Merge branch 'master' into lammps-icms

Resolved Conflicts:
	python/lammps.py
	src/MAKE/Makefile.mingw
	src/MAKE/Makefile.openmpi
	src/MAKE/Makefile.serial
	src/MAKE/Makefile.serial_debug
	src/USER-CUDA/verlet_cuda.cpp

doc/Section_howto.html

@@ -659,8 +659,8 @@ invoked with minimal overhead (no setup or clean-up) if you wish to do
 multiple short runs, driven by another program.
 </P>
 <P>Examples of driver codes that call LAMMPS as a library are included in
-the "couple" directory of the LAMMPS distribution; see couple/README
+the examples/COUPLE directory of the LAMMPS distribution; see
-for more details:
+examples/COUPLE/README for more details:
 </P>
 <UL><LI>simple: simple driver programs in C++ and C which invoke LAMMPS as a
 library 
@@ -1820,11 +1820,12 @@ details.
 <P>The key idea of the library interface is that you can write any
 functions you wish to define how your code talks to LAMMPS and add
 them to src/library.cpp and src/library.h, as well as to the <A HREF = "Section_python.html">Python
-interface</A>.  The routines you add can access
+interface</A>.  The routines you add can access or
-or change any LAMMPS data you wish.  The couple and python directories
+change any LAMMPS data you wish.  The examples/COUPLE and python
-have example C++ and C and Python codes which show how a driver code
+directories have example C++ and C and Python codes which show how a
-can link to LAMMPS as a library, run LAMMPS on a subset of processors,
+driver code can link to LAMMPS as a library, run LAMMPS on a subset of
-grab data from LAMMPS, change it, and put it back into LAMMPS.
+processors, grab data from LAMMPS, change it, and put it back into
+LAMMPS.
 </P>
 <HR>
 

doc/Section_howto.txt

@@ -654,8 +654,8 @@ invoked with minimal overhead (no setup or clean-up) if you wish to do
 multiple short runs, driven by another program.
 
 Examples of driver codes that call LAMMPS as a library are included in
-the "couple" directory of the LAMMPS distribution; see couple/README
+the examples/COUPLE directory of the LAMMPS distribution; see
-for more details:
+examples/COUPLE/README for more details:
 
 simple: simple driver programs in C++ and C which invoke LAMMPS as a
 library :ulb,l
@@ -1807,11 +1807,12 @@ details.
 The key idea of the library interface is that you can write any
 functions you wish to define how your code talks to LAMMPS and add
 them to src/library.cpp and src/library.h, as well as to the "Python
-interface"_Section_python.html.  The routines you add can access
+interface"_Section_python.html.  The routines you add can access or
-or change any LAMMPS data you wish.  The couple and python directories
+change any LAMMPS data you wish.  The examples/COUPLE and python
-have example C++ and C and Python codes which show how a driver code
+directories have example C++ and C and Python codes which show how a
-can link to LAMMPS as a library, run LAMMPS on a subset of processors,
+driver code can link to LAMMPS as a library, run LAMMPS on a subset of
-grab data from LAMMPS, change it, and put it back into LAMMPS.
+processors, grab data from LAMMPS, change it, and put it back into
+LAMMPS.
 
 :line
 

doc/Section_python.html

@@ -14,175 +14,153 @@
 <P>This section describes how to build and use LAMMPS via a Python
 interface.
 </P>
-<UL><LI>11.1 <A HREF = "#py_1">Extending Python with a serial version of LAMMPS</A>
+<UL><LI>11.1 <A HREF = "#py_1">Setting necessary environment variables</A>
-<LI>11.2 <A HREF = "#py_2">Creating a shared MPI library</A>
+<LI>11.2 <A HREF = "#py_2">Building LAMMPS as a shared library</A>
-<LI>11.3 <A HREF = "#py_3">Extending Python with a parallel version of LAMMPS</A>
+<LI>11.3 <A HREF = "#py_3">Extending Python with MPI to run in parallel</A>
-<LI>11.4 <A HREF = "#py_4">Extending Python with MPI</A>
+<LI>11.4 <A HREF = "#py_4">Testing the Python-LAMMPS interface</A>
-<LI>11.5 <A HREF = "#py_5">Testing the Python-LAMMPS interface</A>
+<LI>11.5 <A HREF = "#py_5">Using LAMMPS from Python</A>
-<LI>11.6 <A HREF = "#py_6">Using LAMMPS from Python</A>
+<LI>11.6 <A HREF = "#py_6">Example Python scripts that use LAMMPS</A> 
-<LI>11.7 <A HREF = "#py_7">Example Python scripts that use LAMMPS</A> 
 </UL>
-<P>The LAMMPS distribution includes some Python code in its python
+<P>The LAMMPS distribution includes the file python/lammps.py which wraps
-directory which wraps the library interface to LAMMPS.  This makes it
+the library interface to LAMMPS.  This file makes it is possible to
-is possible to run LAMMPS, invoke LAMMPS commands or give it an input
+run LAMMPS, invoke LAMMPS commands or give it an input script, extract
-script, extract LAMMPS results, an modify internal LAMMPS variables,
+LAMMPS results, an modify internal LAMMPS variables, either from a
-either from a Python script or interactively from a Python prompt.
+Python script or interactively from a Python prompt.  You can do the
+former in serial or parallel.  Running Python interactively in
+parallel does not generally work, unless you have a package installed
+that extends your Python to enable multiple instances of Python to
+read what you type.
 </P>
 <P><A HREF = "http://www.python.org">Python</A> is a powerful scripting and programming
 language which can be used to wrap software like LAMMPS and other
 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">Section
 section</A> of the manual and the couple
 directory of the distribution for more ideas about coupling LAMMPS to
 other codes.  See <A HREF = "Section_start.html#start_5">Section_start 4</A> about
-how 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">Section_howto
-section</A> for a description of the library
+19</A> for a description of the library
 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
 is exposed to Python.  It is designed to be easy to add functions to.
-This has the effect of extending the Python inteface as well.  See
+This can easily extend the Python inteface as well.  See details
-details below.
+below.
 </P>
-<P>By using the Python interface LAMMPS can also be coupled with a GUI or
+<P>By using the Python interface, LAMMPS can also be coupled with a GUI
-visualization tools that display graphs or animations in real time as
+or other visualization tools that display graphs or animations in real
-LAMMPS runs.  Examples of such scripts are inlcluded in the python
+time as LAMMPS runs.  Examples of such scripts are inlcluded in the
-directory.
+python directory.
 </P>
-<P>Two advantages of using Python are how concise the language is and
+<P>Two advantages of using Python are how concise the language is, and
 that it can be run interactively, enabling rapid development and
 debugging of programs.  If you use it to mostly invoke costly
 operations within LAMMPS, such as running a simulation for a
 reasonable number of timesteps, then the overhead cost of invoking
 LAMMPS thru Python will be negligible.
 </P>
-<P>Before using LAMMPS from a Python script, the Python on your machine
+<P>Before using LAMMPS from a Python script, you have to do two things.
-must be "extended" to include an interface to the LAMMPS library.  If
+You need to set two environment variables.  And you need to build
-your Python script will invoke MPI operations, you will also need to
+LAMMPS as a dynamic shared library, so it can be loaded by Python.
-extend your Python with an interface to MPI itself.
+Both these steps are discussed below.  If you wish to run LAMMPS in
+parallel from Python, you also need to extend your Python with MPI.
+This is also discussed below.
 </P>
-<P>Thus you should first decide how you intend to use LAMMPS from Python.
+<P>The Python wrapper for LAMMPS uses the amazing and magical (to me)
-There are 3 options:
+"ctypes" package in Python, which auto-generates the interface code
-</P>
+needed between Python and a set of C interface routines for a library.
-<P>(1) Use LAMMPS on a single processor running Python.
+Ctypes is part of standard Python for versions 2.5 and later.  You can
-</P>
+check which version of Python you have installed, by simply typing
-<P>(2) Use LAMMPS in parallel, where each processor runs Python, but your
+"python" at a shell prompt.
-Python program does not use MPI.
-</P>
-<P>(3) Use LAMMPS in parallel, where each processor runs Python, and your
-Python script also makes MPI calls through a Python/MPI interface.
-</P>
-<P>Note that for (2) and (3) you will not be able to use Python
-interactively by typing commands and getting a response.  This is
-because you will have multiple instances of Python running (e.g. on a
-parallel machine) and they cannot all read what you type.
-</P>
-<P>Working in mode (1) does not require your machine to have MPI
-installed.  You should extend your Python with a serial version of
-LAMMPS and the dummy MPI library provided with LAMMPS.  See
-instructions below on how to do this.
-</P>
-<P>Working in mode (2) requires your machine to have an MPI library
-installed, but your Python does not need to be extended with MPI
-itself.  The MPI library must be a shared library (e.g. a *.so file on
-Linux) which is not typically created when MPI is built/installed.
-See instruction below on how to do this.  You should extend your
-Python with the a parallel versionn of LAMMPS which will use the
-shared MPI system library.  See instructions below on how to do this.
-</P>
-<P>Working in mode (3) requires your machine to have MPI installed (as a
-shared library as in (2)).  You must also extend your Python with a
-parallel version of LAMMPS (same as in (2)) and with MPI itself, via
-one of several available Python/MPI packages.  See instructions below
-on how to do the latter task.
-</P>
-<P>Several of the following sub-sections cover the rest of the Python
-setup discussion.  The next to last sub-section describes the Python
-syntax used to invoke LAMMPS.  The last sub-section describes example
-Python scripts included in the python directory.
-</P>
-<P>Before proceeding, there are 2 items to note.
-</P>
-<P>(1) The provided Python wrapper for LAMMPS uses the amazing and
-magical (to me) "ctypes" package in Python, which auto-generates the
-interface code needed between Python and a set of C interface routines
-for a library.  Ctypes is part of standard Python for versions 2.5 and
-later.  You can check which version of Python you have installed, by
-simply typing "python" at a shell prompt.
-</P>
-<P>(2) Any library wrapped by Python, including LAMMPS, must be built as
-a shared library (e.g. a *.so file on Linux and not a *.a file).  The
-python/setup_serial.py and setup.py scripts do this build for LAMMPS
-itself (described below).  But if you have LAMMPS configured to use
-additional packages that have their own libraries, then those
-libraries must also be shared libraries.  E.g. MPI, FFTW, or any of
-the libraries in lammps/lib.  When you build LAMMPS as a stand-alone
-code, you are not building shared versions of these libraries.
-</P>
-<P>The discussion below describes how to create a shared MPI library.  I
-suggest you start by configuing LAMMPS without packages installed that
-require any libraries besides MPI.  See <A HREF = "Section_start.html#start_3">this
-section</A> of the manual for a discussion of
-LAMMPS packages.  E.g. do not use the KSPACE, GPU, MEAM, POEMS, or
-REAX packages.
-</P>
-<P>If you are successfully follow the steps belwo to build the Python
-wrappers and use this version of LAMMPS through Python, you can then
-take the next step of adding LAMMPS packages that use additional
-libraries.  This will require you to build a shared library for that
-package's library, similar to what is described below for MPI.  It
-will also require you to edit the python/setup_serial.py or setup.py
-scripts to enable Python to access those libraries when it builds the
-LAMMPS wrapper.
 </P>
 <HR>
 
 <HR>
 
-<A NAME = "py_1"></A><H4>11.1 Extending Python with a serial version of LAMMPS 
+<A NAME = "py_1"></A><H4>11.1 Setting necessary environment variables 
 </H4>
-<P>From the python directory in the LAMMPS distribution, type
+<P>For Python to use the LAMMPS interface, it needs to find two files.
+The paths to these files need to be added to two environment variables
+that Python checks.
 </P>
-<PRE>python setup_serial.py build 
+<P>The first is the environment variable PYTHONPATH.  It needs
+to include the directory where the python/lammps.py file is.
+</P>
+<P>For the csh or tcsh shells, you could add something like this to your
+~/.cshrc file:
+</P>
+<PRE>setenv PYTHONPATH $<I>PYTHONPATH</I>:/home/sjplimp/lammps/python 
 </PRE>
-<P>and then one of these commands:
+<P>The second is the environment variable LD_LIBRARY_PATH, which is used
+by the operating system to find dynamic shared libraries when it loads
+them.  It needs to include the directory where the shared LAMMPS
+library will be.  Normally this is the LAMMPS src dir, as explained in
+the following section.
 </P>
-<PRE>sudo python setup_serial.py install
+<P>For the csh or tcsh shells, you could add something like this to your
-python setup_serial.py install --home=~/foo 
+~/.cshrc file:
+</P>
+<PRE>setenv LD_LIBRARY_PATH $<I>LD_LIBRARY_PATH</I>:/home/sjplimp/lammps/src 
 </PRE>
-<P>The "build" command should compile all the needed LAMMPS files,
+<P>As discussed below, if your LAMMPS build includes auxiliary libraries,
-including its dummy MPI library.  The first "install" command will put
+they must also be available as shared libraries for Python to
-the needed files in your Python's site-packages sub-directory, so that
+successfully load LAMMPS.  If they are not in default places where the
-Python can load them.  For example, if you installed Python yourself
+operating system can find them, then you also have to add their paths
-on a Linux machine, it would typically be somewhere like
+to the LD_LIBRARY_PATH environment variable.
-/usr/local/lib/python2.5/site-packages.  Installing Python packages
-this way often requires you to be able to write to the Python
-directories, which may require root priveleges, hence the "sudo"
-prefix.  If this is not the case, you can drop the "sudo".  If you use
-the "sudo" prefix and you have installed Python yourself, you should
-make sure that root uses the same Python as the one you did the
-"install" in.  E.g. these 2 commands may do the install in different
-Python versions:
 </P>
-<PRE>python setup_serial.py install --home=~/foo
+<P>For example, if you are using the dummy MPI library provided in
-python /usr/local/bin/python/setup_serial.py install --home=~/foo 
+src/STUBS, you need to add something like this to your ~/.cshrc file:
+</P>
+<PRE>setenv LD_LIBRARY_PATH $<I>LD_LIBRARY_PATH</I>:/home/sjplimp/lammps/src/STUBS 
 </PRE>
-<P>Alternatively, you can install the LAMMPS files (or any other Python
+<P>If you are using the LAMMPS USER-ATC package, you need to add
-packages) in your own user space.  The second "install" command does
+something like this to your ~/.cshrc file:
-this, where you should replace "foo" with your directory of choice.
-</P>
-<P>If these commands are successful, a <I>lammps.py</I> and
-<I>_lammps_serial.so</I> file will be put in the appropriate directory.
 </P>
+<PRE>setenv LD_LIBRARY_PATH $<I>LD_LIBRARY_PATH</I>:/home/sjplimp/lammps/lib/atc 
+</PRE>
 <HR>
 
-<A NAME = "py_2"></A><H4>11.2 Creating a shared MPI library 
+<A NAME = "py_2"></A><H4>11.2 Building LAMMPS as a shared library 
 </H4>
-<P>A shared library is one that is dynamically loadable, which is what
+<P>Instructions on how to build LAMMPS as a shared library are given in
-Python requires.  On Linux this is a library file that ends in ".so",
+<A HREF = "Section_start.html#start_5">Section_start 5</A>.  A shared library is one
-not ".a".  Such a shared library is normally not built if you
+that is dynamically loadable, which is what Python requires.  On Linux
-installed MPI yourself, but it is easy to do.  Here is how to do it
+this is a library file that ends in ".so", not ".a".
-for <A HREF = "http://www-unix.mcs.anl.gov/mpi">MPICH</A>, a popular open-source version of MPI, distributed
+</P>
-by Argonne National Labs.  From within the mpich directory, type
+<P>>From the src directory, type
+</P>
+<P>make makeshlib
+make -f Makefile.shlib foo
+</P>
+<P>where foo is the machine target name, such as linux or g++ or serial.
+This should create the file liblmp_foo.so in the src directory, as
+well as a soft link liblmp.so which is what the Python wrapper will
+load by default.  If you are building multiple machine versions of the
+shared library, the soft link is always set to the most recently built
+version.
+</P>
+<P>Note that as discussed in below, a LAMMPS build may depend on several
+auxiliary libraries, which are specified in your low-level
+src/Makefile.foo file.  For example, an MPI library, the FFTW library,
+a JPEG library, etc.  Depending on what LAMMPS packages you have
+installed, the build may also require additional libraries from the
+lib directories, such as lib/atc/libatc.so or lib/reax/libreax.so.
+</P>
+<P>You must insure that each of these libraries exist in shared library
+form (*.so file for Linux systems), or either the LAMMPS shared
+library build or the Python load of the library will fail.  For the
+load to be successful all the shared libraries must also be in
+directories that the operating system checks.  See the discussion in
+the preceding section about the LD_LIBRARY_PATH environment variable
+for how to insure this.
+</P>
+<P>Note that some system libraries, such as MPI, if you installed it
+yourself, may not be built by default as shared libraries.  The build
+instructions for the library should tell you how to do this.
+</P>
+<P>For example, here is how to build and install the <A HREF = "http://www-unix.mcs.anl.gov/mpi">MPICH
+library</A>, a popular open-source version of MPI, distributed by
+Argonne National Labs, as a shared library in the default
+/usr/local/lib location:
 </P>
 
