model deviation
#1198
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I have train four models, and use lammps to calculate model deviation, and the following command is used:
pair_style deepmd nnpa.pb nnpb.pb nnpc.pb nnpd.pb out_file md.out out_freq 50 atomic relative 1.0
There is 144 atom in my system, the file md.out lists 151 values in each line. What is the meaning of these values.
I also used the following subcommand to calculate deviation of prediced forces,
dp model-devi -m nnpa.pb nnpb.pb nnpc.pb nnpd.pb -s ./data -o model_devi.out
The four model are put in the current directory, and a dump.lammpstrj file obtained from a lammps-MD calculation was tranformed into .raw file by dpdata, and then put ./data direction.
Some errors occur.
raceback (most recent call last):
File "/public/home/nsccsz_user75/bin/deepmd-kit-201/bin/dp", line 10, in
sys.exit(main())
File "/public/home/nsccsz_user75/bin/deepmd-kit-201/lib/python3.9/site-packages/deepmd/entrypoints/main.py", line 451, in main
make_model_devi(**dict_args)
File "/public/home/nsccsz_user75/bin/deepmd-kit-201/lib/python3.9/site-packages/deepmd/infer/model_devi.py", line 188, in make_model_devi
dp_data = DeepmdData(system, set_prefix, shuffle_test=False, type_map=tmap)
File "/public/home/nsccsz_user75/bin/deepmd-kit-201/lib/python3.9/site-packages/deepmd/utils/data.py", line 60, in init
atom_type_ = [type_map.index(self.type_map[ii]) for ii in self.atom_type]
File "/public/home/nsccsz_user75/bin/deepmd-kit-201/lib/python3.9/site-packages/deepmd/utils/data.py", line 60, in
atom_type_ = [type_map.index(self.type_map[ii]) for ii in self.atom_type]
ValueError: 'TYPE_0' is not in list
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