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Make OpenMP, Kokkos, and Cabana hard dependencies#5276

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jngrad merged 15 commits into
espressomd:pythonfrom
RudolfWeeber:shared_mem_everywhere
Apr 14, 2026
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Make OpenMP, Kokkos, and Cabana hard dependencies#5276
jngrad merged 15 commits into
espressomd:pythonfrom
RudolfWeeber:shared_mem_everywhere

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find src/core -name '.hpp' -o -name '.cpp' -o -name '*.impl.hpp' |
xargs grep -l ESPRESSO_SHARED_MEMORY_PARALLELISM |
xargs -I{} unifdef -DESPRESSO_SHARED_MEMORY_PARALLELISM -t {} -o /dev/null

…M disabled

find src/core -name '*.hpp' -o -name '*.cpp' -o -name '*.impl.hpp' | \
    xargs grep -l ESPRESSO_SHARED_MEMORY_PARALLELISM | \
    xargs -I{} unifdef -DESPRESSO_SHARED_MEMORY_PARALLELISM -t {} -o /dev/null
@RudolfWeeber RudolfWeeber force-pushed the shared_mem_everywhere branch from 56920ec to 5b0dbc9 Compare March 22, 2026 11:55
@jngrad jngrad force-pushed the shared_mem_everywhere branch from a8ff3cb to 941fb0d Compare April 1, 2026 22:39
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jngrad commented Apr 1, 2026

Blocked by espressomd/docker#224

Now that all CI jobs use shared memory, FPE tests can run on the parallel code, and divisions by zero are detected.

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jngrad commented Apr 1, 2026

A floating-point exception is triggered in cufftPlan3d. Using ./pypresso --gdb ../testsuite/python/coulomb_tuning.py CoulombCloudWallTune.test_p3m_gpu with a hardcoded mesh=156 reproduces the issue on lama. I'm not exactly sure why CUDA is affected by FPE traps, this is supposed to be a CPU feature.

ScaFaCoS dipoles are also affected, usually in the tuning function. GDB has trouble extracting the source code from my ScaFaCoS library built in Debug mode...

The Verlet test triggers a FPE because we purposefully place 1000 particles at the box origin to check the Verlet list backup algorithm when the neighbor list is too small. This test clearly needs to be skipped when FPE is enabled.

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jngrad commented Apr 9, 2026

Blocked by the bugfix PR #5286

Improve sampling in the Grand-Canonical Monte Carlo tutorial.
Cite the relevant literature.
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jngrad commented Apr 10, 2026

Blocked by PR #5288 due to undersampling in the GCMC tutorial

@jngrad jngrad self-assigned this Apr 10, 2026
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@jngrad jngrad added this to the ESPResSo 5.1 milestone Apr 10, 2026
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jngrad commented Apr 10, 2026

Merge conflict with #5287, I'm working on it.

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jngrad commented Apr 14, 2026

Blocked by #5292

@jngrad jngrad changed the title Remove the fallback code, where Kokkos versions are available Make OpenMP, Kokkos, and Cabana hard dependencies Apr 14, 2026
@jngrad jngrad marked this pull request as ready for review April 14, 2026 14:24
@jngrad jngrad added Core dependencies Pull requests that update a dependency file labels Apr 14, 2026
@jngrad jngrad merged commit 9c1a379 into espressomd:python Apr 14, 2026
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