 
@@ -190,62 +168,26 @@ by Argonne National Labs.  From within the mpich directory, type
 make
 make install 
 </PRE>
-<P>You may need to use "sudo make install" in place of the last line.
+<P>You may need to use "sudo make install" in place of the last line if
-The end result should be the file libmpich.so in /usr/local/lib.
+you do not have write priveleges for /usr/local/lib.  The end result
+should be the file /usr/local/lib/libmpich.so.
 </P>
-<P>IMPORTANT NOTE: If the file libmpich.a already exists in your
+<P>Note that not all of the auxiliary libraries provided with LAMMPS have
-installation directory (e.g. /usr/local/lib), you will now have both a
+shared-library Makefiles in their lib directories.  Typically this
-static and shared MPI library.  This will be fine for running LAMMPS
+simply requires a Makefile.foo that adds a -fPIC switch when files are
-from Python since it only uses the shared library.  But if you now try
+compiled and a "-fPIC -shared" switches when the library is linked
-to build LAMMPS by itself as a stand-alone program (cd lammps/src;
+with a C++ (or Fortran) compiler, as well as an output target that
-make foo) or build other codes that expect to link against libmpich.a,
+ends in ".so", like libatc.o.  As we or others create and contribute
-then those builds may fail if the linker uses libmpich.so instead.  If
+these Makefiles, we will add them to the LAMMPS distribution.
-this happens, it means you will need to remove the file
-/usr/local/lib/libmich.so before building LAMMPS again as a
-stand-alone code.
 </P>
 <HR>
 
-<A NAME = "py_3"></A><H4>11.3 Extending Python with a parallel version of LAMMPS 
+<A NAME = "py_3"></A><H4>11.3 Extending Python with MPI to run in parallel 
 </H4>
-<P>From the python directory, type
+<P>If you wish to run LAMMPS in parallel from Python, you need to extend
+your Python with an interface to MPI.  This also allows you to
+make MPI calls directly from Python in your script, if you desire.
 </P>
-<PRE>python setup.py build 
-</PRE>
-<P>and then one of these commands:
-</P>
-<PRE>sudo python setup.py install
-python setup.py install --home=~/foo 
-</PRE>
-<P>The "build" command should compile all the needed LAMMPS C++ files,
-which will require MPI to be installed on your system.  This means it
-must find both the header file mpi.h and a shared library file,
-e.g. libmpich.so if the MPICH version of MPI is installed.  See the
-preceding section for how to create a shared library version of MPI if
-it does not exist.  You may need to adjust the "include_dirs" and
-"library_dirs" and "libraries" fields in python/setup.py to
-insure the Python build finds all the files it needs.
-</P>
-<P>The first "install" command will put the needed files in your Python's
-site-packages sub-directory, so that Python can load them.  For
-example, if you installed Python yourself on a Linux machine, it would
-typically be somewhere like /usr/local/lib/python2.5/site-packages.
-Installing Python packages this way often requires you to be able to
-write to the Python directories, which may require root priveleges,
-hence the "sudo" prefix.  If this is not the case, you can drop the
-"sudo".
-</P>
-<P>Alternatively, you can install the LAMMPS files (or any other Python
-packages) in your own user space.  The second "install" command does
-this, where you should replace "foo" with your directory of choice.
-</P>
-<P>If these commands are successful, a <I>lammps.py</I> and <I>_lammps.so</I> file
-will be put in the appropriate directory.
-</P>
-<HR>
-
-<A NAME = "py_4"></A><H4>11.4 Extending Python with MPI 
-</H4>
 <P>There are several Python packages available that purport to wrap MPI
 as a library and allow MPI functions to be called from Python.
 </P>
@@ -260,26 +202,26 @@ as a library and allow MPI functions to be called from Python.
 <P>All of these except pyMPI work by wrapping the MPI library (which must
 be available on your system as a shared library, as discussed above),
 and exposing (some portion of) its interface to your Python script.
-This means they cannot be used interactively in parallel, since they
+This means Python cannot be used interactively in parallel, since they
 do not address the issue of interactive input to multiple instances of
 Python running on different processors.  The one exception is pyMPI,
 which alters the Python interpreter to address this issue, and (I
-believe) creates a new alternate executable (in place of python
+believe) creates a new alternate executable (in place of "python"
 itself) as a result.
 </P>
 <P>In principle any of these Python/MPI packages should work to invoke
-both calls to LAMMPS and MPI itself from a Python script running in
+LAMMPS in parallel and MPI calls themselves from a Python script which
-parallel.  However, when I downloaded and looked at a few of them,
+is itself running in parallel.  However, when I downloaded and looked
-their docuemtation was incomplete and I had trouble with their
+at a few of them, their documentation was incomplete and I had trouble
-installation.  It's not clear if some of the packages are still being
+with their installation.  It's not clear if some of the packages are
-actively developed and supported.
+still being actively developed and supported.
 </P>
 <P>The one I recommend, since I have successfully used it with LAMMPS, is
 Pypar.  Pypar requires the ubiquitous <A HREF = "http://numpy.scipy.org">Numpy
 package</A> be installed in your Python.  After
 launching python, type
 </P>
-<PRE>>>> import numpy 
+<PRE>import numpy 
 </PRE>
 <P>to see if it is installed.  If not, here is how to install it (version
 1.3.0b1 as of April 2009).  Unpack the numpy tarball and from its
@@ -303,106 +245,124 @@ your Python distribution's site-packages directory.
 <P>If you have successully installed Pypar, you should be able to run
 python serially and type
 </P>
-<PRE>>>> import pypar 
+<PRE>import pypar 
 </PRE>
 <P>without error.  You should also be able to run python in parallel
 on a simple test script
 </P>
-<PRE>% mpirun -np 4 python test.script 
+<PRE>% mpirun -np 4 python test.py 
 </PRE>
-<P>where test.script contains the lines
+<P>where test.py contains the lines
 </P>
 <PRE>import pypar
 print "Proc %d out of %d procs" % (pypar.rank(),pypar.size()) 
 </PRE>
-<P>and see one line of output for each processor you ran on.
+<P>and see one line of output for each processor you run on.
 </P>
 <HR>
 
-<A NAME = "py_5"></A><H4>11.5 Testing the Python-LAMMPS interface 
+<A NAME = "py_4"></A><H4>11.4 Testing the Python-LAMMPS interface 
 </H4>
-<P>Before using LAMMPS in a Python program, one more step is needed.  The
+<P>To test if LAMMPS is callable from Python, launch Python interactively
-interface to LAMMPS is via the Python ctypes package, which loads the
+and type:
-shared LAMMPS library via a CDLL() call, which in turn is a wrapper on
-the C-library dlopen().  This command is different than a normal
-Python "import" and needs to be able to find the LAMMPS shared
-library, which is either in the Python site-packages directory or in a
-local directory you specified in the "python setup.py install"
-command, as described above.
-</P>
-<P>The simplest way to do this is add a line like this to your
-.cshrc or other shell start-up file.
-</P>
-<PRE>setenv LD_LIBRARY_PATH
-${LD_LIBRARY_PATH}:/usr/local/lib/python2.5/site-packages 
-</PRE>
-<P>and then execute the shell file to insure the path has been updated.
-This will extend the path that dlopen() uses to look for shared
-libraries.
-</P>
-<P>To test if the serial LAMMPS library has been successfully installed
-(mode 1 above), launch Python and type
 </P>
 <PRE>>>> from lammps import lammps
 >>> lmp = lammps() 
 </PRE>
-<P>If you get no errors, you're ready to use serial LAMMPS from Python.
+<P>If you get no errors, you're ready to use LAMMPS from Python.
+If the load fails, the most common error to see is
 </P>
-<P>If you built LAMMPS for parallel use (mode 2 or 3 above), launch
+<P>"CDLL: asdfasdfasdf"
-Python in parallel:
 </P>
-<PRE>% mpirun -np 4 python test.script 
+<P>which means Python was unable to load the LAMMPS shared library.  This
+can occur if it can't find the LAMMMPS library; see the environment
+variable discussion <A HREF = "#python_1">above</A>.  Or if it can't find one of the
+auxiliary libraries that was specified in the LAMMPS build, in a
+shared dynamic library format.  This includes all libraries needed by
+main LAMMPS (e.g. MPI or FFTW or JPEG), system libraries needed by
+main LAMMPS (e.g. extra libs needed by MPI), or packages you have
+installed that require libraries provided with LAMMPS (e.g. the
+USER-ATC package require lib/atc/libatc.so) or system libraries
+(e.g. BLAS or Fortran-to-C libraries) listed in the
+lib/package/Makefile.lammps file.  Again, all of these must be
+available as shared libraries, or the Python load will fail.
+</P>
+<P>Python (actually the operating system) isn't verbose about telling you
+why the load failed, so go through the steps above and in
+<A HREF = "Section_start.html#start_5">Section_start 5</A> carefully.
+</P>
+<H5><B>Test LAMMPS and Python in serial:</B> 
+</H5>
+<P>To run a LAMMPS test in serial, type these lines into Python
+interactively from the bench directory:
+</P>
+<PRE>>>> from lammps import lammps
+>>> lmp = lammps()
+>>> lmp.file("in.lj") 
 </PRE>
-<P>where test.script contains the lines
+<P>Or put the same lines in the file test.py and run it as
+</P>
+<PRE>% python test.py 
+</PRE>
+<P>Either way, you should see the results of running the in.lj benchmark
+on a single processor appear on the screen, the same as if you had
+typed something like:
+</P>
+<PRE>lmp_g++ < in.lj 
+</PRE>
+<H5><B>Test LAMMPS and Python in parallel:</B> 
+</H5>
+<P>To run LAMMPS in parallel, assuming you have installed the
+<A HREF = "http://datamining.anu.edu.au/~ole/pypar">Pypar</A> package as discussed
+above, create a test.py file containing these lines:
 </P>
 <PRE>import pypar
 from lammps import lammps
 lmp = lammps()
-print "Proc %d out of %d procs has" % (pypar.rank(),pypar.size()), lmp
+lmp.file("in.lj")
+print "Proc %d out of %d procs has" % (pypar.rank(),pypar.size()),lmp
 pypar.finalize() 
 </PRE>
-<P>Again, if you get no errors, you're good to go.
+<P>You can then run it in parallel as:
 </P>
-<P>Note that if you left out the "import pypar" line from this script,
+<PRE>% mpirun -np 4 python test.py 
-you would instantiate and run LAMMPS independently on each of the P
-processors specified in the mpirun command.  You can test if Pypar is
-enabling true parallel Python and LAMMPS by adding a line to the above
-sequence of commands like lmp.file("in.lj") to run an input script and
-see if the LAMMPS run says it ran on P processors or if you get output
-from P duplicated 1-processor runs written to the screen.  In the
-latter case, Pypar is not working correctly.
-</P>
-<P>Note that this line:
-</P>
-<PRE>from lammps import lammps 
 </PRE>
-<P>will import either the serial or parallel version of the LAMMPS
+<P>and you should see the same output as if you had typed
-library, as wrapped by lammps.py.  But if you installed both via
-setup_serial.py and setup.py, it will always import the parallel
-version, since it attempts that first.
 </P>
-<P>Note that if your Python script imports the Pypar package (as above),
+<PRE>% mpirun -np 4 lmp_g++ < in.lj 
-so that it can use MPI calls directly, then Pypar initializes MPI for
+</PRE>
-you.  Thus the last line of your Python script should be
+<P>Note that if you leave out the 3 lines from test.py that specify Pypar
-pypar.finalize(), to insure MPI is shut down correctly.
+commands you will instantiate and run LAMMPS independently on each of
+the P processors specified in the mpirun command.  In this case you
+should get 4 sets of output, each showing that a run was made on a
+single processor, instead of one set of output showing that it ran on
+4 processors.  If the 1-processor outputs occur, it means that Pypar
+is not working correctly.
 </P>
-<P>Also note that a Python script can be invoked in one of several ways:
+<P>Also note that once you import the PyPar module, Pypar initializes MPI
+for you, and you can use MPI calls directly in your Python script, as
+described in the Pypar documentation.  The last line of your Python
+script should be pypar.finalize(), to insure MPI is shut down
+correctly.
 </P>
-<P>% python foo.script
+<P>Note that any Python script (not just for LAMMPS) can be invoked in
+one of several ways:
+</P>
+<PRE>% python foo.script
 % python -i foo.script
-% foo.script
+% foo.script 
-</P>
+</PRE>
 <P>The last command requires that the first line of the script be
 something like this:
 </P>
-<P>#!/usr/local/bin/python 
+<PRE>#!/usr/local/bin/python 
-#!/usr/local/bin/python -i
+#!/usr/local/bin/python -i 
-</P>
+</PRE>
 <P>where the path points to where you have Python installed, and that you
 have made the script file executable:
 </P>
-<P>% chmod +x foo.script
+<PRE>% chmod +x foo.script 
-</P>
+</PRE>
 <P>Without the "-i" flag, Python will exit when the script finishes.
 With the "-i" flag, you will be left in the Python interpreter when
 the script finishes, so you can type subsequent commands.  As
@@ -413,14 +373,15 @@ Python on a single processor, not in parallel.
 
 <HR>
 
-<A NAME = "py_6"></A><H4>11.6 Using LAMMPS from Python 
+<A NAME = "py_5"></A><H4>11.5 Using LAMMPS from Python 
 </H4>
 <P>The Python interface to LAMMPS consists of a Python "lammps" module,
 the source code for which is in python/lammps.py, which creates a
 "lammps" object, with a set of methods that can be invoked on that
 object.  The sample Python code below assumes you have first imported
-the "lammps" module in your Python script and its settings as
+the "lammps" module in your Python script.  You can also include its
-follows:
+settings as follows, which are useful in test return values from some
+of the methods described below:
 </P>
 <PRE>from lammps import lammps 
 from lammps import LMPINT as INT
@@ -434,8 +395,10 @@ at the file src/library.cpp you will see that they correspond
 one-to-one with calls you can make to the LAMMPS library from a C++ or
 C or Fortran program.
 </P>
-<PRE>lmp = lammps()           # create a LAMMPS object
+<PRE>lmp = lammps()           # create a LAMMPS object using the default liblmp.so library
-lmp = lammps(list)       # ditto, with command-line args, list = ["-echo","screen"] 
+lmp = lammps("g++")      # create a LAMMPS object using the liblmp_g++.so library
+lmp = lammps("",list)    # ditto, with command-line args, list = ["-echo","screen"]
+lmp = lammps("g++",list) 
 </PRE>
 <PRE>lmp.close()              # destroy a LAMMPS object 
 </PRE>
@@ -443,16 +406,16 @@ lmp = lammps(list)       # ditto, with command-line args, list = ["-echo","scree
 lmp.command(cmd)         # invoke a single LAMMPS command, cmd = "run 100" 
 </PRE>
 <PRE>xlo = lmp.extract_global(name,type)  # extract a global quantity
-                                     # name = "boxxlo", "nlocal", etc
+                                    # name = "boxxlo", "nlocal", etc
 				     # type = INT or DOUBLE 
 </PRE>
 <PRE>coords = lmp.extract_atom(name,type)      # extract a per-atom quantity
-                                          # name = "x", "type", etc
+                                         # name = "x", "type", etc
 				          # type = IPTR or DPTR or DPTRPTR 
 </PRE>
 <PRE>eng = lmp.extract_compute(id,style,type)  # extract value(s) from a compute
 v3 = lmp.extract_fix(id,style,type,i,j)   # extract value(s) from a fix
-                                          # id = ID of compute or fix
+                                         # id = ID of compute or fix
 					  # style = 0 = global data
 					  #	    1 = per-atom data
 					  #         2 = local data
@@ -473,12 +436,23 @@ lmp.put_coords(x)                         # set all atom coords via x
 </PRE>
 <HR>
 
-<P>The creation of a LAMMPS object does not take an MPI communicator as
+<P>IMPORTANT NOTE: Currently, the creation of a LAMMPS object does not
-an argument.  There should be a way to do this, so that the LAMMPS
+take an MPI communicator as an argument.  There should be a way to do
-instance runs on a subset of processors, if desired, but I don't yet
+this, so that the LAMMPS instance runs on a subset of processors if
-know how from Pypar.  So for now, it runs on MPI_COMM_WORLD, which is
+desired, but I don't know how to do it from Pypar.  So for now, it
-all the processors.
+runs on MPI_COMM_WORLD, which is all the processors.  If someone
+figures out how to do this with one or more of the Python wrappers for
+MPI, like Pypar, please let us know and we will amend these doc pages.
 </P>
+<P>Note that you can create multiple LAMMPS objects in your Python
+script, and coordinate and run multiple simulations, e.g.
+</P>
+<PRE>from lammps import lammps
+lmp1 = lammps()
+lmp2 = lammps()
+lmp1.file("in.file1")
+lmp2.file("in.file2") 
+</PRE>
 <P>The file() and command() methods allow an input script or single
 commands to be invoked.
 </P>
@@ -588,15 +562,10 @@ following steps:
 <UL><LI>Add a new interface function to src/library.cpp and
 src/library.h. 
 
