Fix: MPI communication errors due to inconsistent R-coordinates in sparse matrix generation #6233
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mohanchen
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dyzheng
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May 26, 2025
mohanchen
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May 29, 2025
kluophysics
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Jun 5, 2025
…arse matrix generation (deepmodeling#6233) * Fix MPI_ERR_TRUNCATE error * Add MPI compilation macro * Temp debug info print * Move sync operation into get_R_range
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Linked Issue
Fix #6229
Description
When generating sparse matrices using
get_R_range, different MPI processes could produce inconsistent sets of R-coordinates. This led toMPI_ERR_TRUNCATEerrors duringMPI_Allreduceoperations because the data sizes across processes mismatched.My solution is:
Synchronize R-coordinates globally:
• Added
sync_all_R_coorto aggregate R-coordinates from all processes viaMPI_Allgatherv, ensuring a consistentall_R_coorset across all ranks.Fix MPI buffer size handling:
• Corrected buffer size calculations in
MPI_Allgathervto account for 3 integers (x, y, z) per R-coordinate, resolvingMPI_ERR_TRUNCATE.