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Persist compact per-task, per-rank data cursors and selection RNG at optimizer checkpoint boundaries. Restore lazily, isolate diagnostic reads, and preserve rank-local progress when filtering skips batches. Reimplements the reader-owned progress protocol proposed in deepmodeling#6069, without serializing frame permutations or decoded data. Refs deepmodeling#5814 Supersedes deepmodeling#6069 Co-authored-by: OutisLi_Bot <44916828+OutisLi-Bot@users.noreply.github.com>
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Review comments at @deepmd/utils/data_system.py:
- Around line 503-504: Update load_state_dict’s sys_probs validation to compare
restored and recomputed probabilities with tight np.allclose tolerances instead
of exact equality, while preserving rejection for non-list values or mismatched
lengths. Use float64 for the current probabilities and retain the existing
ValueError for incompatible probabilities.
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deepmd/dpmodel/train/__init__.pydeepmd/dpmodel/train/data_progress.pydeepmd/dpmodel/utils/lmdb_data.pydeepmd/pt_expt/train/training.pydeepmd/pt_expt/utils/lmdb_dataset.pydeepmd/utils/data.pydeepmd/utils/data_system.pydeepmd/utils/random.pydoc/train/training-advanced.mdsource/tests/common/dpmodel/test_data_progress.pysource/tests/common/dpmodel/test_lmdb_data_progress.pysource/tests/common/test_directory_data_progress.pysource/tests/pt_expt/test_data_progress_restart.py
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Reviewed exact head 16654d6, including the source-owned directory/LMDB progress protocol, shared RNG envelope, trainer checkpoint integration and regression tests. No additional actionable defect found beyond the already-open system-probability comparison concern; I am not duplicating that inline thread.
The important integration contracts are present: LMDB records batches consumed by training rather than prefetched work, restoration reconstructs sampler indices lazily, directory passes use canonical unshuffled data, and each distributed rank contributes its own cursor at checkpoint boundaries. Normal/bias-final checkpoints now involve every rank; best-validation saves precollect rank progress before the chief-only callback. Statistics, compile warmup and display reads preserve training selection state, while legacy/init/finetune/EMA paths retain their stated scope.
Independent bounded checks: all four exact-source backend-neutral progress tests pass; eight exact trainer validation-scheduling/RNG controls pass with mocked collectives; 120 exact-source LMDB cursor scenarios (four pass-length patterns, 0–29 consumed batches) preserve the next 40 batches through both cold restore and in-process rewind. The LMDB reader/sampler I/O was doubled for that cursor probe. These are helper/control-flow checks, not an execution of native trainer restarts, process prefetch or multi-process DDP.
I inspected the submitted directory/HDF5, LMDB prefetch, filtered-rank, native restart and best-checkpoint tests, but did not independently rerun the author's reported native suite. Current CI is still running; actual CUDA jobs at this PR head are skipped. The author-disclosed two-rank/GPU verification limits remain, and no bitwise stochastic-training or performance claim is inferred. No code or merge actions taken.
Accept tightly bounded recomputation noise, then restore the exact saved selection probabilities rather than retaining changed RNG thresholds. Keep zero-probability exclusions, reject malformed values before mutation, and preserve an exactly matching probability dtype for NumPy validation. Add 18 regression cases including a one-ULP threshold counterexample. Validation: 106 tests and 3 subtests pass, including 22 native trainer restart cases; Ruff, isort, and whitespace checks pass. Addresses the probability compatibility finding in PR deepmodeling#6093.
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Delta review of exact head ea8f990 from previously reviewed 16654d6; no repeat of the earlier full review. The probability-roundoff concern is addressed: shape/finite/nonnegative checks precede tight relative comparison, zero-probability exclusions remain strict (atol=0), and restoration retains the checkpoint's exact selection thresholds rather than the recomputed values. Keeping an exactly matching float32 dtype also avoids changing NumPy choice's normalization tolerance. Child-state validation still precedes reader mutation.
