This is a short tutorial on how to connect to the HPC installations of Newcastle University from the Windows machines available

PuTTY is a so-called SSH client for Windows that allows you to establish a secure connection to remote UNIX machines, such as the HPC cluster here at Newcastle University. Look for it in the search bar and open the App.

In the `Host Name (or IP address)` field, write the following:

nconexs##@rocket.hpc.ncl.ac.uk

where `##` stands for your CONEXS id number. Make sure the `SSH` box is ticked and click `Open`. A black window (bash terminal) will open and your password will be required to finish the connecting process.

If you are familiar with UNIX/Linux style terminals, using PuTTY will be enough. If not, you might want to have a more graphical representation of your file system as well. This is possible using the Win SCP software.

WinSCP is a software that allows you to browse the file system of a remote machine graphically. It is readily installed on the available Windows machines. Look for in the search bar and open the App.

Keep the default `SFTP` file protocol and type `rocket.hpc.ncl.ac.uk` in the `Host name` field, `nconexs##` in `User name` and your password in the corrsponding file. Hit Login and browse!

In your PuTTY terminal, type the following:

cd /nobackup/nconexs##/

`cd` is the bash command allowing you to move from a directory to another. If you then type the `ls` command, the files contained in this directory will be listed.

To browse to the same file in WinSCP, use the top right field (currently displaying `nconexs##`) and first go to `/ <root>`, then `nobackup` and finally your `nconexs##` directory. You should see the same files as in the WinSCP terminal.

The `cp2k.sh` file contains a set of (machine) instructions that allows you to run a job in parallel on the HPC cluster. You can open and edit this file directly in the PuTTY terminal or through WinSCP.

cp2k.sh

#!/bin/bash

#SBATCH --ntasks=6
#SBATCH --tasks-per-node=6
#SBATCH --job-name=test

myaccount=tpcss
export SLURM_ACCOUNT=$myaccount
export SBATCH_ACCOUNT=$myaccount
export SALLOC_ACCOUNT=$myaccount
myres=1
export SLURM_RESERVATION=${myaccount}_${myres}
export SBATCH_RESERVATION=${myaccount}_${myres}
export SALLOC_RESERVATIION=${myaccount}_${myres}


module load CP2K/6.1-foss-2017b
export OMP_NUM_THREADS=1

mpirun -np $SLURM_NTASKS --bind-to core cp2k.popt /nobackup/nconexs03/test.inp > /nobackup/nconexs03/test.out

The first line of this file simply marks it as an executable. The next three lines (starting with `#SBATCH`) indicates how many CPUs will be used for this calculation and the its name. If you were to run 8 cores, the you would need to change the `ntasks` and `tasks-per-node` accordingly.

The next paragraph specifies a bunch of indications for the queue system which we do not need to understand and should not modify.