Running on Clusters

Job scripts and practical tips for running ALF on HPC systems. Example scripts are provided in Scripts_and_Parameters_files/.

General Advice¶

• ALF does not profit from hyper-threading. Set --ntasks-per-core=1 or equivalent.

• MPI parallelizes over bins. Each MPI rank runs an independent Markov chain. Use as many MPI ranks as bins (NBin), not more.

• OpenMP is enabled by default for GNU and Intel builds. Set OMP_NUM_THREADS (or --cpus-per-task in SLURM) to control threads per rank.

• Thread pinning matters. Intel MPI benefits from pinning settings (see examples below). For OpenMPI, use --bind-to core.

• Restarts: Use out_to_in.sh to rename confout_* → confin_* before resubmitting. ALF detects confin_* and continues from the saved configuration.

• Tempering runs use out_to_in_temper.sh which loops over Temp_*/ subdirectories.

Cluster-Specific Recipes¶

Fritz (NHR@FAU)¶

#!/bin/bash -l
#SBATCH --partition=<PARTITION>
#SBATCH --nodes=<Nnodes>
#SBATCH --ntasks-per-node=<NtaskPnode>
#SBATCH --cpus-per-task=<Nthreads>
#SBATCH --time=24:00:00
#SBATCH --export=NONE

unset SLURM_EXPORT_ENV
module load intel intelmpi mkl

export OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK
export KMP_AFFINITY=granularity=fine,compact
export I_MPI_PIN_CELL=core
export I_MPI_PIN_DOMAIN=auto:cache
export I_MPI_PIN_ORDER=scatter

bash ./out_to_in.sh
srun ./ALF.out

Configure with: source configure.sh FRITZ MPI HDF5

JURECA (JSC)¶

#!/bin/bash -x
#SBATCH --partition=batch
#SBATCH --nodes=<Nnodes>
#SBATCH --ntasks-per-node=<NtaskPnode>
#SBATCH --cpus-per-task=<Nthreads>
#SBATCH --time=24:00:00

module load Intel IntelMPI imkl

export OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK
export KMP_AFFINITY=granularity=fine,compact
export I_MPI_PIN_CELL=core
export I_MPI_PIN_DOMAIN=auto:cache3
export I_MPI_PIN_ORDER=scatter

./out_to_in.sh >/dev/null 2>&1
srun ./ALF.out

24 cores per node. Useful thread counts: 1, 2, 4, 6, 12.

Configure with: source configure.sh JUWELS MPI HDF5 (loads modules automatically).

SuperMUC-NG (LRZ)¶

#!/bin/bash
#SBATCH --partition=general
#SBATCH --nodes=<Nnodes>
#SBATCH --ntasks-per-node=<NtaskPnode>
#SBATCH --ntasks-per-core=1
#SBATCH --cpus-per-task=<Nthreads>
#SBATCH --time=24:00:00
#SBATCH --account=<projectID>

module load slurm_setup
module load hdf5/1.10.7-intel21

export OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK
export KMP_AFFINITY=granularity=fine,compact
export I_MPI_PIN_CELL=core
export I_MPI_PIN_DOMAIN=auto:cache3
export I_MPI_PIN_ORDER=scatter
unset FORT_BLOCKSIZE

bash ./out_to_in.sh
mpiexec -n $SLURM_NTASKS ./ALF.out

48 cores per node. Useful thread counts: 1, 2, 4, 6, 12, 24.

Configure with: source configure.sh SuperMUC-NG MPI (loads modules and HDF5 automatically).

Batch Job Chains¶

ALF provides Start_chain.c for submitting parameter scans. It reads a Sims file where each row defines a set of parameter substitutions, then for each row:

1. Creates a run directory

2. Copies parameters and seeds from Start/

3. Substitutes placeholder variables in parameters and the job script

4. Submits with sbatch

This is useful for systematic scans over coupling constants, temperatures, or lattice sizes.

Adapting for Your Cluster¶

To adapt the provided scripts:

1. Copy the closest existing job file from Scripts_and_Parameters_files/

2. Update the module load lines for your environment

3. Set the correct partition, account, and time limits

4. Adjust --ntasks-per-node and --cpus-per-task for your hardware

5. If using Intel MPI, keep the pinning variables. For OpenMPI, use --bind-to core --map-by slot

If your cluster is not yet listed in configure.sh, you have two options:

• Quick start: Use one of the generic compiler entries (GNU or Intel) and load modules manually before sourcing configure.sh.

• Permanent setup: Add a custom MACHINE block to configure.sh. Search for an existing machine (e.g., FRITZ) and duplicate its block, then adjust the module loads, compiler paths, and library flags for your environment. This way you can simply run source configure.sh MYCLUSTER MPI HDF5 and the correct environment is set up automatically.