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Artifact for "EnzymeMLIR: Combining Domain-Specific Optimizations With Fast Differentiation" (PPoPP '27)

This repository contains the artifact for the paper:

"EnzymeMLIR: Combining Domain-Specific Optimizations With Fast Differentiation"
ACM SIGPLAN Symposium on Principles and Practice of Parallel Programming (PPoPP '27)

Artifact DOI: DOI

The paper introduces EnzymeMLIR, an MLIR-based compiler for automatic differentiation. By operating across different levels of abstraction, including structured/parallel control flow, tensor arithmetic, and more, EnzymeMLIR combines with both existing and user-defined optimizations, resulting in superior performance. This workflow also enables the ability for custom differentiation-specific transformations that otherwise would have been infeasible. This repository contains instructions and artifacts for the core evaluations of our paper. Notably, here we provide builds linking EnzymeMLIR into C++ (via Reactant/Polygeist), Julia (via Reactant.jl) and Python (via JAX). We compare performance of both the impact of MLIR-level optimizations on differentiation, as well as overall performace against existing tools. Overall we have five key benchmarks: LBM (CUDA C++), RSBench (CUDA C++), Oceananigans (Julia on CPU), JAXMD (JAX CUDA), and legoESM (JAX CUDA). Both runtime and memory usage are compared, potentially across different sized inputs/iterations, and optimization configurations. The CUDA benchmarks were original run on an NVIDIA 5090 and the CPU benchmarks were run on an NVIDIA Grace CPU, though similarly specified NVIDIA GPUs or X86 CPUs (from any vendor) should suffice, with potential hardware-specific performance differences. All software needed is available in a docker container built and deployed within the artifact repository (though can also be built by end users, if they prefer).


1. Overview & Checked-In Reference Results

EnzymeMLIR is an automatic differentiation (AD) framework integrated directly into the MLIR compiler infrastructure. It generates forward- and reverse-mode derivatives while enabling AD to interleave with high-level domain-specific and AD-specific compiler optimizations (including tensor algebra transformations, polyhedral atomic strength reduction and pipelining, loop-aware caching, region-aware mincut tape minimization, and periodic/binomial checkpointing).

The repository includes the following reference measurements and figures for the AE paper under results/ and Oceananigans/data/vista_2026-11/:

Benchmark Suite Paper Section / Figure / Table Checked-In Reference Data & Figures Plotting / Formatting Script
Parboil LBM (lbm/cpp/, lbm/futhark/) Sec. 4.3, 5.1–5.2; Fig. 6; Tables 3–4 results/cpp_results.py
results/lbm_benchmark.pdf
lbm/cpp/plot_lbm_benchmark_results.jl
RSBench (rsbench/cpp/, rsbench/futhark/) Sec. 5.3 results/cpp_results.py rsbench/cpp/run_timings.sh
Oceananigans.jl (Oceananigans/) Sec. 6.1; Table 2 Oceananigans/data/vista_2026-11/ Oceananigans/bench/make_table.jl
JAX-MD (jax/jaxmd/) Sec. 6.3; Fig. 9 results/results_JAXMD.json
results/plot-jaxmd.ipynb
results/plot-jaxmd.ipynb
legoESM MPAS-4DVar (jax/legoESM-MPAS-4DVar/) Sec. 6.2; Fig. 8 results/mpas4dvar_binomial_sweep.csv
results/mpas4dvar_binomial_sweep.pdf
jax/legoESM-MPAS-4DVar/plot_binomial_sweep.jl

2. Hardware and Software Dependencies

A. GPU Benchmarks (LBM, RSBench, JAX-MD, and legoESM MPAS-4DVar)

We assume the target machine has a functional NVIDIA GPU driver installation with CUDA 12.9+ and the NVIDIA Container Toolkit.

