The latest released deepmd-kit-v3-rc0 can not work under Finetune mode (based on DPA2_medium_28_10M_beta4.pt) #4381
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@Jeremy1189 This pretrained model is based on V3.0.0 beta4, which is not compat with 3.0rc0. Please use beta4 for finetuning. See breaking change #4300 and discussion #4347 . The pretrained model which is compatable with rc0 will be updated soon. |
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The compatible file is added: deepmodeling/AIS-Square@93f92a6 |
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Bug summary
I have done the Finetune with the previous dp-v3-b3 version based on the OpenLAM_2.2.0_27heads_beta3.pt, and I try the finetune with the latest deepmd-kit-v3-rc0 version based on the DPA2_medium_28_10M_beta4.pt, and encount the following problems:
[2024-11-19 13:49:34,070] DEEPMD INFO DeePMD version: 3.0.0rc0
[2024-11-19 13:49:34,070] DEEPMD INFO Configuration path: input_finetune.json
[dp-lbg-12166-15448927:00020] shmem: mmap: an error occurred while determining whether or not /tmp/ompi.dp-lbg-12166-15448927.0/jf.0/1157955584/shared_mem_cuda_pool.dp-lbg-12166-15448927 could be created.
[dp-lbg-12166-15448927:00020] create_and_attach: unable to create shared memory BTL coordinating structure :: size 134217728
.......
[2024-11-19 13:49:34,396] DEEPMD INFO installed to: /opt/deepmd-kit/lib/python3.12/site-packages/deepmd
[2024-11-19 13:49:34,396] DEEPMD INFO source:
[2024-11-19 13:49:34,396] DEEPMD INFO source branch: HEAD
[2024-11-19 13:49:34,396] DEEPMD INFO source commit: ad1979f
[2024-11-19 13:49:34,396] DEEPMD INFO source commit at: 2024-11-14 15:16:29 -0800
[2024-11-19 13:49:34,396] DEEPMD INFO use float prec: double
[2024-11-19 13:49:34,396] DEEPMD INFO build variant: cuda
[2024-11-19 13:49:34,396] DEEPMD INFO Backend: PyTorch
[2024-11-19 13:49:34,396] DEEPMD INFO PT ver: v2.4.1.post302-gUnknown
[2024-11-19 13:49:34,396] DEEPMD INFO Enable custom OP: True
[2024-11-19 13:49:34,396] DEEPMD INFO build with PT ver: 2.4.1
[2024-11-19 13:49:34,396] DEEPMD INFO build with PT inc: /opt/deepmd-kit/lib/python3.12/site-packages/torch/include
[2024-11-19 13:49:34,396] DEEPMD INFO /opt/deepmd-kit/lib/python3.12/site-packages/torch/include/torch/csrc/api/include
[2024-11-19 13:49:34,396] DEEPMD INFO build with PT lib: /opt/deepmd-kit/lib/python3.12/site-packages/torch/lib
[2024-11-19 13:49:34,396] DEEPMD INFO running on: dp-lbg-12166-15448927
[2024-11-19 13:49:34,396] DEEPMD INFO computing device: cuda:0
[2024-11-19 13:49:34,396] DEEPMD INFO CUDA_VISIBLE_DEVICES: unset
[2024-11-19 13:49:34,396] DEEPMD INFO Count of visible GPUs: 1
[2024-11-19 13:49:34,396] DEEPMD INFO num_intra_threads: 0
[2024-11-19 13:49:34,396] DEEPMD INFO num_inter_threads: 0
.......
[2024-11-19 13:50:44,541] DEEPMD INFO -- 4_0016_0003_0004_0051_0020_deepmd_valid 108 1 10 1.302e-02 T
[2024-11-19 13:50:44,541] DEEPMD INFO --------------------------------------------------------------------------------------
[2024-11-19 13:50:44,542] DEEPMD INFO Resuming from DPA2_medium_28_10M_beta4.pt.
