diff --git a/configs/hortense.yaml b/configs/hortense.yaml index ea14429..d6af2b7 100644 --- a/configs/hortense.yaml +++ b/configs/hortense.yaml @@ -33,7 +33,7 @@ CP2K: 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" + account: "starting_2024_079" nodes_per_block: 1 cores_per_node: 64 max_blocks: 50 diff --git a/examples/submit.sh b/examples/submit.sh index 1ccf96a..81e23ea 100644 --- a/examples/submit.sh +++ b/examples/submit.sh @@ -11,7 +11,7 @@ files=( "alanine_replica_exchange.py" ) -curl -O https://raw.githubusercontent.com/molmod/psiflow/ipi/configs/lumi.yaml +curl -O https://raw.githubusercontent.com/molmod/psiflow/main/configs/lumi.yaml run_dir=$(pwd)/run_examples mkdir $run_dir && cp lumi.yaml $run_dir && cd $run_dir @@ -37,10 +37,10 @@ do #SBATCH -o output.txt -curl -LJO https://github.com/molmod/psiflow/archive/ipi.zip -unzip -j psiflow-ipi.zip "psiflow-ipi/examples/data/*" -d data +curl -LJO https://github.com/molmod/psiflow/archive/main.zip +unzip -j psiflow-main.zip "psiflow-main/examples/data/*" -d data -curl -O https://raw.githubusercontent.com/molmod/psiflow/ipi/examples/$filename +curl -O https://raw.githubusercontent.com/molmod/psiflow/main/examples/$filename python $filename lumi.yaml EOF