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Add new application: sbd - #73

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william-dawson:add-sbd-benchkit
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Add new application: sbd#73
william-dawson wants to merge 8 commits into
RIKEN-RCCS:developfrom
william-dawson:add-sbd-benchkit

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@william-dawson

@william-dawson william-dawson commented Jul 31, 2026

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Depends on #74.

The branch intentionally contains #74 so the complete SBD pipeline can be
tested before the shared site fix merges. The SBD-only changes can be reviewed
at:
william-dawson/benchkit@fix-rikyu-cloud-site...add-sbd-benchkit

Summary

Add SBD selected-basis diagonalization as a BenchKit application for Rikyu
B200 GPUs and R-CCS Cloud DGX Spark.

Changes

  • Add programs/sbd/build.sh with NVHPC 26.3 Thrust builds:
    • Rikyu: cc100, rank distribution, block distribution, index reordering,
      safe MPI allreduce, and NCCL.
    • DGX Spark: cc120, rank distribution, block distribution, index
      reordering, and safe MPI allreduce.
  • Add programs/sbd/run.sh with one MPI rank per GPU and explicit local GPU
    binding.
  • Use SBD's internal Davidson timer as the FOM instead of scheduler or shell
    wall time.
  • Require SBD completion markers and validate the converged energy before
    emitting a result.
  • Add Rikyu strong-scaling rows at 4, 8, and 16 B200 GPUs.
  • Add a one-GPU DGX Spark row using the memory-safe H2O 1em5 input.
  • Include the upstream H2O FCIDUMP/determinant inputs with revision,
    checksum, and Apache-2.0 provenance.

Validation

DGX Spark

  • NVHPC 26.3, one GB10 GPU.
  • Exact energy: -76.24373504205295 Ha.
  • Internal Davidson FOM: 228.928853 s.
  • Complete scheduler elapsed time: 4 minutes 9 seconds.
  • The larger 1em7 input was rejected for this target after reaching about
    98 GB before Davidson; 1em5 completes with adequate memory headroom.

Rikyu

  • NVHPC 26.3, project rkp00012, one MPI rank per B200.
  • All full scaling runs converged to -76.243776776861 Ha.
GPUs Nodes Davidson FOM (s) 4-GPU-relative speedup
4 1 565.510 1.00x
8 2 290.222 1.95x
16 4 152.144 3.72x

A fresh validation of this BenchKit branch:

  • generated the 4/8/16-GPU scheduler matrix with partition gpu and account
    rkp00012;
  • rebuilt upstream SBD commit
    9481f290c2f49d4f8e5df9b0c9c87ea0f7937c2c through build.sh;
  • confirmed the effective cc100 rank-distributed/index-reordered/NCCL
    CMake configuration;
  • submitted the two-node/eight-GPU row through BenchKit's own
    scripts/test_submit.sh;
  • completed at -76.2437767768609 Ha with a 290.281226 s internal Davidson
    FOM; and
  • produced valid normalized result JSON with source provenance and the mult
    timing section.

Additional checks

  • Shell syntax checks pass for build.sh and run.sh.
  • git diff --check passes.
  • All included input SHA-256 checksums match their recorded upstream values.

Signed-off-by: William Dawson <william.dawson@riken.jp>
@william-dawson william-dawson changed the title Add SBD selected-basis diagonalization benchmark Add new application: sbd Jul 31, 2026
@william-dawson
william-dawson marked this pull request as ready for review July 31, 2026 06:26
Signed-off-by: William Dawson <william.dawson@riken.jp>
Signed-off-by: William Dawson <william.dawson@riken.jp>
Signed-off-by: William Dawson <william.dawson@riken.jp>
Signed-off-by: William Dawson <william.dawson@riken.jp>
Signed-off-by: William Dawson <william.dawson@riken.jp>
Signed-off-by: William Dawson <william.dawson@riken.jp>
@william-dawson
william-dawson marked this pull request as draft July 31, 2026 06:59
Signed-off-by: William Dawson <william.dawson@riken.jp>
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