-<LI>Verify the new function is syntactically correct by building LAMMPS as
+<LI>Rebuild LAMMPS as a shared library. 
-a library - see <A HREF = "Section_start.html#start_5">Section_start 4</A> of the
-manual. 
 
-<LI>Add a wrapper method in the Python LAMMPS module to python/lammps.py
+<LI>Add a wrapper method to python/lammps.py for this interface
-for this interface function. 
+function. 
-
-<LI>Rebuild the Python wrapper via python/setup_serial.py or
-python/setup.py. 
 
 <LI>You should now be able to invoke the new interface function from a
 Python script.  Isn't ctypes amazing? 
@@ -605,7 +574,7 @@ Python script.  Isn't ctypes amazing?
 
 <HR>
 
-<A NAME = "py_7"></A><H4>11.7 Example Python scripts that use LAMMPS 
+<A NAME = "py_6"></A><H4>11.6 Example Python scripts that use LAMMPS 
 </H4>
 <P>These are the Python scripts included as demos in the python/examples
 directory of the LAMMPS distribution, to illustrate the kinds of

doc/Section_python.txt

@@ -11,174 +11,152 @@
 This section describes how to build and use LAMMPS via a Python
 interface.
 
-11.1 "Extending Python with a serial version of LAMMPS"_#py_1
+11.1 "Setting necessary environment variables"_#py_1
-11.2 "Creating a shared MPI library"_#py_2
+11.2 "Building LAMMPS as a shared library"_#py_2
-11.3 "Extending Python with a parallel version of LAMMPS"_#py_3
+11.3 "Extending Python with MPI to run in parallel"_#py_3
-11.4 "Extending Python with MPI"_#py_4
+11.4 "Testing the Python-LAMMPS interface"_#py_4
-11.5 "Testing the Python-LAMMPS interface"_#py_5
+11.5 "Using LAMMPS from Python"_#py_5
-11.6 "Using LAMMPS from Python"_#py_6
+11.6 "Example Python scripts that use LAMMPS"_#py_6 :ul
-11.7 "Example Python scripts that use LAMMPS"_#py_7 :ul
 
-The LAMMPS distribution includes some Python code in its python
+The LAMMPS distribution includes the file python/lammps.py which wraps
-directory which wraps the library interface to LAMMPS.  This makes it
+the library interface to LAMMPS.  This file makes it is possible to
-is possible to run LAMMPS, invoke LAMMPS commands or give it an input
+run LAMMPS, invoke LAMMPS commands or give it an input script, extract
-script, extract LAMMPS results, an modify internal LAMMPS variables,
+LAMMPS results, an modify internal LAMMPS variables, either from a
-either from a Python script or interactively from a Python prompt.
+Python script or interactively from a Python prompt.  You can do the
+former in serial or parallel.  Running Python interactively in
+parallel does not generally work, unless you have a package installed
+that extends your Python to enable multiple instances of Python to
+read what you type.
 
 "Python"_http://www.python.org is a powerful scripting and programming
 language which can be used to wrap software like LAMMPS and other
 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 "Section
 section"_Section_howto.html#howto_10 of the manual and the couple
 directory of the distribution for more ideas about coupling LAMMPS to
 other codes.  See "Section_start 4"_Section_start.html#start_5 about
-how to build LAMMPS as a library, and "this
+how to build LAMMPS as a library, and "Section_howto
-section"_Section_howto.html#howto_19 for a description of the library
+19"_Section_howto.html#howto_19 for a description of the library
 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
 is exposed to Python.  It is designed to be easy to add functions to.
-This has the effect of extending the Python inteface as well.  See
+This can easily extend the Python inteface as well.  See details
-details below.
+below.
 
-By using the Python interface LAMMPS can also be coupled with a GUI or
+By using the Python interface, LAMMPS can also be coupled with a GUI
-visualization tools that display graphs or animations in real time as
+or other visualization tools that display graphs or animations in real
-LAMMPS runs.  Examples of such scripts are inlcluded in the python
+time as LAMMPS runs.  Examples of such scripts are inlcluded in the
-directory.
+python directory.
 
-Two advantages of using Python are how concise the language is and
+Two advantages of using Python are how concise the language is, and
 that it can be run interactively, enabling rapid development and
 debugging of programs.  If you use it to mostly invoke costly
 operations within LAMMPS, such as running a simulation for a
 reasonable number of timesteps, then the overhead cost of invoking
 LAMMPS thru Python will be negligible.
 
-Before using LAMMPS from a Python script, the Python on your machine
+Before using LAMMPS from a Python script, you have to do two things.
-must be "extended" to include an interface to the LAMMPS library.  If
+You need to set two environment variables.  And you need to build
-your Python script will invoke MPI operations, you will also need to
+LAMMPS as a dynamic shared library, so it can be loaded by Python.
-extend your Python with an interface to MPI itself.
+Both these steps are discussed below.  If you wish to run LAMMPS in
+parallel from Python, you also need to extend your Python with MPI.
+This is also discussed below.
 
-Thus you should first decide how you intend to use LAMMPS from Python.
+The Python wrapper for LAMMPS uses the amazing and magical (to me)
-There are 3 options:
+"ctypes" package in Python, which auto-generates the interface code
-
+needed between Python and a set of C interface routines for a library.
-(1) Use LAMMPS on a single processor running Python.
+Ctypes is part of standard Python for versions 2.5 and later.  You can
-
+check which version of Python you have installed, by simply typing
-(2) Use LAMMPS in parallel, where each processor runs Python, but your
+"python" at a shell prompt.
-Python program does not use MPI.
-
-(3) Use LAMMPS in parallel, where each processor runs Python, and your
-Python script also makes MPI calls through a Python/MPI interface.
-
-Note that for (2) and (3) you will not be able to use Python
-interactively by typing commands and getting a response.  This is
-because you will have multiple instances of Python running (e.g. on a
-parallel machine) and they cannot all read what you type.
-
-Working in mode (1) does not require your machine to have MPI
-installed.  You should extend your Python with a serial version of
-LAMMPS and the dummy MPI library provided with LAMMPS.  See
-instructions below on how to do this.
-
-Working in mode (2) requires your machine to have an MPI library
-installed, but your Python does not need to be extended with MPI
-itself.  The MPI library must be a shared library (e.g. a *.so file on
-Linux) which is not typically created when MPI is built/installed.
-See instruction below on how to do this.  You should extend your
-Python with the a parallel versionn of LAMMPS which will use the
-shared MPI system library.  See instructions below on how to do this.
-
-Working in mode (3) requires your machine to have MPI installed (as a
-shared library as in (2)).  You must also extend your Python with a
-parallel version of LAMMPS (same as in (2)) and with MPI itself, via
-one of several available Python/MPI packages.  See instructions below
-on how to do the latter task.
-
-Several of the following sub-sections cover the rest of the Python
-setup discussion.  The next to last sub-section describes the Python
-syntax used to invoke LAMMPS.  The last sub-section describes example
-Python scripts included in the python directory.
-
-Before proceeding, there are 2 items to note.
-
-(1) The provided Python wrapper for LAMMPS uses the amazing and
-magical (to me) "ctypes" package in Python, which auto-generates the
-interface code needed between Python and a set of C interface routines
-for a library.  Ctypes is part of standard Python for versions 2.5 and
-later.  You can check which version of Python you have installed, by
-simply typing "python" at a shell prompt.
-
-(2) Any library wrapped by Python, including LAMMPS, must be built as
-a shared library (e.g. a *.so file on Linux and not a *.a file).  The
-python/setup_serial.py and setup.py scripts do this build for LAMMPS
-itself (described below).  But if you have LAMMPS configured to use
-additional packages that have their own libraries, then those
-libraries must also be shared libraries.  E.g. MPI, FFTW, or any of
-the libraries in lammps/lib.  When you build LAMMPS as a stand-alone
-code, you are not building shared versions of these libraries.
-
-The discussion below describes how to create a shared MPI library.  I
-suggest you start by configuing LAMMPS without packages installed that
-require any libraries besides MPI.  See "this
-section"_Section_start.html#start_3 of the manual for a discussion of
-LAMMPS packages.  E.g. do not use the KSPACE, GPU, MEAM, POEMS, or
-REAX packages.
-
-If you are successfully follow the steps belwo to build the Python
-wrappers and use this version of LAMMPS through Python, you can then
-take the next step of adding LAMMPS packages that use additional
-libraries.  This will require you to build a shared library for that
-package's library, similar to what is described below for MPI.  It
-will also require you to edit the python/setup_serial.py or setup.py
-scripts to enable Python to access those libraries when it builds the
-LAMMPS wrapper.
 
 :line
 :line
 
-11.1 Extending Python with a serial version of LAMMPS :link(py_1),h4
+11.1 Setting necessary environment variables :link(py_1),h4
 
-From the python directory in the LAMMPS distribution, type
+For Python to use the LAMMPS interface, it needs to find two files.
+The paths to these files need to be added to two environment variables
+that Python checks.
 
-python setup_serial.py build :pre
+The first is the environment variable PYTHONPATH.  It needs
+to include the directory where the python/lammps.py file is.
 
-and then one of these commands:
+For the csh or tcsh shells, you could add something like this to your
+~/.cshrc file:
 
-sudo python setup_serial.py install
+setenv PYTHONPATH ${PYTHONPATH}:/home/sjplimp/lammps/python :pre
-python setup_serial.py install --home=~/foo :pre
 
-The "build" command should compile all the needed LAMMPS files,
+The second is the environment variable LD_LIBRARY_PATH, which is used
-including its dummy MPI library.  The first "install" command will put
+by the operating system to find dynamic shared libraries when it loads
-the needed files in your Python's site-packages sub-directory, so that
+them.  It needs to include the directory where the shared LAMMPS
-Python can load them.  For example, if you installed Python yourself
+library will be.  Normally this is the LAMMPS src dir, as explained in
-on a Linux machine, it would typically be somewhere like
+the following section.
-/usr/local/lib/python2.5/site-packages.  Installing Python packages
-this way often requires you to be able to write to the Python
-directories, which may require root priveleges, hence the "sudo"
-prefix.  If this is not the case, you can drop the "sudo".  If you use
-the "sudo" prefix and you have installed Python yourself, you should
-make sure that root uses the same Python as the one you did the
-"install" in.  E.g. these 2 commands may do the install in different
-Python versions:
 
-python setup_serial.py install --home=~/foo
+For the csh or tcsh shells, you could add something like this to your
-python /usr/local/bin/python/setup_serial.py install --home=~/foo :pre
+~/.cshrc file:
 
-Alternatively, you can install the LAMMPS files (or any other Python
+setenv LD_LIBRARY_PATH ${LD_LIBRARY_PATH}:/home/sjplimp/lammps/src :pre
-packages) in your own user space.  The second "install" command does
-this, where you should replace "foo" with your directory of choice.
 
-If these commands are successful, a {lammps.py} and
+As discussed below, if your LAMMPS build includes auxiliary libraries,
-{_lammps_serial.so} file will be put in the appropriate directory.
+they must also be available as shared libraries for Python to
+successfully load LAMMPS.  If they are not in default places where the
+operating system can find them, then you also have to add their paths
+to the LD_LIBRARY_PATH environment variable.
+
+For example, if you are using the dummy MPI library provided in
+src/STUBS, you need to add something like this to your ~/.cshrc file:
+
+setenv LD_LIBRARY_PATH ${LD_LIBRARY_PATH}:/home/sjplimp/lammps/src/STUBS :pre
+
+If you are using the LAMMPS USER-ATC package, you need to add
+something like this to your ~/.cshrc file:
+
+setenv LD_LIBRARY_PATH ${LD_LIBRARY_PATH}:/home/sjplimp/lammps/lib/atc :pre
 
 :line
 
-11.2 Creating a shared MPI library :link(py_2),h4
+11.2 Building LAMMPS as a shared library :link(py_2),h4
 
-A shared library is one that is dynamically loadable, which is what
+Instructions on how to build LAMMPS as a shared library are given in
-Python requires.  On Linux this is a library file that ends in ".so",
+"Section_start 5"_Section_start.html#start_5.  A shared library is one
-not ".a".  Such a shared library is normally not built if you
+that is dynamically loadable, which is what Python requires.  On Linux
-installed MPI yourself, but it is easy to do.  Here is how to do it
+this is a library file that ends in ".so", not ".a".
-for "MPICH"_mpich, a popular open-source version of MPI, distributed
+
-by Argonne National Labs.  From within the mpich directory, type
+>From the src directory, type
+
+make makeshlib
+make -f Makefile.shlib foo
+
+where foo is the machine target name, such as linux or g++ or serial.
+This should create the file liblmp_foo.so in the src directory, as
+well as a soft link liblmp.so which is what the Python wrapper will
+load by default.  If you are building multiple machine versions of the
+shared library, the soft link is always set to the most recently built
+version.
+
+Note that as discussed in below, a LAMMPS build may depend on several
+auxiliary libraries, which are specified in your low-level
+src/Makefile.foo file.  For example, an MPI library, the FFTW library,
+a JPEG library, etc.  Depending on what LAMMPS packages you have
+installed, the build may also require additional libraries from the
+lib directories, such as lib/atc/libatc.so or lib/reax/libreax.so.
+
+You must insure that each of these libraries exist in shared library
+form (*.so file for Linux systems), or either the LAMMPS shared
+library build or the Python load of the library will fail.  For the
+load to be successful all the shared libraries must also be in
+directories that the operating system checks.  See the discussion in
+the preceding section about the LD_LIBRARY_PATH environment variable
+for how to insure this.
+
+Note that some system libraries, such as MPI, if you installed it
+yourself, may not be built by default as shared libraries.  The build
+instructions for the library should tell you how to do this.
+
+For example, here is how to build and install the "MPICH
+library"_mpich, a popular open-source version of MPI, distributed by
+Argonne National Labs, as a shared library in the default
+/usr/local/lib location:
 
 :link(mpich,http://www-unix.mcs.anl.gov/mpi)
 
@@ -186,61 +164,25 @@ by Argonne National Labs.  From within the mpich directory, type
 make
 make install :pre
 
-You may need to use "sudo make install" in place of the last line.
+You may need to use "sudo make install" in place of the last line if
-The end result should be the file libmpich.so in /usr/local/lib.
+you do not have write priveleges for /usr/local/lib.  The end result
+should be the file /usr/local/lib/libmpich.so.
 
-IMPORTANT NOTE: If the file libmpich.a already exists in your
+Note that not all of the auxiliary libraries provided with LAMMPS have
-installation directory (e.g. /usr/local/lib), you will now have both a
+shared-library Makefiles in their lib directories.  Typically this
-static and shared MPI library.  This will be fine for running LAMMPS
+simply requires a Makefile.foo that adds a -fPIC switch when files are
-from Python since it only uses the shared library.  But if you now try
+compiled and a "-fPIC -shared" switches when the library is linked
-to build LAMMPS by itself as a stand-alone program (cd lammps/src;
+with a C++ (or Fortran) compiler, as well as an output target that
-make foo) or build other codes that expect to link against libmpich.a,
+ends in ".so", like libatc.o.  As we or others create and contribute
-then those builds may fail if the linker uses libmpich.so instead.  If
+these Makefiles, we will add them to the LAMMPS distribution.
-this happens, it means you will need to remove the file
-/usr/local/lib/libmich.so before building LAMMPS again as a
-stand-alone code.
 
