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feat(train): shared MetricAccumulator for disp_avg intervals - #6065

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OutisLi-Bot:feat/5819-disp-avg-metric-accumulator

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@OutisLi-Bot OutisLi-Bot commented Oct 9, 2026 •

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Summary

Implements training.disp_avg interval aggregation in the shared training stack (#5819).

  • Introduce backend-neutral MetricAccumulator under deepmd/dpmodel/train (alias TrainingMetricAccumulator).
  • Training steps use unit weight; validation batches use atom weight via the same accumulator in PT and pt_expt.
  • Optional-label NaNs are excluded from per-metric means so they cannot poison an interval.
  • Distributed runs all-reduce packed sums/weights/observation counts only at display boundaries (deepmd/pt_expt/train/metrics.py), hooked from AbstractTrainer.synchronize_metric_accumulator and the legacy PT loop.
  • Preserve disp_avg=false instantaneous reporting and fix(disp): div 0 error when using disp_avg under multitask #5809 unsampled-task safeguards.

Tests

pytest source/tests/common/dpmodel/test_train_metrics.py \
       source/tests/common/dpmodel/test_train_abstract_trainer.py \
       source/tests/pt_expt/train/test_metric_reduce.py \
       source/tests/common/test_disp_avg.py -q

34 passed locally.

Refs #5819 #5755

Summary by CodeRabbit

  • New Features
    • Training metrics are averaged separately by task and support weighted observations, including validation metrics weighted by the number of real atoms.
    • In distributed training, metric totals are combined across processes before interval averages are displayed.
  • Bug Fixes
    • Missing or NaN metric values are excluded from averages; metrics without valid observations display as NaN.
    • Validation with no processed batches returns an empty result.
  • Documentation
    • Clarified how interval and validation metrics are averaged and displayed, including behavior for empty intervals and distributed training.

OutisLi-Bot and others added 2 commits October 9, 2026 23:52
Generalize training display aggregation into a weighted MetricAccumulator
used by both PT and pt_expt. Training steps keep unit weight; validation
batches use atom weights. NaN optional-label metrics are excluded from
per-metric means instead of poisoning the interval. Distributed runs
all-reduce packed sums, weights, and observation counts only at display
boundaries.

Refs deepmodeling#5819 deepmodeling#5755
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Review in Change Stack →Review in Change Stack →

No actionable comments were generated in the recent review. 🎉

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Reviewing files that changed from the base of the PR and between b51e6ed and 0ff5704.


📒 Files selected for processing (2)
  • deepmd/dpmodel/train/metrics.py
  • source/tests/common/dpmodel/test_train_metrics.py

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📝 Walkthrough

Walkthrough

MetricAccumulator adds weighted per-metric averages, NaN exclusion, observation counts, and flat-state exchange. Both training implementations use it for atom-weighted validation metrics. Distributed training synchronizes accumulated metrics at display boundaries.

Changes

Weighted Training Metrics

Layer / File(s) Summary
Define weighted metric accumulation
deepmd/dpmodel/train/metrics.py, deepmd/dpmodel/train/__init__.py, source/tests/common/dpmodel/test_train_metrics.py
MetricAccumulator tracks per-task observation counts and per-metric weighted sums. Missing or NaN values and non-positive weights do not add to metric totals. Flat-state methods support combining state, and the former class name remains an alias. Tests cover weighting, NaN handling, counts, and state merging.
Apply weighted accumulation to validation
deepmd/pt/train/training.py, deepmd/pt_expt/train/training.py, deepmd/utils/argcheck.py
Both training implementations weight validation metrics by real-atom count, exclude l2_ metrics, and return {} when no batch is processed. The disp_avg documentation describes metric averaging and distributed reduction at display boundaries.
Synchronize training metric windows
deepmd/dpmodel/train/trainer.py, deepmd/pt/train/training.py, deepmd/pt_expt/train/metrics.py, deepmd/pt_expt/train/training.py, source/tests/pt_expt/train/test_metric_reduce.py
AbstractTrainer.run calls a synchronization hook at each display boundary. The Torch trainer reduces packed accumulator state across ranks when distributed execution is active. Tests cover behavior without a process group and collective-device selection.

