ABACUS+DeePMD requires MPI parallelism

[YuLiu98]

Details

Currently, ABACUS enables molecular dynamics calculations with DeePMD-kit. However, the MPI parallelism does not work, which affects the performance.

The MPI parallelism should be supported in the future.

Task list for Issue attackers (only for developers)

• Reproduce the performance issue on a similar system or environment.
• Identify the specific section of the code causing the performance issue.
• Investigate the issue and determine the root cause.
• Research best practices and potential solutions for the identified performance issue.
• Implement the chosen solution to address the performance issue.
• Test the implemented solution to ensure it improves performance without introducing new issues.
• Optimize the solution if necessary, considering trade-offs between performance and other factors (e.g., code complexity, readability, maintainability).
• Review and incorporate any relevant feedback from users or developers.
• Merge the improved solution into the main codebase and notify the issue reporter.

[QuantumMisaka]

In ASE and other scripts using deepmd (even deepmd-kit itself ?) are using OMP to do parallelism, I consider that MPI will be a little hard, but it is meaningful.

[WHUweiqingzhou]

Looking forward to it.