XCrySDen

XCrySDen is a crystalline and molecular structure visualisation program aiming at display of isosurfaces and contours, which can be superimposed on crystalline structures and interactively rotated and manipulated. It runs on GNU/Linux.

Open an X11 connection to the login machine:

ssh -X name.surname@login.hpc.unipr.it

Alternatively, connect to the Graphical User Interface.

Example of srun command to run XCrySDen on 1 node of the cpu partition using 4 cores and at most 10 GB of memory:

srun \
    --job-name=xcrysden \
    --nodes=1 \
    --ntasks-per-node=1 \
    --cpus-per-task=4 \
    --mem=10G \
    --partition=cpu \
    --qos=cpu \
    --time=0-01:00:00 \
    --pty \
    --x11 \
    bash

Once you have accessed the required resources with srun, run the commands:

module load apptainer xcrysden
xcrysden