Optimize For Gpu
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AutoGineer summary
Written by AutoGineer from the skill’s own files, not by the author
This skill provides a systematic approach to GPU-accelerating CPU-bound scientific Python code. It emphasizes an evidence-driven workflow: profiling existing bottlenecks, selecting the appropriate library (e.g., CuPy, cuDF, cuML, cuGraph, cuCIM, or Warp), and validating performance gains through synchronized benchmarks. It guides users to maintain numerical contracts, minimize host-device data transfers, and choose the least disruptive implementation path—from backend acceleration modes to custom Numba-CUDA kernels.
What it does
- Identifies CPU-bound bottlenecks in NumPy, pandas, and scikit-learn workflows.
- Maps scientific tasks to GPU-accelerated libraries like CuPy, cuDF, and cuML.
- Provides patterns for migrating CPU code to GPU-resident execution.
- Guides the implementation of custom CUDA kernels for specialized simulation or processing.
- Ensures correctness through comparative testing and numerical tolerance validation.
- Facilitates accurate benchmarking using CUDA events and profilers.
When to use it
- When processing large datasets that exceed CPU performance limits.
- When working with compute-intensive tasks like image processing, graph analytics, or simulations.
- When the workload involves data-parallel operations suitable for NVIDIA GPU architecture.
- When you need to optimize existing Python code without rewriting the entire application.
- When you require high-performance file I/O directly into GPU memory.
Advantages
- Significant speedups for data-parallel scientific computations.
- Maintains familiar Python API patterns through library-specific drop-in replacements.
- Reduces overhead by keeping data resident on the GPU.
- Provides a clear decision framework for choosing between high-level libraries and custom kernels.
- Promotes rigorous validation to ensure GPU results match CPU expectations.
Usage examples
- “How can I speed up my pandas groupby operation on a large dataset using my NVIDIA GPU?”
- The agent will guide you to use cuDF, either by replacing the import or using the cudf.pandas accelerator mode, and explain how to benchmark the end-to-end performance.
- “I have a slow Python loop performing particle integration. Can I run this on a GPU?”
- The agent will recommend using NVIDIA Warp to JIT-compile the loop into a GPU kernel, providing a pattern for the integration function and explaining how to manage device memory.
- “My scikit-learn random forest training is too slow. What are my options?”
- The agent will suggest using cuML's RandomForestClassifier, explain the parameter matching process, and advise on how to validate the model's accuracy against the CPU version.
- “How do I profile my GPU code to ensure I am actually getting a speedup?”
- The agent will provide instructions on using CUDA events for synchronization, the cupyx.profiler for micro-benchmarking, and Nsight Systems for end-to-end timeline analysis.
Install
Download the skill as a ZIP:
https://mp-staging.autogineer.com/agent-skills/k-dense-ai/optimize-for-gpu/downloadUnzip it into the cross-client skills folder of your project:
mkdir -p .agents/skills && unzip optimize-for-gpu.zip -d .agents/skills
Documentation by K-Dense, Inc.
GPU Optimization for Python with NVIDIA
Treat GPU acceleration as an evidence-driven optimization, not an automatic rewrite. Preserve the user's numerical and algorithmic contract, measure with representative data, and keep the GPU version only when synchronized end-to-end benchmarks show a useful improvement.
Reviewed against RAPIDS 26.08, CuPy 14.2, Numba-CUDA 0.30.4, and Warp 1.17.
The references contain illustrative GPU examples: source/API review is not execution on CUDA
hardware. Validate them on the user's target GPU before reporting correctness or speedup.
Do not use a moving latest documentation page to infer compatibility with a pinned release.
When This Skill Applies
User wants to speed up numerical/scientific Python code
User is working with large arrays, matrices, or dataframes
User mentions CUDA, GPU, NVIDIA, or parallel computing
User has NumPy, pandas, SciPy, scikit-learn, NetworkX, or scipy.sparse.linalg code that processes large datasets
User needs low-level GPU primitives (sparse eigensolvers, device memory management, multi-GPU communication)
User is doing machine learning (training, inference, hyperparameter tuning, preprocessing)
User is doing graph analytics (centrality, community detection, shortest paths, PageRank, etc.)