Traceback (most recent call last):
File "/opt/deepmd-kit/bin/dp", line 10, in
sys.exit(main())
^^^^^^
File "/opt/deepmd-kit/lib/python3.12/site-packages/deepmd/main.py", line 927, in main
deepmd_main(args)
File "/opt/deepmd-kit/lib/python3.12/site-packages/torch/distributed/elastic/multiprocessing/errors/init.py", line 348, in wrapper
return f(*args, **kwargs)
^^^^^^^^^^^^^^^^^^
File "/opt/deepmd-kit/lib/python3.12/site-packages/deepmd/pt/entrypoints/main.py", line 527, in main
train(
File "/opt/deepmd-kit/lib/python3.12/site-packages/deepmd/pt/entrypoints/main.py", line 339, in train
trainer = get_trainer(
^^^^^^^^^^^^
File "/opt/deepmd-kit/lib/python3.12/site-packages/deepmd/pt/entrypoints/main.py", line 191, in get_trainer
trainer = training.Trainer(
^^^^^^^^^^^^^^^^^
File "/opt/deepmd-kit/lib/python3.12/site-packages/deepmd/pt/train/training.py", line 440, in init
pretrained_model_wrapper.load_state_dict(state_dict)
File "/opt/deepmd-kit/lib/python3.12/site-packages/torch/nn/modules/module.py", line 2215, 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.Domains_Alloy.min_nbor_dist", "model.Domains_Alloy.atomic_model.descriptor.repinit.compress_info.0", "model.Domains_Alloy.atomic_model.descriptor.repinit.compress_data.0", "model.Domains_Anode.min_nbor_dist", "model.Domains_Anode.atomic_model.descriptor.repinit.compress_info.0", "model.Domains_Anode.atomic_model.descriptor.repinit.compress_data.0", "model.Domains_Cluster.min_nbor_dist", "model.Domains_Cluster.atomic_model.descriptor.repinit.compress_info.0", "model.Domains_Cluster.atomic_model.descriptor.repinit.compress_data.0", "model.Domains_Drug.min_nbor_dist", "model.Domains_Drug.atomic_model.descriptor.repinit.compress_info.0", "model.Domains_Drug.atomic_model.descriptor.repinit.compress_data.0", "model.Domains_FerroEle.min_nbor_dist", "model.Domains_FerroEle.atomic_model.descriptor.repinit.compress_info.0", "model.Domains_FerroEle.atomic_model.descriptor.repinit.compress_data.0", "model.Domains_OC2M.min_nbor_dist", "model.Domains_OC2M.atomic_model.descriptor.repinit.compress_info.0", "model.Domains_OC2M.atomic_model.descriptor.repinit.compress_data.0", "model.Domains_SSE-PBE.min_nbor_dist", "model.Domains_SSE-PBE.atomic_model.descriptor.repinit.compress_info.0", "model.Domains_SSE-PBE.atomic_model.descriptor.repinit.compress_data.0", "model.Domains_SemiCond.min_nbor_dist", "model.Domains_SemiCond.atomic_model.descriptor.repinit.compress_info.0", "model.Domains_SemiCond.atomic_model.descriptor.repinit.compress_data.0", "model.H2O_H2O-PD.min_nbor_dist", "model.H2O_H2O-PD.atomic_model.descriptor.repinit.compress_info.0", "model.H2O_H2O-PD.atomic_model.descriptor.repinit.compress_data.0", "model.Metals_AgAu-PBE.min_nbor_dist", "model.Metals_AgAu-PBE.atomic_model.descriptor.repinit.compress_info.0", "model.Metals_AgAu-PBE.atomic_model.descriptor.repinit.compress_data.0", "model.Metals_AlMgCu.min_nbor_dist", "model.Metals_AlMgCu.atomic_model.descriptor.repinit.compress_info.0", "model.Metals_AlMgCu.atomic_model.descriptor.repinit.compress_data.0", "model.Metals_Cu.min_nbor_dist", "model.Metals_Cu.atomic_model.descriptor.repinit.compress_info.0", "model.Metals_Cu.atomic_model.descriptor.repinit.compress_data.0", "model.Metals_Sn.min_nbor_dist", "model.Metals_Sn.atomic_model.descriptor.repinit.compress_info.0", "model.Metals_Sn.atomic_model.descriptor.repinit.compress_data.0", "model.Metals_Ti.min_nbor