Closed qzhu2017 closed 3 years ago
@qzhu2017 @David-Zagaceta
I found something kinda weird. When I use multiple cpu to calculate EAMD for Ni-Mo dataset, the LR results change by a little bit. The only difference here is due to error in writing in the shelve database. However, I thought this is taken care of by: https://github.com/qzhu2017/PyXtal_FF/blob/01308d917750a78e0ebf09eab2e424462b624715/pyxtal_ff/utilities/__init__.py#L141-L144
_Originally posted by @yanxon in https://github.com/qzhu2017/PyXtal_FF/issues/19#issuecomment-647675246_
@qzhu2017 @David-Zagaceta
I found something kinda weird. When I use multiple cpu to calculate EAMD for Ni-Mo dataset, the LR results change by a little bit. The only difference here is due to error in writing in the shelve database. However, I thought this is taken care of by: https://github.com/qzhu2017/PyXtal_FF/blob/01308d917750a78e0ebf09eab2e424462b624715/pyxtal_ff/utilities/__init__.py#L141-L144
_Originally posted by @yanxon in https://github.com/qzhu2017/PyXtal_FF/issues/19#issuecomment-647675246_