Getting Started

ToDo Tasks

If you are getting started on the cluster for the first time, carry out the following steps.
If this document hasn't been updated in a while, double-check that the paths are still correct and up-to-date (e.g. there may be a newer VASP version). and please update them as necessary.
    .1Install your own local copy of miniconda to have a dedicated Python environment by following the instructions in  🐍⁠⁠Python⁠ .
    .2Make a dedicated folder in ROSENGROUP, swapping out <NetID> for your NetID.
mkdir /scratch/gpfs/ROSENGROUP/<NetID>
    .3Change the permissions on the directory so nobody can write to it except you.
chmod 2750 /scratch/gpfs/ROSENGROUP/<NetID>
    .4Make a ~/bin folder where you can store various utility scripts like  grad2⁠ .
mkdir ~/bin
    .5Add the following to your ~/.bashrc file. This will define convenient shortcuts for $SCRATCH and $SOFTWARE. It will also set various environment and path variables for running common calculations in the group.
export SCRATCH=/scratch/gpfs/ROSENGROUP/<NetID>
export SOFTWARE=/scratch/gpfs/ROSENGROUP/software
export PATH=$PATH:~/bin

export VASP_PP_PATH=$SOFTWARE/vasp/vasp_potcars
export ASE_VASP_VDW=$SOFTWARE/vasp/vdw_kernel.bindat
export PATH=$PATH:$SOFTWARE/vasp/vasp.6.5.0/bin
export PATH=$PATH:$SOFTWARE/vtstscripts-1034
If you forget to concatenate the $PATH to your PATH variable, you'll notice that none of your Linux commands work anymore (e.g. ls, cd). You'll need to edit your ~/.bashrc if this occurs to not lose the original content in $PATH .