diff --git a/configs/meluxina.yaml b/configs/meluxina.yaml new file mode 100644 index 0000000..7007338 --- /dev/null +++ b/configs/meluxina.yaml @@ -0,0 +1,20 @@ +--- +container: + engine: "apptainer" + uri: "oras://ghcr.io/molmod/psiflow:3.0.2_python3.10_cuda" +ReferenceEvaluation: + max_walltime: 20 + cores_per_worker: 128 + cpu_affinity: none + SlurmProvider: + partition: "cpu" + account: "p******" + nodes_per_block: 1 + cores_per_node: 128 + init_blocks: 0 + min_blocks: 0 + max_blocks: 98 + walltime: "48:00:00" + exclusive: false + scheduler_options: "#SBATCH --qos=default\n" +...