_dist", "model.Metals_Ti.atomic_model.descriptor.repinit.compress_info.0", "model.Metals_Ti.atomic_model.descriptor.repinit.compress_data.0", "model.Metals_V.min_nbor_dist", "model.Metals_V.atomic_model.descriptor.repinit.compress_info.0", "model.Metals_V.atomic_model.descriptor.repinit.compress_data.0", "model.Metals_W.min_nbor_dist", "model.Metals_W.atomic_model.descriptor.repinit.compress_info.0", "model.Metals_W.atomic_model.descriptor.repinit.compress_data.0", "model.Others_C12H26.min_nbor_dist", "model.Others_C12H26.atomic_model.descriptor.repinit.compress_info.0", "model.Others_C12H26.atomic_model.descriptor.repinit.compress_data.0", "model.Others_HfO2.min_nbor_dist", "model.Others_HfO2.atomic_model.descriptor.repinit.compress_info.0", "model.Others_HfO2.atomic_model.descriptor.repinit.compress_data.0", "model.Domains_ANI.min_nbor_dist", "model.Domains_ANI.atomic_model.descriptor.repinit.compress_info.0", "model.Domains_ANI.atomic_model.descriptor.repinit.compress_data.0", "model.Domains_SSE-PBESol.min_nbor_dist", "model.Domains_SSE-PBESol.atomic_model.descriptor.repinit.compress_info.0", "model.Domains_SSE-PBESol.atomic_model.descriptor.repinit.compress_data.0", "model.Domains_Transition1x.min_nbor_dist", "model.Domains_Transition1x.atomic_model.descriptor.repinit.compress_info.0", "model.Domains_Transition1x.atomic_model.descriptor.repinit.compress_data.0", "model.H2O_H2O-DPLR.min_nbor_dist", "model.H2O_H2O-DPLR.atomic_model.descriptor.repinit.compress_info.0", "model.H2O_H2O-DPLR.atomic_model.descriptor.repinit.compress_data.0", "model.H2O_H2O-PBE0TS-MD.min_nbor_dist", "model.H2O_H2O-PBE0TS-MD.atomic_model.descriptor.repinit.compress_info.0", "model.H2O_H2O-PBE0TS-MD.atomic_model.descriptor.repinit.compress_data.0", "model.H2O_H2O-PBE0TS.min_nbor_dist", "model.H2O_H2O-PBE0TS.atomic_model.descriptor.repinit.compress_info.0", "model.H2O_H2O-PBE0TS.atomic_model.descriptor.repinit.compress_data.0", "model.H2O_H2O-SCAN0.min_nbor_dist", "model.H2O_H2O-SCAN0.atomic_model.descriptor.repinit.compress_info.0", "model.H2O_H2O-SCAN0.atomic_model.descriptor.repinit.compress_data.0", "model.Metals_AgAu-PBED3.min_nbor_dist", "model.Metals_AgAu-PBED3.atomic_model.descriptor.repinit.compress_info.0", "model.Metals_AgAu-PBED3.atomic_model.descriptor.repinit.compress_data.0", "model.Others_In2Se3.min_nbor_dist", "model.Others_In2Se3.atomic_model.descriptor.repinit.compress_info.0", "model.Others_In2Se3.atomic_model.descriptor.repinit.compress_data.0", "model.MP_traj_v024_alldata_mixu.min_nbor_dist", "model.MP_traj_v024_alldata_mixu.atomic_model.descriptor.repinit.compress_info.0", "model.MP_traj_v024_alldata_mixu.atomic_model.descriptor.repinit.compress_data.0".
DeePMD-kit Version
3.0.0rc0
Backend and its version
PyTorch
How did you download the software?
Offline packages
Input Files, Running Commands, Error Log, etc.
input Files:
[input_finetune.json
](url)
Command:
dp --pt train input_finetune.json --finetune DPA2_medium_28_10M_beta4.pt --model-branch Domains_Alloy
Error
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.
[2024-11-19 13:49:34,070] DEEPMD INFO DeePMD version: 3.0.0rc0
[2024-11-19 13:49:34,070] DEEPMD INFO Configuration path: input_finetune.json
[dp-lbg-12166-15448927:00020] shmem: mmap: an error occurred while determining whether or not /tmp/ompi.dp-lbg-12166-15448927.0/jf.0/1157955584/shared_mem_cuda_pool.dp-lbg-12166-15448927 could be created.
