AlphaFold3/en

This article is a draft

This is not a complete article: This is a draft, a work in progress that is intended to be published into an article, which may or may not be ready for inclusion in the main wiki. It should not necessarily be considered factual or authoritative.

This page discusses how to use AlphaFold v3.0.

Source code and documentation for AlphaFold3 can be found at their GitHub page. Any publication that discloses findings arising from use of this source code or the model parameters should cite the AlphaFold3 paper.

Available versions

AlphaFold3 is available on our clusters as prebuilt Python packages (wheels). You can list available versions with avail_wheels.

[name@server ~]$ avail_wheels alphafold3

AlphaFold2 is still available. Documentation is here.

Creating a requirements file for AlphaFold3

1. Load AlphaFold3 dependencies.

[name@server ~]$ module load StdEnv/2023 hmmer/3.4 rdkit/2024.03.5 python/3.12

2. Download run script.

[name@server ~]$ wget https://raw.githubusercontent.com/google-deepmind/alphafold3/refs/heads/main/run_alphafold.py

3. Create and activate a Python virtual environment.

[name@server ~]$ virtualenv --no-download ~/alphafold3_env
[name@server ~]$ source ~/alphafold3_env/bin/activate

4. Install a specific version of AlphaFold3 and its Python dependencies.

(alphafold3_env) [name@server ~] pip install --no-index --upgrade pip
(alphafold3_env) [name@server ~] pip install --no-index alphafold3==X.Y.Z

where X.Y.Z is the exact desired version, for instance 3.0.0. You can omit to specify the version in order to install the latest one available from the wheelhouse.

5. Build data.

(alphafold3_env) [name@server ~] build_data

This will create data files inside your virtual environment.

6. Validate it.

(alphafold3_env) [name@server ~] python run_alphafold.py --help

7. Freeze the environment and requirements set.

(alphafold3_env) [name@server ~] pip freeze > ~/alphafold3-requirements.txt

8. Deactivate the environment.

(alphafold3_env) [name@server ~] deactivate

9. Clean up and remove the virtual environment.

(alphafold3_env) [name@server ~] rm -r ~/alphafold3_env

The virtual environment will be created in your job instead.

Databases

Note that AlphaFold3 requires a set of databases.

Important: The databases must live in the $SCRATCH directory.

1. Download the fetch script

[name@server ~]$ wget https://raw.githubusercontent.com/google-deepmind/alphafold3/refs/heads/main/fetch_databases.sh

2. Download the databases

[name@server ~]$ mkdir -p $SCRATCH/alphafold/dbs
[name@server ~]$ bash fetch_databases.sh $SCRATCH/alphafold/dbs

Running AlphaFold3 in Stages

Alphafold3 must be run in stages, that is:

1. Splitting the CPU-only data pipeline from model inference (which requires a GPU), to optimise cost and resource usage.
2. Caching the results of MSA/template search, then reusing the augmented JSON for multiple different inferences across seeds or across variations of other features (e.g. a ligand).

For reference on Alphafold3:

• see inputs
• see outputs
• see performance

1. Data Pipeline (CPU)

Edit the following submission script according to your needs.

File : alphafold3-data.sh

#!/bin/bash

#SBATCH --job-name=alphafold3-data
#SBATCH --account=def-someprof    # adjust this to match the accounting group you are using to submit jobs
#SBATCH --time=08:00:00           # adjust this to match the walltime of your job
#SBATCH --cpus-per-task=8         # a MAXIMUM of 8 core, AlphaFold has no benefit to use more
#SBATCH --mem=64G                 # adjust this according to the memory you need

# Load modules dependencies.
module load StdEnv/2023 hmmer/3.4 rdkit/2024.03.5 python/3.12

DOWNLOAD_DIR=$SCRATCH/alphafold/dbs    # set the appropriate path to your downloaded data
INPUT_DIR=$SCRATCH/alphafold/input     # set the appropriate path to your input data
OUTPUT_DIR=$SLURM_TMPDIR/alphafold/output   # set the appropriate path to your output data

# Generate your virtual environment in $SLURM_TMPDIR.
virtualenv --no-download $SLURM_TMPDIR/env
source $SLURM_TMPDIR/env/bin/activate

# Install AlphaFold and its dependencies.
pip install --no-index --upgrade pip
pip install --no-index --requirement ~/alphafold3-requirements.txt

# build data in $VIRTUAL_ENV
build_data

# https://github.com/google-deepmind/alphafold3/blob/main/docs/performance.md#compilation-time-workaround-with-xla-flags
export XLA_FLAGS="--xla_gpu_enable_triton_gemm=false"

# Edit with the proper arguments and run your commands.
# run_alphafold.py --help
python run_alphafold.py \
    --db_dir=$DOWNLOAD_DIR \
    --input_dir=$INPUT_DIR \
    --output_dir=$OUTPUT_DIR \
    --jax_compilation_cache_dir=$HOME/.cache \
    --nhmmer_n_cpu=$SLURM_CPUS_PER_TASK \
    --jackhmmer_n_cpu=$SLURM_CPUS_PER_TASK \
    --norun_inference  # Run data stage

# copy back
mkdir $SCRATCH/alphafold/output
cp -vr $OUTPUT_DIR $SCRATCH/alphafold/output

2. Model Inference

Edit one of the following submission script according to your needs.