 :line
 
-11.3 Extending Python with a parallel version of LAMMPS :link(py_3),h4
+11.3 Extending Python with MPI to run in parallel :link(py_3),h4
 
-From the python directory, type
+If you wish to run LAMMPS in parallel from Python, you need to extend
-
+your Python with an interface to MPI.  This also allows you to
-python setup.py build :pre
+make MPI calls directly from Python in your script, if you desire.
-
-and then one of these commands:
-
-sudo python setup.py install
-python setup.py install --home=~/foo :pre
-
-The "build" command should compile all the needed LAMMPS C++ files,
-which will require MPI to be installed on your system.  This means it
-must find both the header file mpi.h and a shared library file,
-e.g. libmpich.so if the MPICH version of MPI is installed.  See the
-preceding section for how to create a shared library version of MPI if
-it does not exist.  You may need to adjust the "include_dirs" and
-"library_dirs" and "libraries" fields in python/setup.py to
-insure the Python build finds all the files it needs.
-
-The first "install" command will put the needed files in your Python's
-site-packages sub-directory, so that Python can load them.  For
-example, if you installed Python yourself on a Linux machine, it would
-typically be somewhere like /usr/local/lib/python2.5/site-packages.
-Installing Python packages this way often requires you to be able to
-write to the Python directories, which may require root priveleges,
-hence the "sudo" prefix.  If this is not the case, you can drop the
-"sudo".
-
-Alternatively, you can install the LAMMPS files (or any other Python
-packages) in your own user space.  The second "install" command does
-this, where you should replace "foo" with your directory of choice.
-
-If these commands are successful, a {lammps.py} and {_lammps.so} file
-will be put in the appropriate directory.
-
-:line
-
-11.4 Extending Python with MPI :link(py_4),h4
 
 There are several Python packages available that purport to wrap MPI
 as a library and allow MPI functions to be called from Python.
@@ -256,26 +198,26 @@ These include
 All of these except pyMPI work by wrapping the MPI library (which must
 be available on your system as a shared library, as discussed above),
 and exposing (some portion of) its interface to your Python script.
-This means they cannot be used interactively in parallel, since they
+This means Python cannot be used interactively in parallel, since they
 do not address the issue of interactive input to multiple instances of
 Python running on different processors.  The one exception is pyMPI,
 which alters the Python interpreter to address this issue, and (I
-believe) creates a new alternate executable (in place of python
+believe) creates a new alternate executable (in place of "python"
 itself) as a result.
 
 In principle any of these Python/MPI packages should work to invoke
-both calls to LAMMPS and MPI itself from a Python script running in
+LAMMPS in parallel and MPI calls themselves from a Python script which
-parallel.  However, when I downloaded and looked at a few of them,
+is itself running in parallel.  However, when I downloaded and looked
-their docuemtation was incomplete and I had trouble with their
+at a few of them, their documentation was incomplete and I had trouble
-installation.  It's not clear if some of the packages are still being
+with their installation.  It's not clear if some of the packages are
-actively developed and supported.
+still being actively developed and supported.
 
 The one I recommend, since I have successfully used it with LAMMPS, is
 Pypar.  Pypar requires the ubiquitous "Numpy
 package"_http://numpy.scipy.org be installed in your Python.  After
 launching python, type
 
->>> import numpy :pre
+import numpy :pre
 
 to see if it is installed.  If not, here is how to install it (version
 1.3.0b1 as of April 2009).  Unpack the numpy tarball and from its
@@ -299,105 +241,123 @@ your Python distribution's site-packages directory.
 If you have successully installed Pypar, you should be able to run
 python serially and type
 
->>> import pypar :pre
+import pypar :pre
 
 without error.  You should also be able to run python in parallel
 on a simple test script
 
-% mpirun -np 4 python test.script :pre
+% mpirun -np 4 python test.py :pre
 
-where test.script contains the lines
+where test.py contains the lines
 
 import pypar
 print "Proc %d out of %d procs" % (pypar.rank(),pypar.size()) :pre
 
-and see one line of output for each processor you ran on.
+and see one line of output for each processor you run on.
 
 :line
 
-11.5 Testing the Python-LAMMPS interface :link(py_5),h4
+11.4 Testing the Python-LAMMPS interface :link(py_4),h4
 
-Before using LAMMPS in a Python program, one more step is needed.  The
+To test if LAMMPS is callable from Python, launch Python interactively
-interface to LAMMPS is via the Python ctypes package, which loads the
+and type:
-shared LAMMPS library via a CDLL() call, which in turn is a wrapper on
-the C-library dlopen().  This command is different than a normal
-Python "import" and needs to be able to find the LAMMPS shared
-library, which is either in the Python site-packages directory or in a
-local directory you specified in the "python setup.py install"
-command, as described above.
-
-The simplest way to do this is add a line like this to your
-.cshrc or other shell start-up file.
-
-setenv LD_LIBRARY_PATH
-$\{LD_LIBRARY_PATH\}:/usr/local/lib/python2.5/site-packages :pre
-
-and then execute the shell file to insure the path has been updated.
-This will extend the path that dlopen() uses to look for shared
-libraries.
-
-To test if the serial LAMMPS library has been successfully installed
-(mode 1 above), launch Python and type
 
 >>> from lammps import lammps
 >>> lmp = lammps() :pre
 
-If you get no errors, you're ready to use serial LAMMPS from Python.
+If you get no errors, you're ready to use LAMMPS from Python.
+If the load fails, the most common error to see is
 
-If you built LAMMPS for parallel use (mode 2 or 3 above), launch
+"CDLL: asdfasdfasdf"
-Python in parallel:
 
-% mpirun -np 4 python test.script :pre
+which means Python was unable to load the LAMMPS shared library.  This
+can occur if it can't find the LAMMMPS library; see the environment
+variable discussion "above"_#python_1.  Or if it can't find one of the
+auxiliary libraries that was specified in the LAMMPS build, in a
+shared dynamic library format.  This includes all libraries needed by
+main LAMMPS (e.g. MPI or FFTW or JPEG), system libraries needed by
+main LAMMPS (e.g. extra libs needed by MPI), or packages you have
+installed that require libraries provided with LAMMPS (e.g. the
+USER-ATC package require lib/atc/libatc.so) or system libraries
+(e.g. BLAS or Fortran-to-C libraries) listed in the
+lib/package/Makefile.lammps file.  Again, all of these must be
+available as shared libraries, or the Python load will fail.
 
-where test.script contains the lines
+Python (actually the operating system) isn't verbose about telling you
+why the load failed, so go through the steps above and in
+"Section_start 5"_Section_start.html#start_5 carefully.
+
+[Test LAMMPS and Python in serial:] :h5
+
+To run a LAMMPS test in serial, type these lines into Python
+interactively from the bench directory:
+
+>>> from lammps import lammps
+>>> lmp = lammps()
+>>> lmp.file("in.lj") :pre
+
+Or put the same lines in the file test.py and run it as
+
+% python test.py :pre
+
+Either way, you should see the results of running the in.lj benchmark
+on a single processor appear on the screen, the same as if you had
+typed something like:
+
+lmp_g++ < in.lj :pre
+
+[Test LAMMPS and Python in parallel:] :h5
+
+To run LAMMPS in parallel, assuming you have installed the
+"Pypar"_http://datamining.anu.edu.au/~ole/pypar package as discussed
+above, create a test.py file containing these lines:
 
 import pypar
 from lammps import lammps
 lmp = lammps()
-print "Proc %d out of %d procs has" % (pypar.rank(),pypar.size()), lmp
+lmp.file("in.lj")
+print "Proc %d out of %d procs has" % (pypar.rank(),pypar.size()),lmp
 pypar.finalize() :pre
 
-Again, if you get no errors, you're good to go.
+You can then run it in parallel as:
 
-Note that if you left out the "import pypar" line from this script,
+% mpirun -np 4 python test.py :pre
-you would instantiate and run LAMMPS independently on each of the P
-processors specified in the mpirun command.  You can test if Pypar is
-enabling true parallel Python and LAMMPS by adding a line to the above
-sequence of commands like lmp.file("in.lj") to run an input script and
-see if the LAMMPS run says it ran on P processors or if you get output
-from P duplicated 1-processor runs written to the screen.  In the
-latter case, Pypar is not working correctly.
 
-Note that this line:
+and you should see the same output as if you had typed
 
-from lammps import lammps :pre
+% mpirun -np 4 lmp_g++ < in.lj :pre
 
-will import either the serial or parallel version of the LAMMPS
+Note that if you leave out the 3 lines from test.py that specify Pypar
-library, as wrapped by lammps.py.  But if you installed both via
+commands you will instantiate and run LAMMPS independently on each of
-setup_serial.py and setup.py, it will always import the parallel
+the P processors specified in the mpirun command.  In this case you
-version, since it attempts that first.
+should get 4 sets of output, each showing that a run was made on a
+single processor, instead of one set of output showing that it ran on
+4 processors.  If the 1-processor outputs occur, it means that Pypar
+is not working correctly.
 
-Note that if your Python script imports the Pypar package (as above),
+Also note that once you import the PyPar module, Pypar initializes MPI
-so that it can use MPI calls directly, then Pypar initializes MPI for
+for you, and you can use MPI calls directly in your Python script, as
-you.  Thus the last line of your Python script should be
+described in the Pypar documentation.  The last line of your Python
-pypar.finalize(), to insure MPI is shut down correctly.
+script should be pypar.finalize(), to insure MPI is shut down
+correctly.
 
-Also note that a Python script can be invoked in one of several ways:
+Note that any Python script (not just for LAMMPS) can be invoked in
+one of several ways:
 
 % python foo.script
 % python -i foo.script
-% foo.script
+% foo.script :pre
 
 The last command requires that the first line of the script be
 something like this:
 
 #!/usr/local/bin/python 
-#!/usr/local/bin/python -i
+#!/usr/local/bin/python -i :pre
 
 where the path points to where you have Python installed, and that you
 have made the script file executable:
 
-% chmod +x foo.script
+% chmod +x foo.script :pre
 
 Without the "-i" flag, Python will exit when the script finishes.
 With the "-i" flag, you will be left in the Python interpreter when
@@ -408,14 +368,15 @@ Python on a single processor, not in parallel.
 :line
 :line
 
-11.6 Using LAMMPS from Python :link(py_6),h4
+11.5 Using LAMMPS from Python :link(py_5),h4
 
 The Python interface to LAMMPS consists of a Python "lammps" module,
 the source code for which is in python/lammps.py, which creates a
 "lammps" object, with a set of methods that can be invoked on that
 object.  The sample Python code below assumes you have first imported
-the "lammps" module in your Python script and its settings as
+the "lammps" module in your Python script.  You can also include its
-follows:
+settings as follows, which are useful in test return values from some
+of the methods described below:
 
 from lammps import lammps 
 from lammps import LMPINT as INT
@@ -429,8 +390,10 @@ at the file src/library.cpp you will see that they correspond
 one-to-one with calls you can make to the LAMMPS library from a C++ or
 C or Fortran program.
 
-lmp = lammps()           # create a LAMMPS object
+lmp = lammps()           # create a LAMMPS object using the default liblmp.so library
-lmp = lammps(list)       # ditto, with command-line args, list = \["-echo","screen"\] :pre
+lmp = lammps("g++")      # create a LAMMPS object using the liblmp_g++.so library
+lmp = lammps("",list)    # ditto, with command-line args, list = \["-echo","screen"\]
+lmp = lammps("g++",list) :pre
 
 lmp.close()              # destroy a LAMMPS object :pre
 
@@ -438,16 +401,16 @@ lmp.file(file)           # run an entire input script, file = "in.lj"
 lmp.command(cmd)         # invoke a single LAMMPS command, cmd = "run 100" :pre
 
 xlo = lmp.extract_global(name,type)  # extract a global quantity
-                                     # name = "boxxlo", "nlocal", etc
+                                    # name = "boxxlo", "nlocal", etc
 				     # type = INT or DOUBLE :pre
 
 coords = lmp.extract_atom(name,type)      # extract a per-atom quantity
-                                          # name = "x", "type", etc
+                                         # name = "x", "type", etc
 				          # type = IPTR or DPTR or DPTRPTR :pre
 
 eng = lmp.extract_compute(id,style,type)  # extract value(s) from a compute
 v3 = lmp.extract_fix(id,style,type,i,j)   # extract value(s) from a fix
-                                          # id = ID of compute or fix
+                                         # id = ID of compute or fix
 					  # style = 0 = global data
 					  #	    1 = per-atom data
 					  #         2 = local data
@@ -468,11 +431,22 @@ lmp.put_coords(x)                         # set all atom coords via x :pre
 
 :line
 
-The creation of a LAMMPS object does not take an MPI communicator as
+IMPORTANT NOTE: Currently, the creation of a LAMMPS object does not
-an argument.  There should be a way to do this, so that the LAMMPS
+take an MPI communicator as an argument.  There should be a way to do
-instance runs on a subset of processors, if desired, but I don't yet
+this, so that the LAMMPS instance runs on a subset of processors if
-know how from Pypar.  So for now, it runs on MPI_COMM_WORLD, which is
+desired, but I don't know how to do it from Pypar.  So for now, it
-all the processors.
+runs on MPI_COMM_WORLD, which is all the processors.  If someone
+figures out how to do this with one or more of the Python wrappers for
+MPI, like Pypar, please let us know and we will amend these doc pages.
+
+Note that you can create multiple LAMMPS objects in your Python
+script, and coordinate and run multiple simulations, e.g.
+
+from lammps import lammps
+lmp1 = lammps()
+lmp2 = lammps()
+lmp1.file("in.file1")
+lmp2.file("in.file2") :pre
 
 The file() and command() methods allow an input script or single
 commands to be invoked.
@@ -583,15 +557,10 @@ following steps:
 Add a new interface function to src/library.cpp and
 src/library.h. :ulb,l
 
-Verify the new function is syntactically correct by building LAMMPS as
+Rebuild LAMMPS as a shared library. :l
-a library - see "Section_start 4"_Section_start.html#start_5 of the
-manual. :l
 
-Add a wrapper method in the Python LAMMPS module to python/lammps.py
+Add a wrapper method to python/lammps.py for this interface
-for this interface function. :l
+function. :l
-
-Rebuild the Python wrapper via python/setup_serial.py or
-python/setup.py. :l
 
 You should now be able to invoke the new interface function from a
 Python script.  Isn't ctypes amazing? :l,ule
@@ -599,7 +568,7 @@ Python script.  Isn't ctypes amazing? :l,ule
 :line
 :line
 
-11.7 Example Python scripts that use LAMMPS :link(py_7),h4
+11.6 Example Python scripts that use LAMMPS :link(py_6),h4
 
 These are the Python scripts included as demos in the python/examples
 directory of the LAMMPS distribution, to illustrate the kinds of

doc/Section_start.html

@@ -44,7 +44,6 @@ sub-directories:
 <TR><TD >README</TD><TD > text file</TD></TR>
 <TR><TD >LICENSE</TD><TD > the GNU General Public License (GPL)</TD></TR>
 <TR><TD >bench</TD><TD > benchmark problems</TD></TR>
-<TR><TD >couple</TD><TD > code coupling examples, using LAMMPS as a library</TD></TR>
 <TR><TD >doc</TD><TD > documentation</TD></TR>
 <TR><TD >examples</TD><TD > simple test problems</TD></TR>
 <TR><TD >potentials</TD><TD > embedded atom method (EAM) potential files</TD></TR>
@@ -774,39 +773,80 @@ input scripts.
 