User is doing vector search, nearest neighbor search, similarity search, or building a RAG pipeline
User has Faiss, Annoy, ScaNN, or sklearn NearestNeighbors code that could be GPU-accelerated
User wants GPU-accelerated interactive dashboards, cross-filtering, or exploratory data analysis on large datasets
User is doing geospatial analysis (point-in-polygon, spatial joins, trajectory analysis, distance calculations) with GeoPandas or shapely
User is doing image processing, computer vision, or medical imaging (filtering, segmentation, morphology, feature detection) with scikit-image or OpenCV
User is working with whole-slide images (WSI), digital pathology, microscopy, or remote sensing imagery
User is loading large binary data files into GPU memory (numpy.fromfile → cupy, or Python open() → GPU array)
User needs to read files from S3, HTTP, or WebHDFS directly into GPU memory
User mentions GPUDirect Storage (GDS) or wants to bypass CPU-memory staging for file IO
User is doing physics simulation (particles, cloth, fluids, rigid bodies) or differentiable simulation
User needs mesh operations (ray casting, closest-point queries, signed distance fields) or geometry processing on GPU
User is doing robotics (kinematics, dynamics, control) with transforms and quaternions
User has Python simulation loops that could be JIT-compiled to GPU kernels
User mentions NVIDIA Warp or wants differentiable GPU simulation integrated with PyTorch/JAX
User is doing simulations, signal processing, financial modeling, bioinformatics, physics, or any compute-intensive work
User wants to optimize existing code and GPU acceleration is the right answer
Choose the Smallest Suitable Layer
Prefer a maintained library implementation over a custom kernel:
| Existing workload | Preferred path | Use for |
|---|---|---|
| NumPy / SciPy | CuPy | arrays, sparse matrices, linear algebra, FFTs, signal processing |
| pandas | cudf.pandas, then cuDF | accelerator mode first; native API for more control |
| scikit-learn | cuml.accel, then cuML | accelerator mode first; native estimators as needed |
| NetworkX | nx-cugraph, then cuGraph | backend dispatch first; native graph API at scale |
| scikit-image | cuCIM | GPU image processing and whole-slide imaging |
| Faiss / Annoy / k-NN | cuVS | exact and approximate vector search |
| Raw or remote file I/O | KvikIO | GPU buffers and GPUDirect Storage |
| Custom array kernels | Numba-CUDA-MLIR for new work; Numba-CUDA for existing code | explicit SIMT kernels and shared memory |
| Spatial or differentiable kernels | Warp | geometry, simulation kernels, robotics, autodiff |
| High-level physics simulation | Newton | maintained engine that succeeds the removed warp.sim module |
| Low-level RAPIDS primitives | RAFT (pylibraft) | sparse eigensolvers, resources, multi-GPU building blocks |
Do not move code out of PyTorch, JAX, TensorFlow, or another GPU-native framework merely to use one of these libraries. First remove CPU round trips and use the framework's compiler, profiler, mixed-precision, and batching facilities.
Treat these as legacy-only:
| Project | Status | Guidance |
|---|---|---|
| cuxfilter | Final release 26.06 | Maintain existing dashboards only. For new work, combine cuDF with HoloViews/hvPlot/Datashader and serve with Panel, Dash, Streamlit, or Bokeh. |
| cuSpatial | Archived at 25.04 | Use only in an isolated legacy environment. For new work, keep geometry in GeoPandas/Shapely and accelerate compatible tabular stages with cuDF. |
Full per-library guidance, including when each is the wrong choice and how to combine them, is in references/decision_framework.md. Install commands and CUDA version selection are in references/installation.md. Before/after conversions for every library are in references/code_transformation_patterns.md.
Optimization Workflow
1. Define the contract and baseline
Capture a representative input, expected output, and acceptable numerical tolerance.
Measure the current end-to-end path, including input, transfers, compute, and output.
Profile before changing code. Use CPU profilers for CPU code and identify whether the real limit is compute, memory bandwidth, allocation, transfer, synchronization, or storage.
Record hardware, package versions, dtypes, shapes, batch size, and warm-up policy with results.
2. Check suitability before porting
GPU execution is promising when the hot path exposes substantial independent work, runs often enough to amortize initialization and transfer, and has a working set that fits available device memory with room for temporaries. Keep a CPU path when the workload is small, mostly sequential, dominated by unsupported operations, or requires frequent host-device round trips.
Do not use fixed row-count thresholds as proof. Benchmark the user's actual shapes and hardware. For out-of-core data, estimate peak working memory and choose chunking, Dask, or a streaming design before allocating.
3. Try the least disruptive implementation
If the code already uses a GPU-native framework, optimize within that framework.
Try accelerator or backend modes (
cudf.pandas,cuml.accel,nx-cugraph).Move to a native GPU API only where accelerator coverage or performance is insufficient.
Write a custom kernel only when profiling shows an operation without a suitable library implementation.
Read the relevant library reference before writing code; compatible names can still differ in defaults, dtypes, output types, and supported arguments.
