[BUG] InvalidArgumentError when using zero sel #899
Description
Summary
When using zero sel, I got an InvalidArgumentError.
Deepmd-kit version, installation way, input file, running commands, error log, etc.
version: dea7623
"descriptor": {
"type": "hybrid",
"list": [
{
"type": "se_a",
"sel": [
6,
11,
0,
6,
0,
1
],
"rcut_smth": 40.0,
"rcut": 41.0,
"neuron": [
25,
50,
100
],
"resnet_dt": false,
"axis_neuron": 12,
"exclude_types": [
[
2,
2
],
[
2,
4
],
[
4,
4
],
[
0,
2
],
[
0,
4
],
[
1,
2
],
[
1,
4
],
[
3,
2
],
[
3,
4
],
[
5,
2
],
[
5,
4
]
],
"set_davg_zero": true,
"seed": 734338485
},
{
"type": "se_a",
"sel": [
6,
11,
300,
6,
150,
1
],
"rcut_smth": 1.0,
"rcut": 9.0,
"neuron": [
25,
50,
100
],
"resnet_dt": false,
"axis_neuron": 12,
"exclude_types": [
[
2,
2
],
[
2,
4
],
[
4,
4
],
[
0,
0
],
[
0,
1
],
[
0,
3
],
[
0,
5
],
[
1,
1
],
[
1,
3
],
[
1,
5
],
[
3,
3
],
[
3,
5
],
[
5,
5
]
],
"set_davg_zero": true,
"seed": 2082083376
}
]
}Traceback (most recent call last):
File "/home/jz748/ambertools-dp/lib/python3.8/site-packages/tensorflow/python/client/session.py", line 1375, in _do_call
return fn(*args)
File "/home/jz748/ambertools-dp/lib/python3.8/site-packages/tensorflow/python/client/session.py", line 1359, in _run_fn
return self._call_tf_sessionrun(options, feed_dict, fetch_list,
File "/home/jz748/ambertools-dp/lib/python3.8/site-packages/tensorflow/python/client/session.py", line 1451, in _call_tf_sessionrun
return tf_session.TF_SessionRun_wrapper(self._session, options, feed_dict,
tensorflow.python.framework.errors_impl.InvalidArgumentError: 2 root error(s) found.
(0) Invalid argument: Incompatible shapes: [146,4,100] vs. [584,4,100]
[[{{node filter_type_2_0/add_1}}]]
[[l2_virial_test/_45]]
(1) Invalid argument: Incompatible shapes: [146,4,100] vs. [584,4,100]
[[{{node filter_type_2_0/add_1}}]]
0 successful operations.
0 derived errors ignored.
During handling of the above exception, another exception occurred:
Traceback (most recent call last):
File "/home/jz748/ambertools-dp/bin/dp", line 10, in <module>
sys.exit(main())
File "/home/jz748/ambertools-dp/lib/python3.8/site-packages/deepmd/entrypoints/main.py", line 419, in main
train(**dict_args)
File "/home/jz748/ambertools-dp/lib/python3.8/site-packages/deepmd/entrypoints/train.py", line 212, in train
_do_work(jdata, run_opt)
File "/home/jz748/ambertools-dp/lib/python3.8/site-packages/deepmd/entrypoints/train.py", line 266, in _do_work
model.train(train_data, valid_data)
File "/home/jz748/ambertools-dp/lib/python3.8/site-packages/deepmd/train/trainer.py", line 512, in train
self.valid_on_the_fly(fp, [train_batch], valid_batches, print_header=True)
File "/home/jz748/ambertools-dp/lib/python3.8/site-packages/deepmd/train/trainer.py", line 588, in valid_on_the_fly
train_results = self.get_evaluation_results(train_batches)
File "/home/jz748/ambertools-dp/lib/python3.8/site-packages/deepmd/train/trainer.py", line 640, in get_evaluation_results
results = self.loss.eval(self.sess, feed_dict, natoms)
File "/home/jz748/ambertools-dp/lib/python3.8/site-packages/deepmd/loss/ener.py", line 140, in eval
error, error_e, error_f, error_v, error_ae, error_pf = run_sess(sess, run_data, feed_dict=feed_dict)
File "/home/jz748/ambertools-dp/lib/python3.8/site-packages/deepmd/utils/sess.py", line 20, in run_sess
return sess.run(*args, **kwargs)
File "/home/jz748/ambertools-dp/lib/python3.8/site-packages/tensorflow/python/client/session.py", line 967, in run
result = self._run(None, fetches, feed_dict, options_ptr,
File "/home/jz748/ambertools-dp/lib/python3.8/site-packages/tensorflow/python/client/session.py", line 1190, in _run
results = self._do_run(handle, final_targets, final_fetches,
File "/home/jz748/ambertools-dp/lib/python3.8/site-packages/tensorflow/python/client/session.py", line 1368, in _do_run
return self._do_call(_run_fn, feeds, fetches, targets, options,
File "/home/jz748/ambertools-dp/lib/python3.8/site-packages/tensorflow/python/client/session.py", line 1394, in _do_call
raise type(e)(node_def, op, message)
tensorflow.python.framework.errors_impl.InvalidArgumentError: 2 root error(s) found.
