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pt: support multitask dp test #3573

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merged 1 commit into from
Mar 21, 2024
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iProzd
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@iProzd iProzd commented Mar 20, 2024

Fix #3471

@njzjz njzjz linked an issue Mar 20, 2024 that may be closed by this pull request
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codecov bot commented Mar 20, 2024

Codecov Report

Attention: Patch coverage is 18.18182% with 9 lines in your changes are missing coverage. Please review.

Project coverage is 77.48%. Comparing base (5aa1b89) to head (0e32dfa).

Files Patch % Lines
deepmd/pt/infer/deep_eval.py 18.18% 9 Missing ⚠️
Additional details and impacted files
@@            Coverage Diff             @@
##            devel    #3573      +/-   ##
==========================================
- Coverage   77.50%   77.48%   -0.02%     
==========================================
  Files         432      432              
  Lines       37173    37182       +9     
  Branches     1621     1620       -1     
==========================================
  Hits        28812    28812              
- Misses       7493     7502       +9     
  Partials      868      868              

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@AnguseZhang
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AnguseZhang commented Mar 20, 2024

I updated the code. But it reports,

[2024-03-20 12:29:15,385] DEEPMD WARNING To get the best performance, it is recommended to adjust the number of threads by setting the environment variables OMP_NUM_THREADS, DP_INTRA_OP_PARALLELISM_THREADS, and DP_INTER_OP_PARALLELISM_THREADS. See https://deepmd.rtfd.io/parallelism/ for more information.
Traceback (most recent call last):
  File "/opt/deepmd-kit-3.0.0/bin/dp", line 8, in <module>
    sys.exit(main())
  File "/opt/deepmd-kit-3.0.0/lib/python3.10/site-packages/deepmd/main.py", line 807, in main
    deepmd_main(args)
  File "/opt/deepmd-kit-3.0.0/lib/python3.10/site-packages/deepmd/entrypoints/main.py", line 64, in main
    test(**dict_args)
  File "/opt/deepmd-kit-3.0.0/lib/python3.10/site-packages/deepmd/entrypoints/test.py", line 130, in test
    dp = DeepEval(model, head=head)
  File "/opt/deepmd-kit-3.0.0/lib/python3.10/site-packages/deepmd/infer/deep_eval.py", line 307, in __new__
    deep_eval = DeepEvalBackend(
  File "/opt/deepmd-kit-3.0.0/lib/python3.10/site-packages/deepmd/pt/infer/deep_eval.py", line 122, in __init__
    self.dp.load_state_dict(state_dict)
  File "/opt/deepmd-kit-3.0.0/lib/python3.10/site-packages/torch/nn/modules/module.py", line 2041, in load_state_dict
    raise RuntimeError('Error(s) in loading state_dict for {}:\n\t{}'.format(
RuntimeError: Error(s) in loading state_dict for ModelWrapper:
        Missing key(s) in state_dict: "model.Default.atomic_model.descriptor.repinit.mean", "model.Default.atomic_model.descriptor.repinit.stddev", "model.Default.atomic_model.descriptor.repinit.filter_layers.0.deep_layers.0.matrix", "model.Default.atomic_model.descriptor.repinit.filter_layers.0.deep_layers.0.bias", "model.Default.atomic_model.descriptor.repinit.filter_layers.0.deep_layers.1.matrix", "model.Default.atomic_model.descriptor.repinit.filter_layers.0.deep_layers.1.bias", "model.Default.atomic_model.descriptor.repinit.filter_layers.0.deep_layers.2.matrix", "model.Default.atomic_model.descriptor.repinit.filter_layers.0.deep_layers.2.bias", "model.Default.atomic_model.descriptor.repformers.mean", "model.Default.atomic_model.descriptor.repformers.stddev", "model.Default.atomic_model.descriptor.repformers.g2_embd.matrix", "model.Default.atomic_model.descriptor.repformers.g2_embd.bias", "model.Default.atomic_model.descriptor.repformers.layers.0.linear1.matrix", "model.Default.atomic_model.descriptor.repformers.layers.0.linear1.bias", "model.Default.atomic_model.descriptor.repformers.layers.0.linear2.matrix", "model.Default.atomic_model.descriptor.repformers.layers.0.linear2.bias", "model.Default.atomic_model.descriptor.repformers.layers.0.proj_g1g2.matrix", "model.Default.atomic_model.descriptor.repformers.layers.0.proj_g1g1g2.matrix", "model.Default.atomic_model.descriptor.repformers.layers.0.attn2g_map.mapqk.matrix", "model.Default.atomic_model.descriptor.repformers.layers.0.attn2_mh_apply.mapv.matrix", "model.Default.atomic_model.descriptor.repformers.layers.0.attn2_mh_apply.head_map.matrix", "model.Default.atomic_model.descriptor.repformers.layers.0.attn2_mh_apply.head_map.bias", "model.Default.atomic_model.descriptor.repformers.layers.0.attn2_lm.weight", "model.Default.atomic_model.descriptor.repformers.layers.0.attn2_lm.bias", "model.Default.atomic_model.descriptor.repformers.layers.0.loc_attn.mapq.matrix", "model.Default.atomic_model.descriptor.repformers.layers.0.loc_attn.mapkv.matrix", "model.Default.atomic_model.descriptor.repformers.layers.0.loc_attn.head_map.matrix", "model.Default.atomic_model.descriptor.repformers.layers.0.loc_attn.head_map.bias", "model.Default.atomic_model.descriptor.repformers.layers.1.linear1.matrix", "model.Default.atomic_model.descriptor.repformers.layers.1.linear1.bias", "model.Default.atomic_model.descriptor.repformers.layers.1.linear2.matrix", "model.Default.atomic_model.descriptor.repformers.layers.1.linear2.bias", "model.Default.atomic_model.descriptor.repformers.layers.1.proj_g1g2.matrix", "model.Default.atomic_model.descriptor.repformers.layers.1.proj_g1g1g2.matrix", "model.Default.atomic_model.descriptor.repformers.layers.1.attn2g_map.mapqk.matrix", "model.Default.atomic_model.descriptor.repformers.layers.1.attn2_mh_apply.mapv.matrix", "model.Default.atomic_model.descriptor.repformers.layers.1.attn2_mh_apply.head_map.matrix", "model.Default.atomic_model.descriptor.repformers.layers.1.attn2_mh_apply