[dp-lbg-12166-15448927:00020] create_and_attach: unable to create shared memory BTL coordinating structure :: size 134217728
[2024-11-19 13:49:34,395] DEEPMD INFO _____ _____ __ __ _____ _ _ _
[2024-11-19 13:49:34,395] DEEPMD INFO | __ \ | __ \ | / || __ \ | | ()| |
[2024-11-19 13:49:34,395] DEEPMD INFO | | | | ___ ___ | |__) || \ / || | | | ______ | | __ _ | |
[2024-11-19 13:49:34,395] DEEPMD INFO | | | | / _ \ / _ | / | |/| || | | |||| |/ /| || |
[2024-11-19 13:49:34,395] DEEPMD INFO | || || /| /| | | | | || || | | < | || |
[2024-11-19 13:49:34,395] DEEPMD INFO |/ _| _||| || |_||____/ ||_|| __|
[2024-11-19 13:49:34,396] DEEPMD INFO Please read and cite:
[2024-11-19 13:49:34,396] DEEPMD INFO Wang, Zhang, Han and E, Comput.Phys.Comm. 228, 178-184 (2018)
[2024-11-19 13:49:34,396] DEEPMD INFO Zeng et al, J. Chem. Phys., 159, 054801 (2023)
[2024-11-19 13:49:34,396] DEEPMD INFO See https://deepmd.rtfd.io/credits/ for details.
[2024-11-19 13:49:34,396] DEEPMD INFO --------------------------------------------------------------------------------------------------------
[2024-11-19 13:49:34,396] DEEPMD INFO installed to: /opt/deepmd-kit/lib/python3.12/site-packages/deepmd
[2024-11-19 13:49:34,396] DEEPMD INFO source:
[2024-11-19 13:49:34,396] DEEPMD INFO source branch: HEAD
[2024-11-19 13:49:34,396] DEEPMD INFO source commit: ad1979f
[2024-11-19 13:49:34,396] DEEPMD INFO source commit at: 2024-11-14 15:16:29 -0800
[2024-11-19 13:49:34,396] DEEPMD INFO use float prec: double
[2024-11-19 13:49:34,396] DEEPMD INFO build variant: cuda
[2024-11-19 13:49:34,396] DEEPMD INFO Backend: PyTorch
[2024-11-19 13:49:34,396] DEEPMD INFO PT ver: v2.4.1.post302-gUnknown
[2024-11-19 13:49:34,396] DEEPMD INFO Enable custom OP: True
[2024-11-19 13:49:34,396] DEEPMD INFO build with PT ver: 2.4.1
[2024-11-19 13:49:34,396] DEEPMD INFO build with PT inc: /opt/deepmd-kit/lib/python3.12/site-packages/torch/include
[2024-11-19 13:49:34,396] DEEPMD INFO /opt/deepmd-kit/lib/python3.12/site-packages/torch/include/torch/csrc/api/include
[2024-11-19 13:49:34,396] DEEPMD INFO build with PT lib: /opt/deepmd-kit/lib/python3.12/site-packages/torch/lib
[2024-11-19 13:49:34,396] DEEPMD INFO running on: dp-lbg-12166-15448927
[2024-11-19 13:49:34,396] DEEPMD INFO computing device: cuda:0
[2024-11-19 13:49:34,396] DEEPMD INFO CUDA_VISIBLE_DEVICES: unset
[2024-11-19 13:49:34,396] DEEPMD INFO Count of visible GPUs: 1
[2024-11-19 13:49:34,396] DEEPMD INFO num_intra_threads: 0
[2024-11-19 13:49:34,396] DEEPMD INFO num_inter_threads: 0
[2024-11-19 13:49:34,396] DEEPMD INFO --------------------------------------------------------------------------------------------------------
[2024-11-19 13:49:38,515] DEEPMD INFO Calculate neighbor statistics... (add --skip-neighbor-stat to skip this step)
[2024-11-19 13:50:10,888] DEEPMD INFO Adjust batch size from 1024 to 2048
[2024-11-19 13:50:11,011] DEEPMD INFO Adjust batch size from 2048 to 4096
[2024-11-19 13:50:11,489] DEEPMD INFO Adjust batch size from 4096 to 8192
[2024-11-19 13:50:11,512] DEEPMD INFO Adjust batch size from 8192 to 16384
[2024-11-19 13:50:16,923] DEEPMD INFO training data with min nbor dist: 1.8598817008352544
[2024-11-19 13:50:16,923] DEEPMD INFO training data with max nbor size: [93]
[2024-11-19 13:50:16,950] DEEPMD INFO Adjust batch size from 1024 to 2048