Inspected the added directory regression tests for the threshold boundary, alias isolation, mixed batching, invalid probability inputs and rejection without partial mutation. Independently ran 17 bounded controls against the exact new load_state_dict method: malformed/nonfinite/negative/materially changed values, zero versus subnormal exclusions, float32/float64 handling, one-ULP restoration, alias isolation and invalid child state. All passed. Those controls use fake child readers; they are not native directory/HDF5, DDP, GPU or performance qualification. Prior helper/cursor evidence remains applicable to unchanged code.
No additional actionable defect found in this delta. Python and C++ CI are still running; the CUDA test jobs at this head are skipped, so the CUDA aggregate success is not GPU execution evidence. Review only; no code or merge actions.
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New qualification result at unchanged ea8f990: Python CI is now failing, not merely missing distributed evidence. Job https://github.com/deepmodeling/deepmd-kit/actions/runs/39554464755/job/119071366405 reports TestDDPRestart::test_ddp_restart failing in _restore_data_progress with 'Data-progress checkpoint world size does not match.' The shard otherwise reports 918 passed and 186 skipped.
Source diagnosis: _DDPResumeBase.setUpClass writes its checkpoint with a single-process trainer, while TestDDPRestart resumes it with two ranks. The newly saved world_size=1 progress correctly trips the explicit same-world-size restore contract at world_size=2. Please reconcile this existing regression fixture with the new contract: retain real same-world-size two-rank restart coverage (including restored per-rank progress), and explicitly test/document rejection of a changed world size. If the old cross-world restart behavior must remain supported, it needs a deliberate documented non-exact-cursor path rather than silently relaxing the cursor guard. Do not just skip the test or strip progress from the ordinary restart case.
My earlier probability-delta assessment remains valid, but this now-observed integration failure needs resolution. Review only; no repair or CI mutation performed.
Keep existing model, optimizer and step restart semantics when the number of ranks changes. Validate the rank envelope before warning and retaining newly initialized training data and selection RNG; never pretend rank-local cursors can be remapped exactly. Retain the existing one-to-two-rank regression unchanged. Add native checkpoint comparisons with legacy behavior, optimizer-state checks and malformed-envelope tests. Document the data-order limitation.
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Delta review ea8f990 → 3d7e08d: the changed-world-size compatibility fix addresses my earlier requested change. This is an explicit documented non-exact-data-order restart path, not a silent relaxation: it retains model/optimizer/step restoration, leaves newly initialized cursors/selection RNG alone, and warns on rank 0 that batches can repeat. Positive integer world size, envelope cardinality and mapping checks still precede the fallback; same-world-size restoration still selects the exact rank state. I also checked the initialization ordering: progress restoration remains after data setup/statistics/compilation.
The added directory/LMDB native regression compares this fallback against legacy restart, including optimizer, scheduler, model state and resumed training records; the existing real 1→2 rank regression is retained. I independently ran 27 bounded controls against the exact extracted method (four topology/rank cases, 20 malformed envelopes, two same-world rank selections, and absent progress): all passed. These controls mock the restoration/logger boundary; they are not native trainer or multi-process DDP/GPU execution. I reuse the reported 127 tests/3 subtests and earlier same-world-size Gloo qualification rather than claiming a new local native run.
Source LGTM. New-head Python/C++ CI is still running with no observed failure at review time; actual CUDA test jobs are skipped. This review does not claim that the previously failing integration job has already passed on this head, nor GPU/performance qualification.
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Qualification update at unchanged 3d7e08d: the previously failing native TestDDPRestart::test_ddp_restart now passes in the actual Python CI shard, not merely an aggregate wrapper. Job https://github.com/deepmodeling/deepmd-kit/actions/runs/39569442075/job/119119646455 records source/tests/pt_expt/test_training_ddp.py with two passing cases (restart and finetune), and finishes with 1145 passed, 268 skipped and no failures. The complete Python workflow is successful.
This closes the previously observed changed-world-size DDP regression for the compatibility-fix head; it does not add a claim of exact data-order continuation across changed world sizes. The source approval above remains unchanged. One C++ test job is still running at this check, and the actual CUDA jobs are skipped, so GPU/performance scope remains unverified. No duplicate source review, code changes or merge actions.