.head_map.bias", "model.Default.atomic_model.descriptor.repformers.layers.1.attn2_lm.weight", "model.Default.atomic_model.descriptor.repformers.layers.1.attn2_lm.bias", "model.Default.atomic_model.descriptor.repformers.layers.1.loc_attn.mapq.matrix", "model.Default.atomic_model.descriptor.repformers.layers.1.loc_attn.mapkv.matrix", "model.Default.atomic_model.descriptor.repformers.layers.1.loc_attn.head_map.matrix", "model.Default.atomic_model.descriptor.repformers.layers.1.loc_attn.head_map.bias", "model.Default.atomic_model.descriptor.repformers.layers.2.linear1.matrix", "model.Default.atomic_model.descriptor.repformers.layers.2.linear1.bias", "model.Default.atomic_model.descriptor.repformers.layers.2.linear2.matrix", "model.Default.atomic_model.descriptor.repformers.layers.2.linear2.bias", "model.Default.atomic_model.descriptor.repformers.layers.2.proj_g1g2.matrix", "model.Default.atomic_model.descriptor.repformers.layers.2.proj_g1g1g2.matrix", "model.Default.atomic_model.descriptor.repformers.layers.2.attn2g_map.mapqk.matrix", "model.Default.atomic_model.descriptor.repformers.layers.2.attn2_mh_apply.mapv.matrix", "model.Default.atomic_model.descriptor.repformers.layers.2.attn2_mh_apply.head_map.matrix", "model.Default.atomic_model.descriptor.repformers.layers.2.attn2_mh_apply.head_map.bias", "model.Default.atomic_model.descriptor.repformers.layers.2.attn2_lm.weight", "model.Default.atomic_model.descriptor.repformers.layers.2.attn2_lm.bias", "model.Default.atomic_model.descriptor.repformers.layers.2.loc_attn.mapq.matrix", "model.Default.atomic_model.descriptor.repformers.layers.2.loc_attn.mapkv.matrix", "model.Default.atomic_model.descriptor.repformers.layers.2.loc_attn.head_map.matrix", "model.Default.atomic_model.descriptor.repformers.layers.2.loc_attn.head_map.bias", "model.Default.atomic_model.descriptor.repformers.layers.3.linear1.matrix", "model.Default.atomic_model.descriptor.repformers.layers.3.linear1.bias", "model.Default.atomic_model.descriptor.repformers.layers.3.linear2.matrix", "model.Default.atomic_model.descriptor.repformers.layers.3.linear2.bias", "model.Default.atomic_model.descriptor.repformers.layers.3.proj_g1g2.matrix", "model.Default.atomic_model.descriptor.repformers.layers.3.proj_g1g1g2.matrix", "model.Default.atomic_model.descriptor.repformers.layers.3.attn2g_map.mapqk.matrix", "model.Default.atomic_model.descriptor.repformers.layers.3.attn2_mh_apply.mapv.matrix", "model.Default.atomic_model.descriptor.repformers.layers.3.attn2_mh_apply.head_map.matrix", "model.Default.atomic_model.descriptor.repformers.layers.3.attn2_mh_apply.head_map.bias", "model.Default.atomic_model.descriptor.repformers.layers.3.attn2_lm.weight", "model.Default.atomic_model.descriptor.repformers.layers.3.attn2_lm.bias", "model.Default.atomic_model.descriptor.repformers.layers.3.loc_attn.mapq.matrix", "model.Default.atomic_model.descriptor.repformers.layers.3.loc_attn.mapkv.matrix", "model.Default.atomic_model.descriptor.repformers.layers.3.loc_attn.head_map.matrix", "model.Default.atomic_model.descriptor.repformers.layers.3.loc_attn.head_map.bias", "model.Default.atomic_model.descriptor.repformers.layers.4.linear1.matrix", "model.Default.atomic_model.descriptor.repformers.layers.4.linear1.bias", "model.Default.atomic_model.descriptor.repformers.layers.4.linear2.matrix", "model.Default.atomic_model.descriptor.repformers.layers.4.linear2.bias", "model.Default.atomic_model.descriptor.repformers.layers.4.proj_g1g2.matrix", "model.Default.atomic_model.descriptor.repformers.layers.4.proj_g1g1g2.matrix", "model.Default.atomic_model.descriptor.repformers.layers.4.attn2g_map.mapqk.matrix", "model.Default.atomic_model.descriptor.repformers.layers.4.attn2_mh_apply.mapv.matrix", "model.Default.atomic_model.descriptor.repformers.layers.4.attn2_mh_apply.head_map.matrix", "model.Default.atomic_model.descriptor.repformers.layers.4.attn2_mh_apply.head_map.bias", "model.Default.atomic_model.descriptor.repformers.layers.4.attn2_lm.weight", "model.Default.atomic_model.descriptor.repformers.layers.4.attn2_lm.bias", "model.Default.atomic_model.descriptor.repformers.layers.4.loc_attn.mapq.matrix", "model.Default.atomic_model.descriptor.repformers.layers.4.loc_attn.mapkv.matrix", "model.Default.atomic_model.descriptor.repformers.layers.4.loc_attn.head_map.matrix", "model.Default.atomic_model.descriptor.repformers.layers.4.loc_attn.head_map.bias", "model.Default.atomic_model.descriptor.repformers.layers.5.linear1.matrix", "model.Default.atomic_model.descriptor.repformers.layers.5.linear1.bias", "model.Default.atomic_model.descriptor.repformers.layers.5.linear2.matrix", "model.Default.atomic_model.descriptor.repformers.layers.5.linear2.bias", "model.Default.atomic_model.descriptor.repformers.layers.5.proj_g1g2.matrix", "model.Default.atomic_model.descriptor.repformers.layers.5.proj_g1g1g2.matrix", "model.Default.atomic_model.descriptor.repformers.layers.5.attn2g_map.mapqk.matrix", "model.Default.atomic_model.descriptor.repformers.layers.5.attn2_mh_apply.mapv.matrix", "model.Default.atomic_model.descriptor.repformers.layers.5.attn2_mh_apply.head_map.matrix", "model.Default.atomic_model.descriptor.repformers.layers.5.attn2_mh_apply.head_map.bias", "model.Default.atomic_model.descriptor.repformers.layers.5.attn2_lm.weight", "model.Default.atomic_model.descriptor.repformers.layers.5.attn2_lm.bias", "model.Default.atomic_model.descriptor.repformers.layers.5.loc_attn.mapq.matrix", "model.Default.atomic_model.descriptor.repformers.layers.5.loc_attn.mapkv.matrix", "model.Default.atomic_model.descriptor.repformers.layers.5.loc_attn.head_map.matrix", "model.Default.atomic_model.descriptor.repformers.layers.5.loc_attn.head_map.bias", "model.Default.atomic_model.descriptor.repformers.layers.6.linear1.matrix", "model.Default.atomic_model.descriptor.repformers.layers.6.linear1.bias", "model.Default.atomic_model.descriptor.repformers.layers.6.linear2.matrix", "model.Default.atomic_model.descriptor.repformers.layers.6.linear2.bias", "model.Default.atomic_model.descriptor.repformers.layers.6.proj_g1g2.matrix", "model.Default.atomic_model.descriptor.repformers.layers.6.proj_g1g1g2.matrix", "model.Default.atomic_model.descriptor.repformers.layers.6.attn2g_map.mapqk.matrix", "model.Default.atomic_model.descriptor.repformers.layers.6.attn2_mh_apply.mapv.matrix", "model.Default.atomic_model.descriptor.repformers.layers.6.attn2_mh_apply.head_map.matrix", "model.Default.atomic_model.descriptor.repformers.layers.6.attn2_mh_apply.head_map.bias", "model.Default.atomic_model.descriptor.repformers.layers.6.attn2_lm.weight", "model.Default.atomic_model.descriptor.repformers.layers.6.attn2_lm.bias", "model.Default.atomic_model.descriptor.repformers.layers.6.loc_attn.mapq.matrix", "model.Default.atomic_model.descriptor.repformers.layers.6.loc_attn.mapkv.matrix", "model.Default.atomic_model.descriptor.repformers.layers.6.loc_attn.head_map.matrix", "model.Default.atomic_model.descriptor.repformers.layers.6.loc_attn.head_map.bias", "model.Default.atomic_model.descriptor.repformers.layers.7.linear1.matrix", "model.Default.atomic_model.descriptor.repformers.layers.7.linear1.bias", "model.Default.atomic_model.descriptor.repformers.layers.7.linear2.matrix", "model.Default.atomic_model.descriptor.repformers.layers.7.linear2.bias", "model.Default.atomic_model.descriptor.repformers.layers.7.proj_g1g2.matrix", "model.Default.atomic_model.descriptor.repformers.layers.7.proj_g1g1g2.matrix", "model.Default.atomic_model.descriptor.repformers.layers.7.attn2g_map.mapqk.matrix", "model.Default.atomic_model.descriptor.repformers.layers.7.attn2_mh_apply.mapv.matrix", "model.Default.atomic_model.descriptor.repformers.layers.7.attn2_mh_apply.head_map.matrix", "model.Default.atomic_model.descriptor.repformers.layers.7.attn2_mh_apply.head_map.bias", "model.Default.atomic_model.descriptor.repformers.layers.7.attn2_lm.weight", "model.Default.atomic_model.descriptor.repformers.layers.7.attn2_lm.bias", "model.Default.atomic_model.descriptor.repformers.layers.7.loc_attn.mapq.matrix", "model.Default.atomic_model.descriptor.repformers.layers.7.loc_attn.mapkv.matrix", "model.Default.atomic_model.descriptor.repformers.layers.7.loc_attn.head_map.matrix", "model.Default.atomic_model.descriptor.repformers.layers.7.loc_attn.head_map.bias", "model.Default.atomic_model.descriptor.repformers.layers.8.linear1.matrix", "model.Default.atomic_model.descriptor.repformers.layers.8.linear1.bias", "model.Default.atomic_model.descriptor.repformers.layers.8.linear2.matrix", "model.Default.atomic_model.descriptor.repformers.layers.8.linear2.bias", "model.Default.atomic_model.descriptor.repformers.layers.8.proj_g1g2.matrix", "model.Default.atomic_model.descriptor.repformers.layers.8.proj_g1g1g2.matrix", "model.Default.atomic_model.descriptor.repformers.layers.8.attn2g_map.mapqk.matrix", "model.Default.atomic_model.descriptor.repformers.layers.8.attn2_mh_apply.mapv.matrix", "model.Default.atomic_model.descriptor.repformers.layers.8.attn2_mh_apply.head_map.matrix", "model.Default.atomic_model.descriptor.repformers.layers.8.attn2_mh_apply.head_map.bias", "model.Default.atomic_model.descriptor.repformers.layers.8.attn2_lm.weight", "model.Default.atomic_model.descriptor.repformers.layers.8.attn2_lm.bias", "model.Default.atomic_model.descriptor.repformers.layers.8.loc_attn.mapq.matrix", "model.Default.atomic_model.descriptor.repformers.layers.8.loc_attn.mapkv.matrix", "model.Default.atomic_model.descriptor.repformers.layers.8.loc_attn.head_map.matrix", "model.Default.atomic_model.descriptor.repformers.layers.8.loc_attn.head_map.bias", "model.Default.atomic_model.descriptor.repformers.layers.9.linear1.matrix", "model.Default.atomic_model.descriptor.repformers.layers.9.linear1.bias", "model.Default.atomic_model.descriptor.repformers.layers.9.linear2.matrix", "model.Default.atomic_model.descriptor.repformers.layers.9.linear2.bias", "model.Default.atomic_model.descriptor.repformers.layers.9.proj_g1g2.matrix", "model.Default.atomic_model.descriptor.repformers.layers.9.proj_g1g1g2.matrix", "model.Default.atomic_model.descriptor.repformers.layers.9.attn2g_map.mapqk.matrix", "model.Default.atomic_model.descriptor.repformers.layers.9.attn2_mh_apply.mapv.matrix", "model.Default.atomic_model.descriptor.repformers.layers.9.attn2_mh_apply.head_map.matrix", "model.Default.atomic_model.descriptor.repformers.layers.9.attn2_mh_apply.head_map.bias", "model.Default.atomic_model.descriptor.repformers.layers.9.attn2_lm.weight", "model.Default.atomic_model.descriptor.repformers.layers.9.attn2_lm.bias", "model.Default.atomic_model.descriptor.repformers.layers.9.loc_attn.mapq.matrix", "model.Default.atomic_model.descriptor.repformers.layers.9.loc_attn.mapkv.matrix", "model.Default.atomic_model.descriptor.repformers.layers.9.loc_attn.head_map.matrix", "model.Default.atomic_model.descriptor.repformers.layers.9.loc_attn.head_map.bias", "model.Default.atomic_model.descriptor.repformers.layers.10.linear1.matrix", "model.Default.atomic_model.descriptor.repformers.layers.10.linear1.bias", "model.Default.atomic_model.descriptor.repformers.layers.10.linear2.matrix", "model.Default.atomic_model.descriptor.repformers.layers.10.linear2.bias", "model.Default.atomic_model.descriptor.repformers.layers.10.proj_g1g2.matrix", "model.Default.atomic_model.descriptor.repformers.layers.10.proj_g1g1g2.matrix", "model.Default.atomic_model.descriptor.repformers.layers.10.attn2g_map.mapqk.matrix", "model.Default.atomic_model.descriptor.repformers.layers.10.attn2_mh_apply.mapv.matrix", "model.Default.atomic_model.descriptor.repformers.layers.10.attn2_mh_apply.head_map.matrix", "model.Default.atomic_model.descriptor.repformers.layers.10.attn2_mh_apply.head_map.bias", "model.Default.atomic_model.descriptor.repformers.layers.10.attn2_lm.weight", "model.Default.atomic_model.descriptor.repformers.layers.10.attn2_lm.bias", "model.Default.atomic_model.descriptor.repformers.layers.10.loc_attn.mapq.matrix", "model.Default.atomic_model.descriptor.repformers.layers.10.loc_attn.mapkv.matrix", "model.Default.atomic_model.descriptor.repformers.layers.10.loc_attn.head_map.matrix", "model.Default.atomic_model.descriptor.repformers.layers.10.loc_attn.head_map.bias", "model.Default.atomic_model.descriptor.repformers.layers.11.linear1.matrix", "model.Default.atomic_model.descriptor.repformers.layers.11.linear1.bias", "model.Default.atomic_model.descriptor.repformers.layers.11.proj_g1g2.matrix", "model.Default.atomic_model.descriptor.repformers.layers.11.loc_attn.mapq.matrix", "model.Default.atomic_model.descriptor.repformers.layers.11.loc_attn.mapkv.matrix", "model.Default.atomic_model.descriptor.repformers.layers.11.loc_attn.head_map.matrix", "model.Default.atomic_model.descriptor.repformers.layers.11.loc_attn.head_map.bias", "model.Default.atomic_model.descriptor.type_embedding.embedding.weight", "model.Default.atomic_model.descriptor.g1_shape_tranform.weight", "model.Default.atomic_model.fitting_net.bias_atom_e", "model.Default.atomic_model.fitting_net.filter_layers.networks.0.layers.0.matrix", "model.Default.atomic_model.fitting_net.filter_layers.networks.0.layers.0.bias", "model.Default.atomic_model.fitting_net.filter_layers.networks.0.layers.1.matrix", "model.Default.atomic_model.fitting_net.filter_layers.networks.0.layers.1.bias", "model.Default.atomic_model.fitting_net.filter_layers.networks.0.layers.1.idt", "model.Default.atomic_model.fitting_net.filter_layers.networks.0.layers.2.matrix", "model.Default.atomic_model.fitting_net.filter_layers.networks.0.layers.2.bias", "model.Default.atomic_model.fitting_net.filter_layers.networks.0.layers.2.idt", "model.Default.atomic_model.fitting_net.filter_layers.networks.0.layers.3.matrix", "model.Default.atomic_model.fitting_net.filter_layers.networks.0.layers.3.bias", "model.Default.atomic_model.fitting_net.filter_layers._networks.0.layers.0.matrix", "model.Default.atomic_model.fitting_net.filter_layers._networks.0.layers.0.bias", "model.Default.atomic_model.fitting_net.filter_layers._networks.0.layers.1.matrix", "model.Default.atomic_model.fitting_net.filter_layers._networks.0.layers.1.bias", "model.Default.atomic_model.fitting_net.filter_layers._networks.0.layers.1.idt", "model.Default.atomic_model.fitting_net.filter_layers._networks.0.layers.2.matrix", "model.Default.atomic_model.fitting_net.filter_layers._networks.0.layers.2.bias", "model.Default.atomic_model.fitting_net.filter_layers._networks.0.layers.2.idt", "model.Default.atomic_model.fitting_net.filter_layers._networks.0.layers.3.matrix", "model.Default.atomic_model.fitting_net.filter_layers._networks.0.layers.3.bias". 
        Unexpected key(s) in state_dict: "model.Default.descriptor.repinit.mean", "model.Default.descriptor.repinit.stddev", "model.Default.descriptor.repinit.filter_layers.0.deep_layers.0.matrix", "model.Default.descriptor.repinit.filter_layers.0.deep_layers.0.bias", "model.Default.descriptor.repinit.filter_layers.0.deep_layers.1.matrix", "model.Default.descriptor.repinit.filter_layers.0.deep_layers.1.bias", "model.Default.descriptor.repinit.filter_layers.0.deep_layers.2.matrix", "model.Default.descriptor.repinit.filter_layers.0.deep_layers.2.bias", "model.Default.descriptor.repformers.mean", "model.Default.descriptor.repformers.stddev", "model.Default.descriptor.repformers.g2_embd.matrix", "model.Default.descriptor.repformers.g2_embd.bias", "model.Default.descriptor.repformers.layers.0.linear1.matrix", "model.Default.descriptor.repformers.layers.0.linear1.bias", "model.Default.descriptor.repformers.layers.0.linear2.matrix", "model.Default.descriptor.repformers.layers.0.linear2.bias", "model.Default.descriptor.repformers.layers.0.proj_g1g2.matrix", "model.Default.descriptor.repformers.layers.0.proj_g1g1g2.matrix", "model.Default.descriptor.repformers.layers.0.attn2g_map.mapqk.matrix", "model.Default.descriptor.repformers.layers.0.attn2_mh_apply.mapv.matrix", "model.Default.descriptor.repformers.layers.0.attn2_mh_apply.head_map.matrix", "model.Default.descriptor.repformers.layers.0.attn2_mh_apply.head_map.bias", "model.Default.descriptor.repformers.layers.0.attn2_lm.weight", "model.Default.descriptor.repformers.layers.0.attn2_lm.bias", "model.Default.descriptor.repformers.layers.0.loc_attn.mapq.matrix", "model.Default.descriptor.repformers.layers.0.loc_attn.mapkv.matrix", "model.Default.descriptor.repformers.layers.0.loc_attn.head_map.matrix", "model.Default.descriptor.repformers.layers.0.loc_attn.head_map.bias", "model.Default.descriptor.repformers.layers.1.linear1.matrix", "model.Default.descriptor.repformers.layers.1.linear1.bias", "model.Default.descriptor.repformers.layers.1.linear2.matrix", "model.Default.descriptor.repformers.layers.1.linear2.bias", "model.Default.descriptor.repformers.layers.1.proj_g1g2.matrix", "model.Default.descriptor.repformers.layers.1.proj_g1g1g2.matrix", "model.Default.descriptor.repformers.layers.1.attn2g_map.mapqk.matrix", "model.Default.descriptor.repformers.layers.1.attn2_mh_apply.mapv.matrix", "model.Default.descriptor.repformers.layers.1.attn2_mh_apply.head_map.matrix", "model.Default.descriptor.repformers.layers.1.attn2_mh_apply.head_map.bias", "model.Default.descriptor.repformers.layers.1.attn2_lm.weight", "model.Default.descriptor.repformers.layers.1.attn2_lm.bias", "model.Default.descriptor.repformers.layers.1.loc_attn.mapq.matrix", "model.Default.descriptor.repformers.layers.1.loc_attn.mapkv.matrix", "model.Default.descriptor.repformers.layers.1.loc_attn.head_map.matrix", "model.Default.descriptor.repformers.layers.1.loc_attn.head_map.bias", "model.Default.descriptor.repformers.layers.2.linear1.matrix", "model.Default.descriptor.repformers.layers.2.linear1.bias", "model.Default.descriptor.repformers.layers.2.linear2.matrix", "model.Default.descriptor.repformers.layers.2.linear2.bias", "model.Default.descriptor.repformers.layers.2.proj_g1g2.matrix", "model.Default.descriptor.repformers.layers.2.proj_g1g1g2.matrix", "model.Default.descriptor.repformers.layers.2.attn2g_map.mapqk.matrix", "model.Default.descriptor.repformers.layers.2.attn2_mh_apply.mapv.matrix", "model.Default.descriptor.repformers.layers.2.attn2_mh_apply.head_map.matrix", "model.Default.descriptor.repformers.layers.2.attn2_mh_apply.head_map.bias", "model.Default.descriptor.repformers.layers.2.attn2_lm.weight", "model.Default.descriptor.repformers.layers.2.attn2_lm.bias", "model.Default.descriptor.repformers.layers.2.loc_attn.mapq.matrix", "model.Default.descriptor.repformers.layers.2.loc_attn.mapkv.matrix", "model.Default.descriptor.repformers.layers.2.loc_attn.head_map.matrix", "model.Default.descriptor.repformers.layers.2.loc_attn.head_map.bias", "model.Default.descriptor.repformers.layers.3.linear1.matrix", "model.Default.descriptor.repformers.layers.3.linear1.bias", "model.Default.descriptor.repformers.layers.3.linear2.matrix", "model.Default.descriptor.repformers.layers.3.linear2.bias", "model.Default.descriptor.repformers.layers.3.proj_g1g2.matrix", "model.Default.descriptor.repformers.layers.3.proj_g1g1g2.matrix", "model.Default.descriptor.repformers.layers.3.attn2g_map.mapqk.matrix", "model.Default.descriptor.repformers.layers.3.attn2_mh_apply.mapv.matrix", "model.Default.descriptor.repformers.layers.3.attn2_mh_apply.head_map.matrix", "model.Default.descriptor.repformers.layers.3.attn2_mh_apply.head_map.bias", "model.Default.descriptor.repformers.layers.3.attn2_lm.weight", "model.Default.descriptor.repformers.layers.3.attn2_lm.bias", "model.Default.descriptor.repformers.layers.3.loc_attn.mapq.matrix", "model.Default.descriptor.repformers.layers.3.loc_attn.mapkv.matrix", "model.Default.descriptor.repformers.layers.3.loc_attn.head_map.matrix", "model.Default.descriptor.repformers.layers.3.loc_attn.head_map.bias", "model.Default.descriptor.repformers.layers.4.linear1.matrix", "model.Default.descriptor.repformers.layers.4.linear1.bias", "model.Default.descriptor.repformers.layers.4.linear2.matrix", "model.Default.descriptor.repformers.layers.4.linear2.bias", "model.Default.descriptor.repformers.layers.4.proj_g1g2.matrix", "model.Default.descriptor.repformers.layers.4.proj_g1g1g2.matrix", "model.Default.descriptor.repformers.layers.4.attn2g_map.mapqk.matrix", "model.Default.descriptor.repformers.layers.4.attn2_mh_apply.mapv.matrix", "model.Default.descriptor.repformers.layers.4.attn2_mh_apply.head_map.matrix", "model.Default.descriptor.repformers.layers.4.attn2_mh_apply.head_map.bias", "model.Default.descriptor.repformers.layers.4.attn2_lm.weight", "model.Default.descriptor.repformers.layers.4.attn2_lm.bias", "model.Default.descriptor.repformers.layers.4.loc_attn.mapq.matrix", "model.Default.descriptor.repformers.layers.4.loc_attn.mapkv.matrix", "model.Default.descriptor.repformers.layers.4.loc_attn.head_map.matrix", "model.Default.descriptor.repformers.layers.4.loc_attn.head_map.bias", "model.Default.descriptor.repformers.layers.5.linear1.matrix", "model.Default.descriptor.repformers.layers.5.linear1.bias", "model.Default.descriptor.repformers.layers.5.linear2.matrix", "model.Default.descriptor.repformers.layers.5.linear2.bias", "model.Default.descriptor.repformers.layers.5.proj_g1g2.matrix", "model.Default.descriptor.repformers.layers.5.proj_g1g1g2.matrix", "model.Default.descriptor.repformers.layers.5.attn2g_map.mapqk.matrix", "model.Default.descriptor.repformers.layers.5.attn2_mh_apply.mapv.matrix", "model.Default.descriptor.repformers.layers.5.attn2_mh_apply.head_map.matrix", "model.Default.descriptor.repformers.layers.5.attn2_mh_apply.head_map.bias", "model.Default.descriptor.repformers.layers.5.attn2_lm.weight", "model.Default.descriptor.repformers.layers.5.attn2_lm.bias", "model.Default.descriptor.repformers.layers.5.loc_attn.mapq.matrix", "model.Default.descriptor.repformers.layers.5.loc_attn.mapkv.matrix", "model.Default.descriptor.repformers.layers.5.loc_attn.head_map.matrix", "model.Default.descriptor.repformers.layers.5.loc_attn.head_map.bias", "model.Default.descriptor.repformers.layers.6.linear1.matrix", "model.Default.descriptor.repformers.layers.6.linear1.bias", "model.Default.descriptor.repformers.layers.6.linear2.matrix", "model.Default.descriptor.repformers.layers.6.linear2.bias", "model.Default.descriptor.repformers.layers.6.proj_g1g2.matrix", "model.Default.descriptor.repformers.layers.6.proj_g1g1g2.matrix", "model.Default.descriptor.repformers.layers.6.attn2g_map.mapqk.matrix", "model.Default.descriptor.repformers.layers.6.attn2_mh_apply.mapv.matrix", "model.Default.descriptor.repformers.layers.6.attn2_mh_apply.head_map.matrix", "model.Default.descriptor.repformers.layers.6.attn2_mh_apply.head_map.bias", "model.Default.descriptor.repformers.layers.6.attn2_lm.weight", "model.Default.descriptor.repformers.layers.6.attn2_lm.bias", "model.Default.descriptor.repformers.layers.6.loc_attn.mapq.matrix", "model.Default.descriptor.repformers.layers.6.loc_attn.mapkv.matrix", "model.Default.descriptor.repformers.layers.6.loc_attn.head_map.matrix", "model.Default.descriptor.repformers.layers.6.loc_attn.head_map.bias", "model.Default.descriptor.repformers.layers.7.linear1.matrix", "model.Default.descriptor.repformers.layers.7.linear1.bias", "model.Default.descriptor.repformers.layers.7.linear2.matrix", "model.Default.descriptor.repformers.layers.7.linear2.bias", "model.Default.descriptor.repformers.layers.7.proj_g1g2.matrix", "model.Default.descriptor.repformers.layers.7.proj_g1g1g2.matrix", "model.Default.descriptor.repformers.layers.7.attn2g_map.mapqk.matrix", "model.Default.descriptor.repformers.layers.7.attn2_mh_apply.mapv.matrix", "model.Default.descriptor.repformers.layers.7.attn2_mh_apply.head_map.matrix", "model.Default.descriptor.repformers.layers.7.attn2_mh_apply.head_map.bias", "model.Default.descriptor.repformers.layers.7.attn2_lm.weight", "model.Default.descriptor.repformers.layers.7.attn2_lm.bias", "model.Default.descriptor.repformers.layers.7.loc_attn.mapq.matrix", "model.Default.descriptor.repformers.layers.7.loc_attn.mapkv.matrix", "model.Default.descriptor.repformers.layers.7.loc_attn.head_map.matrix", "model.Default.descriptor.repformers.layers.7.loc_attn.head_map.bias", "model.Default.descriptor.repformers.layers.8.linear1.matrix", "model.Default.descriptor.repformers.layers.8.linear1.bias", "model.Default.descriptor.repformers.layers.8.linear2.matrix", "model.Default.descriptor.repformers.layers.8.linear2.bias", "model.Default.descriptor.repformers.layers.8.proj_g1g2.matrix", "model.Default.descriptor.repformers.layers.8.proj_g1g1g2.matrix", "model.Default.descriptor.repformers.layers.8.attn2g_map.mapqk.matrix", "model.Default.descriptor.repformers.layers.8.attn2_mh_apply.mapv.matrix", "model.Default.descriptor.repformers.layers.8.attn2_mh_apply.head_map.matrix", "model.Default.descriptor.repformers.layers.8.attn2_mh_apply.head_map.bias", "model.Default.descriptor.repformers.layers.8.attn2_lm.weight", "model.Default.descriptor.repformers.layers.8.attn2_lm.bias", "model.Default.descriptor.repformers.layers.8.loc_attn.mapq.matrix", "model.Default.descriptor.repformers.layers.8.loc_attn.mapkv.matrix", "model.Default.descriptor.repformers.layers.8.loc_attn.head_map.matrix", "model.Default.descriptor.repformers.layers.8.loc_attn.head_map.bias", "model.Default.descriptor.repformers.layers.9.linear1.matrix", "model.Default.descriptor.repformers.layers.9.linear1.bias", "model.Default.descriptor.repformers.layers.9.linear2.matrix", "model.Default.descriptor.repformers.layers.9.linear2.bias", "model.Default.descriptor.repformers.layers.9.proj_g1g2.matrix", "model.Default.descriptor.repformers.layers.9.proj_g1g1g2.matrix", "model.Default.descriptor.repformers.layers.9.attn2g_map.mapqk.matrix", "model.Default.descriptor.repformers.layers.9.attn2_mh_apply.mapv.matrix", "model.Default.descriptor.repformers.layers.9.attn2_mh_apply.head_map.matrix", "model.Default.descriptor.repformers.layers.9.attn2_mh_apply.head_map.bias", "model.Default.descriptor.repformers.layers.9.attn2_lm.weight", "model.Default.descriptor.repformers.layers.9.attn2_lm.bias", "model.Default.descriptor.repformers.layers.9.loc_attn.mapq.matrix", "model.Default.descriptor.repformers.layers.9.loc_attn.mapkv.matrix", "model.Default.descriptor.repformers.layers.9.loc_attn.head_map.matrix", "model.Default.descriptor.repformers.layers.9.loc_attn.head_map.bias", "model.Default.descriptor.repformers.layers.10.linear1.matrix", "model.Default.descriptor.repformers.layers.10.linear1.bias", "model.Default.descriptor.repformers.layers.10.linear2.matrix", "model.Default.descriptor.repformers.layers.10.linear2.bias", "model.Default.descriptor.repformers.layers.10.proj_g1g2.matrix", "model.Default.descriptor.repformers.layers.10.proj_g1g1g2.matrix", "model.Default.descriptor.repformers.layers.10.attn2g_map.mapqk.matrix", "model.Default.descriptor.repformers.layers.10.attn2_mh_apply.mapv.matrix", "model.Default.descriptor.repformers.layers.10.attn2_mh_apply.head_map.matrix", "model.Default.descriptor.repformers.layers.10.attn2_mh_apply.head_map.bias", "model.Default.descriptor.repformers.layers.10.attn2_lm.weight", "model.Default.descriptor.repformers.layers.10.attn2_lm.bias", "model.Default.descriptor.repformers.layers.10.loc_attn.mapq.matrix", "model.Default.descriptor.repformers.layers.10.loc_attn.mapkv.matrix", "model.Default.descriptor.repformers.layers.10.loc_attn.head_map.matrix", "model.Default.descriptor.repformers.layers.10.loc_attn.head_map.bias", "model.Default.descriptor.repformers.layers.11.linear1.matrix", "model.Default.descriptor.repformers.layers.11.linear1.bias", "model.Default.descriptor.repformers.layers.11.proj_g1g2.matrix", "model.Default.descriptor.repformers.layers.11.loc_attn.mapq.matrix", "model.Default.descriptor.repformers.layers.11.loc_attn.mapkv.matrix", "model.Default.descriptor.repformers.layers.11.loc_attn.head_map.matrix", "model.Default.descriptor.repformers.layers.11.loc_attn.head_map.bias", "model.Default.descriptor.type_embedding.embedding.weight", "model.Default.descriptor.g1_shape_tranform.weight", "model.Default.fitting_net.bias_atom_e", "model.Default.fitting_net.filter_layers.networks.0.layers.0.matrix", "model.Default.fitting_net.filter_layers.networks.0.layers.0.bias", "model.Default.fitting_net.filter_layers.networks.0.layers.1.matrix", "model.Default.fitting_net.filter_layers.networks.0.layers.1.bias", "model.Default.fitting_net.filter_layers.networks.0.layers.1.idt", "model.Default.fitting_net.filter_layers.networks.0.layers.2.matrix", "model.Default.fitting_net.filter_layers.networks.0.layers.2.bias", "model.Default.fitting_net.filter_layers.networks.0.layers.2.idt", "model.Default.fitting_net.filter_layers.networks.0.layers.3.matrix", "model.Default.fitting_net.filter_layers.networks.0.layers.3.bias", "model.Default.fitting_net.filter_layers._networks.0.layers.0.matrix", "model.Default.fitting_net.filter_layers._networks.0.layers.0.bias", "model.Default.fitting_net.filter_layers._networks.0.layers.1.matrix", "model.Default.fitting_net.filter_layers._networks.0.layers.1.bias", "model.Default.fitting_net.filter_layers._networks.0.layers.1.idt", "model.Default.fitting_net.filter_layers._networks.0.layers.2.matrix", "model.Default.fitting_net.filter_layers._networks.0.layers.2.bias", "model.Default.fitting_net.filter_layers._networks.0.layers.2.idt", "model.Default.fitting_net.filter_layers._networks.0.layers.3.matrix", "model.Default.fitting_net.filter_layers._networks.0.layers.3.bias". 

