deepmodeling / abacus-develop

An electronic structure package based on either plane wave basis or numerical atomic orbitals.

Home Page:http://abacus.ustc.edu.cn

Geek Repo:Geek Repo

Github PK Tool:Github PK Tool

When performing relaxation calculations using single precision, the GPU memory usage keeps increasing

kogareru1z opened this issue · comments

Describe the bug

When using the RTX 4090 for single precision calculations, the GPU memory usage increases continuously with each iteration, eventually leading to an out-of-memory error. However, this issue does not occur when using double precision.
test.zip

Expected behavior

No response

To Reproduce

No response

Environment

No response

Additional Context

No response

Task list for Issue attackers (only for developers)

  • Verify the issue is not a duplicate.
  • Describe the bug.
  • Steps to reproduce.
  • Expected behavior.
  • Error message.
  • Environment details.
  • Additional context.
  • Assign a priority level (low, medium, high, urgent).
  • Assign the issue to a team member.
  • Label the issue with relevant tags.
  • Identify possible related issues.
  • Create a unit test or automated test to reproduce the bug (if applicable).
  • Fix the bug.
  • Test the fix.
  • Update documentation (if necessary).
  • Close the issue and inform the reporter (if applicable).

@denghuilu and @haozhihan, could you have a look?

Is there any solution?