4. Keep a coherent GPU data path
Transfer inputs once and keep intermediates device-resident.
Reuse allocations and prefer
out=or in-place forms when semantics allow.Batch small operations; fuse elementwise work when it removes intermediate arrays.
Use pinned host memory and non-default streams only after profiling shows transfer overlap matters.
Choose
float32, mixed precision, or reduced-precision storage only when the contract permits it.
5. Validate semantics before speed
Compare CPU and GPU outputs on small deterministic fixtures and representative data.
Use explicit tolerances for floating-point results and test edge cases, NaNs, ordering, and dtypes.
For approximate nearest-neighbor indexes, report recall@k against exact search; do not compare an exact CPU algorithm with an approximate GPU algorithm as if they were equivalent.
Check accelerator warnings and logs for CPU fallback.
6. Benchmark GPU code correctly
GPU work is asynchronous, so a CPU timer around an unsynchronized call measures enqueue time. Warm up context creation and JIT compilation, then use CUDA events or a library-aware timer:
from cupyx.profiler import benchmark
print(benchmark(gpu_function, (arg1, arg2), n_warmup=10, n_repeat=100))Use %gpu_timeit in notebooks, Nsight Systems (nsys) for end-to-end timelines, and Nsight
Compute (ncu) for kernel analysis. Report both synchronized kernel/region time and realistic
end-to-end latency; include transfer and conversion costs when production pays them.
Measure peak device memory as well as time. For CuPy, distinguish live allocations
from memory retained by its pool; a high nvidia-smi reading after arrays are
released is not by itself a leak. Record the allocator and pooling policy, include
temporary buffers and FFT caches, and leave headroom for CUDA context/library
allocations outside the pool limit. Avoid clearing the pool inside timed repeats
unless production does so. See CuPy memory management.
7. Keep, revise, or reject the port
Retain the GPU path only when it passes correctness checks and improves the metric the user cares about on representative data. If it does not, explain whether the limiting factor is problem size, transfers, unsupported fallback, memory pressure, launch granularity, or the algorithm itself.
Important Notes
Provide a CPU fallback when the application requires portability; otherwise fail early with a clear hardware and dependency error.
Test against a trusted reference with problem-specific tolerances; changed algorithms, precision, reduction order, and random streams can produce more than roundoff differences.
GPU memory is limited — for datasets larger than GPU memory, consider chunking or using RAPIDS Dask for multi-GPU
Prefer the CUDA Array Interface or DLPack for supported zero-copy interchange, but verify device, dtype, contiguity, ownership, and stream semantics rather than assuming every conversion is free.
Reference Files
Before writing any GPU optimization code, read the relevant reference file(s):
| File | When to Read |
|---|---|
references/cupy.md | User has NumPy/SciPy code, or needs array operations on GPU |
references/numba.md | User has existing Numba-CUDA code or needs explicit SIMT kernels; note the migration path to Numba-CUDA-MLIR |
references/cudf.md | User has pandas code, or needs dataframe operations on GPU |
references/cuml.md | User has scikit-learn code, or needs ML training/inference/preprocessing on GPU |
references/cugraph.md | User has NetworkX code, or needs graph analytics on GPU |
references/warp.md | User needs GPU kernels for simulation, spatial computing, mesh/volume queries, differentiable programming, or robotics; use Newton for a high-level physics engine |
references/kvikio.md | User needs high-performance file IO to/from GPU, GPUDirect Storage, reading S3/HTTP to GPU, or Zarr on GPU |
references/cuxfilter.md | User maintains or explicitly requests cuxfilter (sunset — 26.06 is the final release) |
references/cucim.md | User has scikit-image code, or needs image processing, digital pathology, or WSI reading on GPU |
references/cuvs.md | User needs vector search, nearest neighbors, similarity search, or RAG retrieval on GPU |
references/cuspatial.md | User maintains or explicitly requests cuSpatial (archived — frozen at 25.04 and isolated from current RAPIDS) |
references/raft.md | User needs sparse eigensolvers, device memory management, or multi-GPU primitives |
Read the specific reference before writing code — they contain detailed API patterns, optimization techniques, and pitfalls specific to each library.
