Strange error in dp train

[isoras10]

Hi! I am trying to train a NNP using deepmd and my data, (command: dp train inputjson) and I am getting the error as attached hereunder. Could anyone help me understand the error and how to correct things up? Thank you!

Traceback (most recent call last):
File "/home/isoras10/anaconda3/envs/deepmd/bin/dp", line 10, in
sys.exit(main())
File "/home/isoras10/anaconda3/envs/deepmd/lib/python3.10/site-packages/deepmd/entrypoints/main.py", line 516, in main
train_dp(**dict_args)
File "/home/isoras10/anaconda3/envs/deepmd/lib/python3.10/site-packages/deepmd/entrypoints/train.py", line 94, in train
jdata = update_sel(jdata)
File "/home/isoras10/anaconda3/envs/deepmd/lib/python3.10/site-packages/deepmd/entrypoints/train.py", line 346, in update_sel
descrpt_data = update_one_sel(jdata, descrpt_data)
File "/home/isoras10/anaconda3/envs/deepmd/lib/python3.10/site-packages/deepmd/entrypoints/train.py", line 320, in update_one_sel
tmp_sel = get_sel(jdata, rcut)
File "/home/isoras10/anaconda3/envs/deepmd/lib/python3.10/site-packages/deepmd/entrypoints/train.py", line 283, in get_sel
_, max_nbor_size = get_nbor_stat(jdata, rcut)
File "/home/isoras10/anaconda3/envs/deepmd/lib/python3.10/site-packages/deepmd/entrypoints/train.py", line 258, in get_nbor_stat
train_data = get_data(jdata["training"]["training_data"], max_rcut, type_map, None)
File "/home/isoras10/anaconda3/envs/deepmd/lib/python3.10/site-packages/deepmd/entrypoints/train.py", line 202, in get_data
data = DeepmdDataSystem(
File "/home/isoras10/anaconda3/envs/deepmd/lib/python3.10/site-packages/deepmd/utils/data_system.py", line 119, in init
self.nbatches.append(self.data_systems[ii].get_sys_numb_batch(self.batch_size[ii]))
File "/home/isoras10/anaconda3/envs/deepmd/lib/python3.10/site-packages/deepmd/utils/data.py", line 301, in get_sys_numb_batch
ret += self.get_numb_batch(batch_size, ii)
File "/home/isoras10/anaconda3/envs/deepmd/lib/python3.10/site-packages/deepmd/utils/data.py", line 287, in get_numb_batch
data = self._load_set(self.train_dirs[set_idx])
File "/home/isoras10/anaconda3/envs/deepmd/lib/python3.10/site-packages/deepmd/utils/data.py", line 430, in _load_set
assert(coord.shape[1] == self.data_dict['coord']['ndof'] * self.natoms)
AssertionError

[Yi-FanLi]

The reason seems to be that you do not have the correct format of data.

[isoras10]

Thank you Yi-FanLi,

I think you are right, because we got the data(coord.npy, energy.npy, ...) by using python to change a data file, which was initially prepared for ruNNer, into a deepmd format; maybe there was something wrong in the process. Unfortunately, I have not yet been able to spot it.