Priority: ➖ Normal

Estimated code review effort: 3 (Moderate) | ~20 minutes

Change: Feature

Sequence Diagram(s)

sequenceDiagram
  participant AbstractTrainer
  participant Trainer
  participant all_reduce_metric_accumulator
  participant DistributedProcessGroup
  AbstractTrainer->>Trainer: Call synchronize_metric_accumulator() at display boundary
  Trainer->>all_reduce_metric_accumulator: Reduce accumulator when world_size > 1
  all_reduce_metric_accumulator->>DistributedProcessGroup: Sum packed metric state
  DistributedProcessGroup-->>all_reduce_metric_accumulator: Return summed state
  all_reduce_metric_accumulator->>Trainer: Load reduced state
Loading

Merge Risk: ⚪ Minimal · up to 0ff57

The reviewed metric changes preserve the examined reporting and validation behavior, with no actionable merge-blocking regression established.

Pre-merge checks | Passed 4 | Failed 1

❌ Failed checks (1 warning)

Check name Status Explanation Resolution
Docstring Coverage Warning Docstring coverage is 55.56% which is insufficient. The required threshold is 80.00%. Docstring coverage is scoped to functions touched by this diff. Analyzed 45 functions across 9 files. Write docstrings for the functions missing them to satisfy the coverage threshold.
✅ Passed checks (4 passed)
Check name Status Explanation
Description Check Passed Check skipped - CodeRabbit’s high-level summary is enabled.
Title check Passed The title clearly and concisely describes the main change: introducing a shared MetricAccumulator for disp_avg interval reporting across training backends.
Linked Issues check Passed Check skipped because no linked issues were found for this pull request.
Out of Scope Changes check Passed Check skipped because no linked issues were found for this pull request.


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Actionable comments posted: 2


  • 🪄 Fix CodeRabbit comments on this PR
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Inline comments:
Review comments at @deepmd/dpmodel/train/metrics.py:
- Line 38: Update the NaN check used by MetricAccumulator.add to use a
backend-aware tensor operation instead of converting each value with
float(value), keeping CUDA checks on-device during training steps while
preserving NaN exclusion behavior.

Review comments at @deepmd/pt_expt/train/metrics.py:
- Around line 54-59: Update _state_device to select a device compatible with the
active process group and rank, rather than falling back to CPU when packed
contains no tensors. Ensure ranks with all-NaN windows use the same
collective-compatible device as ranks with finite values.

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📥 Commits

Reviewing files that changed from the base of the PR and between 64d3266 and a7d5340.

📒 Files selected for processing (9)
  • deepmd/dpmodel/train/__init__.py
  • deepmd/dpmodel/train/metrics.py
  • deepmd/dpmodel/train/trainer.py
  • deepmd/pt/train/training.py
  • deepmd/pt_expt/train/metrics.py
  • deepmd/pt_expt/train/training.py
  • deepmd/utils/argcheck.py
  • source/tests/common/dpmodel/test_train_metrics.py
  • source/tests/pt_expt/train/test_metric_reduce.py

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Comment thread deepmd/dpmodel/train/metrics.py Outdated
Comment thread deepmd/pt_expt/train/metrics.py Outdated
OutisLi-Bot and others added 3 commits October 9, 2026 23:59
NaN filtering on add only inspects host scalars (None/float/int/0-d
NumPy). Present device metrics stay on-device until average() or a
display-boundary all-reduce; optional-label gaps already arrive as host
nan from display_if_exist.

Refs deepmodeling#5819
Host-only windows left _state_device on CPU while other ranks used CUDA,
which breaks NCCL collectives. Choose the device from the group backend
and this rank's current CUDA device instead.
@codecov

codecov Bot commented Oct 9, 2026 •

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Codecov Report

❌ Patch coverage is 90.76923% with 12 lines in your changes missing coverage. Please review.
✅ Project coverage is 77.60%. Comparing base (64d3266) to head (0ff5704).

Files with missing lines Patch % Lines
deepmd/dpmodel/train/metrics.py 91.13% 7 Missing ⚠️
deepmd/pt_expt/train/metrics.py 90.90% 2 Missing ⚠️
deepmd/pt_expt/train/training.py 84.61% 2 Missing ⚠️
deepmd/pt/train/training.py 92.30% 1 Missing ⚠️
Additional details and impacted files
@@            Coverage Diff             @@
##           master    #6065      +/-   ##
==========================================
- Coverage   77.85%   77.60%   -0.25%     
==========================================
  Files        1170     1171       +1     
  Lines      140914   141007      +93     
  Branches     5056     5062       +6     
==========================================
- Hits       109707   109435     -272     
- Misses      29323    29690     +367     
+ Partials     1884     1882       -2     

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Move Mapping/Sequence under TYPE_CHECKING and mark flat_state zip strict.

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