(0) Invalid argument: Incompatible shapes: [146,4,100] vs. [584,4,100]
[[node filter_type_2_0/add_1 (defined at /lib/python3.8/site-packages/deepmd/descriptor/se_a.py:669) ]]
[[l2_virial_test/_45]]
(1) Invalid argument: Incompatible shapes: [146,4,100] vs. [584,4,100]
[[node filter_type_2_0/add_1 (defined at /lib/python3.8/site-packages/deepmd/descriptor/se_a.py:669) ]]
0 successful operations.
0 derived errors ignored.
Errors may have originated from an input operation.
Input Source operations connected to node filter_type_2_0/add_1:
filter_type_2_0/MatMul_5 (defined at /lib/python3.8/site-packages/deepmd/descriptor/se_a.py:627)
Input Source operations connected to node filter_type_2_0/add_1:
filter_type_2_0/MatMul_5 (defined at /lib/python3.8/site-packages/deepmd/descriptor/se_a.py:627)
Original stack trace for 'filter_type_2_0/add_1':
File "/bin/dp", line 10, in <module>
sys.exit(main())
File "/lib/python3.8/site-packages/deepmd/entrypoints/main.py", line 419, in main
train(**dict_args)
File "/lib/python3.8/site-packages/deepmd/entrypoints/train.py", line 212, in train
_do_work(jdata, run_opt)
File "/lib/python3.8/site-packages/deepmd/entrypoints/train.py", line 262, in _do_work
model.build(train_data, stop_batch)
File "/lib/python3.8/site-packages/deepmd/train/trainer.py", line 316, in build
self._build_network(data)
File "/lib/python3.8/site-packages/deepmd/train/trainer.py", line 343, in _build_network
= self.model.build (self.place_holders['coord'],
File "/lib/python3.8/site-packages/deepmd/model/ener.py", line 154, in build
= self.descrpt.build(coord_,
File "/lib/python3.8/site-packages/deepmd/descriptor/hybrid.py", line 173, in build
dout = ii.build(coord_, atype_, natoms, box_, mesh, input_dict, suffix=suffix+f'_{idx}', reuse=reuse)
File "/lib/python3.8/site-packages/deepmd/descriptor/se_a.py", line 377, in build
self.dout, self.qmat = self._pass_filter(self.descrpt_reshape,
File "/lib/python3.8/site-packages/deepmd/descriptor/se_a.py", line 468, in _pass_filter
layer, qmat = self._filter(tf.cast(inputs_i, self.filter_precision), type_i, name='filter_type_'+str(type_i)+suffix, natoms=natoms, reuse=reuse, trainable = trainable, activation_fn = self.filter_activation_fn)
File "/lib/python3.8/site-packages/deepmd/descriptor/se_a.py", line 669, in _filter
xyz_scatter_1+= ret
File "/lib/python3.8/site-packages/tensorflow/python/ops/math_ops.py", line 1164, in binary_op_wrapper
return func(x, y, name=name)
File "/lib/python3.8/site-packages/tensorflow/python/util/dispatch.py", line 201, in wrapper
return target(*args, **kwargs)
File "/lib/python3.8/site-packages/tensorflow/python/ops/math_ops.py", line 1486, in _add_dispatch
return gen_math_ops.add_v2(x, y, name=name)
File "/lib/python3.8/site-packages/tensorflow/python/ops/gen_math_ops.py", line 481, in add_v2
_, _, _op, _outputs = _op_def_library._apply_op_helper(
File "/lib/python3.8/site-packages/tensorflow/python/framework/op_def_library.py", line 748, in _apply_op_helper
op = g._create_op_internal(op_type_name, inputs, dtypes=None,
File "/lib/python3.8/site-packages/tensorflow/python/framework/ops.py", line 3528, in _create_op_internal
ret = Operation(
File "/lib/python3.8/site-packages/tensorflow/python/framework/ops.py", line 1990, in __init__
self._traceback = tf_stack.extract_stack()