Citing Scientific Agent Skills
This skill is part of Scientific Agent Skills by K-Dense. If it materially contributed to a manuscript, report, presentation, or code release, add the paper to the references or software section and tell the user you did so:
Kassis, T., Agarwal, V., He, Y., Patel, D., & Brueckner, A. M. (2026). Scientific Agent Skills: A Library of Procedural Knowledge for Research Agents. arXiv:2609.00065. https://doi.org/10.48550/arXiv.2609.00065
Always cite the current version. The DOI and https://arxiv.org/abs/2609.00065 resolve to the
latest arXiv version, so never append a version suffix such as v1. When network access is
available, fetch https://arxiv.org/abs/2609.00065 (or
http://export.arxiv.org/api/query?id_list=2609.00065) before writing the reference and take
the author list, year, and version from that record. If the record lists a journal reference
or publisher DOI, cite the published version instead.
Files
- ATTRIBUTION.mdAdded by AutoGineer935 B
- LICENSELicence file added by AutoGineer1.0 KiB
- SKILL.md13.5 KiB
- references/code_transformation_patterns.md9.8 KiB
- references/cucim.md21.1 KiB
- references/cudf.md20.7 KiB
- references/cugraph.md27.3 KiB
- references/cuml.md24.4 KiB
- references/cupy.md21.6 KiB
- references/cuspatial.md15.1 KiB
- references/cuvs.md22.2 KiB
- references/cuxfilter.md18.8 KiB
- references/decision_framework.md15.7 KiB
- references/installation.md5.5 KiB
- references/kvikio.md20.1 KiB
- references/numba.md26.3 KiB
- references/raft.md11.8 KiB
- references/warp.md20.3 KiB
references/kvikio.md
KvikIO Reference — High-Performance GPU File IO
Review: 2026-10-01. Code below is illustrative unless explicitly described as CPU-tested. GPU execution, performance, GDS, and multi-GPU behavior require validation on target hardware.
KvikIO is a Python and C++ library for high-performance file IO. It provides bindings to NVIDIA cuFile, enabling GPUDirect Storage (GDS) — eligible local reads and writes between supported storage and GPU memory. When GDS isn't available, KvikIO falls back gracefully to POSIX IO while still handling both host and device data seamlessly.
KvikIO is part of the RAPIDS ecosystem and interoperates with CuPy, cuDF, Numba, and other GPU libraries.
Table of Contents
Installation
When to Use KvikIO
CuFile — Local File IO
RemoteFile — S3, HTTP, WebHDFS
Zarr Integration
Memory-Mapped Files
Runtime Settings
Performance Optimization
Interoperability
Common Patterns
Common Pitfalls
Installation
# CUDA 12.x
uv add "kvikio-cu12==26.8.*"
# CUDA 13.x
uv add "kvikio-cu13==26.8.*"
# For Zarr support (optional)
uv add "zarr==3.*"Verify installation:
import kvikio
# Check if GDS is available
import kvikio.cufile_driver
print(kvikio.cufile_driver.get("is_gds_available")) # True if GDS is set upWhen to Use KvikIO
Use KvikIO when:
Loading large binary data directly to GPU — avoids the CPU-memory copy that standard
open()or NumPy'sfromfile()would requireWriting GPU arrays to disk — saves directly from device memory without copying to host first
Reading from remote storage (S3, HTTP, WebHDFS) into GPU memory — convenient device destinations; libcurl uses host bounce buffers
Working with Zarr arrays on GPU — the GDSStore backend reads chunks directly into CuPy arrays
IO is the bottleneck — compare the actual storage, filesystem, access pattern and GDS eligibility
Overlapping IO and compute — non-blocking reads/writes let you pipeline data loading with GPU computation
KvikIO is a poor fit when:
Small transfers whose setup costs dominate measured latency
You're reading structured formats (CSV, Parquet, JSON) — use cuDF instead, which has its own optimized readers
You only need host memory — standard Python IO is simpler
CuFile — Local File IO
kvikio.CuFile is the primary interface for local file IO. It replaces Python's open() for GPU workloads.
Basic Usage
import cupy as cp
import kvikio
# Write a GPU array to disk
a = cp.arange(1_000_000, dtype=cp.float32)
with kvikio.CuFile("data.bin", "w") as f:
f.write(a)
# Read it back
b = cp.empty(1_000_000, dtype=cp.float32)
with kvikio.CuFile("data.bin", "r") as f:
f.read(b)
assert cp.all(a == b)API Methods
| Method | Blocking | Description |
|---|---|---|
read(buf, size, file_offset) | Yes | Read into device or host buffer |
write(buf, size, file_offset) | Yes | Write from device or host buffer |
pread(buf, size, file_offset) | No | Non-blocking parallel read, returns IOFuture |
pwrite(buf, size, file_offset) | No | Non-blocking parallel write, returns IOFuture |
raw_read(buf, size, file_offset) | Yes | Low-level single-thread read (device only) |
raw_write(buf, size, file_offset) | Yes | Low-level single-thread write (device only) |
raw_read_async(buf, stream, size, file_offset) | No | CUDA-stream async read (device only) |
raw_write_async(buf, stream, size, file_offset) | No | CUDA-stream async write (device only) |
File modes: "r" (read), "w" (write/truncate), "a" (append), "+" (read+write).