 <H4><A NAME = "start_5"></A>2.5 Building LAMMPS as a library 
 </H4>
-<P>LAMMPS itself can be built as a library, which can then be called from
+<P>LAMMPS can be built as either a static or shared library, which can
-another application or a scripting language.  See <A HREF = "Section_howto.html#howto_10">this
+then be called from another application or a scripting language.  See
-section</A> for more info on coupling LAMMPS
+<A HREF = "Section_howto.html#howto_10">this section</A> for more info on coupling
-to other codes.  Building LAMMPS as a library is done by typing
+LAMMPS to other codes.  See <A HREF = "Section_python.html">this section</A> for
+more info on wrapping and running LAMMPS from Python.
+</P>
+<P>To build LAMMPS as a static library (*.a file on Linux), type
 </P>
 <PRE>make makelib
 make -f Makefile.lib foo 
 </PRE>
-<P>where foo is the machine name.  Note that inclusion or exclusion of
+<P>where foo is the machine name.  This kind of library is typically used
-any desired optional packages should be done before typing "make
+to statically link a driver application to all of LAMMPS, so that you
-makelib".  The first "make" command will create a current Makefile.lib
+can insure all dependencies are satisfied at compile time.  Note that
-with all the file names in your src dir.  The 2nd "make" command will
+inclusion or exclusion of any desired optional packages should be done
-use it to build LAMMPS as a library.  This requires that Makefile.foo
+before typing "make makelib".  The first "make" command will create a
-have a library target (lib) and system-specific settings for ARCHIVE
+current Makefile.lib with all the file names in your src dir.  The 2nd
-and ARFLAGS.  See Makefile.linux for an example.  The build will
+"make" command will use it to build LAMMPS as a static library, using
-create the file liblmp_foo.a which another application can link to.
+the ARCHIVE and ARFLAGS settings in src/MAKE/Makefile.foo.  The build
+will create the file liblmp_foo.a which another application can link
+to.
 </P>
-<P>When used from a C++ program, the library allows one or more LAMMPS
+<P>To build LAMMPS as a shared library (*.so file on Linux), which can be
-objects to be instantiated.  All of LAMMPS is wrapped in a LAMMPS_NS
+dynamically loaded, type
+</P>
+<PRE>make makeshlib
+make -f Makefile.shlib foo 
+</PRE>
+<P>where foo is the machine name.  This kind of library is required when
+wrapping LAMMPS with Python; see <A HREF = "Section_python.html">Section_python</A>
+for details.  Again, note that inclusion or exclusion of any desired
+optional packages should be done before typing "make makelib".  The
+first "make" command will create a current Makefile.shlib with all the
+file names in your src dir.  The 2nd "make" command will use it to
+build LAMMPS as a shared library, using the SHFLAGS and SHLIBFLAGS
+settings in src/MAKE/Makefile.foo.  The build will create the file
+liblmp_foo.so which another application can link to dyamically, as
+well as a soft link liblmp.so, which the Python wrapper uses by
+default.
+</P>
+<P>Note that for a shared library to be usable by a calling program, all
+the auxiliary libraries it depends on must also exist as shared
+libraries, and be find-able by the operating system.  Else you will
+get a run-time error when the shared library is loaded.  For LAMMPS,
+this includes all libraries needed by main LAMMPS (e.g. MPI or FFTW or
+JPEG), system libraries needed by main LAMMPS (e.g. extra libs needed
+by MPI), or packages you have installed that require libraries
+provided with LAMMPS (e.g. the USER-ATC package require
+lib/atc/libatc.so) or system libraries (e.g. BLAS or Fortran-to-C
+libraries) listed in the lib/package/Makefile.lammps file.  See the
+discussion about the LAMMPS shared library in
+<A HREF = "Section_python.html">Section_python</A> for details about how to build
+shared versions of these libraries, and how to insure the operating
+system can find them, by setting the LD_LIBRARY_PATH environment
+variable correctly.
+</P>
+<P>Either flavor of library allows one or more LAMMPS objects to be
+instantiated from the calling program.
+</P>
+<P>When used from a C++ program, all of LAMMPS is wrapped in a LAMMPS_NS
 namespace; you can safely use any of its classes and methods from
-within your application code, as needed. 
+within the calling code, as needed.
 </P>
-<P>When used from a C or Fortran program or a scripting language, the
+<P>When used from a C or Fortran program or a scripting language like
-library has a simple function-style interface, provided in
+Python, the library has a simple function-style interface, provided in
 src/library.cpp and src/library.h.
 </P>
-<P>See the sample codes couple/simple/simple.cpp and simple.c as examples
+<P>See the sample codes in examples/COUPLE/simple for examples of C++ and
-of C++ and C codes that invoke LAMMPS thru its library interface.
+C codes that invoke LAMMPS thru its library interface.  There are
-There are other examples as well in the couple directory which are
+other examples as well in the COUPLE directory which are discussed in
-discussed in <A HREF = "Section_howto.html#howto_10">Section_howto 10</A> of the
+<A HREF = "Section_howto.html#howto_10">Section_howto 10</A> of the manual.  See
-manual.  See <A HREF = "Section_python.html">Section_python</A> of the manual for a
+<A HREF = "Section_python.html">Section_python</A> of the manual for a description
-description of the Python wrapper provided with LAMMPS that operates
+of the Python wrapper provided with LAMMPS that operates through the
-through the LAMMPS library interface.
+LAMMPS library interface.
 </P>
 <P>The files src/library.cpp and library.h contain the C-style interface
 to LAMMPS.  See <A HREF = "Section_howto.html#howto_19">Section_howto 19</A> of the

doc/Section_start.txt

@@ -39,7 +39,6 @@ sub-directories:
 README: text file
 LICENSE: the GNU General Public License (GPL)
 bench: benchmark problems
-couple: code coupling examples, using LAMMPS as a library
 doc: documentation
 examples: simple test problems
 potentials: embedded atom method (EAM) potential files
@@ -768,39 +767,80 @@ input scripts.
 
 2.5 Building LAMMPS as a library :h4,link(start_5)
 
-LAMMPS itself can be built as a library, which can then be called from
+LAMMPS can be built as either a static or shared library, which can
-another application or a scripting language.  See "this
+then be called from another application or a scripting language.  See
-section"_Section_howto.html#howto_10 for more info on coupling LAMMPS
+"this section"_Section_howto.html#howto_10 for more info on coupling
-to other codes.  Building LAMMPS as a library is done by typing
+LAMMPS to other codes.  See "this section"_Section_python.html for
+more info on wrapping and running LAMMPS from Python.
+
+To build LAMMPS as a static library (*.a file on Linux), type
 
 make makelib
 make -f Makefile.lib foo :pre
 
-where foo is the machine name.  Note that inclusion or exclusion of
+where foo is the machine name.  This kind of library is typically used
-any desired optional packages should be done before typing "make
+to statically link a driver application to all of LAMMPS, so that you
-makelib".  The first "make" command will create a current Makefile.lib
+can insure all dependencies are satisfied at compile time.  Note that
-with all the file names in your src dir.  The 2nd "make" command will
+inclusion or exclusion of any desired optional packages should be done
-use it to build LAMMPS as a library.  This requires that Makefile.foo
+before typing "make makelib".  The first "make" command will create a
-have a library target (lib) and system-specific settings for ARCHIVE
+current Makefile.lib with all the file names in your src dir.  The 2nd
-and ARFLAGS.  See Makefile.linux for an example.  The build will
+"make" command will use it to build LAMMPS as a static library, using
-create the file liblmp_foo.a which another application can link to.
+the ARCHIVE and ARFLAGS settings in src/MAKE/Makefile.foo.  The build
+will create the file liblmp_foo.a which another application can link
+to.
 
-When used from a C++ program, the library allows one or more LAMMPS
+To build LAMMPS as a shared library (*.so file on Linux), which can be
-objects to be instantiated.  All of LAMMPS is wrapped in a LAMMPS_NS
+dynamically loaded, type
+
+make makeshlib
+make -f Makefile.shlib foo :pre
+
+where foo is the machine name.  This kind of library is required when
+wrapping LAMMPS with Python; see "Section_python"_Section_python.html
+for details.  Again, note that inclusion or exclusion of any desired
+optional packages should be done before typing "make makelib".  The
+first "make" command will create a current Makefile.shlib with all the
+file names in your src dir.  The 2nd "make" command will use it to
+build LAMMPS as a shared library, using the SHFLAGS and SHLIBFLAGS
+settings in src/MAKE/Makefile.foo.  The build will create the file
+liblmp_foo.so which another application can link to dyamically, as
+well as a soft link liblmp.so, which the Python wrapper uses by
+default.
+
+Note that for a shared library to be usable by a calling program, all
+the auxiliary libraries it depends on must also exist as shared
+libraries, and be find-able by the operating system.  Else you will
+get a run-time error when the shared library is loaded.  For LAMMPS,
+this includes all libraries needed by main LAMMPS (e.g. MPI or FFTW or
+JPEG), system libraries needed by main LAMMPS (e.g. extra libs needed
+by MPI), or packages you have installed that require libraries
+provided with LAMMPS (e.g. the USER-ATC package require
+lib/atc/libatc.so) or system libraries (e.g. BLAS or Fortran-to-C
+libraries) listed in the lib/package/Makefile.lammps file.  See the
+discussion about the LAMMPS shared library in
+"Section_python"_Section_python.html for details about how to build
+shared versions of these libraries, and how to insure the operating
+system can find them, by setting the LD_LIBRARY_PATH environment
+variable correctly.
+
+Either flavor of library allows one or more LAMMPS objects to be
+instantiated from the calling program.
+
+When used from a C++ program, all of LAMMPS is wrapped in a LAMMPS_NS
 namespace; you can safely use any of its classes and methods from
-within your application code, as needed. 
+within the calling code, as needed.
 
-When used from a C or Fortran program or a scripting language, the
+When used from a C or Fortran program or a scripting language like
-library has a simple function-style interface, provided in
+Python, the library has a simple function-style interface, provided in
 src/library.cpp and src/library.h.
 
-See the sample codes couple/simple/simple.cpp and simple.c as examples
+See the sample codes in examples/COUPLE/simple for examples of C++ and
-of C++ and C codes that invoke LAMMPS thru its library interface.
+C codes that invoke LAMMPS thru its library interface.  There are
-There are other examples as well in the couple directory which are
+other examples as well in the COUPLE directory which are discussed in
-discussed in "Section_howto 10"_Section_howto.html#howto_10 of the
+"Section_howto 10"_Section_howto.html#howto_10 of the manual.  See
-manual.  See "Section_python"_Section_python.html of the manual for a
+"Section_python"_Section_python.html of the manual for a description
-description of the Python wrapper provided with LAMMPS that operates
+of the Python wrapper provided with LAMMPS that operates through the
-through the LAMMPS library interface.
+LAMMPS library interface.
 
 The files src/library.cpp and library.h contain the C-style interface
 to LAMMPS.  See "Section_howto 19"_Section_howto.html#howto_19 of the

doc/compute_property_local.html

@@ -21,15 +21,17 @@
 
 <LI>input = one or more attributes 
 
-<PRE>  possible attributes = natom1 natom2
+<PRE>  possible attributes = natom1 natom2 ntype1 ntype2
-		        patom1 patom2
+		        patom1 patom2 ptype1 ptype2
                         batom1 batom2 btype
                         aatom1 aatom2 aatom3 atype
                         datom1 datom2 datom3 dtype
                         iatom1 iatom2 iatom3 itype 
 </PRE>
 <PRE>     natom1, natom2 = IDs of 2 atoms in each pair (within neighbor cutoff)
+     ntype1, ntype2 = type of 2 atoms in each pair (within neighbor cutoff)
      patom1, patom2 = IDs of 2 atoms in each pair (within force cutoff)
+     ptype1, ptype2 = type of 2 atoms in each pair (within force cutoff)
      batom1, batom2 = IDs of 2 atoms in each bond
      btype = bond type of each bond
      aatom1, aatom2, aatom3 = IDs of 3 atoms in each angle
@@ -91,7 +93,9 @@ local</A> command in a consistent way.
 </P>
 <P>The <I>natom1</I> and <I>natom2</I>, or <I>patom1</I> and <I>patom2</I> attributes refer
 to the atom IDs of the 2 atoms in each pairwise interaction computed
-by the <A HREF = "pair_style.html">pair_style</A> command.
+by the <A HREF = "pair_style.html">pair_style</A> command.  The <I>ntype1</I> and
+<I>ntype2</I>, or <I>ptype1</I> and <I>ptype2</I> attributes refer to the atom types
+of the 2 atoms in each pairwise interaction.
 </P>
 <P>IMPORTANT NOTE: For pairs, if two atoms I,J are involved in 1-2, 1-3,
 1-4 interactions within the molecular topology, their pairwise
@@ -107,9 +111,11 @@ command.
 atoms in each <A HREF = "bond_style.html">bond</A>.  The <I>btype</I> attribute refers to
 the type of the bond, from 1 to Nbtypes = # of bond types.  The number
 of bond types is defined in the data file read by the
-<A HREF = "read_data.html">read_data</A> command.  The attributes that start with
+<A HREF = "read_data.html">read_data</A> command.
-"a", "d", "i", refer to similar values for <A HREF = "angle_style.html">angles</A>,
+</P>
-<A HREF = "dihedral_style.html">dihedrals</A>, and <A HREF = "improper_style.html">impropers</A>.
+<P>The attributes that start with "a", "d", "i", refer to similar values
+for <A HREF = "angle_style.html">angles</A>, <A HREF = "dihedral_style.html">dihedrals</A>, and
+<A HREF = "improper_style.html">impropers</A>.
 </P>
 <P><B>Output info:</B>
 </P>

doc/compute_property_local.txt

@@ -15,15 +15,17 @@ compute ID group-ID property/local input1 input2 ... :pre
 ID, group-ID are documented in "compute"_compute.html command :ulb,l
 property/local = style name of this compute command :l
 input = one or more attributes :l
-  possible attributes = natom1 natom2
+  possible attributes = natom1 natom2 ntype1 ntype2
-		        patom1 patom2
+		        patom1 patom2 ptype1 ptype2
                         batom1 batom2 btype
                         aatom1 aatom2 aatom3 atype
                         datom1 datom2 datom3 dtype
                         iatom1 iatom2 iatom3 itype :pre
 
      natom1, natom2 = IDs of 2 atoms in each pair (within neighbor cutoff)
+     ntype1, ntype2 = type of 2 atoms in each pair (within neighbor cutoff)
      patom1, patom2 = IDs of 2 atoms in each pair (within force cutoff)
+     ptype1, ptype2 = type of 2 atoms in each pair (within force cutoff)
      batom1, batom2 = IDs of 2 atoms in each bond
      btype = bond type of each bond
      aatom1, aatom2, aatom3 = IDs of 3 atoms in each angle
@@ -84,7 +86,9 @@ local"_dump.html command in a consistent way.
 
 The {natom1} and {natom2}, or {patom1} and {patom2} attributes refer
 to the atom IDs of the 2 atoms in each pairwise interaction computed
-by the "pair_style"_pair_style.html command.
+by the "pair_style"_pair_style.html command.  The {ntype1} and
+{ntype2}, or {ptype1} and {ptype2} attributes refer to the atom types
+of the 2 atoms in each pairwise interaction.
 
 IMPORTANT NOTE: For pairs, if two atoms I,J are involved in 1-2, 1-3,
 1-4 interactions within the molecular topology, their pairwise
@@ -100,9 +104,11 @@ The {batom1} and {batom2} attributes refer to the atom IDs of the 2
 atoms in each "bond"_bond_style.html.  The {btype} attribute refers to
 the type of the bond, from 1 to Nbtypes = # of bond types.  The number
 of bond types is defined in the data file read by the
-"read_data"_read_data.html command.  The attributes that start with
+"read_data"_read_data.html command.
-"a", "d", "i", refer to similar values for "angles"_angle_style.html,
+
-"dihedrals"_dihedral_style.html, and "impropers"_improper_style.html.
+The attributes that start with "a", "d", "i", refer to similar values
+for "angles"_angle_style.html, "dihedrals"_dihedral_style.html, and
+"impropers"_improper_style.html.
 
 [Output info:]
 

examples/COUPLE/README

@@ -8,8 +8,8 @@ model a realistic problem.
 
 See these sections of the LAMMPS manaul for details:
 
-2.4 Building LAMMPS as a library (doc/Section_start.html#2_4)
+2.5 Building LAMMPS as a library (doc/Section_start.html#start_5)
-4.10 Coupling LAMMPS to other codes (doc/Section_howto.html#4_10)
+6.10 Coupling LAMMPS to other codes (doc/Section_howto.html#howto_10)
 
 In all of the examples included here, LAMMPS must first be built as a
 library.  Basically, you type something like

examples/COUPLE/lammps_spparks/in.lammps

@@ -0,0 +1,114 @@
+units lj
+dimension 2
+atom_style atomic
+
+read_data data.lammps
+mass * 1.0
+
+pair_style lj/cut 2.5
+pair_coeff * * 1.0 1.2
+pair_coeff 1 1 1.0 1.0
+pair_coeff 2 2 1.0 1.0
+pair_coeff 3 3 1.0 1.0
+pair_coeff 4 4 1.0 1.0
+pair_coeff 5 5 1.0 1.0
+pair_coeff 6 6 1.0 1.0
+pair_coeff 7 7 1.0 1.0
+pair_coeff 8 8 1.0 1.0
+pair_coeff 9 9 1.0 1.0
+pair_coeff 10 10 1.0 1.0
+pair_coeff 11 11 1.0 1.0
+pair_coeff 12 12 1.0 1.0
+pair_coeff 13 13 1.0 1.0
+pair_coeff 14 14 1.0 1.0
+pair_coeff 15 15 1.0 1.0
+pair_coeff 16 16 1.0 1.0
+pair_coeff 17 17 1.0 1.0
+pair_coeff 18 18 1.0 1.0
+pair_coeff 19 19 1.0 1.0
+pair_coeff 20 20 1.0 1.0
+pair_coeff 21 21 1.0 1.0
+pair_coeff 22 22 1.0 1.0
+pair_coeff 23 23 1.0 1.0
+pair_coeff 24 24 1.0 1.0
+pair_coeff 25 25 1.0 1.0
+pair_coeff 26 26 1.0 1.0
+pair_coeff 27 27 1.0 1.0
+pair_coeff 28 28 1.0 1.0
+pair_coeff 29 29 1.0 1.0
+pair_coeff 30 30 1.0 1.0
+pair_coeff 31 31 1.0 1.0
+pair_coeff 32 32 1.0 1.0
+pair_coeff 33 33 1.0 1.0
+pair_coeff 34 34 1.0 1.0
+pair_coeff 35 35 1.0 1.0
+pair_coeff 36 36 1.0 1.0
+pair_coeff 37 37 1.0 1.0
+pair_coeff 38 38 1.0 1.0
+pair_coeff 39 39 1.0 1.0
+pair_coeff 40 40 1.0 1.0
+pair_coeff 41 41 1.0 1.0
+pair_coeff 42 42 1.0 1.0
+pair_coeff 43 43 1.0 1.0
+pair_coeff 44 44 1.0 1.0
+pair_coeff 45 45 1.0 1.0
+pair_coeff 46 46 1.0 1.0
+pair_coeff 47 47 1.0 1.0
+pair_coeff 48 48 1.0 1.0
+pair_coeff 49 49 1.0 1.0
+pair_coeff 50 50 1.0 1.0
+pair_coeff 51 51 1.0 1.0
+pair_coeff 52 52 1.0 1.0
+pair_coeff 53 53 1.0 1.0
+pair_coeff 54 54 1.0 1.0
+pair_coeff 55 55 1.0 1.0
+pair_coeff 56 56 1.0 1.0
+pair_coeff 57 57 1.0 1.0
+pair_coeff 58 58 1.0 1.0
+pair_coeff 59 59 1.0 1.0
+pair_coeff 60 60 1.0 1.0
+pair_coeff 61 61 1.0 1.0
+pair_coeff 62 62 1.0 1.0
+pair_coeff 63 63 1.0 1.0
+pair_coeff 64 64 1.0 1.0
+pair_coeff 65 65 1.0 1.0
+pair_coeff 66 66 1.0 1.0
+pair_coeff 67 67 1.0 1.0
+pair_coeff 68 68 1.0 1.0
+pair_coeff 69 69 1.0 1.0
+pair_coeff 70 70 1.0 1.0
+pair_coeff 71 71 1.0 1.0
+pair_coeff 72 72 1.0 1.0
+pair_coeff 73 73 1.0 1.0
+pair_coeff 74 74 1.0 1.0
+pair_coeff 75 75 1.0 1.0
+pair_coeff 76 76 1.0 1.0
+pair_coeff 77 77 1.0 1.0
+pair_coeff 78 78 1.0 1.0
+pair_coeff 79 79 1.0 1.0
+pair_coeff 80 80 1.0 1.0
+pair_coeff 81 81 1.0 1.0
+pair_coeff 82 82 1.0 1.0
+pair_coeff 83 83 1.0 1.0
+pair_coeff 84 84 1.0 1.0
+pair_coeff 85 85 1.0 1.0
+pair_coeff 86 86 1.0 1.0
+pair_coeff 87 87 1.0 1.0
+pair_coeff 88 88 1.0 1.0
+pair_coeff 89 89 1.0 1.0
+pair_coeff 90 90 1.0 1.0
+pair_coeff 91 91 1.0 1.0
+pair_coeff 92 92 1.0 1.0
+pair_coeff 93 93 1.0 1.0
+pair_coeff 94 94 1.0 1.0
+pair_coeff 95 95 1.0 1.0
+pair_coeff 96 96 1.0 1.0
+pair_coeff 97 97 1.0 1.0
+pair_coeff 98 98 1.0 1.0
+pair_coeff 99 99 1.0 1.0
+pair_coeff 100 100 1.0 1.0
+
+compute da all displace/atom
+
+dump 1 all atom 10 dump.md
+thermo 1

