system. In the
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case of libraries that consist of Fotran code, this requires your
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system have a Fortran compiler, the settings for which will be in the
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Makefile. If one of the provided Makefiles is not appropriate for
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your system you can edit or add one as needed.
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</P>
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<P>Once the desired library or libraries are built, you can build LAMMPS.
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You will need to create and use a lo-level LAMMPS makefile in src/MAKE
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that links with the specific libraries you want. See a Makefile.foo
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that has the library name in it to see how this is done.
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E.g. Makefile.g++_reax or Makefile.g++_poems_meam. Typically these
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will have additional -I, -L, and -l arguments that enable compiling
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and linking with files from the library.
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From the lammps/src directory type this, for example, to build LAMMPS
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with ReaxFF:
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</P>
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<P>Note that linking a Fortran library (like MEAM or REAX) to a C++ code
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(like LAMMPS) can be tricky. E.g. Fortran routine may not be found
|
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due to non-standard underscore rules. It typically requires
|
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additional C++ or Fortran libraries be included in the link. You may
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need to read documentation for your Fortran and C++ compilers about
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how to do this correctly.
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<PRE>make yes-reax
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make g++
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</PRE>
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<P>Note that building the library (reax in this case) is not sufficient
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to use it from LAMMPS. You must also include the package that
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uses/wraps the library before you build LAMMPS itself.
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</P>
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<P>Also note that to use a package and library that is Fortran based
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(like meam or reax), the lo-level Makefile in lammps/src/MAKE, which
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is Makefile.g++ in this example, must typically have settings for
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LINKFORT and FORTLIB that are specific to the Fortran compiler
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installed on your system. This is so that the C++ compiler can
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perform a cross-language link using the appropriate Fortran libraries.
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</P>
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<HR>
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@ -325,18 +325,18 @@ run a bit faster.
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|
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By default, LAMMPS includes only the "kspace", "manybody", and
|
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"molecule" packages. As described below, some standard packages
|
||||
require LAMMPS be linked to separately built library files, which will
|
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require editing of your src/MAKE/Makefile.machine.
|
||||
require LAMMPS be linked to separately built libraries.
|
||||
|
||||
Packages are included or excluded by typing "make yes-name" or "make
|
||||
no-name", where "name" is the name of the package. You can also type
|
||||
"make yes-standard", "make no-standard", "make yes-user", "make
|
||||
no-user", "make yes-all" or "make no-all" to include/exclude various
|
||||
sets of packages. These commands work by simply moving files back and
|
||||
forth between the main src directory and sub-directories with the
|
||||
package name, so that the files are seen or not seen when LAMMPS is
|
||||
built. After you have included or excluded a package, you must
|
||||
re-build LAMMPS.
|
||||
sets of packages. Type "make package" to see the various options.
|
||||
|
||||
These make commands work by simply moving files back and forth between
|
||||
the main src directory and sub-directories with the package name, so
|
||||
that the files are seen or not seen when LAMMPS is built. After you
|
||||
have included or excluded a package, you must re-build LAMMPS.
|
||||
|
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Additional make options exist to help manage LAMMPS files that exist
|
||||
in both the src directory and in package sub-directories. You do not
|
||||
@ -348,13 +348,13 @@ used after a patch is installed, since patches only update the master
|
||||
package version of a file. Typing "make package-overwrite" will
|
||||
overwrite files in the package directories with src files. Typing
|
||||
"make package-check" will list differences between src and package
|
||||
versions of the same files.
|
||||
versions of the same files. Again, type "make package" to see the
|
||||
various options.
|
||||
|
||||
Some packages require that additional libraries first be compiled,
|
||||
which LAMMPS will link to when it builds. Currently, these are the
|
||||
"meam", "poems", and "reax" packages. You should look at the README
|
||||
files in the lib directories (e.g. lib/reax/README) for instructions
|
||||
on how to build the libraries themselves.
|
||||
A few packages require that additional libraries be compiled first,
|
||||
which LAMMPS will link to when it builds. These are stored under
|
||||
under the lammps/lib directory of the distribution. Currently, these
|
||||
include libraries for the "meam", "poems", and "reax" packages.