Non-Blocking IO with Futures
pread and pwrite split the operation into tasks executed in a thread pool and return an IOFuture:
import cupy as cp
import kvikio
data = cp.empty(10_000_000, dtype=cp.float32)
with kvikio.CuFile("data.bin", "r") as f:
# Launch two non-blocking reads for different sections
future1 = f.pread(data[:5_000_000])
future2 = f.pread(data[5_000_000:], file_offset=5_000_000 * 4)
# Do other work while IO happens...
# Wait for completion
bytes_read1 = future1.get()
bytes_read2 = future2.get()Partial Reads and Writes
import cupy as cp
import kvikio
# Read only a portion of a file
buf = cp.empty(1000, dtype=cp.float32)
with kvikio.CuFile("data.bin", "r") as f:
# Read 1000 floats starting at byte offset 4000
f.read(buf, size=4000, file_offset=4000)Host Memory Support
KvikIO handles host memory transparently — no special API needed:
import numpy as np
import kvikio
# Write from host memory
a = np.arange(1_000_000, dtype=np.float32)
with kvikio.CuFile("data.bin", "w") as f:
f.write(a)
# Read into host memory
b = np.empty_like(a)
with kvikio.CuFile("data.bin", "r") as f:
f.read(b)GDS Alignment
GDS works best with page-aligned IO. The relevant GDS I/O alignment is 4 KiB (4096 bytes); this is not a universal GPU memory-page size:
File offset: should be a multiple of 4096
Transfer size: should be a multiple of 4096
KvikIO handles unaligned IO correctly but splits it into aligned and unaligned parts, so aligned IO will be faster.
RemoteFile — S3, HTTP, WebHDFS
kvikio.RemoteFile reads remote files directly into GPU or host memory.
HTTP/HTTPS
import cupy as cp
import kvikio
buf = cp.empty(1_000_000, dtype=cp.float32)
with kvikio.RemoteFile.open_http("https://example.com/data.bin") as f:
print(f.nbytes()) # File size
f.read(buf)AWS S3
import cupy as cp
import kvikio
# Using bucket + object name (requires AWS env vars or explicit credentials)
with kvikio.RemoteFile.open_s3("my-bucket", "data/file.bin") as f:
buf = cp.empty(f.nbytes(), dtype=cp.uint8)
f.read(buf)
# Using S3 URL
with kvikio.RemoteFile.open_s3_url("s3://my-bucket/data/file.bin") as f:
buf = cp.empty(f.nbytes(), dtype=cp.uint8)
f.read(buf)
# Public S3 (no credentials needed)
with kvikio.RemoteFile.open_s3_public("s3://public-bucket/data.bin") as f:
buf = cp.empty(f.nbytes(), dtype=cp.uint8)
f.read(buf)
# Presigned URL
with kvikio.RemoteFile.open_s3_presigned_url(presigned_url) as f:
buf = cp.empty(f.nbytes(), dtype=cp.uint8)
f.read(buf)AWS credentials come from AWS_DEFAULT_REGION, AWS_ACCESS_KEY_ID, AWS_SECRET_ACCESS_KEY, and optionally AWS_SESSION_TOKEN, or documented keyword arguments. Resolve temporary credentials explicitly; do not assume the complete boto3 profile/role provider chain. S3/public/presigned endpoints and HTTP range behavior must match the actual service.
Auto-Detect Endpoint Type
import kvikio
# KvikIO figures out the protocol from the URL
with kvikio.RemoteFile.open("s3://bucket/object") as f:
...
with kvikio.RemoteFile.open("https://example.com/file.bin") as f:
...WebHDFS
import kvikio
with kvikio.RemoteFile.open_webhdfs("http://namenode:9870/webhdfs/v1/path/to/file") as f:
buf = cp.empty(f.nbytes(), dtype=cp.uint8)
f.read(buf)Use the deployment's actual scheme, host, explicit port, and /webhdfs/v1/ path.
This example does not configure Kerberos or establish access to a protected cluster.