examples/COUPLE/simple/README

@@ -26,13 +26,13 @@ This builds the C++ driver with the LAMMPS library using a C++ compiler:
 
 g++ -I/home/sjplimp/lammps/src -c simple.cpp
 g++ -L/home/sjplimp/lammps/src simple.o \
-    -llmp_g++ -lfftw -lmpich -lpthread -o simpleCC
+    -llmp_g++ -lfftw -lmpich -lmpl -lpthread -o simpleCC
 
 This builds the C driver with the LAMMPS library using a C compiler:
 
 gcc -I/home/sjplimp/lammps/src -c simple.c
 gcc -L/home/sjplimp/lammps/src simple.o \
-    -llmp_g++ -lfftw -lmpich -lpthread -lstdc++ -o simpleC
+    -llmp_g++ -lfftw -lmpich -lmpl -lpthread -lstdc++ -o simpleC
 
 This builds the Fortran wrapper and driver with the LAMMPS library
 using a Fortran and C compiler:

examples/README

@@ -1,12 +1,26 @@
 LAMMPS example problems
 
+There are 3 flavors of sub-directories in this file, each with sample
+problems you can run with LAMMPS.
+
+lower-case directories = simple test problems for LAMMPS and its packages
+upper-case directories = more complex problems
+USER directory with its own sub-directories = tests for USER packages
+
+Each is discussed below.
+
+------------------------------------------
+
+Lower-case directories
+
 Each of these sub-directories contains a sample problem you can run
 with LAMMPS.  Most are 2d models so that they run quickly, requiring a
 few seconds to a few minutes to run on a desktop machine.  Each
 problem has an input script (in.*) and produces a log file (log.*) and
 (optionally) a dump file (dump.*) or image files (image.*) when it
 runs.  Some use a data file (data.*) of initial coordinates as
-additional input.
+additional input.  Some require that you install one or more optional
+LAMMPS packages.
 
 A few sample log file outputs on different machines and different
 numbers of processors are included in the directories to compare your
@@ -77,12 +91,22 @@ create a GIF file suitable for viewing in a browser.
 
 ------------------------------------------
 
-There is also an ELASTIC directory with an example script for
+Upper-case directories
-computing elastic constants, using a zero temperature Si example.  See
-the in.elastic file for more info.
 
-There is also a USER directory which contains subdirectories of
+The COUPLE directory has examples of how to use LAMMPS as a library,
-user-provided examples for user packages.  See the README files in
+either by itself or in tandem with another code or library.  See the
-those directories for more info.  See the doc/Section_start.html file
+COUPLE/README file to get started.
-for more info about user packages.
+
+The ELASTIC directory has an example script for computing elastic
+constants, using a zero temperature Si example.  See the
+ELASTIC/in.elastic file for more info.
+
+------------------------------------------
+
+USER directory
+
+The USER directory contains subdirectories of user-provided example
+scripts for ser packages.  See the README files in those directories
+for more info.  See the doc/Section_start.html file for more info
+about installing and building user packages.
 

python/README

@@ -1,26 +1,48 @@
 This directory contains Python code which wraps LAMMPS as a library
-and allows the library interface to be invoked from a Python, either
+and allows the LAMMPS library interface to be invoked from Python,
-from a script or interactively.
+either from a script or interactively.
 
-Details on how to build and use this Python interface are given in
+Details on the Python interface to LAMMPS and how to build LAMMPS as a
+shared library for use with Python are given in
 doc/Section_python.html.
 
-Basically you have to extend the Python on your box to include the
+Basically you need to follow these 3 steps:
-LAMMPS wrappers:
 
-python setup_serial.py build           # for serial LAMMPS and Python
+a) Add paths to environment variables in your shell script
-sudo python setup_serial.py install
 
-python setup.py build                  # for parallel LAMMPS and Python
+For example, for csh or tcsh, add something like this to ~/.cshrc:
-sudo python setup.py install
 
-but there are several issues to be aware of, as discussed in the doc
+setenv PYTHONPATH ${PYTHONPATH}:/home/sjplimp/lammps/python
-pages.
+setenv LD_LIBRARY_PATH ${LD_LIBRARY_PATH}:/home/sjplimp/lammps/src
+setenv LD_LIBRARY_PATH ${LD_LIBRARY_PATH}:/home/sjplimp/lammps/src/STUBS
+
+The latter is only necessary if you will use the MPI stubs library
+instead of an MPI installed on your machine.
+
+b) Build LAMMPS as a dynamic library, including dynamic versions of
+any libraries it includes for the packages you have installed,
+e.g. STUBS, MPI, FFTW, JPEG, package libs.
+
+From the src directory:
+
+% make makeshlib
+% make -f Makefile.shlib g++
+
+If successful, this results in the file src/liblmp_g++.so
+
+c) Launch Python and import the LAMMPS wrapper
+
+% python
+>>> from lammps import lammps
+>>> lmp = lammps()
+
+If that gives no errors, you have succesfully wrapped LAMMPS with
+Python.
 
 -------------------------------------------------------------------
 
-Once you have successfully built and tested the wrappers, you can run
+Once you have successfully wrapped LAMMPS, you can run the Python
-the Python scripts in the examples sub-directory:
+scripts in the examples sub-directory:
 
 trivial.py          read/run a LAMMPS input script thru Python
 demo.py	  	    invoke various LAMMPS library interface routines

python/lammps.py

@@ -26,28 +26,26 @@ LMPDPTRPTR = 4
 LOCATION = os.path.dirname(__file__)
 
 class lammps:
-  def __init__(self,args=None):
+  def __init__(self,name="",cmdlineargs=None):
 
-    # attempt to load parallel library first, serial library next
+    # load liblmp.so by default
-    # could provide caller a flag to choose which library to load
+    # if name = "g++", load liblmp_g++.so
     
     try:
-      self.lib = CDLL(os.path.join(LOCATION, "_lammps.so"))
+      if not name: self.lib = CDLL("liblmp.so")
+      else: self.lib = CDLL("liblmp_%s.so" % name)
     except:
-      try:
+      raise OSError,"Could not load LAMMPS dynamic library"
-        self.lib = CDLL(os.path.join(LOCATION, "_lammps_serial.so"))
-      except:
-        raise OSError,"Could not load LAMMPS dynamic library"
 
     # create an instance of LAMMPS
     # don't know how to pass an MPI communicator from PyPar
     # no_mpi call lets LAMMPS use MPI_COMM_WORLD
     # cargs = array of C strings from args
     
-    if args:
+    if cmdlineargs:
-      args.insert(0,"lammps.py")
+      cmdlineargs.insert(0,"lammps.py")
-      narg = len(args)
+      narg = len(cmdlineargs)
-      cargs = (c_char_p*narg)(*args)
+      cargs = (c_char_p*narg)(*cmdlineargs)
       self.lmp = c_void_p()
       self.lib.lammps_open_no_mpi(narg,cargs,byref(self.lmp))
     else:

python/setup.py

@@ -1,39 +0,0 @@
-#!/usr/local/bin/python
-
-"""
-setup.py file for LAMMPS with system MPICH library
-"""
-
-from distutils.core import setup, Extension
-
-import os, glob
-path = os.path.dirname(os.getcwd())
-
-# list of src files for LAMMPS
-
-libfiles = glob.glob("%s/src/*.cpp" % path)
-
-lammps_library = Extension("_lammps",
-                           sources = libfiles,
-                           define_macros = [("MPICH_IGNORE_CXX_SEEK",1),
-                                            ("LAMMPS_GZIP",1),
-                                            ("FFT_NONE",1),],
-                           # src files for LAMMPS
-                           include_dirs = ["../src"],
-                           # additional libs for MPICH on Linux
-                           libraries = ["mpich","mpl","pthread"],
-                           # where to find the MPICH lib on Linux
-                           library_dirs = ["/usr/local/lib"],
-                           # additional libs for MPI on Mac
-                           # libraries = ["mpi"],
-                           )
-
-setup(name = "lammps",
-      version = "28Nov11",
-      author = "Steve Plimpton",
-      author_email = "sjplimp@sandia.gov",
-      url = "http://lammps.sandia.gov",
-      description = """LAMMPS molecular dynamics library - parallel""",
-      py_modules = ["lammps"],
-      ext_modules = [lammps_library]
-      )

python/setup_serial.py

@@ -1,34 +0,0 @@
-#!/usr/local/bin/python
-
-"""
-setup_serial.py file for LAMMPS with dummy serial MPI library
-"""
-
-from distutils.core import setup, Extension
-
-import os, glob
-path = os.path.dirname(os.getcwd())
-
-# list of src files for LAMMPS and MPI STUBS
-
-libfiles = glob.glob("%s/src/*.cpp" % path) + \
-           glob.glob("%s/src/STUBS/*.c" % path)
-
-lammps_library = Extension("_lammps_serial",
-                           sources = libfiles,
-                           define_macros = [("MPICH_IGNORE_CXX_SEEK",1),
-                                            ("LAMMPS_GZIP",1),
-                                            ("FFT_NONE",1),],
-                           # src files for LAMMPS and MPI STUBS
-                           include_dirs = ["../src", "../src/STUBS"]
-                           )
-
-setup(name = "lammps_serial",
-      version = "28Nov11",
-      author = "Steve Plimpton",
-      author_email = "sjplimp@sandia.gov",
-      url = "http://lammps.sandia.gov",
-      description = """LAMMPS molecular dynamics library - serial""",
-      py_modules = ["lammps"],
-      ext_modules = [lammps_library]
-      )

src/MAKE/Makefile.altix

@@ -8,13 +8,17 @@ SHELL = /bin/sh
 
 CC =		icc
 CCFLAGS =	-O2
+SHFLAGS =	-fPIC
 DEPFLAGS =	-M
+
 LINK =		icc
 LINKFLAGS =	-O2
 LIB =           -lstdc++
+SIZE =		size
+
 ARCHIVE =	ar
 ARFLAGS =	-rc
-SIZE =		size
+SHLIBFLAGS =	-shared
 
 # ---------------------------------------------------------------------
 # LAMMPS-specific settings
@@ -76,15 +80,19 @@ $(EXE):	$(OBJ)
 	$(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE)
 	$(SIZE) $(EXE)
 
-# Library target
+# Library targets
 
 lib:	$(OBJ)
 	$(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ)
 
+shlib:	$(OBJ)
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \
+        $(OBJ) $(EXTRA_LIB) $(LIB)
+
 # Compilation rules
 
 %.o:%.cpp
-	$(CC) $(CCFLAGS) $(EXTRA_INC) -c $<
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $<
 
 %.d:%.cpp
 	$(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@

src/MAKE/Makefile.bgl

@@ -9,7 +9,9 @@ SHELL = /bin/sh
 
 CC =		/opt/ibmcmp/vacpp/7.0/bin/blrts_xlC
 CCFLAGS =	-O3
+SHFLAGS =	-fPIC
 DEPFLAGS =	-M
+
 LINK =		/opt/ibmcmp/vacpp/7.0/bin/blrts_xlC
 LINKFLAGS =	-O \
                 -L/opt/ibmcmp/xlf/9.1/blrts_lib \
@@ -18,9 +20,11 @@ LINKFLAGS =	-O \
                 -L/bgl/local/bglfftwgel-2.1.5.pre5/lib
 LIB =           -lxlopt -lxlomp_ser -lxl -lxlfmath -lm \
                 -lmsglayer.rts -lrts.rts -ldevices.rts -lmassv
+SIZE =		size
+
 ARCHIVE =	ar
 ARFLAGS =	-rc
-SIZE =		size
+SHLIBFLAGS =	-shared
 
 # ---------------------------------------------------------------------
 # LAMMPS-specific settings
@@ -82,15 +86,19 @@ $(EXE):	$(OBJ)
 	$(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE)
 	$(SIZE) $(EXE)
 
-# Library target
+# Library targets
 
 lib:	$(OBJ)
 	$(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ)
 
+shlib:	$(OBJ)
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \
+        $(OBJ) $(EXTRA_LIB) $(LIB)
+
 # Compilation rules
 
 %.o:%.cpp
-	$(CC) $(CCFLAGS) $(EXTRA_INC) -c $<
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $<
 
 %.d:%.cpp
 	$(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@

src/MAKE/Makefile.cygwin

@@ -8,13 +8,17 @@ SHELL = /bin/sh
 
 CC =		mpicxx
 CCFLAGS =	-O
+SHFLAGS =	-fPIC
 DEPFLAGS =	-M
+
 LINK =		mpicxx
 LINKFLAGS =	-O
 LIB =           
+SIZE =		size
+
 ARCHIVE =	ar
 ARFLAGS =	-rc
-SIZE =		size
+SHLIBFLAGS =	-shared
 
 # ---------------------------------------------------------------------
 # LAMMPS-specific settings
@@ -76,15 +80,19 @@ $(EXE):	$(OBJ)
 	$(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE)
 	$(SIZE) $(EXE)
 
-# Library target
+# Library targets
 
 lib:	$(OBJ)
 	$(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ)
 
+shlib:	$(OBJ)
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \
+        $(OBJ) $(EXTRA_LIB) $(LIB)
+
 # Compilation rules
 
 %.o:%.cpp
-	$(CC) $(CCFLAGS) $(EXTRA_INC) -c $<
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $<
 
 %.d:%.cpp
 	$(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@

src/MAKE/Makefile.encanto

@@ -8,13 +8,17 @@ SHELL = /bin/sh
 
 CC =		mpicxx
 CCFLAGS =	-O
+SHFLAGS =	-fPIC
 DEPFLAGS =	-M
+
 LINK =		mpicxx
 LINKFLAGS =	-O
 LIB =           -lstdc++
+SIZE =		size
+
 ARCHIVE =	ar
 ARFLAGS =	-rc
-SIZE =		size
+SHLIBFLAGS =	-shared
 
 # ---------------------------------------------------------------------
 # LAMMPS-specific settings
@@ -76,15 +80,19 @@ $(EXE):	$(OBJ)
 	$(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE)
 	$(SIZE) $(EXE)
 
-# Library target
+# Library targets
 
 lib:	$(OBJ)
 	$(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ)
 
+shlib:	$(OBJ)
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \
+        $(OBJ) $(EXTRA_LIB) $(LIB)
+
 # Compilation rules
 
 %.o:%.cpp
-	$(CC) $(CCFLAGS) $(EXTRA_INC) -c $<
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $<
 
