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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 default installed version of RMCProfile, simply load the rmcprofile module:

module load rmcprofile

For full usage documentation, see the user manual.

Example job

Running inside an interactive UGE job

If you need run interactive job, please run all RMCProfile commands inside an interactive session

Serial job

Here are example job script showing how to run RMCProfile job.

#!/bin/bash
#$ -cwd
#$ -j y
#$ -pe smp 1
#$ -l h_rt=1:0:0
#$ -l h_vmem=1G

module load rmcprofile

rmcprofile INPUT_FILE

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

$ qlogin
$ module load rmcprofile
$ rmcprofile example_project
> atomeye example.cfg

References