Error with dp train for liquid water cp2k trajectory #4361
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deepakojha1
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Dear Developers/Users,
I used a small 100 frames trajectory of 216 liquid water cp2k trajectory with cp2k2data to obtain deepmd/npy format data. However when proceed with the training (dp train input.json) my calculations crash immediately. I used a input.json from the examples and modified it marginally to provide data path in my home folder. I am sharing the error message below:
dp train input_old.json
WARNING:tensorflow:From /home/deepak/.local/lib/python3.10/site-packages/tensorflow/python/compat/v2_compat.py:98: disable_resource_variables (from tensorflow.python.ops.resource_variables_toggle) is deprecated and will be removed in a future version.
Instructions for updating:
non-resource variables are not supported in the long term
WARNING:root:To get the best performance, it is recommended to adjust the number of threads by setting the environment variables OMP_NUM_THREADS, TF_INTRA_OP_PARALLELISM_THREADS, and TF_INTER_OP_PARALLELISM_THREADS. See https://deepmd.rtfd.io/parallelism/ for more information.
WARNING:deepmd.train.run_options:Switch to serial execution due to lack of horovod module.
DEEPMD INFO Calculate neighbor statistics... (add --skip-neighbor-stat to skip this step)
DEEPMD CRITICAL dir set.000 is not a valid data system dir
Traceback (most recent call last):
File "/home/deepak/.local/bin/dp", line 8, in
sys.exit(main())
File "/home/deepak/.local/lib/python3.10/site-packages/deepmd_utils/main.py", line 657, in main
deepmd_main(args)
File "/home/deepak/.local/lib/python3.10/site-packages/deepmd/entrypoints/main.py", line 74, in main
train_dp(**dict_args)
File "/home/deepak/.local/lib/python3.10/site-packages/deepmd/entrypoints/train.py", line 149, in train
jdata = update_sel(jdata)
File "/home/deepak/.local/lib/python3.10/site-packages/deepmd/entrypoints/train.py", line 512, in update_sel
jdata_cpy["model"] = Model.update_sel(jdata, jdata["model"])
File "/home/deepak/.local/lib/python3.10/site-packages/deepmd/model/model.py", line 566, in update_sel
return cls.update_sel(global_jdata, local_jdata)
File "/home/deepak/.local/lib/python3.10/site-packages/deepmd/model/model.py", line 723, in update_sel
local_jdata_cpy["descriptor"] = Descriptor.update_sel(
File "/home/deepak/.local/lib/python3.10/site-packages/deepmd/descriptor/descriptor.py", line 510, in update_sel
return cls.update_sel(global_jdata, local_jdata)
File "/home/deepak/.local/lib/python3.10/site-packages/deepmd/descriptor/se.py", line 158, in update_sel
return update_one_sel(global_jdata, local_jdata_cpy, False)
File "/home/deepak/.local/lib/python3.10/site-packages/deepmd/entrypoints/train.py", line 479, in update_one_sel
tmp_sel = get_sel(
File "/home/deepak/.local/lib/python3.10/site-packages/deepmd/entrypoints/train.py", line 440, in get_sel
_, max_nbor_size = get_nbor_stat(jdata, rcut, one_type=one_type)
File "/home/deepak/.local/lib/python3.10/site-packages/deepmd/entrypoints/train.py", line 390, in get_nbor_stat
train_data = get_data(
File "/home/deepak/.local/lib/python3.10/site-packages/deepmd/entrypoints/train.py", line 316, in get_data
raise OSError(msg, help_msg)
OSError: [Errno dir set.000 is not a valid data system dir] Please check your setting for data systems
I will be glad if you can help me resolve the error.
Thanks and Best Regards,
Deepak
input_old.json
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