2. Execution on the ThetaGPU supercomputer (with Ray)#

In this tutorial we are going to learn how to use DeepHyper on the ThetaGPU supercomputer at the ALCF using Ray. ThetaGPU is a 3.9 petaflops system based on NVIDIA DGX A100.

2.1. Submission Script#

This section of the tutorial will show you how to submit script to the COBALT scheduler of ThetaGPU. To execute DeepHyper on ThetaGPU with a submission script it is required to:

  1. Define a Bash script to initialize the environment (e.g., load a module, activate a conda environment).

  2. Define a script composed of 3 steps: (1) launch a Ray cluster on available ressources, (2) execute a Python application which connects to the Ray cluster, and (3) stop the Ray cluster.

Start by creating a script named activate-dhenv.sh to initialize your environment. It will be used to initialize each used compute node. Replace the $CONDA_ENV_PATH by your personnal conda installation (e.g., it can be replaced by base if no virtual environment is used):

file: activate-dhenv.sh#

# Necessary for Bash shells
. /etc/profile

# Tensorflow optimized for A100 with CUDA 11
module load conda/2022-07-01

# Activate conda env
conda activate $CONDA_ENV_PATH


This activate-dhenv script can be very useful to tailor the execution’s environment to your needs. Here are a few tips that can be useful:

  • To activate XLA optimized compilation add export TF_XLA_FLAGS=--tf_xla_enable_xla_devices

  • To change the log level of Tensorflow add export TF_CPP_MIN_LOG_LEVEL=3

Then create a new file named job-deephyper.sh and make it executable. It will correspond to your submission script.

$ touch job-deephyper.sh && chmod +x job-deephyper.sh

Add the following content:

file: job-deephyper.sh#
#COBALT -q full-node
#COBALT -n 2
#COBALT -t 20
#COBALT --attrs filesystems=home,grand,eagle,theta-fs0

# User Configuration

# Initialization of environment

# Getting the node names
mapfile -t nodes_array -d '\n' < $COBALT_NODEFILE

head_node_ip=$(dig $head_node a +short | awk 'FNR==2')

# Starting the Ray Head Node
export ip_head
echo "IP Head: $ip_head"

echo "Starting HEAD at $head_node"
ssh -tt $head_node_ip "source $INIT_SCRIPT; cd $EXP_DIR; \
    ray start --head --node-ip-address=$head_node_ip --port=$port \
    --num-cpus $CPUS_PER_NODE --num-gpus $GPUS_PER_NODE --block" &

# Optional, though may be useful in certain versions of Ray < 1.0.
sleep 10

# Number of nodes other than the head node
nodes_num=$((${#nodes_array[*]} - 1))
echo "$nodes_num nodes"

for ((i = 1; i <= nodes_num; i++)); do
    node_i_ip=$(dig $node_i a +short | awk 'FNR==1')
    echo "Starting WORKER $i at $node_i with ip=$node_i_ip"
    ssh -tt $node_i_ip "source $INIT_SCRIPT; cd $EXP_DIR; \
        ray start --address $ip_head \
        --num-cpus $CPUS_PER_NODE --num-gpus $GPUS_PER_NODE --block" &
    sleep 5

# Check the status of the Ray cluster
ssh -tt $head_node_ip "source $INIT_SCRIPT && ray status"

# Run the search
ssh -tt $head_node_ip "source $INIT_SCRIPT && cd $EXP_DIR && python myscript.py"

# Stop de Ray cluster
ssh -tt $head_node_ip "source $INIT_SCRIPT && ray stop"


About the COBALT directives :

#COBALT -q full-node

The queue your job will be submitted to. For ThetaGPU it can either be single-gpu, full-node, or bigmem ; you can find here the specificities of these queues.

#COBALT -n 2

The number of nodes your job will be submitted to.

#COBALT -t 20

The duration of the job submission, in minutes.


Your current project, e-g #COBALT -A datascience:

#COBALT --attrs filesystems=home,grand,eagle,theta-fs0

The filesystems your application should have access to, DeepHyper only requires home and theta-fs0, and it is unnecessary to let in this list a filesystem your application (and DeepHyper) doesn’t need.

Adapt the executed Python application depending on your needs. Here is an application example of CBO using the ray evaluator:

file: myscript.py#
import pathlib
import os

os.environ["TF_CPP_MIN_LOG_LEVEL"] = "3"

import numpy as np

from deephyper.evaluator import Evaluator
from deephyper.search.hps import CBO
from deephyper.evaluator.callback import ProfilingCallback

from deephyper.problem import HpProblem

hp_problem = HpProblem()
hp_problem.add_hyperparameter((-10.0, 10.0), "x")

def run(config):
    return - config["x"]**2

timeout = 10
search_log_dir = "search_log/"
pathlib.Path(search_log_dir).mkdir(parents=False, exist_ok=True)

# Evaluator creation
print("Creation of the Evaluator...")
evaluator = Evaluator.create(
        "adress": "auto",
        "num_gpus_per_task": 1,
print(f"Creation of the Evaluator done with {evaluator.num_workers} worker(s)")

# Search creation
print("Creation of the search instance...")
search = CBO(
print("Creation of the search done")

# Search execution
print("Starting the search...")
results = search.search(timeout=timeout)
print("Search is done")

results.to_csv(os.path.join(search_log_dir, f"results.csv"))

Finally, submit the script using:

qsub-gpu job-deephyper.sh


The ssh -tt $head_node_ip "source $INIT_SCRIPT && ray status" command is used to check the good initialization of the Ray cluster. Once the job starts running, check the *.output file and verify that the number of detected GPUs is correct.