Component Minimum Recommended Paper Evaluation Setup
CPU 6 cores (x86_64) 32 cores (x86_64) 96-core AMD Ryzen Threadripper PRO 7995WX
GPU NVIDIA GPU (CUDA 12.9+) NVIDIA GPU with 24+ GiB VRAM (CUDA 12.9+) NVIDIA GeForce RTX 5090 (32 GiB VRAM)
RAM 32 GiB 128 GiB 512 GiB
Storage 30 GiB 60 GiB NVMe SSD
OS Linux (Ubuntu 22.04+) Ubuntu 24.04 LTS Ubuntu 24.04.4 LTS

B. CPU Benchmark (Oceananigans.jl)

Component Minimum Recommended Paper Evaluation Setup
CPU 8 cores; x86_64 for the container, x86_64 or aarch64 natively 32+ cores NVIDIA Grace CPU Superchip (2× 72-core Arm Neoverse V2, TACC Vista gg node); each benchmark pinned to a single core
GPU None (CPU execution) None (CPU execution) None (CPU-only node)
RAM 32 GiB (smoke / quick presets) 192 GiB+ (full preset up to $N=256$) 237 GiB LPDDR5X
Storage 30 GiB 60 GiB NVMe SSD
OS Linux (container); Linux or macOS (native) Linux Linux (TACC Vista)

The container image is built for x86_64. On aarch64 machines, including NVIDIA Grace (the paper's hardware) and Apple silicon, run the benchmark natively with Julia 1.12 instead, as described in Oceananigans/README.md. FLOP counts (Table 2) need Linux on NVIDIA Grace (Arm Neoverse V2) CPUs, so they can only be reproduced natively; runtime and memory can be measured on any machine.


3. Getting Started

Step 0: Install NVIDIA Container Toolkit

The toolkit is needed only for the GPU benchmarks; for the CPU-only Oceananigans benchmark, skip this step.

On Ubuntu, the NVIDIA Container Toolkit can be installed as follows:

curl -fsSL https://nvidia.github.io/libnvidia-container/gpgkey | sudo gpg --dearmor -o /usr/share/keyrings/nvidia-container-toolkit-keyring.gpg \
   && curl -s -L https://nvidia.github.io/libnvidia-container/stable/deb/nvidia-container-toolkit.list | \
   sed 's#deb https://#deb [signed-by=/usr/share/keyrings/nvidia-container-toolkit-keyring.gpg] https://#g' | \
   sudo tee /etc/apt/sources.list.d/nvidia-container-toolkit.list
sudo apt-get update
export NVIDIA_CONTAINER_TOOLKIT_VERSION=1.20.1-1
sudo apt-get install -y \
   nvidia-container-toolkit=${NVIDIA_CONTAINER_TOOLKIT_VERSION} \
   nvidia-container-toolkit-base=${NVIDIA_CONTAINER_TOOLKIT_VERSION} \
   libnvidia-container-tools=${NVIDIA_CONTAINER_TOOLKIT_VERSION} \
   libnvidia-container1=${NVIDIA_CONTAINER_TOOLKIT_VERSION}
sudo nvidia-ctk runtime configure --runtime=docker
sudo systemctl restart docker

For other Linux distributions, see Installing the NVIDIA Container Toolkit.

Step 1: Pull (or Build) the Container Image

The prebuilt artifact container is hosted on GitHub Container Registry:

docker pull ghcr.io/enzymead/enzymemlir-ppopp27:latest

(Alternatively, to build the image locally from docker/Dockerfile: docker build -t ghcr.io/enzymead/enzymemlir-ppopp27:latest -f docker/Dockerfile .)

The container includes:

  • Clang 18 + MLIR (/home/evaluator/llvm-project/build/bin/clang++)
  • Enzyme LLVM Plugin (/home/evaluator/Enzyme/build/Enzyme/ClangEnzyme-24.so)
  • EnzymeMLIR C++ Frontend & Raising Plugins (/home/evaluator/Reactant/build/Enzyme/libClangReactant-24.so, /home/evaluator/Enzyme-JAX/bazel-bin/libRaise.so)
  • JAX 0.10.0 (CUDA 12) + Enzyme-JAX (enzyme-ad) installed in /home/evaluator/eval-env
  • NVIDIA Nsight Systems (/usr/local/cuda-12.9/bin/nsys, used for device memory profiling in LBM)
  • Julia 1.12.7 (/usr/local/bin/julia) with precompiled packages in /opt/julia_project and /opt/julia_depot

Step 2: Launch the Container & Verify the Installation (~5 minutes)