 %.d:%.cpp
 	$(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@

src/MAKE/Makefile.fink

@@ -8,13 +8,17 @@ SHELL = /bin/sh
 
 CC =		c++
 CCFLAGS =	-O
+SHFLAGS =	-fPIC
 DEPFLAGS =	-M
+
 LINK =		c++
 LINKFLAGS =	-O
 LIB =           -lstdc++
+SIZE =		size
+
 ARCHIVE =	ar
 ARFLAGS =	-rc
-SIZE =		size
+SHLIBFLAGS =	-shared
 
 # ---------------------------------------------------------------------
 # LAMMPS-specific settings
@@ -34,8 +38,8 @@ LMP_INC =	-DLAMMPS_GZIP
 # LIB = name of MPI library
 
 MPI_INC =       -I../STUBS
-MPI_PATH =	
+MPI_PATH =	-L../STUBS
-MPI_LIB =	../STUBS/libmpi.a
+MPI_LIB =	-lmpi_stubs
 
 # FFT library, OPTIONAL
 # see discussion in doc/Section_start.html#2_2 (step 6)
@@ -76,15 +80,19 @@ $(EXE):	$(OBJ)
 	$(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE)
 	$(SIZE) $(EXE)
 
-# Library target
+# Library targets
 
 lib:	$(OBJ)
 	$(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ)
 
+shlib:	$(OBJ)
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \
+        $(OBJ) $(EXTRA_LIB) $(LIB)
+
 # Compilation rules
 
 %.o:%.cpp
-	$(CC) $(CCFLAGS) $(EXTRA_INC) -c $<
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $<
 
 %.d:%.cpp
 	$(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@

src/MAKE/Makefile.g++

@@ -8,13 +8,17 @@ SHELL = /bin/sh
 
 CC =		g++
 CCFLAGS =	-g -O # -Wunused
+SHFLAGS =	-fPIC
 DEPFLAGS =	-M
+
 LINK =		g++
 LINKFLAGS =	-g -O
-LIB =           
+LIB = 
+SIZE =		size
+
 ARCHIVE =	ar
 ARFLAGS =	-rc
-SIZE =		size
+SHLIBFLAGS =	-shared
 
 # ---------------------------------------------------------------------
 # LAMMPS-specific settings
@@ -76,15 +80,19 @@ $(EXE):	$(OBJ)
 	$(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE)
 	$(SIZE) $(EXE)
 
-# Library target
+# Library targets
 
 lib:	$(OBJ)
 	$(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ)
 
+shlib:	$(OBJ)
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \
+        $(OBJ) $(EXTRA_LIB) $(LIB)
+
 # Compilation rules
 
 %.o:%.cpp
-	$(CC) $(CCFLAGS) $(EXTRA_INC) -c $<
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $<
 
 %.d:%.cpp
 	$(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@

src/MAKE/Makefile.g++3

@@ -8,13 +8,17 @@ SHELL = /bin/sh
 
 CC =		g++
 CCFLAGS =	-g -O
+SHFLAGS =	-fPIC
 DEPFLAGS =	-M
+
 LINK =		g++
 LINKFLAGS =	-g -O
 LIB =           
+SIZE =		size
+
 ARCHIVE =	ar
 ARFLAGS =	-rc
-SIZE =		size
+SHLIBFLAGS =	-shared
 
 # ---------------------------------------------------------------------
 # LAMMPS-specific settings
@@ -76,15 +80,19 @@ $(EXE):	$(OBJ)
 	$(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE)
 	$(SIZE) $(EXE)
 
-# Library target
+# Library targets
 
 lib:	$(OBJ)
 	$(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ)
 
+shlib:	$(OBJ)
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \
+        $(OBJ) $(EXTRA_LIB) $(LIB)
+
 # Compilation rules
 
 %.o:%.cpp
-	$(CC) $(CCFLAGS) $(EXTRA_INC) -c $<
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $<
 
 %.d:%.cpp
 	$(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@

src/MAKE/Makefile.glory

@@ -25,13 +25,17 @@ SHELL = /bin/sh
 
 CC =		mpicxx
 CCFLAGS =	-O
+SHFLAGS =	-fPIC
 DEPFLAGS =	-M
+
 LINK =		mpicxx
 LINKFLAGS =	-O
 LIB =           -lstdc++ -lm
+SIZE =		size
+
 ARCHIVE =	ar
 ARFLAGS =	-rc
-SIZE =		size
+SHLIBFLAGS =	-shared
 
 # ---------------------------------------------------------------------
 # LAMMPS-specific settings
@@ -93,15 +97,19 @@ $(EXE):	$(OBJ)
 	$(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE)
 	$(SIZE) $(EXE)
 
-# Library target
+# Library targets
 
 lib:	$(OBJ)
 	$(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ)
 
+shlib:	$(OBJ)
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \
+        $(OBJ) $(EXTRA_LIB) $(LIB)
+
 # Compilation rules
 
 %.o:%.cpp
-	$(CC) $(CCFLAGS) $(EXTRA_INC) -c $<
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $<
 
 %.d:%.cpp
 	$(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@

src/MAKE/Makefile.jaguar

@@ -8,13 +8,17 @@ SHELL = /bin/sh
 
 CXX =           CC
 CCFLAGS =	-g -O
+SHFLAGS =	-fPIC
 DEPFLAGS =	-M
+
 LINK =		$(CXX)
 LINKFLAGS =	-g -O
 LIB =           
+SIZE =		size
+
 ARCHIVE =	ar
 ARFLAGS =	-rc
-SIZE =		size
+SHLIBFLAGS =	-shared
 
 # ---------------------------------------------------------------------
 # LAMMPS-specific settings
@@ -76,18 +80,22 @@ $(EXE):	$(OBJ)
 	$(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE)
 	$(SIZE) $(EXE)
 
-# Library target
+# Library targets
 
 lib:	$(OBJ)
 	$(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ)
 
+shlib:	$(OBJ)
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \
+        $(OBJ) $(EXTRA_LIB) $(LIB)
+
 # Compilation rules
 
 %.o:%.cpp
-	$(CXX) $(CCFLAGS) $(EXTRA_INC) -c $<
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $<
 
 %.d:%.cpp
-	$(CXX) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@
+	$(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@
 
 # Individual dependencies
 

src/MAKE/Makefile.lam

@@ -8,13 +8,17 @@ SHELL = /bin/sh
 
 CC =		mpic++
 CCFLAGS =	-O3
+SHFLAGS =	-fPIC
 DEPFLAGS =	-M
+
 LINK =		mpic++
 LINKFLAGS =	-O3
 LIB =           -lstdc++
+SIZE =		size
+
 ARCHIVE =	ar
 ARFLAGS =	-rc
-SIZE =		size
+SHLIBFLAGS =	-shared
 
 # ---------------------------------------------------------------------
 # LAMMPS-specific settings
@@ -76,15 +80,19 @@ $(EXE):	$(OBJ)
 	$(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE)
 	$(SIZE) $(EXE)
 
-# Library target
+# Library targets
 
 lib:	$(OBJ)
 	$(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ)
 
+shlib:	$(OBJ)
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \
+        $(OBJ) $(EXTRA_LIB) $(LIB)
+
 # Compilation rules
 
 %.o:%.cpp
-	$(CC) $(CCFLAGS) $(EXTRA_INC) -c $<
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $<
 
 %.d:%.cpp
 	$(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@

src/MAKE/Makefile.linux

@@ -8,13 +8,17 @@ SHELL = /bin/sh
 
 CC =		icc
 CCFLAGS =	-O
+SHFLAGS =	-fPIC
 DEPFLAGS =	-M
+
 LINK =		icc
 LINKFLAGS =	-O
 LIB =           -lstdc++
+SIZE =		size
+
 ARCHIVE =	ar
 ARFLAGS =	-rc
-SIZE =		size
+SHLIBFLAGS =	-shared
 
 # ---------------------------------------------------------------------
 # LAMMPS-specific settings
@@ -76,15 +80,19 @@ $(EXE):	$(OBJ)
 	$(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE)
 	$(SIZE) $(EXE)
 
-# Library target
+# Library targets
 
 lib:	$(OBJ)
 	$(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ)
 
+shlib:	$(OBJ)
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \
+        $(OBJ) $(EXTRA_LIB) $(LIB)
+
 # Compilation rules
 
 %.o:%.cpp
-	$(CC) $(CCFLAGS) $(EXTRA_INC) -c $<
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $<
 
 %.d:%.cpp
 	$(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@

src/MAKE/Makefile.mac

@@ -8,13 +8,17 @@ SHELL = /bin/sh
 
 CC =		c++
 CCFLAGS =	-O
+SHFLAGS =	-fPIC
 DEPFLAGS =	-M
+
 LINK =		c++
 LINKFLAGS =	-O
 LIB =           
+SIZE =		size
+
 ARCHIVE =	ar
 ARFLAGS =	-rc
-SIZE =		size
+SHLIBFLAGS =	-shared
 
 # ---------------------------------------------------------------------
 # LAMMPS-specific settings
@@ -34,8 +38,8 @@ LMP_INC =	-DLAMMPS_GZIP
 # LIB = name of MPI library
 
 MPI_INC =       -I../STUBS
-MPI_PATH =	
+MPI_PATH =	-L../STUBS
-MPI_LIB =	../STUBS/libmpi.a
+MPI_LIB =	-lmpi_stubs
 
 # FFT library, OPTIONAL
 # see discussion in doc/Section_start.html#2_2 (step 6)
@@ -76,15 +80,19 @@ $(EXE):	$(OBJ)
 	$(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE)
 	$(SIZE) $(EXE)
 
-# Library target
+# Library targets
 
 lib:	$(OBJ)
 	$(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ)
 
+shlib:	$(OBJ)
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \
+        $(OBJ) $(EXTRA_LIB) $(LIB)
+
 # Compilation rules
 
 %.o:%.cpp
-	$(CC) $(CCFLAGS) $(EXTRA_INC) -c $<
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $<
 
 %.d:%.cpp
 	$(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@

src/MAKE/Makefile.mac_mpi

@@ -9,13 +9,17 @@ SHELL = /bin/sh
 
 CC =		${MPI_GCC46_PATH}/mpic++
 CCFLAGS =	-O
+SHFLAGS =	-fPIC
 DEPFLAGS =	-M
+
 LINK =		${MPI_GCC46_PATH}/mpic++
 LINKFLAGS =	-O
 LIB =           
+SIZE =		size
+
 ARCHIVE =	ar
 ARFLAGS =	-rc
-SIZE =		size
+SHLIBFLAGS =	-shared
 
 # ---------------------------------------------------------------------
 # LAMMPS-specific settings
@@ -79,15 +83,19 @@ $(EXE):	$(OBJ)
 	$(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE)
 	$(SIZE) $(EXE)
 
-# Library target
+# Library targets
 
 lib:	$(OBJ)
 	$(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ)
 
+shlib:	$(OBJ)
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \
+        $(OBJ) $(EXTRA_LIB) $(LIB)
+
 # Compilation rules
 
 %.o:%.cpp
-	$(CC) $(CCFLAGS) $(EXTRA_INC) -c $<
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $<
 
 %.d:%.cpp
 	$(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@

src/MAKE/Makefile.mingw

@@ -9,13 +9,17 @@ SHELL = /bin/sh
 CC =		i686-pc-mingw32-g++
 CCFLAGS =	-O3 -march=i686 -mtune=generic -mfpmath=387 -mpc64 \
 	 -ffast-math -funroll-loops -fstrict-aliasing -Wall -W -Wno-uninitialized 
+SHFLAGS =	-fPIC
 DEPFLAGS =	-M
+
 LINK =		i686-pc-mingw32-g++
 LINKFLAGS =	-O 
 LIB =         -lwsock32  # -lwsock32 is needed for USER-IMD which uses tcp/ip sockets.
+SIZE =		i686-pc-mingw32-size
+
 ARCHIVE =	ar
 ARFLAGS =	-rcsv
-SIZE =		i686-pc-mingw32-size
+SHLIBFLAGS =	-shared
 
 # ---------------------------------------------------------------------
 # LAMMPS-specific settings
@@ -34,9 +38,9 @@ LMP_INC = -DLAMMPS_XDR # -DLAMMPS_GZIP -DMALLOC_MEMALIGN=64
 # PATH = path for MPI library
 # LIB = name of MPI library
 
-MPI_INC =  -I../STUBS 
+MPI_INC =    -I../STUBS 
 MPI_PATH = 
-MPI_LIB = mpi.o	
+MPI_LIB =    mpi.o	
 
 # FFT library, OPTIONAL
 # see discussion in doc/Section_start.html#2_2 (step 6)

src/MAKE/Makefile.mkl

@@ -14,13 +14,17 @@ SHELL = /bin/sh
 
 CC =		mpiicc
 CCFLAGS =	-O3 -fno-alias -ip -unroll0
+SHFLAGS =	-fPIC
 DEPFLAGS =	-M
+
 LINK =		mpiicc
 LINKFLAGS =	-O -L/opt/intel/mkl/10.0.011/lib/em64t 
 LIB =           -lstdc++ -lpthread -lmkl_em64t -lguide 
+SIZE =		size
+
 ARCHIVE =	ar
 ARFLAGS =	-rc
-SIZE =		size
+SHLIBFLAGS =	-shared
 
 # ---------------------------------------------------------------------
 # LAMMPS-specific settings
@@ -82,15 +86,19 @@ $(EXE):	$(OBJ)
 	$(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE)
 	$(SIZE) $(EXE)
 
-# Library target
+# Library targets
 
 lib:	$(OBJ)
 	$(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ)
 
+shlib:	$(OBJ)
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \
+        $(OBJ) $(EXTRA_LIB) $(LIB)
+
 # Compilation rules
 
 %.o:%.cpp
-	$(CC) $(CCFLAGS) $(EXTRA_INC) -c $<
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $<
 
 %.d:%.cpp
 	$(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@

src/MAKE/Makefile.odin

@@ -8,13 +8,17 @@ SHELL = /bin/sh
 
 CC =		g++
 CCFLAGS =	-O
+SHFLAGS =	-fPIC
 DEPFLAGS =	-M
+
 LINK =		G++
 LINKFLAGS =	-O
 LIB =           
+SIZE =		size
+
 ARCHIVE =	ar
 ARFLAGS =	-rc
-SIZE =		size
+SHLIBFLAGS =	-shared
 
 # ---------------------------------------------------------------------
 # LAMMPS-specific settings
@@ -76,15 +80,19 @@ $(EXE):	$(OBJ)
 	$(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE)
 	$(SIZE) $(EXE)
 
-# Library target
+# Library targets
 
 lib:	$(OBJ)
 	$(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ)
 
+shlib:	$(OBJ)
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \
+        $(OBJ) $(EXTRA_LIB) $(LIB)
+
 # Compilation rules
 
 %.o:%.cpp
-	$(CC) $(CCFLAGS) $(EXTRA_INC) -c $<
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $<
 
 %.d:%.cpp
 	$(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@

src/MAKE/Makefile.openmpi

@@ -10,13 +10,17 @@ CC =		mpic++
 CCFLAGS =	-O2 -fomit-frame-pointer -fno-rtti -fno-exceptions -g \
 			-march=native -ffast-math -mpc64 -finline-functions \
 			-funroll-loops -fstrict-aliasing -Wall -W -Wno-uninitialized
+SHFLAGS =	-fPIC
 DEPFLAGS =	-M
+
 LINK =		mpic++
 LINKFLAGS =	-O -g -fno-rtti -fno-exceptions -mpc64
 LIB =           -lstdc++
+SIZE =		size
+
 ARCHIVE =	ar
 ARFLAGS =	-rcsv
-SIZE =		size
+SHLIBFLAGS =	-shared
 
 # ---------------------------------------------------------------------
 # LAMMPS-specific settings
@@ -78,15 +82,19 @@ $(EXE):	$(OBJ)
 	$(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE)
 	$(SIZE) $(EXE)
 
-# Library target
+# Library targets
 
 lib:	$(OBJ)
 	$(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ)
 
+shlib:	$(OBJ)
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \
+        $(OBJ) $(EXTRA_LIB) $(LIB)
+
 # Compilation rules
 
 %.o:%.cpp
-	$(CC) $(CCFLAGS) $(EXTRA_INC) -c $<
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $<
 
 %.d:%.cpp
 	$(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@

src/MAKE/Makefile.pgi

@@ -8,13 +8,17 @@ SHELL = /bin/sh
 
 CC =		pgCC
 CCFLAGS =	-fast
+SHFLAGS =	-fPIC
 DEPFLAGS =	-M
+
 LINK =		pgCC
 LINKFLAGS =	
 LIB =           -lstdc++
+SIZE =		size
+
 ARCHIVE =	ar
 ARFLAGS =	-rc
-SIZE =		size
+SHLIBFLAGS =	-shared
 
 # ---------------------------------------------------------------------
 # LAMMPS-specific settings
@@ -76,15 +80,19 @@ $(EXE):	$(OBJ)
 	$(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE)
 	$(SIZE) $(EXE)
 
-# Library target
+# Library targets
 
 lib:	$(OBJ)
 	$(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ)
 
