XCrySDen []

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==== XCrySDen ====

[[http://www.xcrysden.org|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. 

=== Interactive Job XCrySDen ===

Open an X11 connection to the login machine:

<code>
ssh -X name.surname@login.hpc.unipr.it
</code>

Alternatively, connect to the [[calcoloscientifico:userguide:gui|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:

<code>
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
</code>

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

<code>
module load apptainer xcrysden
xcrysden
</code>