Host Memory with RemoteFile
RemoteFile reads into host memory just as easily:
import numpy as np
import kvikio
with kvikio.RemoteFile.open_http("https://example.com/data.bin") as f:
buf = np.empty(f.nbytes(), dtype=np.uint8)
f.read(buf)Zarr Integration
KvikIO provides a GPU store backend for Zarr (version 3.x). This enables reading and writing chunked N-dimensional arrays directly in GPU memory via GDS.
import zarr
from kvikio.zarr import GDSStore
# Enable GPU support in Zarr
zarr.config.enable_gpu()
# Create a GDS-backed store
store = GDSStore(root="data.zarr")
# Create and write a Zarr array (data stays on GPU)
z = zarr.create_array(
store=store,
shape=(1000, 1000),
chunks=(100, 100),
dtype="float32",
overwrite=False,
)
# Reading returns CuPy arrays
chunk = z[:100, :100] # Returns cupy.ndarrayZarr + KvikIO is useful for:
Climate/weather data (large multi-dimensional arrays)
Bioinformatics (genomic arrays)
Any workload using chunked arrays that need GPU processing
Requires a compatible Zarr 3 release in addition to KvikIO 26.08. Check codec GPU support; a GPU store alone does not make every codec device-resident.
Memory-Mapped Files
kvikio.mmap.Mmap provides memory-mapped file access with support for both host and device destinations:
from kvikio.mmap import Mmap
import cupy as cp
# Map a file for reading
with Mmap("data.bin", flags="r") as m:
print(m.file_size())
# Sequential read into device memory
buf = cp.empty(1000, dtype=cp.float32)
m.read(buf, size=4000, offset=0)
# Parallel read (returns IOFuture)
future = m.pread(buf, size=4000, offset=0)
future.get()Runtime Settings
KvikIO behavior is controlled via environment variables or the kvikio.defaults API.
Key Settings
| Setting | Env Variable | Default | Description |
|---|---|---|---|
| Compatibility mode | KVIKIO_COMPAT_MODE | AUTO | ON: POSIX only, OFF: GDS only, AUTO: try GDS, fall back |
| Thread pool size | KVIKIO_NTHREADS | 1 | Number of IO threads for pread/pwrite |
| Task size | KVIKIO_TASK_SIZE | 4 MiB | Max size per parallel IO task |
| GDS threshold | KVIKIO_GDS_THRESHOLD | 16 KiB | Min size to use GDS (smaller uses POSIX) |
| Bounce buffer size | KVIKIO_BOUNCE_BUFFER_SIZE | 16 MiB | Size of intermediate host buffers per thread |
| Direct IO read | KVIKIO_AUTO_DIRECT_IO_READ | off | Opportunistic O_DIRECT for reads |
| Direct IO write | KVIKIO_AUTO_DIRECT_IO_WRITE | on | Opportunistic O_DIRECT for writes |
Programmatic Configuration
import kvikio.defaults
# Query settings
print(kvikio.defaults.get("compat_mode"))
print(kvikio.defaults.get("num_threads"))
# Modify settings at runtime
kvikio.defaults.set({"num_threads": 16, "task_size": 8 * 1024 * 1024})
# Enable direct IO for reads
kvikio.defaults.set({"auto_direct_io_read": True})Compatibility Mode
When GDS isn't available (missing libcufile.so, running in WSL, Docker without /run/udev), AUTO mode falls back to POSIX IO automatically. This fallback still requires a supported KvikIO/CUDA platform; it does not add macOS support or guarantee a speedup.
import kvikio.cufile_driver
# Check GDS capability; individual operations can still take compatibility/bounce-buffer paths
print(kvikio.cufile_driver.get("is_gds_available"))cuFile Driver Configuration
import kvikio.cufile_driver
# Query driver properties
print(kvikio.cufile_driver.get("is_gds_available"))
print(kvikio.cufile_driver.get("major_version"))
# Configure settable properties
kvikio.cufile_driver.set("max_device_cache_size", 1024)
# Use as context manager (auto-reverts on exit)
with kvikio.cufile_driver.set({"poll_mode": True}):
# poll mode active here
...
# poll mode revertedPerformance Optimization
1. Increase Thread Pool Size
The default of 1 thread is conservative. For large files, increase it:
import kvikio.defaults
kvikio.defaults.set({"num_threads": 16})2. Use Non-Blocking IO for Pipelining
Overlap IO with compute by using pread/pwrite:
from pathlib import Path
import cupy as cp
import kvikio
def process_float32_chunks(path, chunk_items, consume):
"""Consume every chunk, including the tail, without reusing a live GPU buffer."""
