Nvalchemi Distributed
NVIDIA/nvalchemi-toolkit/.claude/skills/nvalchemi-distributed
ai-mlOfficial
Official Provider SkillView repo
How to run domain-decomposed (multi-GPU) MLIP simulations with DomainParallel — choose between the halo and graph-partition strategies, author a distribution_spec so a bring-your-own model runs under domain decomposition, and write a custom dynamics integrator that stays correct across ranks.
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SKILL.md365 lines
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Skill details
Versionv1.0.0
AuthorNVIDIA
Categoryai-ml
Skill IDNVIDIA/nvalchemi-toolkit/.claude/skills/nvalchemi-distributed
Related skills
Nvalchemi Data StorageHow to write, read, compose, and load atomic data using nvalchemi's composable Zarr-backed storage pipeline (Writer, Reader, Dataset, MultiDataset, DataLoader). Use when saving simulation outputs or trajectories to disk, converting structures (e.g. ASE / extxyz) into Zarr stores, assembling datasets for training or inference, or wiring a DataLoader to stream batches to the GPU.Nvalchemi Data StructuresHow to use AtomicData and Batch, the core graph-based data structures for representing atomic systems and batching them for GPU computation. Use when building systems from positions, cells, and atomic numbers, converting from ASE Atoms, batching or unbatching structures, reading per-atom vs per-graph tensors, grouping graphs within a batch (e.g. NEB path images or ensemble members) via group_idx/GroupLayout, or debugging shape, dtype, or device errors in model inputs.Nvalchemi DistillationHow to distill a large teacher MLIP into a small student with DistillationStrategy — teacher signals and offline dataset labeling, the teacher_* loss targets, the on-policy segment loop (propagator, replay buffer, mixed loader), checkpoints and restart, and accuracy/stability evaluation with acceptance thresholds. Use when training a small student to reproduce a big model's energies, forces, stress, or per-atom energies, generating training frames from the student's own trajectories, or gating aNvalchemi Dynamics ApiHow to configure and run dynamics simulations, compose multi-stage pipelines (FusedStage, DistributedPipeline), use inflight batching, and manage data sinks. Use when writing any simulation script — molecular dynamics (NVE/NVT), structure relaxation or geometry optimization (e.g. FIRE2), equation-of-state or adsorption scans — or orchestrating many structures through a batched GPU pipeline.Nvalchemi Dynamics HooksHow to use and write dynamics hooks — callbacks that observe or modify batch state at specific points during each simulation step. Use when a simulation needs neighbor-list rebuilds, convergence checks or early stopping, temperature control, per-step logging or trajectory capture, or any custom per-step behavior attached to a dynamics run.Nvalchemi Dynamics ImplementationHow to implement a dynamics integrator by subclassing BaseDynamics and overriding pre_update() and post_update() methods. Use when creating a custom integrator, optimizer, or sampler that the built-in stages do not provide; for configuring existing dynamics, see nvalchemi-dynamics-api.