add CP2K launch command to hortense config

molmod · Jun 12, 2024 · aa0c9ac · aa0c9ac
1 parent 4d446da
commit aa0c9ac
Showing 1 changed file with 2 additions and 0 deletions.
diff --git a/configs/hortense.yaml b/configs/hortense.yaml
@@ -1,4 +1,5 @@
 ---
+default_threads: 8
 ModelEvaluation:
  cores_per_worker: 12
  gpu: True
@@ -26,6 +27,7 @@ ModelTraining:
 CP2K:
  cores_per_worker: 64
  max_evaluation_time: 30
+ launch_command: 'apptainer exec -e --no-init oras://ghcr.io/molmod/cp2k:2023.2 /opt/entry.sh mpirun -np 32 --bind-to core --map-by core -x OMP_NUM_THREADS=1 cp2k.psmp -i cp2k.inp'
  slurm:
  partition: "cpu_rome"
  account: "starting_2024_030"