Fix: MPI communication errors due to inconsistent R-coordinates in sparse matrix generation#6233
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mohanchen merged 8 commits intodeepmodeling:developfrom May 29, 2025
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…atch problem during sparse matrix generation) (#6555) * Fixed the bug in memory statistics * Fix: MPI communication errors due to inconsistent R-coordinates in sparse matrix generation (#6233) * Fix MPI_ERR_TRUNCATE error * Add MPI compilation macro * Temp debug info print * Move sync operation into get_R_range --------- Co-authored-by: Taoni Bao <baotaoni@pku.edu.cn>
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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.