if chunk_items <= 0:
raise ValueError("chunk_items must be positive")
nbytes = Path(path).stat().st_size
if nbytes % 4:
raise ValueError("Input must contain complete float32 values")
total = nbytes // 4
if total == 0:
return
buf_a = cp.empty(chunk_items, dtype=cp.float32)
buf_b = cp.empty_like(buf_a)
stream = cp.cuda.get_current_stream()
with kvikio.CuFile(path, "r") as f:
count = min(chunk_items, total)
future = f.pread(buf_a[:count], file_offset=0)
offset = 0
while count:
if future.get() != count * 4:
raise EOFError("Short read")
next_count = min(chunk_items, total - offset - count)
next_future = None
if next_count:
next_future = f.pread(buf_b[:next_count],
file_offset=(offset + count) * 4)
try:
try:
consume(buf_a[:count]) # Enqueue only on the current CuPy stream.
finally:
stream.synchronize() # Finish using this buffer before recycling it.
except BaseException:
if next_future is not None:
next_future.get() # Drain pending I/O before either buffer is freed.
raise
offset += count
count, future = next_count, next_future
buf_a, buf_b = buf_b, buf_a
# consume must finish using its input on this stream and must not retain that view.
# process_float32_chunks("large_data.bin", 1_000_000, consume)The chunk/tail and buffer-lifetime logic is CPU-tested with fake asynchronous I/O and streams; actual overlap and throughput are not GPU-verified. A callback using other streams must join those streams before returning.
3. Align IO to Page Boundaries
GDS performs best with 4 KiB-aligned offsets and sizes:
# Good: aligned offset and size
f.read(buf, size=4096 * 1000, file_offset=4096 * 10)
# Slower: unaligned (KvikIO handles it, but splits into aligned + unaligned parts)
f.read(buf, size=5000, file_offset=100)4. Enable Direct IO
For sequential writes and cold reads, Direct IO (bypassing OS page cache) can help:
import kvikio.defaults
kvikio.defaults.set({
"auto_direct_io_read": True,
"auto_direct_io_write": True,
})5. Tune Task and Bounce Buffer Sizes
For very large files, increase task and bounce buffer sizes:
import kvikio.defaults
kvikio.defaults.set({
"task_size": 16 * 1024 * 1024, # 16 MiB per task
"bounce_buffer_size": 64 * 1024 * 1024, # 64 MiB bounce buffer
})6. Page Cache Utilities
For benchmarking, clear the page cache to measure cold-read performance:
import kvikio
# Check page cache residency
pages_cached, total_pages = kvikio.get_page_cache_info("data.bin")
print(f"{pages_cached}/{total_pages} pages in cache")
# Drop the page cache for a single file (no elevated privileges needed; added in 26.04)
kvikio.drop_file_page_cache("data.bin")
# Avoid system-wide cache eviction on a shared host. Use a dedicated benchmark environment.kvikio.clear_page_cache() is deprecated since 26.04 — use drop_system_page_cache() (or the per-file drop_file_page_cache()) instead.
Interoperability
With CuPy
KvikIO reads directly into CuPy arrays — this is the most common usage:
import cupy as cp
import kvikio
data = cp.empty(1_000_000, dtype=cp.float64)
with kvikio.CuFile("data.bin", "r") as f:
f.read(data)
# data is now a CuPy array, ready for GPU computationWith Numba CUDA
KvikIO works with any buffer supporting the CUDA Array Interface:
from numba import cuda
import kvikio
d_arr = cuda.device_array(1_000_000, dtype="float32")
with kvikio.CuFile("data.bin", "r") as f:
f.read(d_arr)With cuDF
For raw binary data that isn't in a tabular format, use KvikIO to load, then convert:
import cupy as cp
import cudf
import kvikio
# Load raw float array, wrap as cuDF Series
buf = cp.empty(1_000_000, dtype=cp.float32)
with kvikio.CuFile("signal.bin", "r") as f:
f.read(buf)
signal = cudf.Series(buf)For tabular formats (CSV, Parquet, JSON, ORC), use cuDF's own readers — they're optimized for those formats.
