TRAVIS¶
TRAVIS (TRajectory Analyzer and VISualizer) is a program package for analysing and visualising Monte Carlo and molecular dynamics trajectories.
TRAVIS is available as a module on Apocrita.
Usage¶
To run the default installed version of TRAVIS, simply load the travis
module:
module load travis
travis
To display a list of supported command line options, run travis -help or
travis -?.
Example job¶
TRAVIS is single threaded only
TRAVIS does not support multi-threading so only 1 core should be requested.
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 travis
travis -p trajec1.xyz -i input.txt