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RMCProfile

RMCProfile (Reverse Monte Carlo) determines the local structure of crystalline materials while still being capable of analysing disordered systems.

RMCProfile is available as a module on Apocrita.

Usage

To run the latest installed version of RMCProfile, simply load the rmcprofile module:

module load rmcprofile

For full usage documentation, see the user manual.

Example job

Run inside an interactive UGE job

Please run all RMCProfile commands inside an interactive job. To launch an interactive job with an X-Window, run qsh -V.

Serial job

Here are commands showing how to run example commands from the RMCProfile suite.

qsh -V
module load rmcprofile
rmcprofile example_project
atomeye example.cfg

References