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[pull] develop from lammps:develop#167

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pull[bot] merged 6 commits into
comphy-lab:developfrom
lammps:develop
Jul 4, 2026
Merged

[pull] develop from lammps:develop#167
pull[bot] merged 6 commits into
comphy-lab:developfrom
lammps:develop

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Created by pull[bot] (v2.0.0-alpha.4)

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claude and others added 6 commits June 24, 2026 17:09
CommTiledKokkos::forward_comm(Pair*) and reverse_comm(Pair*) previously
fell back to the CPU CommTiled implementation, which calls the host
pack/unpack_forward_comm() routines. For Kokkos pair styles running on
the GPU this dereferences device pointers on the host and segfaults
during dynamics (issue #4942).

Mirror the approach already used in CommKokkos (comm_style brick): route
device-resident pairs through new templated forward_comm_device<>(Pair*)
and reverse_comm_device<>(Pair*) methods that pack/unpack on the device
via pack_forward_comm_kokkos()/unpack_forward_comm_kokkos() (and the
reverse equivalents), while preserving the tiled multi-proc-per-swap
communication pattern with per-proc recv offsets.

Dedicated device-resident k_buf_send_pair/k_buf_recv_pair buffers are
sized through grow_buf_pair(), which also fixes the buffer-undersizing
issue for pair communication. Host execution and the *_pair_comm_legacy
paths continue to use the CPU base-class implementation. Non-GPU-aware
MPI is supported by staging through the host mirror of the dual-view
buffers, matching CommKokkos.

Co-Authored-By: Stan Moore <stanmoore1@gmail.com>
Co-Authored-By: Claude Opus 4.8 <noreply@anthropic.com>
Claude-Session: https://claude.ai/code/session_01KDG2tvUWemKJvvW2HCsTxT
Add --output-junit to the ctest invocations of the six unit test
workflows (Linux BIGBIG, Linux FFT_SINGLE, macOS, Windows MSVC,
Linux ARM64, KOKKOS host backends) and upload the resulting XML
file as a workflow artifact.

The upload step is gated on the push event (i.e. post-merge runs on
the develop or maintenance branches) so that results from pull
request test runs are not published; those are for the submitters.
The step uses 'if: always()' so that results are uploaded especially
when tests fail. The XML files are meant for downstream reporting,
e.g. aggregating test results across the whole platform matrix on a
test status website.

Co-Authored-By: Claude Fable 5 <noreply@anthropic.com>
Claude-Session: https://claude.ai/code/session_01RZmFEmpx4SmV2vaUWBF4Yk
Save unit test results as JUnit XML artifacts on post-merge runs
KOKKOS: add GPU-aware Pair forward/reverse comm to CommTiledKokkos
@pull pull Bot locked and limited conversation to collaborators Jul 4, 2026
@pull pull Bot added the ⤵️ pull label Jul 4, 2026
@pull pull Bot merged commit 7a1f016 into comphy-lab:develop Jul 4, 2026
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2 participants