-
Notifications
You must be signed in to change notification settings - Fork 139
New issue
Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.
By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.
Already on GitHub? Sign in to your account
Refactor: use less memory and optimize performance to calculate force and stress in pw base #4047
Conversation
Has the efficiency of the new algorithm been tested? Are there any test data available? |
I have not tested many cases, in Mg16Al16 case , time of |
Perhaps the QE code can be used as a reference. |
I will work with @grysgreat to accelerate performance in GPU/DCU, change this PR to draft. |
two general comments. 1) lack of doxygen-style notes or explanations. 2) both CPU and GPU codes, especially for the GPU codes, are not well-written in terms of high-performance computing (but this can be improved in future) |
I have refactored stress code structure in this PR.
In case Mg16Al16, the memory cost of stress calculation from 16752 MB to 194 MB.
Linked Issue
Close #3714
Close #4158
Close #3710
Close #4026
Close #3931
Close #4031
Unit Tests and/or Case Tests for my changes
What's changed?
Any changes of core modules? (ignore if not applicable)