CPUGPU

File : alphafold3-inference.sh

#!/bin/bash

#SBATCH --job-name=alphafold3-inference
#SBATCH --account=def-someprof    # adjust this to match the accounting group you are using to submit jobs
#SBATCH --time=08:00:00           # adjust this to match the walltime of your job
#SBATCH --cpus-per-task=16        # adjust this according to the number of core you need
#SBATCH --mem=50G                 # adjust this according to the memory you need

# Load modules dependencies.
module load StdEnv/2023 hmmer/3.4 rdkit/2024.03.5 python/3.12

DOWNLOAD_DIR=$SCRATCH/alphafold/dbs    # set the appropriate path to your downloaded data
INPUT_DIR=$SCRATCH/alphafold/input     # set the appropriate path to your input data
OUTPUT_DIR=$SCRATCH/alphafold/output   # set the appropriate path to your output data

# Generate your virtual environment in $SLURM_TMPDIR.
virtualenv --no-download $SLURM_TMPDIR/env
source $SLURM_TMPDIR/env/bin/activate

# Install AlphaFold and its dependencies.
pip install --no-index --upgrade pip
pip install --no-index --requirement ~/alphafold3-requirements.txt

# build data in $VIRTUAL_ENV
build_data

# https://github.com/google-deepmind/alphafold3/blob/main/docs/performance.md#compilation-time-workaround-with-xla-flags
export XLA_FLAGS="--xla_gpu_enable_triton_gemm=false"

# Edit with the proper arguments and run your commands.
# run_alphafold.py --help
python run_alphafold.py \
    --db_dir=$DOWNLOAD_DIR \
    --input_dir=$INPUT_DIR \
    --output_dir=$OUTPUT_DIR \
    --jax_compilation_cache_dir=$HOME/.cache \
    --norun_data_pipeline  # Run inference stage

Compatibility

Alphafold3 only support compute capability 8.0 or greater, that is A100s or greater.

File : alphafold3-inference.sh

#!/bin/bash

#SBATCH --job-name=alphafold3-inference
#SBATCH --account=def-someprof    # adjust this to match the accounting group you are using to submit jobs
#SBATCH --time=08:00:00           # adjust this to match the walltime of your job
#SBATCH --cpus-per-task=8         # a MAXIMUM of 8 core, AlphaFold has no benefit to use more
#SBATCH --gpus=a100:1             # Alphafold3 inference only runs on A100s or greater.
#SBATCH --mem=20G                 # adjust this according to the memory you need

# Load modules dependencies.
module load StdEnv/2023 hmmer/3.4 rdkit/2024.03.5 python/3.12 cuda/12 cudnn/9.2 nccl

DOWNLOAD_DIR=$SCRATCH/alphafold/dbs    # set the appropriate path to your downloaded data
INPUT_DIR=$SCRATCH/alphafold/input     # set the appropriate path to your input data
OUTPUT_DIR=$SCRATCH/alphafold/output   # set the appropriate path to your output data

# Generate your virtual environment in $SLURM_TMPDIR.
virtualenv --no-download $SLURM_TMPDIR/env
source $SLURM_TMPDIR/env/bin/activate

# Install AlphaFold and its dependencies.
pip install --no-index --upgrade pip
pip install --no-index --requirement ~/alphafold3-requirements.txt

# build data in $VIRTUAL_ENV
build_data

# https://github.com/google-deepmind/alphafold3/blob/main/docs/performance.md#compilation-time-workaround-with-xla-flags
export XLA_FLAGS="--xla_gpu_enable_triton_gemm=false"

# https://github.com/google-deepmind/alphafold3/blob/main/docs/performance.md#gpu-memory
export XLA_PYTHON_CLIENT_PREALLOCATE=true
export XLA_CLIENT_MEM_FRACTION=0.95

# Edit with the proper arguments and run your commands.
# run_alphafold.py --help
python run_alphafold.py \
    --db_dir=$DOWNLOAD_DIR \
    --input_dir=$INPUT_DIR \
    --output_dir=$OUTPUT_DIR \
    --jax_compilation_cache_dir=$HOME/.cache \
    --norun_data_pipeline  # Run inference stage

3. Job submission

Then, submit the jobs to the scheduler.

Independent jobs

[name@server ~]$ sbatch alphafold3-data.sh

Wait until it complete, then submit the second stage:

[name@server ~]$ sbatch alphafold3-inference.sh

Dependent jobs

[name@server ~]$ jid1=$(sbatch alphafold3-data.sh)
[name@server ~]$ jid2=$(sbatch --dependency=afterok:$jid1 alphafold3-inference.sh)
[name@server ~]$ sq

If the first stage fails, you will have to manually cancel the second stage:

[name@server ~]$ scancel -u $USER -n alphafold3-inference

Troubleshooting

Out of memory (GPU)

If you would like to run AlphaFold3 on inputs larger than 5,120 tokens, or on a GPU with less memory (an A100 with 40 GB of memory, for instance), you can enable unified memory

In your submission script for the inference stage, add these environment variables:

export XLA_PYTHON_CLIENT_PREALLOCATE=false
export TF_FORCE_UNIFIED_MEMORY=true
export XLA_CLIENT_MEM_FRACTION=3.2

and adjust the amount of memory allocated to your job accordingly, for instance: #SBATCH --mem=64G