Differenze

Queste sono le differenze tra la revisione selezionata e la versione attuale della pagina.

--- calcoloscientifico:userguide:iqmol [24/05/2023 16:43] – creata federico.prost
+++ calcoloscientifico:userguide:iqmol [24/05/2023 18:28] (versione attuale) – fabio.spataro
@@ Linea 5: / Linea 5: @@
 Qmol is a free open-source molecular editor and visualization package. It offers a range of features including a molecular editor, surface generation (orbitals and densities) and animations (vibrational modes and reaction pathways).
-=== Interactive Job Q-Chem ===
+=== Interactive Job IQmol ===
-Example of srun command to run IQmol on 1 node of the ''cpu'' partition using 4 cores and at most 10 GB of memory:
+After a X11 connection to the login machine:
-<code bash srun-iqmol-script.sh>
+<code>
-ssh -X nome.utente@login.hpc.unipr.it
+ssh -X name.surname@login.hpc.unipr.it
+</code>
+Example of srun command to run IQmol on 1 node of the ''cpu'' partition using 4 cores and at most 10 GB of memory:
+<code>
 srun \
---job-name=iqmol \
+    --job-name=iqmol \
---nodes=1 \
+    --nodes=1 \
---ntasks-per-node=1 \
+    --ntasks-per-node=1 \
---cpus-per-task=4 \
+    --cpus-per-task=4 \
---mem=10G \
+    --mem=10G \
---partition=cpu \
+    --partition=cpu \
---qos=cpu \
+    --qos=cpu \
---time=0-01:00:00 \
+    --time=0-01:00:00 \
---pty \
+    --pty \
---x11 \
+    --x11 \
-bash
+    bash
 </code>
-Una volta avuto accesso alle risorse richieste con srun, lanciare i comandi:
+Once you have accessed the required resources with srun, run the commands:
+<code>
+module load apptainer/1.1 iqmol
-<code bash srun-iqmol-script.sh>
+apptainer run "$CONTAINER"
-module load apptainer iqmol
-$CONTAINER
 </code>