@iProzd
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iProzd commented Mar 20, 2024

I updated the code. But it reports,

[2024-03-20 12:29:15,385] DEEPMD WARNING To get the best performance, it is recommended to adjust the number of threads by setting the environment variables OMP_NUM_THREADS, DP_INTRA_OP_PARALLELISM_THREADS, and DP_INTER_OP_PARALLELISM_THREADS. See https://deepmd.rtfd.io/parallelism/ for more information.
Traceback (most recent call last):
  File "/opt/deepmd-kit-3.0.0/bin/dp", line 8, in <module>
    sys.exit(main())
  File "/opt/deepmd-kit-3.0.0/lib/python3.10/site-packages/deepmd/main.py", line 807, in main
    deepmd_main(args)
  File "/opt/deepmd-kit-3.0.0/lib/python3.10/site-packages/deepmd/entrypoints/main.py", line 64, in main
    test(**dict_args)
  File "/opt/deepmd-kit-3.0.0/lib/python3.10/site-packages/deepmd/entrypoints/test.py", line 130, in test
    dp = DeepEval(model, head=head)
  File "/opt/deepmd-kit-3.0.0/lib/python3.10/site-packages/deepmd/infer/deep_eval.py", line 307, in __new__
    deep_eval = DeepEvalBackend(
  File "/opt/deepmd-kit-3.0.0/lib/python3.10/site-packages/deepmd/pt/infer/deep_eval.py", line 122, in __init__
    self.dp.load_state_dict(state_dict)
  File "/opt/deepmd-kit-3.0.0/lib/python3.10/site-packages/torch/nn/modules/module.py", line 2041, in load_state_dict
    raise RuntimeError('Error(s) in loading state_dict for {}:\n\t{}'.format(
RuntimeError: Error(s) in loading state_dict for ModelWrapper:
        Missing key(s) in state_dict: "model.Default.atomic_model.descriptor.repinit.mean", "model.Default.atomic_model.descriptor.repinit.stddev", "model.Default.atomic_model.descriptor.repinit.filter_layers.0.deep_layers.0.matrix", "model.Default.atomic_model.descriptor.repinit.filter_layers.0.deep_layers.0.bias", "model.Default.atomic_model.descriptor.repinit.filter_layers.0.deep_layers.1.matrix", "model.Default.atomic_model.descriptor.repinit.filter_layers.0.deep_layers.1.bias", "model.Default.atomic_model.descriptor.repinit.filter_layers.0.deep_layers.2.matrix", "model.Default.atomic_model.descriptor.repinit.filter_layers.0.deep_layers.2.bias", "model.Default.atomic_model.descriptor.repformers.mean", "model.Default.atomic_model.descriptor.repformers.stddev", "model.Default.atomic_model.descriptor.repformers.g2_embd.matrix", "model.Default.atomic_model.descriptor.repformers.g2_embd.bias", "model.Default.atomic_model.descriptor.repformers.layers.0.linear1.matrix", "model.Default.atomic_model.descriptor.repformers.layers.0.linear1.bias", "model.Default.atomic_model.descriptor.repformers.layers.0.linear2.matrix", "model.Default.atomic_model.descriptor.repformers.layers.0.linear2.bias", "model.Default.atomic_model.descriptor.repformers.layers.0.proj_g1g2.matrix", "model.Default.atomic_model.descriptor.repformers.layers.0.proj_g1g1g2.matrix", "model.Default.atomic_model.descriptor.repformers.layers.0.attn2g_map.mapqk.matrix", "model.Default.atomic_model.descriptor.repformers.layers.0.attn2_mh_apply.mapv.matrix", "model.Default.atomic_model.descriptor.repformers.layers.0.attn2_mh_apply.head_map.matrix", "model.Default.atomic_model.descriptor.repformers.layers.0.attn2_mh_apply.head_map.bias", "model.Default.atomic_model.descriptor.repformers.layers.0.attn2_lm.weight", "model.Default.atomic_model.descriptor.repformers.layers.0.attn2_lm.bias", "model.Default.atomic_model.descriptor.repformers.layers.0.loc_attn.mapq.matrix", "model.Default.atomic_model.descriptor.repformers.layers.0.loc_attn.mapkv.matrix", "model.Default.atomic_model.descriptor.repformers.layers.0.loc_attn.head_map.matrix", "model.Default.atomic_model.descriptor.repformers.layers.0.loc_attn.head_map.bias", "model.Default.atomic_model.descriptor.repformers.layers.1.linear1.matrix", "model.Default.atomic_model.descriptor.repformers.layers.1.linear1.bias", "model.Default.atomic_model.descriptor.repformers.layers.1.linear2.matrix", "model.Default.atomic_model.descriptor.repformers.layers.1.linear2.bias", "model.Default.atomic_model.descriptor.repformers.layers.1.proj_g1g2.matrix", "model.Default.atomic_model.descriptor.repformers.layers.1.proj_g1g1g2.matrix", "model.Default.atomic_model.descriptor.repformers.layers.1.attn2g_map.mapqk.matrix", "model.Default.atomic_model.descriptor.repformers.layers.1.attn2_mh_apply.mapv.matrix", "model.Default.atomic_model.descriptor.repformers.layers.1.attn2_mh_apply.head_map.matrix", "model.Default.atomic_model.descriptor.repformers.layers.1.attn2_mh_apply.head_map.bias", "model.Default.atomic_model.descriptor.repformers.layers.1.attn2_lm.weight", "model.Default.atomic_model.descriptor.repformers.layers.1.attn2_lm.bias", "model.Default.atomic_model.descriptor.repformers.layers.1.loc_attn.mapq.matrix", "model.Default.atomic_model.descriptor.repformers.layers.1.loc_attn.mapkv.matrix", "model.Default.atomic_model.descriptor.repformers.layers.1.loc_attn.head_map.matrix", "model.Default.atomic_model.descriptor.repformers.layers.1.loc_attn.head_map.bias", "model.Default.atomic_model.descriptor.repformers.layers.2.linear1.matrix", "model.Default.atomic_model.descriptor.repformers.layers.2.linear1.bias", "model.Default.atomic_model.descriptor.repformers.layers.2.linear2.matrix", "model.Default.atomic_model.descriptor.repformers.layers.2.linear2.bias", "model.Default.atomic_model.descriptor.repformers.layers.2.proj_g1g2.matrix", 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seems that you used model trained before #3438, which does not map the newst code.