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The two cursor failures from #6069 are addressed: LMDB progress follows the finalized sampler pass, and directory/HDF5 order is reconstructed from canonical data. Targeted data-source tests pass. The per-rank checkpoint handling and documented changed-world-size fallback are consistent with the restart contract; no blocking findings remain.
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Inline comments:
Review comments at @deepmd/utils/data.py:
- Around line 376-386: Update DeepmdData._progress_identity to identify sets by
their names relative to the system root rather than location-dependent paths,
preserving set order. Apply the same location-independent identity change in
LmdbBatchIterator._sampling_config for the LMDB path so relocated datasets can
resume.
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deepmd/dpmodel/train/__init__.pydeepmd/dpmodel/utils/lmdb_data.pydeepmd/pt_expt/train/training.pydeepmd/pt_expt/utils/lmdb_dataset.pydeepmd/utils/data.pydeepmd/utils/data_system.py
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Incremental review at e793038: the new head merges master; all 13 PR-owned file patches retain exactly the same added/deleted lines as the previously reviewed head. I have not repeated the full source review or treated the currently running CPU CI / skipped CUDA jobs as new passing qualification.
I independently checked the new relocation finding in thread 4343783395. Executing this head's exact DeepmdData._progress_identity and _validate_state_dict methods with identical source metadata and unstarted progress passes at the original path, but changing only the root from /scratch/original/set.000 to /scratch/copied/set.000 raises 'DeepmdData progress does not match the data source'. LMDB likewise stores reader.lmdb_path and rejects any changed config field. This contradicts the documented same-immutable-data restart guarantee for copied datasets. The previous same-location/DDP qualification remains valid, but my earlier unqualified source approval should not be read as covering relocated data.
Please either support a safe relocation identity with regression coverage or explicitly constrain/document the restart contract and provide an intentional reset/fallback path. Do not simply use the LMDB basename as a content fingerprint: distinct databases may share a basename, frame count and transaction counter. This is bounded exact-method validation, not a full relocated training restart. No code or merge actions performed.
Keep strict data-source identities by default. Add the opt-in training.reset_data_progress flag for relocated data or intentional data configuration changes, without weakening path guards into basename checks. Validate the rank envelope before retaining all newly initialized task cursors and selection RNG together; preserve model, optimizer, LR, step and EMA restart, and warn that exact data continuation is unavailable. Cover copied directory, HDF5 and LMDB multitask checkpoints against legacy restart, including optimizer moments, EMA, inputs and final weights. Retain strict mismatch and malformed-envelope rejection. Document scope. Validation: 220 CPU tests and 3 subtests passed; 2 real Gloo tests were excluded locally due to socket restrictions. Ruff, format, isort and whitespace checks passed. No GPU qualification claimed. Addresses relocation feedback in deepmodeling#6093.
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Corrective-delta review at 20a9107, following my relocation finding in review 5608425789. The five-file change addresses that compatibility blocker with an explicit, documented training.reset_data_progress option rather than pretending relocated paths prove identical content. Source LGTM for this correction.
The default remains strict. With reset=true, the rank envelope is still validated before any fallback, then all newly initialized task cursors and selection RNG are retained together; no saved task state is partially applied. The call remains after initialization/statistics/compilation, and only restart checkpoints supply progress, so model/optimizer/EMA/step restoration is not bypassed. Documentation accurately says relocated directory/HDF5/LMDB data can resume training but cannot claim exact data-order continuation.
I independently ran 30 exact-source method controls covering reset on both ranks, same/changed world size, valid default restoration, malformed envelopes and legacy/no-progress checkpoints; all passed. These use control-flow mocks, not native Torch. I also inspected the added directory/HDF5/LMDB integration regressions comparing reset against a progress-free legacy checkpoint, including optimizer/EMA/learning-rate/model state, and the boolean argument-schema tests.
Current-head hosted Python qualification is still running (run 39713913244); I have not executed these new native relocation regressions locally because Torch/dargs are unavailable. Actual CUDA test jobs in run 39713913334 are skipped, despite the green wrapper. Existing same-path/DDP results are retained evidence, not a claim that the new native reset tests have already passed. No code, CI or merge operations.