From the root of the artifact directory (if cloning from Git rather than extracting the artifact .zip, ensure submodules are initialized via git submodule update --init --recursive), launch the container interactively with GPU access:

docker run -it --rm --gpus all \
  -v "$(pwd)":/workspaces/EnzymeMLIR-PPoPP27 \
  -w /workspaces/EnzymeMLIR-PPoPP27 \
  ghcr.io/enzymead/enzymemlir-ppopp27:latest bash

For the CPU-only Oceananigans benchmark, no GPU or NVIDIA Container Toolkit is needed: launch the same container without --gpus all (on an x86_64 machine):

docker run -it --rm \
  -v "$(pwd)":/workspaces/EnzymeMLIR-PPoPP27 \
  -w /workspaces/EnzymeMLIR-PPoPP27 \
  ghcr.io/enzymead/enzymemlir-ppopp27:latest bash

Inside the container, verify all toolchains:

# 1. Verify Clang & MLIR build
/home/evaluator/llvm-project/build/bin/clang++ --version

# Expected output:
#   clang version 24.0.0git
#   Target: x86_64-unknown-linux-gnu
#   Thread model: posix
#   InstalledDir: /home/evaluator/llvm-project/build/bin

# 2. Verify Futhark compiler
./futhark-nightly-linux-x86_64/bin/futhark --version

# Expected output:
#   Futhark 0.29.0 (prerelease - include info below when reporting bugs).
#   git: 5eb30afc3b28c9acc6c344753483152ffcc87adc
#   ...

# 3. Verify Julia environment
julia --project=/opt/julia_project -e 'using InteractiveUtils; versioninfo()'

# Expected output:
#   Julia Version 1.12.7
#   Commit 6d172b025e4 (2026-08-15 08:05 UTC)
#   ...

# 4. Verify JAX & GPU availability
/home/evaluator/eval-env/bin/python3 -c "import jax; print('JAX devices:', jax.devices())"

# Expected output:
#   JAX devices: [CudaDevice(id=0)]

(Check 4 needs a GPU; on a CPU-only machine, skip it. Check 3 is the one the Oceananigans benchmark needs.)


4. Step-by-Step Instructions

All commands in this section are executed inside the Docker container starting from /workspaces/EnzymeMLIR-PPoPP27.

A. C++ and Futhark GPU Benchmarks: RSBench (rsbench/) and LBM (lbm/)

Reference 12-repetition raw runtime arrays are checked into results/cpp_results.py, and the LBM runtime and peak memory scaling plot (Figure 6; data in Tables 3–4) is checked into results/lbm_benchmark.pdf.

You can run each benchmark suite via its top-level runner script:

bash lbm/run_benchmarks.sh
bash rsbench/run_benchmarks.sh

These scripts detect the GPU compute capability (SM_VERSION), build and benchmark both C++ (EnzymeMLIR and EnzymeLLVM) and Futhark (CUDA) implementations, and write summary tables to lbm/{cpp,futhark}/timings/ and rsbench/{cpp,futhark}/timings/.

Alternatively, run each implementation individually:

1. RSBench (rsbench/cpp/ and rsbench/futhark/, Section 5.3)

# C++ (EnzymeMLIR and EnzymeLLVM, 10,200 lookups, 12 repetitions):
cd /workspaces/EnzymeMLIR-PPoPP27/rsbench/cpp
./run_timings.sh 10200 12
cat timings/summary_10200.txt

# Futhark (CUDA reverse-mode AD on data/smaller.in.gz, 12 repetitions):
cd /workspaces/EnzymeMLIR-PPoPP27/rsbench/futhark
../../futhark-nightly-linux-x86_64/bin/futhark bench --backend=cuda -r 12 rsbench.fut

2. Parboil LBM (lbm/cpp/ and lbm/futhark/, Sections 4.3 & 5.1–5.2, Figure 6, Tables 3–4)

# C++ at 100 steps (EnzymeMLIR, EnzymeLLVM, Binomial b in {4, 16} with/without mincut,
# and EnzymeMLIR with atomics; 12 repetitions + Nsight Systems peak device memory):
cd /workspaces/EnzymeMLIR-PPoPP27/lbm/cpp
./run_timings.sh 100 12
cat timings/summary_100.txt

