2 Compilation

CP is included in the core QUANTUM ESPRESSO distribution. Instruction on how to install it can be found in the general documentation (User's Guide) for QUANTUM ESPRESSO.

Typing make cp from the main QUANTUM ESPRESSO directory or make from the CPV/ subdirectory produces the following codes in CPV/src:

• cp.x: Car-Parrinello Molecular Dynamics code
• cppp.x: postprocessing code for cp.x. See Doc/INPUT_CPPP.* for input variables.
• wfdd.x: utility code for finding maximally localized Wannier functions using damped dynamics.

Symlinks to executable programs will be placed in the bin/ subdirectory.

As a final check that compilation was successful, you may want to run some or all of the tests and examples. Automated tests for cp.x are in directory test-suite/ and can be run via the Makefile found there. Please see the general User's Guide for their setup.

You may take the tests and examples distributed with CP as templates for writing your own input files. Input files for tests are contained in subdirectories test-suite/cp_* with file type *.in1, *.in2, ... . Input files for examples are produced, if you run the examples, in the results/ subdirectories, with names ending with .in.

For general information on parallelism and how to run in parallel execution, please see the general User's Guide. CP currently can take advantage of both MPI and OpenMP parallelization. The ``plane-wave'', ``linear-algebra'' and ``task-group'' parallelization levels are implemented.