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Incremental source LGTM for 20a9107 → 5237ad0 (two test files only). The optimizer reference now uses the same map_location=DEVICE as Trainer's native restart path, including Adam's step tensor; this fixes the device comparison without relaxing numerical checks or altering restart behavior. The ragged-LMDB tests register trainer cleanup after directory cleanup, so unittest's LIFO ordering closes data pipelines before deleting the directory, including failure paths. The training/validation handle de-duplication and reader shutdown paths are consistent with this cleanup.
Validation: 11 bounded AST/standard-library/exact-source helper controls passed for both mapped optimizer references, retained comparisons, all seven trainer cleanup registrations, LIFO ordering, and shared-handle de-duplication. Prior production reset_data_progress review is unchanged and reused. No native PyTorch/LMDB or GPU execution was performed for this test-only delta; current CI is separate evidence, not claimed as passed here.
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The PR makes pt_expt training checkpoints resumable at the data-stream level: each rank's compact per-task cursors and the shared deepmd.utils.random selection RNG are stored in the optimizer section, cursors are restored lazily after data setup, chief-only diagnostic reads are made non-consuming, directory/HDF5 batching now shuffles canonical indices, LMDB iterators track the consumer-visible cursor, and training.reset_data_progress is added as an escape hatch.
Two blocking items are attached inline.
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The seed-identity / separate task RNG changes and reuse of _discard_prefetch() address my earlier findings. There is a remaining test integration issue on this exact head: TestMultiTaskGradient.test_gradient_accumulation still patches deepmd.utils.random.choice to force task order [0, 1], but Trainer.select_task now calls self._task_rng.choice, so that patch no longer controls task selection. With the fixture's training seed 10 and probabilities [0.5, 0.5], executing the exact new select_task method with NumPy gives task order [1, 0], while the test compares step 0 against single-task 0 and step 1 against single-task 1.
This matches the existing CPU shard-4 failure (job 120857086609): Task_0 descriptor gradient mismatch, max absolute difference 0.00075133; 1 failed, 2217 passed. Please update the deterministic fixture to control the new task-selection owner (or select_task itself), retaining the per-task descriptor, summed-gradient and inactive-head assertions, and rerun this test. This is a stale task-order fixture diagnosis, not evidence that production gradient accumulation became incorrect.
CI: https://github.com/deepmodeling/deepmd-kit/actions/runs/40088810790/job/120857086609
Validation here: source review plus bounded execution of the exact select_task method using NumPy/task doubles. I did not run the Torch training suite locally or any GPU tests.
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One blocking item is attached inline: the task-selection RNG change was not propagated to the deterministic multi-task fixture.
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Incremental review of 6d1ee3f → 7c745dd: this resolves the stale deterministic-task fixture in my previous review. The test now patches the actual trainer.select_task boundary with the existing model_1/model_2 TrainingTask objects, rather than guessing task-selection calls through the data RNG. The real run loop, data reads, backward path, shared-parameter/per-task/summed-gradient and inactive-head assertions remain unchanged, including their tolerances. Removing the obsolete helper also avoids accidentally intercepting system sampling.
No production code changes or new blocking issue found in this delta. I inspected the exact source and author reply reporting 20 passing CPU tests; I did not rerun the Torch training suite. Current Python/C++ CI remains in progress. This is review-only clearance of that concrete finding, not a merge action.
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One blocking item and one non-blocking item are attached inline. Both concern behavior that the data-progress work relies on but does not currently protect or fully unwind.
| with preserve_training_data_progress({"statistics": _d}): | ||
| return make_stat_input(_d, _n, _min_pair_dist) |
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Blocking: the statistics pass is wrapped so that it cannot advance the training stream, but no test detects the loss of that guarantee.
The wrapper here exists so that setup statistics on a fresh run do not consume training batches or draw from the shared selection RNG. Deleting these two lines leaves the whole test suite green: the only cross-restart comparison is anchored to a checkpoint written after the statistics pass, and both the uninterrupted and restarted runs are affected identically, so neither can observe the difference. The finetune tests build their own data system instead of reading the trainer's cursor.
