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 is an example job running on 1 core and 1GB of memory:
#!/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 examples showing how to run interactive commands from the RMCProfile suite:
$ qlogin
$ module load rmcprofile
$ rmcprofile example_project
> atomeye example.cfg