[2024-11-19 13:50:16,952] DEEPMD INFO Adjust batch size from 2048 to 4096
[2024-11-19 13:50:16,966] DEEPMD INFO Adjust batch size from 4096 to 8192
[2024-11-19 13:50:16,983] DEEPMD INFO Adjust batch size from 8192 to 16384
[2024-11-19 13:50:20,554] DEEPMD INFO training data with min nbor dist: 1.8598817008352544
[2024-11-19 13:50:20,554] DEEPMD INFO training data with max nbor size: [29]
[2024-11-19 13:50:20,580] DEEPMD INFO Adjust batch size from 1024 to 2048
[2024-11-19 13:50:20,583] DEEPMD INFO Adjust batch size from 2048 to 4096
[2024-11-19 13:50:20,599] DEEPMD INFO Adjust batch size from 4096 to 8192
[2024-11-19 13:50:20,614] DEEPMD INFO Adjust batch size from 8192 to 16384
[2024-11-19 13:50:23,954] DEEPMD INFO training data with min nbor dist: 1.8598817008352544
[2024-11-19 13:50:23,954] DEEPMD INFO training data with max nbor size: [29]
[2024-11-19 13:50:25,915] DEEPMD INFO Constructing DataLoaders from 153 systems
[2024-11-19 13:50:26,828] DEEPMD INFO Constructing DataLoaders from 297 systems
[2024-11-19 13:50:38,056] DEEPMD INFO ---Summary of DataSystem: training -----------------------------------------------
[2024-11-19 13:50:38,056] DEEPMD INFO found 297 system(s):
[2024-11-19 13:50:38,056] DEEPMD INFO system natoms bch_sz n_bch prob pbc
[2024-11-19 13:50:38,056] DEEPMD INFO -- 0003_0002_0061_0018_deepmd_deepmd_train 108 1 41 5.387e-03 T
[2024-11-19 13:50:38,056] DEEPMD INFO -- 3_0008_0003_0002_0061_0018_deepmd_train 108 1 41 5.387e-03 T
[2024-11-19 13:50:38,056] DEEPMD INFO -- 4_0016_0003_0004_0051_0020_deepmd_train 108 1 90 1.182e-02 T
[2024-11-19 13:50:38,056] DEEPMD INFO -- 2_0009_0019_0008_0034_0034_deepmd_train 106 1 90 1.182e-02 T
[2024-11-19 13:50:38,056] DEEPMD INFO -- 0006_0003_0053_0019_deepmd_deepmd_train 108 1 41 5.387e-03 T
[2024-11-19 13:50:38,056] DEEPMD INFO -- 3_0015_0006_0003_0053_0019_deepmd_train 108 1 41 5.387e-03 T
[2024-11-19 13:50:38,056] DEEPMD INFO -- 4_0003_0020_0017_0029_0032_deepmd_train 108 1 41 5.387e-03 T
[2024-11-19 13:50:38,056] DEEPMD INFO -- 1_0002_0020_0016_0030_0032_deepmd_train 108 1 90 1.182e-02 T
[2024-11-19 13:50:38,056] DEEPMD INFO -- 0001_0002_0063_0015_deepmd_deepmd_train 108 1 41 5.387e-03 T
[2024-11-19 13:50:38,056] DEEPMD INFO -- 2_0017_0001_0002_0063_0015_deepmd_train 108 1 41 5.387e-03 T
。。。。。
[2024-11-19 13:50:38,062] DEEPMD INFO --------------------------------------------------------------------------------------
[2024-11-19 13:50:44,538] DEEPMD INFO ---Summary of DataSystem: validation -----------------------------------------------
[2024-11-19 13:50:44,538] DEEPMD INFO found 153 system(s):
[2024-11-19 13:50:44,538] DEEPMD INFO system natoms bch_sz n_bch prob pbc
[2024-11-19 13:50:44,538] DEEPMD INFO -- 0003_0002_0061_0018_deepmd_deepmd_valid 108 1 4 5.208e-03 T
[2024-11-19 13:50:44,538] DEEPMD INFO -- 3_0008_0003_0002_0061_0018_deepmd_valid 108 1 4 5.208e-03 T
[2024-11-19 13:50:44,538] DEEPMD INFO -- 4_0016_0003_0004_0051_0020_deepmd_valid 108 1 10 1.302e-02 T
[2024-11-19 13:50:44,541] DEEPMD INFO -- 4_0016_0003_0004_0051_0020_deepmd_valid 108 1 10 1.302e-02 T
[2024-11-19 13:50:44,541] DEEPMD INFO --------------------------------------------------------------------------------------
[2024-11-19 13:50:44,542] DEEPMD INFO Resuming from DPA2_medium_28_10M_beta4.pt.