@AnguseZhang
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Collaborator

I updated the code. But it reports,

[2024-03-20 12:29:15,385] DEEPMD WARNING To get the best performance, it is recommended to adjust the number of threads by setting the environment variables OMP_NUM_THREADS, DP_INTRA_OP_PARALLELISM_THREADS, and DP_INTER_OP_PARALLELISM_THREADS. See https://deepmd.rtfd.io/parallelism/ for more information.
Traceback (most recent call last):
  File "/opt/deepmd-kit-3.0.0/bin/dp", line 8, in <module>
    sys.exit(main())
  File "/opt/deepmd-kit-3.0.0/lib/python3.10/site-packages/deepmd/main.py", line 807, in main
    deepmd_main(args)
  File "/opt/deepmd-kit-3.0.0/lib/python3.10/site-packages/deepmd/entrypoints/main.py", line 64, in main
    test(**dict_args)
  File "/opt/deepmd-kit-3.0.0/lib/python3.10/site-packages/deepmd/entrypoints/test.py", line 130, in test
    dp = DeepEval(model, head=head)
  File "/opt/deepmd-kit-3.0.0/lib/python3.10/site-packages/deepmd/infer/deep_eval.py", line 307, in __new__
    deep_eval = DeepEvalBackend(
  File "/opt/deepmd-kit-3.0.0/lib/python3.10/site-packages/deepmd/pt/infer/deep_eval.py", line 122, in __init__
    self.dp.load_state_dict(state_dict)
  File "/opt/deepmd-kit-3.0.0/lib/python3.10/site-packages/torch/nn/modules/module.py", line 2041, in load_state_dict
    raise RuntimeError('Error(s) in loading state_dict for {}:\n\t{}'.format(
RuntimeError: Error(s) in loading state_dict for ModelWrapper:
        Missing key(s) in state_dict: "model.Default.atomic_model.descriptor.repinit.mean", "model.Default.atomic_model.descriptor.repinit.stddev", "model.Default.atomic_model.descriptor.repinit.filter_layers.0.deep_layers.0.matrix", "model.Default.atomic_model.descriptor.repinit.filter_layers.0.deep_layers.0.bias", "model.Default.atomic_model.descriptor.repinit.filter_layers.0.deep_layers.1.matrix", "model.Default.atomic_model.descriptor.repinit.filter_layers.0.deep_layers.1.bias", "model.Default.atomic_model.descriptor.repinit.filter_layers.0.deep_layers.2.matrix", "model.Default.atomic_model.descriptor.repinit.filter_layers.0.deep_layers.2.bias", "model.Default.atomic_model.descriptor.repformers.mean", "model.Default.atomic_model.descriptor.repformers.stddev", "model.Default.atomic_model.descriptor.repformers.g2_embd.matrix", "model.Default.atomic_model.descriptor.repformers.g2_embd.bias", "model.Default.atomic_model.descriptor.repformers.layers.0.linear1.matrix", 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"model.Default.atomic_model.descriptor.repformers.layers.10.attn2_mh_apply.head_map.bias", "model.Default.atomic_model.descriptor.repformers.layers.10.attn2_lm.weight", "model.Default.atomic_model.descriptor.repformers.layers.10.attn2_lm.bias", "model.Default.atomic_model.descriptor.repformers.layers.10.loc_attn.mapq.matrix", "model.Default.atomic_model.descriptor.repformers.layers.10.loc_attn.mapkv.matrix", "model.Default.atomic_model.descriptor.repformers.layers.10.loc_attn.head_map.matrix", "model.Default.atomic_model.descriptor.repformers.layers.10.loc_attn.head_map.bias", "model.Default.atomic_model.descriptor.repformers.layers.11.linear1.matrix", "model.Default.atomic_model.descriptor.repformers.layers.11.linear1.bias", "model.Default.atomic_model.descriptor.repformers.layers.11.proj_g1g2.matrix", "model.Default.atomic_model.descriptor.repformers.layers.11.loc_attn.mapq.matrix", "model.Default.atomic_model.descriptor.repformers.layers.11.loc_attn.mapkv.matrix", 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"model.Default.atomic_model.fitting_net.filter_layers.networks.0.layers.2.idt", "model.Default.atomic_model.fitting_net.filter_layers.networks.0.layers.3.matrix", "model.Default.atomic_model.fitting_net.filter_layers.networks.0.layers.3.bias", "model.Default.atomic_model.fitting_net.filter_layers._networks.0.layers.0.matrix", "model.Default.atomic_model.fitting_net.filter_layers._networks.0.layers.0.bias", "model.Default.atomic_model.fitting_net.filter_layers._networks.0.layers.1.matrix", "model.Default.atomic_model.fitting_net.filter_layers._networks.0.layers.1.bias", "model.Default.atomic_model.fitting_net.filter_layers._networks.0.layers.1.idt", "model.Default.atomic_model.fitting_net.filter_layers._networks.0.layers.2.matrix", "model.Default.atomic_model.fitting_net.filter_layers._networks.0.layers.2.bias", "model.Default.atomic_model.fitting_net.filter_layers._networks.0.layers.2.idt", "model.Default.atomic_model.fitting_net.filter_layers._networks.0.layers.3.matrix", "model.Default.atomic_model.fitting_net.filter_layers._networks.0.layers.3.bias". 
        Unexpected key(s) in state_dict: "model.Default.descriptor.repinit.mean", "model.Default.descriptor.repinit.stddev", "model.Default.descriptor.repinit.filter_layers.0.deep_layers.0.matrix", "model.Default.descriptor.repinit.filter_layers.0.deep_layers.0.bias", "model.Default.descriptor.repinit.filter_layers.0.deep_layers.1.matrix", "model.Default.descriptor.repinit.filter_layers.0.deep_layers.1.bias", "model.Default.descriptor.repinit.filter_layers.0.deep_layers.2.matrix", "model.Default.descriptor.repinit.filter_layers.0.deep_layers.2.bias", "model.Default.descriptor.repformers.mean", "model.Default.descriptor.repformers.stddev", "model.Default.descriptor.repformers.g2_embd.matrix", "model.Default.descriptor.repformers.g2_embd.bias", "model.Default.descriptor.repformers.layers.0.linear1.matrix", "model.Default.descriptor.repformers.layers.0.linear1.bias", "model.Default.descriptor.repformers.layers.0.linear2.matrix", "model.Default.descriptor.repformers.layers.0.linear2.bias", 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"model.Default.descriptor.repformers.layers.10.loc_attn.mapq.matrix", "model.Default.descriptor.repformers.layers.10.loc_attn.mapkv.matrix", "model.Default.descriptor.repformers.layers.10.loc_attn.head_map.matrix", "model.Default.descriptor.repformers.layers.10.loc_attn.head_map.bias", "model.Default.descriptor.repformers.layers.11.linear1.matrix", "model.Default.descriptor.repformers.layers.11.linear1.bias", "model.Default.descriptor.repformers.layers.11.proj_g1g2.matrix", "model.Default.descriptor.repformers.layers.11.loc_attn.mapq.matrix", "model.Default.descriptor.repformers.layers.11.loc_attn.mapkv.matrix", "model.Default.descriptor.repformers.layers.11.loc_attn.head_map.matrix", "model.Default.descriptor.repformers.layers.11.loc_attn.head_map.bias", "model.Default.descriptor.type_embedding.embedding.weight", "model.Default.descriptor.g1_shape_tranform.weight", "model.Default.fitting_net.bias_atom_e", "model.Default.fitting_net.filter_layers.networks.0.layers.0.matrix", "model.Default.fitting_net.filter_layers.networks.0.layers.0.bias", "model.Default.fitting_net.filter_layers.networks.0.layers.1.matrix", "model.Default.fitting_net.filter_layers.networks.0.layers.1.bias", "model.Default.fitting_net.filter_layers.networks.0.layers.1.idt", "model.Default.fitting_net.filter_layers.networks.0.layers.2.matrix", "model.Default.fitting_net.filter_layers.networks.0.layers.2.bias", "model.Default.fitting_net.filter_layers.networks.0.layers.2.idt", "model.Default.fitting_net.filter_layers.networks.0.layers.3.matrix", "model.Default.fitting_net.filter_layers.networks.0.layers.3.bias", "model.Default.fitting_net.filter_layers._networks.0.layers.0.matrix", "model.Default.fitting_net.filter_layers._networks.0.layers.0.bias", "model.Default.fitting_net.filter_layers._networks.0.layers.1.matrix", "model.Default.fitting_net.filter_layers._networks.0.layers.1.bias", "model.Default.fitting_net.filter_layers._networks.0.layers.1.idt", "model.Default.fitting_net.filter_layers._networks.0.layers.2.matrix", "model.Default.fitting_net.filter_layers._networks.0.layers.2.bias", "model.Default.fitting_net.filter_layers._networks.0.layers.2.idt", "model.Default.fitting_net.filter_layers._networks.0.layers.3.matrix", "model.Default.fitting_net.filter_layers._networks.0.layers.3.bias". 

seems that you used model trained before #3438, which does not map the newst code.

Now it works. I'll do some more tests.

@wanghan-iapcm wanghan-iapcm added this pull request to the merge queue Mar 21, 2024
Merged via the queue into deepmodeling:devel with commit b2cc0e5 Mar 21, 2024
48 checks passed
@njzjz njzjz mentioned this pull request Apr 2, 2024
@iProzd iProzd deleted the mt_test branch April 24, 2024 09:13
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[BUG] dp test is invalid in multitask mode
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