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<H1><A ID="SECTION00030000000000000000">
2 Compilation</A>
</H1>
<P>
<TT>CP</TT> is included in the core Q<SMALL>UANTUM </SMALL>ESPRESSO distribution.
Instruction on how to install it can be found in the
general documentation (User's Guide) for Q<SMALL>UANTUM </SMALL>ESPRESSO.
<P>
Typing <TT>make cp</TT> from the main Q<SMALL>UANTUM </SMALL>ESPRESSO directory
or <TT>make</TT> from the <TT>CPV/</TT> subdirectory produces the following codes in <TT>CPV/src</TT>:
<UL>
<LI><TT>cp.x</TT>: Car-Parrinello Molecular Dynamics
code
</LI>
<LI><TT>cppp.x</TT>: postprocessing code for <TT>cp.x</TT>.
See <TT>Doc/INPUT_CPPP.*</TT> for input variables.
</LI>
<LI><TT>wfdd.x</TT>: utility code for finding maximally
localized Wannier functions using damped dynamics.
</LI>
</UL>
Symlinks to executable programs will be placed in the <TT>bin/</TT> subdirectory.
<P>
As a final check that compilation was successful,
you may want to run some or all of the tests
and examples.
Automated tests for <TT>cp.x</TT> are in directory
<TT>test-suite/</TT> and can be run via the
<TT>Makefile</TT> found there.
Please see the general User's Guide for their setup.
<P>
You may take the tests and examples distributed
with <TT>CP</TT> as templates for writing your own input
files. Input files for tests are contained in
subdirectories <TT>test-suite/cp_*</TT> with file type
<TT>*.in1</TT>, <TT>*.in2</TT>, ... . Input files for examples
are produced, if you run the examples, in the
<TT>results/</TT> subdirectories, with names ending
with <TT>.in</TT>.
<P>
For general information on parallelism and how
to run in parallel execution, please see the general User's Guide. <TT>CP</TT> currently can take advantage
of both MPI and OpenMP parallelization. The
``plane-wave'', ``linear-algebra'' and ``task-group''
parallelization levels are implemented.
<P>
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