+shlib:	$(OBJ)
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \
+        $(OBJ) $(EXTRA_LIB) $(LIB)
+
 # Compilation rules
 
 %.o:%.cpp
-	$(CC) $(CCFLAGS) $(EXTRA_INC) -c $<
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $<
 
 %.d:%.cpp
 	$(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@

src/MAKE/Makefile.power5

@@ -9,13 +9,17 @@ SHELL = /bin/sh
 
 CC =		mpCC_r
 CCFLAGS =	-O3 -qnoipa -qlanglvl=oldmath
+SHFLAGS =	-fPIC
 DEPFLAGS =	-M
+
 LINK =		mpCC_r
 LINKFLAGS =	-O -qnoipa -qlanglvl=oldmath -bmaxdata:0x70000000
 LIB =           -lm
+SIZE =		size
+
 ARCHIVE =	ar
 ARFLAGS =	-rc
-SIZE =		size
+SHLIBFLAGS =	-shared
 
 # ---------------------------------------------------------------------
 # LAMMPS-specific settings
@@ -77,15 +81,19 @@ $(EXE):	$(OBJ)
 	$(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE)
 	$(SIZE) $(EXE)
 
-# Library target
+# Library targets
 
 lib:	$(OBJ)
 	$(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ)
 
+shlib:	$(OBJ)
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \
+        $(OBJ) $(EXTRA_LIB) $(LIB)
+
 # Compilation rules
 
 %.o:%.cpp
-	$(CC) $(CCFLAGS) $(EXTRA_INC) -c $<
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $<
 
 %.d:%.cpp
 	$(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@

src/MAKE/Makefile.qed

@@ -8,13 +8,17 @@ SHELL = /bin/sh
 
 CC =		mpiCC
 CCFLAGS =	-O
+SHFLAGS =	-fPIC
 DEPFLAGS =	-M
+
 LINK =		mpiCC
 LINKFLAGS =	-O
 LIB =           
+SIZE =		size
+
 ARCHIVE =	ar
 ARFLAGS =	-rc
-SIZE =		size
+SHLIBFLAGS =	-shared
 
 # ---------------------------------------------------------------------
 # LAMMPS-specific settings
@@ -76,15 +80,19 @@ $(EXE):	$(OBJ)
 	$(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE)
 	$(SIZE) $(EXE)
 
-# Library target
+# Library targets
 
 lib:	$(OBJ)
 	$(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ)
 
+shlib:	$(OBJ)
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \
+        $(OBJ) $(EXTRA_LIB) $(LIB)
+
 # Compilation rules
 
 %.o:%.cpp
-	$(CC) $(CCFLAGS) $(EXTRA_INC) -c $<
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $<
 
 %.d:%.cpp
 	$(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@

src/MAKE/Makefile.redsky

@@ -36,13 +36,17 @@ SHELL = /bin/sh
 
 CC =		mpic++
 CCFLAGS =	-O2 -xsse4.2 -funroll-loops -fstrict-aliasing
+SHFLAGS =	-fPIC
 DEPFLAGS =	-M
+
 LINK =		mpic++
 LINKFLAGS =	-O -xsse4.2 
 LIB =           -lstdc++
+SIZE =		size
+
 ARCHIVE =	ar
 ARFLAGS =	-rcsv
-SIZE =		size
+SHLIBFLAGS =	-shared
 
 # ---------------------------------------------------------------------
 # LAMMPS-specific settings
@@ -104,15 +108,19 @@ $(EXE):	$(OBJ)
 	$(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE)
 	$(SIZE) $(EXE)
 
-# Library target
+# Library targets
 
 lib:	$(OBJ)
 	$(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ)
 
+shlib:	$(OBJ)
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \
+        $(OBJ) $(EXTRA_LIB) $(LIB)
+
 # Compilation rules
 
 %.o:%.cpp
-	$(CC) $(CCFLAGS) $(EXTRA_INC) -c $<
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $<
 
 %.d:%.cpp
 	$(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@

src/MAKE/Makefile.sdsc

@@ -10,16 +10,20 @@ SHELL = /bin/sh
 CC =		blrts_xlC
 CCFLAGS =	-I/bgl/BlueLight/ppcfloor/bglsys/include \
 		-O2 -qarch=440 -qtune=440
+SHFLAGS =	-fPIC
 DEPFLAGS =	-M -qmakedep=gcc
+
 LINK =		blrts_xlC
 LINKFLAGS =	-O \
 		-L/bgl/BlueLight/ppcfloor/bglsys/lib \
 		-L/opt/ibmcmp/xlf/bg/10.1/blrts_lib \
 		-L/opt/ibmcmp/vacpp/bg/8.0/blrts_lib
 LIB =           -lm
+SIZE =		size
+
 ARCHIVE =	ar
 ARFLAGS =	-rc
-SIZE =		size
+SHLIBFLAGS =	-shared
 
 # ---------------------------------------------------------------------
 # LAMMPS-specific settings
@@ -81,15 +85,19 @@ $(EXE):	$(OBJ)
 	$(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE)
 	$(SIZE) $(EXE)
 
-# Library target
+# Library targets
 
 lib:	$(OBJ)
 	$(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ)
 
+shlib:	$(OBJ)
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \
+        $(OBJ) $(EXTRA_LIB) $(LIB)
+
 # Compilation rules
 
 %.o:%.cpp
-	$(CC) $(CCFLAGS) $(EXTRA_INC) -c $<
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $<
 
 %.d:%.cpp
 	$(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@

src/MAKE/Makefile.seaborg

@@ -9,13 +9,17 @@ SHELL = /bin/sh
 
 CC =		mpCC_r
 CCFLAGS =	-O2 -qnoipa
+SHFLAGS =	-fPIC
 DEPFLAGS =	-M
+
 LINK =		mpCC_r
 LINKFLAGS =	-O -L/usr/lib
 LIB =           -lm
+SIZE =		size
+
 ARCHIVE =	ar
 ARFLAGS =	-rc
-SIZE =		size
+SHLIBFLAGS =	-shared
 
 # ---------------------------------------------------------------------
 # LAMMPS-specific settings
@@ -77,15 +81,19 @@ $(EXE):	$(OBJ)
 	$(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE)
 	$(SIZE) $(EXE)
 
-# Library target
+# Library targets
 
 lib:	$(OBJ)
 	$(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ)
 
+shlib:	$(OBJ)
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \
+        $(OBJ) $(EXTRA_LIB) $(LIB)
+
 # Compilation rules
 
 %.o:%.cpp
-	$(CC) $(CCFLAGS) $(EXTRA_INC) -c $<
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $<
 
 %.d:%.cpp
 	$(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@

src/MAKE/Makefile.serial

@@ -8,13 +8,17 @@ SHELL = /bin/sh
 
 CC =		g++
 CCFLAGS =	-O -g
+SHFLAGS =	-fPIC
 DEPFLAGS =	-M
+
 LINK =		g++
 LINKFLAGS =	-O -g
 LIB =  
+SIZE =		size
+
 ARCHIVE =	ar
 ARFLAGS =	-rc
-SIZE =		size
+SHLIBFLAGS =	-shared
 
 # ---------------------------------------------------------------------
 # LAMMPS-specific settings
@@ -34,8 +38,8 @@ LMP_INC =	#-DLAMMPS_GZIP -DMALLOC_MEMALIGN=64
 # LIB = name of MPI library
 
 MPI_INC =       -I../STUBS
-MPI_PATH =
+MPI_PATH =      -L../STUBS
-MPI_LIB =	../STUBS/libmpi.a
+MPI_LIB =	-lmpi_stubs
 
 # FFT library, OPTIONAL
 # see discussion in doc/Section_start.html#2_2 (step 6)
@@ -44,7 +48,7 @@ MPI_LIB =	../STUBS/libmpi.a
 # PATH = path for FFT library
 # LIB = name of FFT library
 
-FFT_INC = 
+FFT_INC =
 FFT_PATH = 
 FFT_LIB =       -lfftw3f
 
@@ -76,15 +80,19 @@ $(EXE):	$(OBJ)
 	$(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE)
 	$(SIZE) $(EXE)
 
-# Library target
+# Library targets
 
 lib:	$(OBJ)
 	$(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ)
 
+shlib:	$(OBJ)
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \
+        $(OBJ) $(EXTRA_LIB) $(LIB)
+
 # Compilation rules
 
 %.o:%.cpp
-	$(CC) $(CCFLAGS) $(EXTRA_INC) -c $<
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $<
 
 %.d:%.cpp
 	$(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@

src/MAKE/Makefile.serial_debug

@@ -8,13 +8,17 @@ SHELL = /bin/sh
 
 CC =		g++
 CCFLAGS =	-O0 -g -Wall -W -fstrict-aliasing
+SHFLAGS =	-fPIC
 DEPFLAGS =	-M
+
 LINK =		g++
 LINKFLAGS =	-O0 -g
 LIB =    
+SIZE =		size
+
 ARCHIVE =	ar
 ARFLAGS =	-rcsv
-SIZE =		size
+SHLIBFLAGS =	-shared
 
 # ---------------------------------------------------------------------
 # LAMMPS-specific settings
@@ -34,8 +38,8 @@ LMP_INC =	-DLAMMPS_GZIP
 # LIB = name of MPI library
 
 MPI_INC =       -I../STUBS
-MPI_PATH =	
+MPI_PATH =	-L../STUBS
-MPI_LIB =	../STUBS/libmpi.a
+MPI_LIB =	-lmpi_stubs
 
 # FFT library, OPTIONAL
 # see discussion in doc/Section_start.html#2_2 (step 6)
@@ -76,15 +80,19 @@ $(EXE):	$(OBJ)
 	$(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE)
 	$(SIZE) $(EXE)
 
-# Library target
+# Library targets
 
 lib:	$(OBJ)
 	$(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ)
 
+shlib:	$(OBJ)
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \
+        $(OBJ) $(EXTRA_LIB) $(LIB)
+
 # Compilation rules
 
 %.o:%.cpp
-	$(CC) $(CCFLAGS) $(EXTRA_INC) -c $<
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $<
 
 %.d:%.cpp
 	$(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@

src/MAKE/Makefile.sgi

@@ -8,13 +8,17 @@ SHELL = /bin/sh
 
 CC =		CC
 CCFLAGS =	-64 -O -mp
+SHFLAGS =	-fPIC
 DEPFLAGS =	-M
+
 LINK =		CC
 LINKFLAGS =	-O
 LIB =           -lstdc++
+SIZE =		size
+
 ARCHIVE =	ar
 ARFLAGS =	-rc
-SIZE =		size
+SHLIBFLAGS =	-shared
 
 # ---------------------------------------------------------------------
 # LAMMPS-specific settings
@@ -76,15 +80,19 @@ $(EXE):	$(OBJ)
 	$(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE)
 	$(SIZE) $(EXE)
 
-# Library target
+# Library targets
 
 lib:	$(OBJ)
 	$(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ)
 
+shlib:	$(OBJ)
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \
+        $(OBJ) $(EXTRA_LIB) $(LIB)
+
 # Compilation rules
 
 %.o:%.cpp
-	$(CC) $(CCFLAGS) $(EXTRA_INC) -c $<
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $<
 
 %.d:%.cpp
 	$(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@

src/MAKE/Makefile.solaris

@@ -8,13 +8,17 @@ SHELL = /bin/sh
 
 CC =		c++
 CCFLAGS =	-O
+SHFLAGS =	-fPIC
 DEPFLAGS =	-M
+
 LINK =		c++
 LINKFLAGS =	-O
 LIB =           
+SIZE =		size
+
 ARCHIVE =	ar
 ARFLAGS =	-rc
-SIZE =		size
+SHLIBFLAGS =	-shared
 
 # ---------------------------------------------------------------------
 # LAMMPS-specific settings
@@ -34,8 +38,8 @@ LMP_INC =	-DLAMMPS_GZIP
 # LIB = name of MPI library
 
 MPI_INC =       -I../STUBS
-MPI_PATH =	
+MPI_PATH =	-L../STUBS
-MPI_LIB =	../STUBS/libmpi.a
+MPI_LIB =	-lmpi_stubs
 
 # FFT library, OPTIONAL
 # see discussion in doc/Section_start.html#2_2 (step 6)
@@ -76,15 +80,19 @@ $(EXE):	$(OBJ)
 	$(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE)
 	$(SIZE) $(EXE)
 
-# Library target
+# Library targets
 
 lib:	$(OBJ)
 	$(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ)
 
+shlib:	$(OBJ)
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \
+        $(OBJ) $(EXTRA_LIB) $(LIB)
+
 # Compilation rules
 
 %.o:%.cpp
-	$(CC) $(CCFLAGS) $(EXTRA_INC) -c $<
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $<
 
 %.d:%.cpp
 	$(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@

src/MAKE/Makefile.spirit

@@ -14,13 +14,17 @@ SHELL = /bin/sh
 
 CC =		mpicxx
 CCFLAGS =	-O
+SHFLAGS =	-fPIC
 DEPFLAGS =	-M
+
 LINK =		mpicxx
 LINKFLAGS =	-O
 LIB =           -lm
+SIZE =		size
+
 ARCHIVE =	ar
 ARFLAGS =	-rc
-SIZE =		size
+SHLIBFLAGS =	-shared
 
 # ---------------------------------------------------------------------
 # LAMMPS-specific settings
@@ -84,15 +88,19 @@ $(EXE):	$(OBJ)
 	$(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE)
 	$(SIZE) $(EXE)
 
-# Library target
+# Library targets
 
 lib:	$(OBJ)
 	$(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ)
 
+shlib:	$(OBJ)
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \
+        $(OBJ) $(EXTRA_LIB) $(LIB)
+
 # Compilation rules
 
 %.o:%.cpp
-	$(CC) $(CCFLAGS) $(EXTRA_INC) -c $<
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $<
 
 %.d:%.cpp
 	$(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@

src/MAKE/Makefile.storm

@@ -9,13 +9,17 @@ SHELL = /bin/sh
 
 CC =		CC
 CCFLAGS =	-fastsse
+SHFLAGS =	-fPIC
 DEPFLAGS =	-M
+
 LINK =		CC
 LINKFLAGS =	-O
 LIB =           -lstdc++
+SIZE =		size
+
 ARCHIVE =	ar
 ARFLAGS =	-rc
-SIZE =		size
+SHLIBFLAGS =	-shared
 
 # ---------------------------------------------------------------------
 # LAMMPS-specific settings
@@ -77,11 +81,15 @@ $(EXE):	$(OBJ)
 	$(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE)
 	$(SIZE) $(EXE)
 
-# Library target
+# Library targets
 
 lib:	$(OBJ)
 	$(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ)
 
+shlib:	$(OBJ)
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \
+        $(OBJ) $(EXTRA_LIB) $(LIB)
+
 # Compilation rules
 
 .cpp.o:

src/MAKE/Makefile.tacc

@@ -8,13 +8,17 @@ SHELL = /bin/sh
 
 CC =		mpiCC
 CCFLAGS =	-O
+SHFLAGS =	-fPIC
 DEPFLAGS =	-M
+
 LINK =		mpiCC
 LINKFLAGS =	-O
 LIB =           
+SIZE =		size
+
 ARCHIVE =	ar
 ARFLAGS =	-rc
-SIZE =		size
+SHLIBFLAGS =	-shared
 
 # ---------------------------------------------------------------------
 # LAMMPS-specific settings
@@ -79,15 +83,19 @@ $(EXE):	$(OBJ)
 	$(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE)
 	$(SIZE) $(EXE)
 
-# Library target
+# Library targets
 
 lib:	$(OBJ)
 	$(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ)
 
+shlib:	$(OBJ)
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \
+        $(OBJ) $(EXTRA_LIB) $(LIB)
+
 # Compilation rules
 
 %.o:%.cpp
-	$(CC) $(CCFLAGS) $(EXTRA_INC) -c $<
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $<
 
 %.d:%.cpp
 	$(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@

src/MAKE/Makefile.tbird

@@ -27,13 +27,17 @@ SHELL = /bin/sh
 
 CC =		mpicxx
 CCFLAGS =	-O
+SHFLAGS =	-fPIC
 DEPFLAGS =	-M
+
 LINK =		mpicxx
 LINKFLAGS =	-O
 LIB =           -lstdc++ -lm
+SIZE =		size
+
 ARCHIVE =	ar
 ARFLAGS =	-rc
-SIZE =		size
+SHLIBFLAGS =	-shared
 
 # ---------------------------------------------------------------------
 # LAMMPS-specific settings
@@ -95,15 +99,19 @@ $(EXE):	$(OBJ)
 	$(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE)
 	$(SIZE) $(EXE)
 
-# Library target
+# Library targets
 
 lib:	$(OBJ)
 	$(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ)
 
+shlib:	$(OBJ)
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \
+        $(OBJ) $(EXTRA_LIB) $(LIB)
+
 # Compilation rules
 
 %.o:%.cpp
-	$(CC) $(CCFLAGS) $(EXTRA_INC) -c $<
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $<
 
 %.d:%.cpp
 	$(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@