# Full C++ step-count sweep (25, 50, 100, 200, 400, 800, 1200 steps):
make run

# Regenerate Figure 6 into lbm/cpp/timings/lbm_benchmark.pdf from summary_*.txt:
julia plot_lbm_benchmark_results.jl

# Futhark (CUDA reverse-mode AD, 100 steps on data/120_120_150_ldc.in.gz, 12 repetitions):
cd /workspaces/EnzymeMLIR-PPoPP27/lbm/futhark
../../futhark-nightly-linux-x86_64/bin/futhark bench --backend=cuda -r 12 lbm.fut

Ablation tests. Section 4.3 describes an ablation study done on LBM comparing variants of EnzymeMLIR with and without polyhedral atomic removal. This speedup can be verified by comparing the LBM runtimes of variants EnzymeMLIR (mincut) and EnzymeMLIR (with atomics). The sole difference between the two is that the former includes atomic removal while the latter does not, leading to approximately a 1.8x speedup from removing atomics.

Section 5.3 describes an ablation of RSBench that compares the impact of a loop-invariant cache optimization on both EnzymeMLIR and EnzymeLLVM. Variants Enzyme{MLIR,LLVM} include this optimization while variants Enzyme{MLIR,LLVM} (no lic) do not. EnzymeMLIR should show approximately a 60x speedup over EnzymeMLIR (no lic), while EnzymeLLVM should show a 2.2x speedup over EnzymeLLVM (no lic).


B. Julia Oceananigans Benchmarks (Oceananigans/, Section 6.1, Table 2)

Reference measurements collected on TACC Vista (Grace CPU) are checked into Oceananigans/data/vista_2026-11/ (including table.tex and table.csv).

The commands below run inside the container started in Step 2 (with or without --gpus all); /opt/julia_project exists only there. To run natively instead, on any machine with Julia 1.12 (including aarch64 machines such as NVIDIA Grace and Apple silicon, and required for FLOP counts), follow Oceananigans/README.md: it uses the same commands with --project=provenance/julia_env, the exact package environment of the reference runs.

1. Formatting Table 2 from Checked-In Data (Inside Container)

cd /workspaces/EnzymeMLIR-PPoPP27/Oceananigans
julia --project=/opt/julia_project bench/make_table.jl --out data/vista_2026-11 --ci --flops --delta

2. Running the Benchmark Suite Inside the Container

cd /workspaces/EnzymeMLIR-PPoPP27/Oceananigans

# 1. Forward consistency check (CPU):
REACTANT_BACKEND=cpu julia --project=/opt/julia_project bench/forward_consistency.jl 1 --reactant-init

# 2. Smoke test preset (reactant_full + enzyme_naive at N = 4, 2 measured repeats):
julia --project=/opt/julia_project bench/run_cases.jl \
  --out results/smoke --configs reactant_full,enzyme_naive --nsteps 4 \
  --timeout 3600 --core 0 --perf off --skip-existing -- --save-gradients --repeats 2
julia --project=/opt/julia_project bench/make_table.jl --out results/smoke --ci --delta
julia --project=/opt/julia_project bench/check_gradients.jl --out results/smoke

# 3. Quick preset (all 9 Table 2 configs at N = 4, 8):
julia --project=/opt/julia_project bench/run_cases.jl \
  --out results/quick --configs table --nsteps 4,8 \
  --timeout 14400 --core 0 --perf off --skip-existing -- --save-gradients
julia --project=/opt/julia_project bench/make_table.jl --out results/quick --ci --delta

# 4. Full Table 2 sweep (all 9 configs across N = 4, 8, 16, 32, 64, 128, 256):
julia --project=/opt/julia_project bench/run_cases.jl \
  --out results/full --configs table --nsteps 4,8,16,32,64,128,256 \
  --timeout 172800 --core 0 --perf off --skip-existing -- --save-gradients
julia --project=/opt/julia_project bench/make_table.jl --out results/full --ci --delta

(Note: Oceananigans/run.sh is an alternative host-side wrapper script that invokes docker run itself. If running directly from the host shell outside Docker, you can run cd Oceananigans && ./run.sh run smoke|quick|full and ./run.sh report results/<preset>.)


C. JAX GPU Workloads: JAX-MD and legoESM MPAS-4DVar (jax/)

1. JAX-MD Molecular Dynamics Simulation (jax/jaxmd/, Section 6.3, Figure 9)

Reference timings and peak device memory across optimization pipelines (Jax, HLOOpt, DefOpt, IDefOpt) are checked into results/results_JAXMD.json, and the plotting notebook is in results/plot-jaxmd.ipynb.

