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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.

Special node type required

Because of the way the pre-built package was compiled, RMCProfile will only run on the dn, sm and sdv nodes; Other node types yield an illegal instruction error. To specify a specific node type, pass the -l node_type=<node> variable.

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 on an sdv node:

qsh -V -l node_type=sdv
module load rmcprofile
rmcprofile example_project
atomeye example.cfg

References