With NumPy (Host Memory)
KvikIO seamlessly handles host memory:
import numpy as np
import kvikio
arr = np.empty(1_000_000, dtype=np.float32)
with kvikio.CuFile("data.bin", "r") as f:
f.read(arr)Common Patterns
Save and Load GPU Model Checkpoints
This is a raw contiguous-array container, not a self-describing or atomic checkpoint format. Save an ordered manifest with each array's name, shape, dtype/byte order, and byte offset; load using that exact order, and validate total file length and checksums. Synchronize producers before writing. For recovery-safe checkpoints, publish only after the payload and manifest are both complete.
import cupy as cp
import kvikio
def save_checkpoint(arrays: dict[str, cp.ndarray], path: str):
"""Save multiple GPU arrays to a single file."""
with kvikio.CuFile(path, "w") as f:
offset = 0
for arr in arrays.values():
if not arr.flags.c_contiguous:
raise ValueError("Checkpoint arrays must be C-contiguous")
if f.write(arr, file_offset=offset) != arr.nbytes:
raise IOError("Incomplete checkpoint write")
offset += arr.nbytes
def load_checkpoint(shapes_dtypes: dict, path: str) -> dict[str, cp.ndarray]:
"""Load GPU arrays from a checkpoint file."""
arrays = {}
with kvikio.CuFile(path, "r") as f:
offset = 0
for name, (shape, dtype) in shapes_dtypes.items():
arr = cp.empty(shape, dtype=dtype)
if f.read(arr, file_offset=offset) != arr.nbytes:
raise IOError("Incomplete checkpoint read")
offset += arr.nbytes
arrays[name] = arr
return arraysStream Data from S3 into GPU for Processing
import cupy as cp
import kvikio
with kvikio.RemoteFile.open_s3("my-bucket", "large-dataset.bin") as f:
total_bytes = f.nbytes()
if total_bytes % 4:
raise ValueError("Object is not an integral number of float32 values")
chunk_size = 100 * 1024 * 1024 # 100 MB chunks
buf = cp.empty(chunk_size // 4, dtype=cp.float32)
for offset in range(0, total_bytes, chunk_size):
size = min(chunk_size, total_bytes - offset)
bytes_read = f.read(buf[:size // 4], size=size, file_offset=offset)
if bytes_read != size:
raise EOFError("Short remote read")
# Process chunk on GPU
result = cp.mean(buf[:size // 4])
cp.cuda.get_current_stream().synchronize() # Finish before the next read reuses buf.Replace Python open() for GPU Workloads
# Before: CPU-bound file IO
import numpy as np
data = np.fromfile("data.bin", dtype=np.float32)
import cupy as cp
gpu_data = cp.asarray(data) # Extra copy: disk → CPU → GPU
# After: Direct to GPU
import cupy as cp
import kvikio
gpu_data = cp.empty(1_000_000, dtype=cp.float32)
with kvikio.CuFile("data.bin", "r") as f:
f.read(gpu_data) # disk → GPU directly (with GDS)Common Pitfalls
Forgetting to set thread pool size — The default is 1 thread. For large files,
kvikio.defaults.set({"num_threads": 16})can dramatically improve throughput.Using KvikIO for structured formats — Don't use KvikIO to read CSV/Parquet/JSON. Use
cudf.read_csv(),cudf.read_parquet(), etc. KvikIO is for raw binary data.Not checking GDS availability — Code works fine without GDS (falls back to POSIX), but won't get the full bandwidth benefit. Check with
kvikio.cufile_driver.get("is_gds_available").Misaligned IO in performance-critical paths — Use 4 KiB-aligned offsets and sizes for best GDS performance.
Not using context managers — Always use
with kvikio.CuFile(...)to ensure files are properly closed and deregistered.Expecting RemoteFile writes —
RemoteFileis read-only. To write to remote storage, write locally first, then upload via the appropriate SDK (boto3 for S3, etc.).Docker without GDS setup — In Docker, mount
/run/udevread-only (--volume /run/udev:/run/udev:ro) for GDS to work. Otherwise, KvikIO silently falls back to POSIX.
Requirements and compatibility
Works with: Claude Code, Claude apps, OpenAI Codex, GitHub Copilot, Cursor, Gemini CLI, Kiro, OpenCode, Goose, Amp, Roo Code, JetBrains Junie, Factory Droid, Devin (ex-Windsurf), Mistral Vibe, OpenHands, Letta
“Works with” means the tool reads the open Agent Skills format; a skill written for one tool may use features others lack.
Needs: Needs network access, Needs Python
The author says: Requires an NVIDIA CUDA-capable GPU for GPU execution. RAPIDS 26.08 requires Python 3.11-3.14 on Linux or WSL2, NumPy 2, CuPy 14, and compatible CUDA 12 or 13 wheels. Package installation needs network access.
Security
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Attribution and licence
- Created by
- K-Dense, Inc.
- Publisher
- K-Dense (Community)
- Source
- K-Dense-AI/scientific-agent-skills · skills/optimize-for-gpu · commit a25cf9e
- Licence
- MIT License (redistribution allowed)
- LICENSE (added by AutoGineer from LICENSE.md)
- ATTRIBUTION.md (written by AutoGineer)
- Synced
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