jianmu
/
lammps
forked from lijiext/lammps
1
0
Fork 0
Code Issues Pull Requests Packages Projects Releases Wiki Activity

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2566 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2009-02-10 18:37:23 +00:00
parent fd92de03cd
commit 3fa8755d29
2 changed files with 90 additions and 60 deletions

75
doc/Section_start.html
View File

@ -356,38 +356,53 @@ 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.
</P>
<P>To use the "meam" package you must build LAMMPS with the MEAM library
in lib/meam, which computes the modified embedded atom method
potential, which is a generalization of EAM potentials that can be
used to model a wider variety of materials. This MEAM implementation
was written by Greg Wagner at Sandia. To build LAMMPS with MEAM, you
must use a low-level LAMMPS Makefile that includes the MEAM directory
in its paths. See Makefile.linux_meam as an example. You must also
build MEAM itself as a library before building LAMMPS, so that LAMMPS
can link against it. This requires a F90 compiler. The library is
built by typing "make" from within the meam directory with the
appropriate Makefile, e.g. "make -f Makefile.icc". If one of the
provided Makefiles is not appropriate for your system you can edit or
add one as needed.
<P>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.
</P>
<P>Note that linking a Fortran library to a C++ code can be problematic
(e.g. Fortran routine names can't be found due to non-standard
underscore rules) and typically requires additional C++ or F90
libraries be included in the link. You may need to read documentation
for your compiler about how to do this correctly.
<P>The "meam" library in lib/meam computes the modified embedded atom
method potential, which is a generalization of EAM potentials that can
be used to model a wider variety of materials. This MEAM
implementation was written by Greg Wagner at Sandia. It requires a
F90 compiler to build.
</P>
<P>To use the "poems" package you must build LAMMPS with the POEMS
library in lib/poems, which computes the constrained rigid-body motion
of articulated (jointed) multibody systems. POEMS was written and is
distributed by Prof Kurt Anderson's group at Rensselaer Polytechnic
Institute (RPI). To build LAMMPS with POEMS, you must use a low-level
LAMMPS Makefile that includes the POEMS directory in its paths. See
Makefile.g++_poems as an example. You must also build POEMS itself as
a library before building LAMMPS, so that LAMMPS can link against it.
The POEMS library is built by typing "make" from within the poems
directory with the appropriate Makefile, e.g. "make -f Makefile.g++".
If one of the provided Makefiles is not appropriate for your system
you can edit or add one as needed.
<P>The "reax" library in lib/reax computes the Reactive Force Field
(ReaxFF) potential, developed by Adri van Duin in Bill Goddard's group
at CalTech. This implementation in LAMMPS uses many of Adri's files
and was developed by Aidan Thompson at Sandia and Hansohl Cho at MIT.
It requires a F77 or F90 compiler to build.
</P>
<P>The "poems" library in lib/poems computes the constrained rigid-body
motion of articulated (jointed) multibody systems. POEMS was written
and is distributed by Prof Kurt Anderson's group at Rensselaer
Polytechnic Institute (RPI).
</P>
<P>In all cases, these libraries are built by typing
</P>
<PRE>make -f Makefile.foo
</PRE>
<P>in the appropriate directory, e.g. in lib/reax.
</P>
<P>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.
</P>
<P>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.
</P>
<P>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.
</P>
<HR>

75
doc/Section_start.txt
View File

@ -349,38 +349,53 @@ 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.
To use the "meam" package you must build LAMMPS with the MEAM library
in lib/meam, which computes the modified embedded atom method
potential, which is a generalization of EAM potentials that can be
used to model a wider variety of materials. This MEAM implementation
was written by Greg Wagner at Sandia. To build LAMMPS with MEAM, you
must use a low-level LAMMPS Makefile that includes the MEAM directory
in its paths. See Makefile.linux_meam as an example. You must also
build MEAM itself as a library before building LAMMPS, so that LAMMPS
can link against it. This requires a F90 compiler. The library is
built by typing "make" from within the meam directory with the
appropriate Makefile, e.g. "make -f Makefile.icc". If one of the
provided Makefiles is not appropriate for your system you can edit or
add one as needed.
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.
Note that linking a Fortran library to a C++ code can be problematic
(e.g. Fortran routine names can't be found due to non-standard
underscore rules) and typically requires additional C++ or F90
libraries be included in the link. You may need to read documentation
for your compiler about how to do this correctly.
The "meam" library in lib/meam computes the modified embedded atom
method potential, which is a generalization of EAM potentials that can
be used to model a wider variety of materials. This MEAM
implementation was written by Greg Wagner at Sandia. It requires a
F90 compiler to build.
To use the "poems" package you must build LAMMPS with the POEMS
library in lib/poems, which computes the constrained rigid-body motion
of articulated (jointed) multibody systems. POEMS was written and is
distributed by Prof Kurt Anderson's group at Rensselaer Polytechnic
Institute (RPI). To build LAMMPS with POEMS, you must use a low-level
LAMMPS Makefile that includes the POEMS directory in its paths. See
Makefile.g++_poems as an example. You must also build POEMS itself as
a library before building LAMMPS, so that LAMMPS can link against it.
The POEMS library is built by typing "make" from within the poems
directory with the appropriate Makefile, e.g. "make -f Makefile.g++".
If one of the provided Makefiles is not appropriate for your system
you can edit or add one as needed.
The "reax" library in lib/reax computes the Reactive Force Field
(ReaxFF) potential, developed by Adri van Duin in Bill Goddard's group
at CalTech. This implementation in LAMMPS uses many of Adri's files
and was developed by Aidan Thompson at Sandia and Hansohl Cho at MIT.
It requires a F77 or F90 compiler to build.
The "poems" library in lib/poems computes the constrained rigid-body
motion of articulated (jointed) multibody systems. POEMS was written
and is distributed by Prof Kurt Anderson's group at Rensselaer
Polytechnic Institute (RPI).
In all cases, these libraries are built by typing
make -f Makefile.foo :pre
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.
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.
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.
:line