Closed Xi-yuanWang closed 3 years ago
Does sel
in your parameters contain 2 values?
https://github.com/deepmodeling/deepmd-kit/blob/59d780c77aaf0c0692d1bb56a630c50bc987ea13/examples/water/train/water_se_a.json#L4-L7
Yes, and here is my param.json and dataset. error.zip
Creating a file error/0/system/type_map.raw
can solve the problem:
Co
Ni
I am marking this issue as a bug and would like to discuss whether we need to solve the problem without type_map.raw
. Thanks!
I set the typemap in param.json as ["Co","Ni"], and use a dataset of bulk Ni. Then ntypes error happens!
And the same param works well when using a alloy dataset( all type.raw have two elements)