libEnsemble with SLURM

SLURM is a popular open-source workload manager.

libEnsemble can read SLURM node lists and partition these to workers. By default this is done by reading an environment variable.

Example SLURM submission scripts for various systems are given in the examples. Further examples are given in some of the specific platform guides (e.g., Perlmutter guide)

By default, the MPIExecutor uses mpirun as a priority over srun as it works better in some cases. If mpirun does not work well, then try telling the MPIExecutor to use srun when it is initiated in the calling script:

from libensemble.executors.mpi_executor import MPIExecutor
exctr = MPIExecutor(custom_info={"mpi_runner":"srun"})

Common Errors

SLURM systems can have various configurations which may affect what is required when assigning more than one worker to any given node.

srun: Job ****** step creation temporarily disabled, retrying (Requested nodes are busy)

You may also see: srun: Job ****** step creation still disabled, retrying (Requested nodes are busy)

It is recommended to add these to submission scripts to prevent resource conflicts:

export SLURM_EXACT=1

Alternatively, the --exact option to srun, along with other relevant options can be given on any srun lines, including the MPIExecutor submission lines via the extra_args option (from version 0.10.0, these are added automatically).

Secondly, while many configurations are possible, it is recommended to avoid using #SBATCH commands that may limit resources to srun job steps such as:

#SBATCH --ntasks-per-node=4
#SBATCH --gpus-per-task=1

Instead provide these to sub-tasks via the extra_args option to the MPIExecutor submit function.

GTL_DEBUG: [0] cudaHostRegister: no CUDA-capable device is detected

If using the environment variable MPICH_GPU_SUPPORT_ENABLED, then srun commands may expect an option for allocating GPUs (e.g., --gpus-per-task=1 would allocate one GPU to each MPI task of the MPI run). It is recommended that tasks submitted via the MPIExecutor specify this in the extra_args option to the submit function (rather than using an #SBATCH command).

If running the libEnsemble calling script with srun, then it is recommended that MPICH_GPU_SUPPORT_ENABLED is set in the user sim_f or gen_f function where GPU runs will be submitted, instead of in the batch script. For example:

os.environ["MPICH_GPU_SUPPORT_ENABLED"] = "1"

Note on Resource Binding


Update: From version 0.10.0, it is recommended that GPUs are assigned automatically by libEnsemble. See the forces_gpu tutorial as an example.

Note that the use of CUDA_VISIBLE_DEVICES and other environment variables is often a highly portable way of assigning specific GPUs to workers, and has been known to work on some systems when other methods do not. See the libEnsemble regression test for an example of setting CUDA_VISIBLE_DEVICES in the imported simulator function (CUDA_variable_resources).

On other systems, like Perlmutter, using an option such as --gpus-per-task=1 or -gres=gpu:1 in extra_args is sufficient to allow SLURM to find the free GPUs.

Note that the srun options such as:


do not necessarily provide absolute GPU slots when there are more than one concurrent job steps (sruns) running on a node. If desired, such options could be set using the worker resources module in a similar manner to how CUDA_VISIBLE_DEVICES is set in the example.

Some useful commands

Find SLURM version:

scontrol --version

Find SLURM system configuration:

scontrol show config

Find SLURM partition configuration for a partition called “gpu”:

scontrol show partition gpu