.. _chap-tutorials:

Tutorials
############
==============
Running the MD
==============

To run a molecular dynamics simulation using the *mdwc_* script the three 
input files **must** have the same name (name.in, name.files, name.md) 
for example the *testing_data/c_8_data* and *testing_data/LaMnO3_data* directories.

The *mdwc_* script runs the NPT ensemble as the default to run and NPT 
simulation just type (in a directory with name.in, name.files, name.md): 
::
	mdwc_  -name name_of_the_input_files 

In the case of the example in *testing_data/c_8_data* ::

	mdwc_  -name c_8

The system can also run an NVT ensemble with:
::
	
	mdwc_  -name name_of_the_input_files -NVT True
	
	
Finally, the system can also use run abinit with mpirum and a certain number of processors, adding the flags:
::

	-mpirum True and -np number of processor

The output of *mdwc_* is a total of abinit_steps directories in a series 
of name0, name1, name2, name3, … nameabinit_steps-1. Inside this directories, 
there is going to be the information of every abinit calculation as declared 
in the .files.

In addition there is a .mdout file in every of the output directories, 
this .mdout file has the value of the constraints, pressure and volume 
through the simulation spam covered by that abinit_step.