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--- calcoloscientifico:userguide:iqmol [24/05/2023 18:05] – fabio.spataro
+++ calcoloscientifico:userguide:iqmol [24/05/2023 18:28] (versione attuale) – fabio.spataro
@@ Linea 9: / Linea 9: @@
 After a X11 connection to the login machine:
-<code bash>
+<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 bash>
+<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>
 Once you have accessed the required resources with srun, run the commands:
-<code bash>
+<code>
-module load apptainer iqmol
+module load apptainer/1.1 iqmol
 apptainer run "$CONTAINER"
 </code>