To run the benchmark inside the container (8,000 Lennard-Jones particles, jaxmd20, under a Nose-Hoover thermostat):

cd /workspaces/EnzymeMLIR-PPoPP27
bash jax/jaxmd/run_benchmarks.sh

Or invoke main.py directly:

cd /workspaces/EnzymeMLIR-PPoPP27/jax/jaxmd
TEST_UNDECLARED_OUTPUTS_DIR=../../results /home/evaluator/eval-env/bin/python3 main.py --warmup=2 --repeat=12

Open results/plot-jaxmd.ipynb in Jupyter to regenerate Figure 9. Set source in its input-selection cell to reference for results/results_JAXMD.json or new for freshly collected results/jaxmd/results_JAXMD.json. See plotting data selection for command-line execution and output paths.

2. legoESM MPAS-4DVar Atmospheric Data Assimilation (jax/legoESM-MPAS-4DVar/, Section 6.2, Figure 8)

Computes the value and gradient of the single-observation 4D-Var cost on the legoESM MPAS primitive-equation model (icosahedral mesh, 40,962 cells, 40 levels, 6,594,882 control variables). Reference binomial checkpointing sweep measurements and the resulting plot are checked into results/mpas4dvar_binomial_sweep.csv and results/mpas4dvar_binomial_sweep.pdf.

Input Data (jax/legoESM-MPAS-4DVar/data/):

  • Included in repository: data/mpas_gen_be.{npz,json} and data/mpas_gen_be_manifest.json (background error statistics).
  • Background state (data/mpas_nmc_case_009_20170115000000.npz, 151 MB):
    • Option 1 (Generate from ERA5): Fetch the ERA5 pressure-level files for 2017-01-13 and 2017-01-14 and the January 2017 surface files from the NCAR RDA ds633.0 OSDF mirror (https://osdf-director.osg-htc.org/ncar/gdex/d633000/), then run:
      cd /workspaces/EnzymeMLIR-PPoPP27/jax/legoESM-MPAS-4DVar/legoESM
      LEGOESM_ERA5_RDA_ROOT=<era5 dir> PYTHONPATH=. /home/evaluator/eval-env/bin/python3 \
        scripts/data/generate_mpas_nmc.py --config config/4DVar_single/nmc.yaml --case-offset 8 --count 1
      cp outputs/mpas_nmc_r6_l40/samples/mpas_nmc_case_009_20170115000000.npz ../data/
    • Option 2 (Automatic synthetic state via run_benchmarks.sh): If data/mpas_nmc_case_009_20170115000000.npz is not present, jax/legoESM-MPAS-4DVar/run_benchmarks.sh automatically initializes a balanced baroclinic-wave MPAS state on the same 40,962-cell, 40-level mesh so compilation, runtime, peak GPU memory, and Enzyme-vs-JAX gradient equivalence can be evaluated without downloading ERA5.

Running Inside the Container:

cd /workspaces/EnzymeMLIR-PPoPP27

# 1. 4D-Var gradient and peak memory comparison (10 and 60 steps; writes results/mpas_4dvar/):
MPAS_MODE=comparison bash jax/legoESM-MPAS-4DVar/run_benchmarks.sh

# 2. Binomial checkpointing sweep across 10–240 steps and budgets b in {2, 4, 8, 16, n}
#    (writes results/binomial_sweep/summary.csv):
MPAS_MODE=binomial_sweep bash jax/legoESM-MPAS-4DVar/run_benchmarks.sh

# 3. Plot the newly collected sweep (Figure 8) into results/plots/mpas/new/:
PLOT_SOURCE=new julia jax/legoESM-MPAS-4DVar/plot_binomial_sweep.jl

# Plot checked-in reference data into results/plots/mpas/reference/:
PLOT_SOURCE=reference julia jax/legoESM-MPAS-4DVar/plot_binomial_sweep.jl

See jax/legoESM-MPAS-4DVar/README.md for additional options and standalone host setup via uv (./setup_env.sh).


