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fix(pt/pd): fix incompatibility between AutoBatchSize and eval hooks #5181

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6b4ca59
fix(pt/pd): fix incompatibility between AutoBatchSize and eval hooks
njzjz Jan 29, 2026
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[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] Jan 29, 2026
01de666
apply Copilot's suggestions
njzjz Jan 29, 2026
232651b
Merge branch 'eval_desc_auto_batch_size' of https://github.com/njzjz/…
njzjz Jan 29, 2026
72c4e36
rm retry
njzjz Jan 29, 2026
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[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] Jan 29, 2026
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77 changes: 55 additions & 22 deletions deepmd/pd/infer/deep_eval.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -64,6 +64,9 @@
to_numpy_array,
to_paddle_tensor,
)
from deepmd.utils.batch_size import (
RetrySignal,
)
from deepmd.utils.econf_embd import (
sort_element_type,
)
Expand Down Expand Up @@ -823,18 +826,33 @@ def eval_descriptor(
model = (
self.dp.model["Default"] if isinstance(self.dp, ModelWrapper) else self.dp
)
if self.auto_batch_size is not None:
self.auto_batch_size.set_oom_retry_mode(True)
model.set_eval_descriptor_hook(True)
self.eval(
coords,
cells,
atom_types,
atomic=False,
fparam=fparam,
aparam=aparam,
**kwargs,
)
descriptor = model.eval_descriptor()
model.set_eval_descriptor_hook(False)
try:
self.eval(
coords,
cells,
atom_types,
atomic=False,
fparam=fparam,
aparam=aparam,
**kwargs,
)
except RetrySignal:
return self.eval_descriptor(
coords,
cells,
atom_types,
fparam=fparam,
aparam=aparam,
**kwargs,
)
finally:
descriptor = model.eval_descriptor()
model.set_eval_descriptor_hook(False)
if self.auto_batch_size is not None:
self.auto_batch_size.set_oom_retry_mode(False)
return to_numpy_array(descriptor)

def eval_fitting_last_layer(
Expand Down Expand Up @@ -878,16 +896,31 @@ def eval_fitting_last_layer(
Fitting output before last layer.
"""
model = self.dp.model["Default"]
if self.auto_batch_size is not None:
self.auto_batch_size.set_oom_retry_mode(True)
model.set_eval_fitting_last_layer_hook(True)
self.eval(
coords,
cells,
atom_types,
atomic=False,
fparam=fparam,
aparam=aparam,
**kwargs,
)
fitting_net = model.eval_fitting_last_layer()
model.set_eval_fitting_last_layer_hook(False)
try:
self.eval(
coords,
cells,
atom_types,
atomic=False,
fparam=fparam,
aparam=aparam,
**kwargs,
)
except RetrySignal:
return self.eval_descriptor(
coords,
cells,
atom_types,
fparam=fparam,
aparam=aparam,
**kwargs,
)
finally:
fitting_net = model.eval_fitting_last_layer()
model.set_eval_fitting_last_layer_hook(False)
if self.auto_batch_size is not None:
self.auto_batch_size.set_oom_retry_mode(False)
return to_numpy_array(fitting_net)
77 changes: 55 additions & 22 deletions deepmd/pt/infer/deep_eval.py
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Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -67,6 +67,9 @@
to_numpy_array,
to_torch_tensor,
)
from deepmd.utils.batch_size import (
RetrySignal,
)
from deepmd.utils.econf_embd import (
sort_element_type,
)
Expand Down Expand Up @@ -793,18 +796,33 @@ def eval_descriptor(
Descriptors.
"""
model = self.dp.model["Default"]
if self.auto_batch_size is not None:
self.auto_batch_size.set_oom_retry_mode(True)
model.set_eval_descriptor_hook(True)
self.eval(
coords,
cells,
atom_types,
atomic=False,
fparam=fparam,
aparam=aparam,
**kwargs,
)
descriptor = model.eval_descriptor()
model.set_eval_descriptor_hook(False)
try:
self.eval(
coords,
cells,
atom_types,
atomic=False,
fparam=fparam,
aparam=aparam,
**kwargs,
)
except RetrySignal:
return self.eval_descriptor(
coords,
cells,
atom_types,
fparam=fparam,
aparam=aparam,
**kwargs,
)
finally:
descriptor = model.eval_descriptor()
model.set_eval_descriptor_hook(False)
if self.auto_batch_size is not None:
self.auto_batch_size.set_oom_retry_mode(False)
return to_numpy_array(descriptor)

def eval_fitting_last_layer(
Expand Down Expand Up @@ -848,16 +866,31 @@ def eval_fitting_last_layer(
Fitting output before last layer.
"""
model = self.dp.model["Default"]
if self.auto_batch_size is not None:
self.auto_batch_size.set_oom_retry_mode(True)
model.set_eval_fitting_last_layer_hook(True)
self.eval(
coords,
cells,
atom_types,
atomic=False,
fparam=fparam,
aparam=aparam,
**kwargs,
)
fitting_net = model.eval_fitting_last_layer()
model.set_eval_fitting_last_layer_hook(False)
try:
self.eval(
coords,
cells,
atom_types,
atomic=False,
fparam=fparam,
aparam=aparam,
**kwargs,
)
except RetrySignal:
return self.eval_descriptor(
coords,
cells,
atom_types,
fparam=fparam,
aparam=aparam,
**kwargs,
)
finally:
fitting_net = model.eval_fitting_last_layer()
model.set_eval_fitting_last_layer_hook(False)
if self.auto_batch_size is not None:
self.auto_batch_size.set_oom_retry_mode(False)
return to_numpy_array(fitting_net)
19 changes: 19 additions & 0 deletions deepmd/utils/batch_size.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -22,6 +22,10 @@
log = logging.getLogger(__name__)


class RetrySignal(Exception):
"""Signal to retry execution after OOM error."""


class AutoBatchSize(ABC):
"""This class allows DeePMD-kit to automatically decide the maximum
batch size that will not cause an OOM error.
Expand Down Expand Up @@ -75,6 +79,7 @@ def __init__(self, initial_batch_size: int = 1024, factor: float = 2.0) -> None:
)

self.factor = factor
self.oom_retry_mode = False

def execute(
self, callable: Callable, start_index: int, natoms: int
Expand Down Expand Up @@ -125,6 +130,8 @@ def execute(
) from e
# adjust the next batch size
self._adjust_batch_size(1.0 / self.factor)
if self.oom_retry_mode:
raise RetrySignal from e
return 0, None
else:
n_tot = n_batch * natoms
Expand Down Expand Up @@ -281,3 +288,15 @@ def is_oom_error(self, e: Exception) -> bool:
bool
True if the exception is an OOM error
"""

def set_oom_retry_mode(self, enable: bool) -> None:
"""Set OOM retry mode.

In OOM retry mode, all data will be re-executed.

Parameters
----------
enable : bool
True to enable OOM retry mode
"""
self.oom_retry_mode = enable