Traceback (most recent call last):
File "/opt/deepmd-kit/bin/dp", line 10, in
sys.exit(main())
^^^^^^
File "/opt/deepmd-kit/lib/python3.12/site-packages/deepmd/main.py", line 927, in main
deepmd_main(args)
File "/opt/deepmd-kit/lib/python3.12/site-packages/torch/distributed/elastic/multiprocessing/errors/init.py", line 348, in wrapper
return f(*args, **kwargs)
^^^^^^^^^^^^^^^^^^
File "/opt/deepmd-kit/lib/python3.12/site-packages/deepmd/pt/entrypoints/main.py", line 527, in main
train(
File "/opt/deepmd-kit/lib/python3.12/site-packages/deepmd/pt/entrypoints/main.py", line 339, in train
trainer = get_trainer(
^^^^^^^^^^^^
File "/opt/deepmd-kit/lib/python3.12/site-packages/deepmd/pt/entrypoints/main.py", line 191, in get_trainer
trainer = training.Trainer(
^^^^^^^^^^^^^^^^^
File "/opt/deepmd-kit/lib/python3.12/site-packages/deepmd/pt/train/training.py", line 440, in init
pretrained_model_wrapper.load_state_dict(state_dict)
File "/opt/deepmd-kit/lib/python3.12/site-packages/torch/nn/modules/module.py", line 2215, 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.Domains_Alloy.min_nbor_dist", "model.Domains_Alloy.atomic_model.descriptor.repinit.compress_info.0", "model.Domains_Alloy.atomic_model.descriptor.repinit.compress_data.0", "model.Domains_Anode.min_nbor_dist", "model.Domains_Anode.atomic_model.descriptor.repinit.compress_info.0", "model.Domains_Anode.atomic_model.descriptor.repinit.compress_data.0", "model.Domains_Cluster.min_nbor_dist", "model.Domains_Cluster.atomic_model.descriptor.repinit.compress_info.0", "model.Domains_Cluster.atomic_model.descriptor.repinit.compress_data.0", "model.Domains_Drug.min_nbor_dist", "model.Domains_Drug.atomic_model.descriptor.repinit.compress_info.0", "model.Domains_Drug.atomic_model.descriptor.repinit.compress_data.0", "model.Domains_FerroEle.min_nbor_dist", "model.Domains_FerroEle.atomic_model.descriptor.repinit.compress_info.0", "model.Domains_FerroEle.atomic_model.descriptor.repinit.compress_data.0", "model.Domains_OC2M.min_nbor_dist", "model.Domains_OC2M.atomic_model.descriptor.repinit.compress_info.0", "model.Domains_OC2M.atomic_model.descriptor.repinit.compress_data.0", "model.Domains_SSE-PBE.min_nbor_dist", "model.Domains_SSE-PBE.atomic_model.descriptor.repinit.compress_info.0", "model.Domains_SSE-PBE.atomic_model.descriptor.repinit.compress_data.0", "model.Domains_SemiCond.min_nbor_dist", "model.Domains_SemiCond.atomic_model.descriptor.repinit.compress_info.0", "model.Domains_SemiCond.atomic_model.descriptor.repinit.compress_data.0", "model.H2O_H2O-PD.min_nbor_dist", "model.H2O_H2O-PD.atomic_model.descriptor.repinit.compress_info.0", "model.H2O_H2O-PD.atomic_model.descriptor.repinit.compress_data.0", "model.Metals_AgAu-PBE.min_nbor_dist", "model.Metals_AgAu-PBE.atomic_model.descriptor.repinit.compress_info.0", "model.Metals_AgAu-PBE.atomic_model.descriptor.repinit.compress_data.0", "model.Metals_AlMgCu.min_nbor_dist", "model.Metals_AlMgCu.atomic_model.descriptor.repinit.compress_info.0", "model.Metals_AlMgCu.atomic_model.descriptor.repinit.compress_data.0", "model.Metals_Cu.min_nbor_dist", "model.Metals_Cu.atomic_model.descriptor.repinit.compress_info.0", "model.Metals_Cu.atomic_model.descriptor.repinit.compress_data.0", "model.Metals_Sn.min_nbor_dist", "model.Metals_Sn.atomic_model.descriptor.repinit.compress_info.0", "model.Metals_Sn.atomic_model.descriptor.repinit.compress_data.0", "model.Metals_Ti.min_nbor_dist", "model.Metals_Ti.atomic_model.descriptor.repinit.compress_info.0", "model.Metals_Ti.atomic_model.descriptor.repinit.compress_data.0", "model.Metals_V.min_nbor_dist", "model.Metals_V.atomic_model.descriptor.repinit.compress_info.0", "model.Metals_V.atomic_model.descriptor.repinit.compress_data.0", "model.Metals_W.min_nbor_dist", "model.Metals_W.atomic_model.descriptor.repinit.compress_info.0", "model.Metals_W.atomic_model.descriptor.repinit.compress_data.0", "model.Others_C12H26.min_nbor_dist", "model.Others_C12H26.atomic_model.descriptor.repinit.compress_info.0", "model.Others_C12H26.atomic_model.descriptor.repinit.compress_data.0", "model.Others_HfO2.min_nbor_dist", "model.Others_HfO2.atomic_model.descriptor.repinit.compress_info.0", "model.Others_HfO2.atomic_model.descriptor.repinit.compress_data.0", "model.Domains_ANI.min_nbor_dist", "model.Domains_ANI.atomic_model.descriptor.repinit.compress_info.0", "model.Domains_ANI.atomic_model.descriptor.repinit.compress_data.0", "model.Domains_SSE-PBESol.min_nbor_dist", "model.Domains_SSE-PBESol.atomic_model.descriptor.repinit.compress_info.0", "model.Domains_SSE-PBESol.atomic_model.descriptor.repinit.compress_data.0", "model.Domains_Transition1x.min_nbor_dist", "model.Domains_Transition1x.atomic_model.descriptor.repinit.compress_info.0", "model.Domains_Transition1x.atomic_model.descriptor.repinit.compress_data.0", "model.H2O_H2O-DPLR.min_nbor_dist", "model.H2O_H2O-DPLR.atomic_model.descriptor.repinit.compress_info.0", "model.H2O_H2O-DPLR.atomic_model.descriptor.repinit.compress_data.0", "model.H2O_H2O-PBE0TS-MD.min_nbor_dist", "model.H2O_H2O-PBE0TS-MD.atomic_model.descriptor.repinit.compress_info.0", "model.H2O_H2O-PBE0TS-MD.atomic_model.descriptor.repinit.compress_data.0", "model.H2O_H2O-PBE0TS.min_nbor_dist", "model.H2O_H2O-PBE0TS.atomic_model.descriptor.repinit.compress_info.0", "model.H2O_H2O-PBE0TS.atomic_model.descriptor.repinit.compress_data.0", "model.H2O_H2O-SCAN0.min_nbor_dist", "model.H2O_H2O-SCAN0.atomic_model.descriptor.repinit.compress_info.0", "model.H2O_H2O-SCAN0.atomic_model.descriptor.repinit.compress_data.0", "model.Metals_AgAu-PBED3.min_nbor_dist", "model.Metals_AgAu-PBED3.atomic_model.descriptor.repinit.compress_info.0", "model.Metals_AgAu-PBED3.atomic_model.descriptor.repinit.compress_data.0", "model.Others_In2Se3.min_nbor_dist", "model.Others_In2Se3.atomic_model.descriptor.repinit.compress_info.0", "model.Others_In2Se3.atomic_model.descriptor.repinit.compress_data.0", "model.MP_traj_v024_alldata_mixu.min_nbor_dist", "model.MP_traj_v024_alldata_mixu.atomic_model.descriptor.repinit.compress_info.0", "model.MP_traj_v024_alldata_mixu.atomic_model.descriptor.repinit.compress_data.0".
Steps to Reproduce
based on the Bohrium platform
Further Information, Files, and Links
No response
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