Trigger: any fresh (non-restart) directory/HDF5 run that reaches initialize_statistics; a regression that removes or weakens the wrapper then consumes data_stat_nbatch batches from the training iterator and draws from dp_random on the chief, silently shifting the first training batch.
Call chain: Trainer.__init__ -> statistics loop (if not resuming or _finetune_has_new_type:) -> _make_sample -> preserve_training_data_progress -> make_stat_input -> DeepmdDataSystem.get_batch, which advances pick_idx/iterator and calls dp_random.choice.
Consequence: the documented guarantee that statistics do not consume the training progression is not regression-guarded. A future change to this wrapper (or to the statistics gating) would change which frames a fresh run trains on, with no error, no warning and no failing test.
Evidence boundary: verified by reading the HEAD sources and enumerating every pt_expt test that constructs a trainer; the tests were not executed.
Summary
Supersedes #6069. Reimplements the checkpointable data-source protocol proposed by @OutisLi-Bot there, on current master (
d07c097b), while retaining the small reader-ownedstate_dict/load_state_dictinterface.Compatibility and scope
Continuation requires the same immutable dataset at the same locations, batching settings, and world size. It guarantees continuation of the data stream, not bitwise reproducibility of every stochastic model or data transform.
For intentional data relocation or changed data settings,
training.reset_data_progress: trueexplicitly retains newly initialized data cursors and task/system selection RNG for all tasks while preserving model/optimizer/LR/step and EMA restart. It warns that batches may repeat and exact data-order continuation is unavailable. The default remains strict; path and metadata checks are not weakened into basename-only identity. Malformed progress envelopes still fail. The flag has no effect on fresh training, initialization, finetuning, frozen models, or legacy checkpoints without data progress.Changing the world size remains supported for model/optimizer/step restart. In that case, a warning explains that data cursors and selection RNG stay newly initialized, so batches may repeat and exact data-order continuation is unavailable. Malformed progress envelopes remain errors.
Directory/HDF5 passes now index an unshuffled canonical set. This intentionally changes later single-set pass order relative to older releases that repeatedly shuffled the existing cache, and prevents
numb_copymultiplicities from compounding.Cold LMDB restoration reconstructs the saved sampler pass on first use and skips batch indices, not decoded frames or earlier epochs. Same-pass diagnostic rewinds retain that sampling plan; index-prefix traversal and distributed partition-list allocation remain possible optimization work.
Validation
Built and used the native PyTorch CPU extension with Python 3.12, PyTorch 2.11.0+cpu and NumPy 2.3.5:
numb_copy, compact/lazy restore, real LMDB process prefetch, mixed pass lengths, and rank-local cursors.ruff check .,ruff format ., project-pinned isort, andgit diff --checkpass.Two real two-rank Gloo restart tests are included, but local execution was blocked by sandbox socket permissions. Mock-collective orchestration and real rank-local data-source tests passed; they are not presented as executed multi-process DDP validation. GPU, TensorFlow, and the standalone C++ suite were not run. The native CPU build disabled its optional MPI interface.
Follow-up compatibility validation: 127 tests and 3 subtests passed after preserving changed-world-size restart behavior. The existing single-process-to-two-rank restart regression is unchanged. Final CI qualification at
3d7e08d: all 12 Python shards and all 4 C++ test variants passed. The 45-case restart-progress suite, including both real two-rank Gloo cases and the fallback tests, passed in Python shard 5. The unchanged single-process-to-two-rank restart regression passed in Python shard 12. Actual CUDA test jobs were skipped.Relocation follow-up validation at
20a9107: 220 tests and 3 subtests passed on the CPU build, including copied directory/HDF5/LMDB multitask restart with EMA, strict default rejection, explicit reset equivalence to legacy model/optimizer/LR/step restart, all-task/RNG isolation, malformed-envelope rejection, and schema checks. Ruff, formatting, isort, and whitespace checks passed. The two real Gloo tests were deselected locally because of the previously established socket restriction; GPU tests were not run for this follow-up. The CI qualification above remains specific to the older3d7e08dhead, not this new commit.Refs #5814.
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