5. Repository Structure

EnzymeMLIR-PPoPP27/
├── docker/
│   ├── Dockerfile                       # Unified container specification (Julia 1.12.7 + LLVM 18 + Enzyme + JAX 0.10.0 + Nsight)
│   ├── Project.toml                     # Precompiled Julia dependency specifications
│   └── requirements.txt                 # Python dependencies (JAX 0.10.0 CUDA 12, Jupyter, SciPy)
├── lbm/
│   ├── cpp/                             # Parboil LBM CFD C++/CUDA benchmark suite
│   │   ├── Makefile                     # Build rules and step-count sweep (`make run`)
│   │   ├── run_timings.sh               # LBM execution, timing, and Nsight Systems memory profiler
│   │   ├── peak_mem.py                  # SQLite Nsight Systems peak device allocation parser
│   │   └── plot_lbm_benchmark_results.jl # Pluto notebook generating results/lbm_benchmark.pdf
│   ├── futhark/                         # Futhark LBM reverse-mode AD benchmark (`lbm.fut`)
│   └── run_benchmarks.sh                # Orchestrated LBM C++ & Futhark runner
├── rsbench/
│   ├── cpp/                             # RSBench C++/CUDA benchmark suite
│   │   ├── Makefile                     # Build rules for EnzymeMLIR and EnzymeLLVM
│   │   └── run_timings.sh               # RSBench C++ execution and timing script
│   ├── futhark/                         # Futhark RSBench reverse-mode AD benchmark (`rsbench.fut`)
│   └── run_benchmarks.sh                # Orchestrated RSBench C++ & Futhark runner
├── futhark-nightly-linux-x86_64/        # Prebuilt Futhark compiler distribution (`bin/futhark`)
├── Oceananigans/
│   ├── bench/
│   │   ├── forward_consistency.jl       # Numerical forward-pass consistency test
│   │   ├── driver_enzyme.jl             # EnzymeLLVM benchmark driver
│   │   ├── driver_reactant.jl           # EnzymeMLIR / Reactant.jl benchmark driver
│   │   ├── run_cases.jl                 # In-container benchmark preset runner
│   │   ├── check_gradients.jl           # Cross-configuration gradient agreement verifier
│   │   └── make_table.jl                # Formats Table 2 (Markdown, LaTeX, CSV) from JSON results
│   ├── data/vista_2026-11/              # Pre-recorded Table 2 measurements from Grace CPUs at TACC
│   └── run.sh                           # Host-side Docker wrapper for Table 2 sweeps and reporting
├── jax/
│   ├── jaxmd/                           # JAX-MD Lennard-Jones molecular dynamics
│   │   ├── main.py                      # JAX-MD benchmark script
│   │   ├── test_utils.py                # Enzyme-JAX pass pipeline harness and JSON exporter
│   │   ├── xprof_utils.py               # XProf step-time and peak device memory profiler
│   │   └── run_benchmarks.sh            # Orchestrated JAX-MD runner
│   └── legoESM-MPAS-4DVar/              # MPAS atmospheric 4D-Var data assimilation
│       ├── README.md                    # Detailed MPAS 4D-Var setup, ERA5 data generation, and flags
│       ├── setup_env.sh                 # Standalone host uv setup (.venv with legoESM, JAX 0.10.0, Enzyme-JAX)
│       ├── enzyme_4dvar_grad.py         # 4D-Var value-and-gradient driver (JAX vs EnzymeMLIR)
│       ├── run_comparison.sh            # 4D-Var gradient and peak memory comparison
│       ├── run_binomial_sweep.sh        # Step-count and binomial budget sweep
│       ├── plot_binomial_sweep.jl       # Plot reference or new sweep data into results/plots/mpas/
│       └── run_benchmarks.sh            # Orchestrated legoESM MPAS-4DVar runner
└── results/
    ├── cpp_results.py                   # Recorded 12-run raw timings for LBM and RSBench
    ├── lbm_benchmark.pdf                # LBM runtime and peak memory scaling figure (Figure 6)
    ├── results_JAXMD.json               # Recorded JAX-MD timings and peak memory across pass pipelines
    ├── plot-jaxmd.ipynb                 # Notebook plotting JAX-MD runtime and memory usage (Figure 9)
    ├── mpas4dvar_binomial_sweep.csv     # Recorded legoESM MPAS 4D-Var binomial sweep data
    └── mpas4dvar_binomial_sweep.pdf     # legoESM MPAS 4D-Var runtime and peak memory figure (Figure 8)

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