search

deepmodeling / deepmd-kit

A deep learning package for many-body potential energy representation and molecular dynamics
https://docs.deepmodeling.com/projects/deepmd/
GNU Lesser General Public License v3.0
1.45k stars 499 forks source link

[BUG] _GPU version gives wrong results_ #668

Closed dfz05 closed 3 years ago

dfz05 commented 3 years ago

Summary

GPU version gives wrong results. When I run a minimization task by using the GPU version (Deepmd-kit standalone 1.3.3), sometimes there is a sudden increase in the potential energy. However, if the CPU version was used, there is no such problem.

Step CPU PotEng TotEng Pxx Pyy Pzz Lx Ly Lz 999 97.233572 -5404.4774 -5404.4774 20.158298 -7.3528705 12.085191 34.105647 34.074605 34.071433 1000 98.504249 -5261.9372 -5261.9372 -4195.7038 -4834.5739 -3836.2866 34.105647 34.074605 34.071433

The source files are too large for me to upload. Please contact me (dfzshiwo@163.com) for the input files.

denghuilu commented 3 years ago

680 check the pr page for more discussions

dfz05 commented 3 years ago

A similar bug was also found when running MC+MD by using the GPU version of deepmd-kit-2.0.0beta0. The potential energy frequently shifts to unbelievable values. Nevertheless, this bug dose not cause any failure to the simulation process in this situation.

njzjz commented 3 years ago

Fixed in #812.