debug-gradient-flow

name: debug-gradient-flow description: Diagnose gradient flow issues in training, especially for compiled models (torch.compile/make_fx). Systematically isolates which loss components (energy, force, virial) contribute gradients to which parameters, and identifies where the gradient chain breaks. license: LGPL-3.0-or-later metadata: author: deepmd-kit version: '1.0'

Debugging Gradient Flow in Training

Use this method when a loss component (force, virial, energy) does not decrease during training, or when compiled model training diverges from uncompiled training.

When to use

• A loss term (e.g. rmse_f, rmse_v) stays flat or NaN during training
• Compiled training (enable_compile=True) behaves differently from uncompiled
• After adding a new loss component or model output
• After changes to make_fx tracing, torch.compile, or autograd.grad code paths

Method: Per-component gradient isolation

The core technique: zero out all loss terms except one, run loss.backward(), and count which model parameters receive non-zero gradients. Compare across uncompiled and compiled paths to pinpoint where gradients are lost.

Step 1: Write a gradient probe script

Create a script that constructs a trainer, injects labels if needed, and reports per-parameter gradient status:

def check_grad(trainer, label_overrides=None):
    trainer.wrapper.train()
    trainer.optimizer.zero_grad(set_to_none=True)
    inp, lab = trainer.get_data(is_train=True)
    lr = trainer.scheduler.get_last_lr()[0]

    # Override labels to isolate a single loss component
    if label_overrides:
        lab.update(label_overrides)

    _, loss, more_loss = trainer.wrapper(**inp, cur_lr=lr, label=lab)
    loss.backward()

    status = {}
    for name, p in trainer.wrapper.named_parameters():
        if p.requires_grad:
            has_grad = p.grad is not None and p.grad.abs().sum() > 0
            status[name] = has_grad
    return status

Step 2: Run for each loss component in isolation

Test each loss component separately by zeroing out the others:

scenarios = {
    "energy only": {"find_force": 0.0, "find_virial": 0.0},
    "force only": {"find_energy": 0.0, "find_virial": 0.0},
    "virial only": {
        "find_energy": 0.0,
        "find_force": 0.0,
        "virial": torch.randn(nframes, 9, ...),  # inject if data lacks virial
        "find_virial": 1.0,
    },
    "all losses": {
        "virial": torch.randn(nframes, 9, ...),
        "find_virial": 1.0,
    },
}

If training data lacks virial labels, inject synthetic ones — the numerical values don't matter, only gradient flow matters.

Step 3: Compare compiled vs uncompiled

Run each scenario for both compiled and uncompiled trainers. Present results as a table:

                       Uncompiled  Compiled
energy only:           22/22       22/22
force only:            20/22       16/22    <-- problem
virial only:           20/22       16/22    <-- problem
all losses:            22/22       22/22    <-- OK in practice

Key interpretations:

• Same count, both paths: gradient flow is correct
• Compiled < Uncompiled: make_fx or torch.compile breaks some gradient paths
• 0 grads in compiled: catastrophic failure (e.g. wrong create_graph, wrong backend)
• "all losses" is OK but isolated isn't: the missing grads are covered by other loss terms; may be acceptable

Step 4: Identify affected parameters

When compiled has fewer grads, print the per-parameter diff:

print(f"{'Parameter':<60} {'Uncompiled':>10} {'Compiled':>10}")
for name in sorted(status_uncompiled):
    uc = "GRAD" if status_uncompiled[name] else "-"
    cc = "GRAD" if status_compiled[name] else "-"
    marker = " <-- DIFF" if uc != cc else ""
    print(f"{name:<60} {uc:>10} {cc:>10}{marker}")

This tells you exactly which layers lose gradients and helps locate the broken link in the computation graph.

Step 5: Bisect the cause

If compiled has fewer grads, test these layers in order:

# Test make_fx only (no torch.compile)
traced = make_fx(fn)(ext_coord, ext_atype, nlist, mapping, fparam, aparam)
# Use traced directly instead of torch.compile(traced)

# Test different backends
for backend in ["eager", "aot_eager", "inductor"]:
    compiled = torch.compile(traced, backend=backend, dynamic=False)
    # ... run gradient check

Common root causes

1. create_graph=False during tracing

Symptom: force/virial loss doesn't decrease; 0 params get grad from force/virial loss.

Cause: model.eval() before make_fx tracing makes create_graph=self.training evaluate to False. The autograd.grad that computes force is traced without graph creation, so the force tensor is detached from model parameters.

Fix: model.train() before make_fx tracing.

Location: _trace_and_compile in deepmd/pt_expt/train/training.py

2. torch.compile inductor backend kills second-order gradients

Symptom: force/virial loss doesn't decrease; 0 params get grad with inductor, but eager/aot_eager work fine.

Cause: The inductor backend's graph lowering doesn't support backward through make_fx-decomposed autograd.grad ops.

Fix: Default to aot_eager backend.

3. Ghost force contributions discarded

Symptom: force values differ between compiled and uncompiled models.

Cause: Using extended_force[:, :nloc, :] (slice) instead of scatter-summing ghost atom contributions back to local atoms via mapping.

Fix: torch.zeros(...).scatter_add_(1, mapping_idx, extended_force[:, :actual_nall, :])

4. Virial RMSE normalization mismatch

Symptom: rmse_v values differ between backends by a factor of natoms.

Cause: dpmodel rmse_v = sqrt(l2_virial_loss) missing * atom_norm normalization that other backends apply.

Fix: rmse_v = sqrt(l2_virial_loss) * atom_norm

Verification

After fixing, always verify:

1. Gradient count matches: uncompiled and compiled should have the same number of params with grad for each isolated loss component
2. Numerical consistency: compiled model energy/force/virial should match uncompiled to float precision (atol=1e-10, rtol=1e-10)
3. Loss decreases: run a few training steps and verify rmse_f / rmse_v actually decrease
4. Regression test: add a test that catches the bug by reverting the fix and confirming the test fails

# Run compiled consistency test
python -m pytest source/tests/pt_expt/test_training.py::TestCompiledConsistency -v
# Run loss consistency test
python -m pytest source/tests/consistent/loss/test_ener.py -v
# Run full training smoke test
python -m pytest source/tests/pt_expt/test_training.py -v