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gRASPA for ARM Arch64 - #91

Merged
Xiaoyi-ZHANG23 merged 3 commits into
snurr-group:mainfrom
rahulkhand:aarch64-ARM-builds-rk
Aug 17, 2026
Merged

gRASPA for ARM Arch64#91
Xiaoyi-ZHANG23 merged 3 commits into
snurr-group:mainfrom
rahulkhand:aarch64-ARM-builds-rk

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@rahulkhand

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Summary

This expands the usability of gRASPA to ARM processors, specifically the DeltaAI cluster at the National Center for Supercomputing Applications.

Scope

Certain narrowing conversions when storing multidimensional atom data both produce loud warnings and in some cases errors that prevent a build. These have been rectified with static_casts.

Validation

  • Following Cluster-Setup/DeltaAI_ARM/README.md succeeds.
  • Tested running the nvc_main.x program from Examples and compared the results with legacy RASPA2 showing similar uptake values for MOFs.
  • Tested with 2 GPU nodes physically present and see on 1 node roughly ~60% utilization during Initialization and Production phases. For sanity RASPA2 shows 0% GPU, and both use 99% of the CPU.

@Xiaoyi-ZHANG23
Xiaoyi-ZHANG23 merged commit e4edfc2 into snurr-group:main Aug 17, 2026
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2 participants