search

brucefan1983 / GPUMD

Graphics Processing Units Molecular Dynamics
https://gpumd.org/dev
GNU General Public License v3.0
417 stars 110 forks source link

fix energy bug for multi-gpu #661

Closed brucefan1983 closed 2 weeks ago

brucefan1983 commented 2 weeks ago

Fix a bug introduced after adding dipole/polarizability prediction.

The energy for NEP part should be = instead of +=.