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.