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--- calcoloscientifico:userguide:schrodinger [31/08/2024 15:57] – eliminata - modifica esterna (Data sconosciuta) 127.0.0.1
+++ calcoloscientifico:userguide:schrodinger [02/09/2024 18:41] (versione attuale) – fabio.spataro
@@ Linea 1: / Linea 1: @@
+==== Schrodinger ====
+<note>
+The environment variable ''SCHRODINGER_TMPDIR'' is set by ''schrodinger'' module.
+</note>
+=== Job Desmond GPU ===
+Example script ''desmond-md-gpu.sh'' to launch Desmond multisim on 1 node, 1 core, 1 GPU:
+<code bash desmond-md-gpu.sh>
+#!/bin/bash --login
+#SBATCH --job-name=desmond_md_gpu
+#SBATCH --output=%x.o%j
+#SBATCH --error=%x.e%j
+#SBATCH --nodes=1
+#SBATCH --ntasks-per-node=1
+#SBATCH --gres=gpu:1
+#SBATCH --time=0-24:00:00
+#SBATCH --mem=10G
+#SBATCH --partition=gpu
+#SBATCH --qos=gpu
+#
+# Charge resources to account
+#SBATCH --account=<account>
+shopt -q login_shell || exit 1
+test -n "$SLURM_NODELIST" || exit 1
+module load cuda
+module load schrodinger
+cd "$SLURM_SUBMIT_DIR"
+multisim \
+    -WAIT \
+    -JOBNAME "$SLURM_JOB_NAME" \
+    -m "${SLURM_JOB_NAME}.msj" \
+    -c "${SLURM_JOB_NAME}.cfg" \
+    "${SLURM_JOB_NAME}.cms" \
+    -o "${SLURM_JOB_NAME}-out.cms" \
+    -maxjob $SLURM_NTASKS_PER_NODE \
+    -cpu $SLURM_NTASKS_PER_NODE \
+    -set stage[1].set_family.md.jlaunch_opt=[-gpu]
+</code>
+Submit:
+<code>
+sbatch desmond-md-gpu.sh
+</code>