Skip to content

Restore CP2K grid integration parallel baseline - #12

Open
guanLeTea wants to merge 3 commits into
mainfrom
pragmas-updates
Open

Restore CP2K grid integration parallel baseline#12
guanLeTea wants to merge 3 commits into
mainfrom
pragmas-updates

Conversation

@guanLeTea

@guanLeTea guanLeTea commented Jul 25, 2026

Copy link
Copy Markdown
Collaborator

Promotes cp2k_grid_integrate to a level 3 represenation by restoring the parallel baseline from the upstream
Changes:
-Relocated cp2k_grid_integrate to "hpcagent_bench" canonical benchmark location
-Restore task-level OpenMP parallelism
-Preserve SIMD vectorization
-Updated YAML
-Updated port tests

Validation (local)
-Port test passes
-e2 runs
-Numerical validation with the reference file

Promotes cp2k_density_matrix_trs4 to a level 4 represnation by restoring meaningful production-style parallism
Changes:

  • Relocated cp2k_density_matrix_trs4 to the canonical "hpcagent_bench" benchmark location
  • Added the canonical _fp64 Fortran ABI wrapper derived from the manifest binding
  • Restored DBCSR-style block-row OpenMP parallelism into standalone sparse matrix multiplication
  • Preserved serial execution for numerically sensitive TRS4 logic (trace, gamma, convergence, branch selection)
  • Updated YAML
  • Updated and extended port tests

Validation (local):

  • BenchSpec discovery succeeds
  • Port tests pass
  • End-to-end numerical tests pass
  • Numerical validation against the NumPy/Fortran reference
  • Bitwise-identical results with OMP_NUM_THREADS=1, 2, and 4
  • OpenMP-enabled native reference verified

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment

Labels

None yet

Projects

None yet

Development

Successfully merging this pull request may close these issues.

1 participant