|
||||
|
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The "meam" library in lib/meam computes the modified embedded atom
|
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method potential, which is a generalization of EAM potentials that can
|
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@ -366,6 +366,11 @@ appending an underscore character. This is generally the case, but
|
||||
on machines that do not conform to this convention, you will need to
|
||||
modify either the C++ code or your compiler settings.
|
||||
|
||||
The "poems" library in lib/poems computes the constrained rigid-body
|
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motion of articulated (jointed) multibody systems. POEMS was written
|
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and is distributed by Prof Kurt Anderson's group at Rensselaer
|
||||
Polytechnic Institute (RPI).
|
||||
|
||||
The "reax" library in lib/reax computes the Reactive Force Field
|
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(ReaxFF) potential, developed by Adri van Duin in Bill Goddard's group
|
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at CalTech. This implementation in LAMMPS uses many of Adri's files
|
||||
@ -381,35 +386,37 @@ Different definitions of this macro can be obtained by adding a
|
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machine-specific macro definition to the CCFLAGS variable in your Makefile
|
||||
e.g. -D_IBM. See pair_reax_fortran.h for more info.
|
||||
|
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The "poems" library in lib/poems computes the constrained rigid-body
|
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motion of articulated (jointed) multibody systems. POEMS was written
|
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and is distributed by Prof Kurt Anderson's group at Rensselaer
|
||||
Polytechnic Institute (RPI).
|
||||
|
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In all cases, these libraries are built by typing
|
||||
You should look at the README files in the lib directories
|
||||
(e.g. lib/reax/README) for instructions on how to build each library.
|
||||
In each cases, the library is built by typing something like
|
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|
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make -f Makefile.foo :pre
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||||
|
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in the appropriate directory, e.g. in lib/reax.
|
||||
|
||||
You should use the Makefile that is a match for your system. If one
|
||||
of the provided Makefiles is not appropriate for your system you can
|
||||
edit or add one as needed.
|
||||
You should use the Makefile that is a match for your system. In the
|
||||
case of libraries that consist of Fotran code, this requires your
|
||||
system have a Fortran compiler, the settings for which will be in the
|
||||
Makefile. If one of the provided Makefiles is not appropriate for
|
||||
your system you can edit or add one as needed.
|
||||
|
||||
Once the desired library or libraries are built, you can build LAMMPS.
|
||||
You will need to create and use a lo-level LAMMPS makefile in src/MAKE
|
||||
that links with the specific libraries you want. See a Makefile.foo
|
||||
that has the library name in it to see how this is done.
|
||||
E.g. Makefile.g++_reax or Makefile.g++_poems_meam. Typically these
|
||||
will have additional -I, -L, and -l arguments that enable compiling
|
||||
and linking with files from the library.
|
||||
From the lammps/src directory type this, for example, to build LAMMPS
|
||||
with ReaxFF:
|
||||
|
||||
Note that linking a Fortran library (like MEAM or REAX) to a C++ code
|
||||
(like LAMMPS) can be tricky. E.g. Fortran routine may not be found
|
||||
due to non-standard underscore rules. It typically requires
|
||||
additional C++ or Fortran libraries be included in the link. You may
|
||||
need to read documentation for your Fortran and C++ compilers about
|
||||
how to do this correctly.
|
||||
make yes-reax
|
||||
make g++ :pre
|
||||
|
||||
Note that building the library (reax in this case) is not sufficient
|
||||
to use it from LAMMPS. You must also include the package that
|
||||
uses/wraps the library before you build LAMMPS itself.
|
||||
|
||||
Also note that to use a package and library that is Fortran based
|
||||
(like meam or reax), the lo-level Makefile in lammps/src/MAKE, which
|
||||
is Makefile.g++ in this example, must typically have settings for
|
||||
LINKFORT and FORTLIB that are specific to the Fortran compiler
|
||||
installed on your system. This is so that the C++ compiler can
|
||||
perform a cross-language link using the appropriate Fortran libraries.
|
||||
|
||||
:line
|
||||
|
||||
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||||
Reference in New Issue
Block a user