Fix: check restart file reading and fix MPI datatype mismatch for bool flag#7660
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DanielZhao0432 wants to merge 7 commits into
Open
Fix: check restart file reading and fix MPI datatype mismatch for bool flag#7660DanielZhao0432 wants to merge 7 commits into
DanielZhao0432 wants to merge 7 commits into
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…ot.py Refactored input file handling to check for 'ElecStaticPot.cube' in subdirectories. Added error handling for missing input files.
Fix: resolve undefined variable and early termination in aveElecStatPot.py
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Linked Issue
Fixes #7547
Description
This PR addresses two potential issues in the Molecular Dynamics (MD) restart functions of both
FIREandMSSTschemes:MPI Datatype Mismatch (Memory Safety):
In
FIRE::restartandMSST::restart, the status flagokis declared as a C++bool(typically 1 byte). However,MPI_Bcastwas broadcasting it usingMPI_INT(typically 4 bytes). This mismatch can cause stack memory corruption (specifically buffer overflow on receiving processes and out-of-bounds read on the root process).To resolve this, we change the MPI datatype to
MPI_C_BOOLto align with the rest of the ABACUS codebase and safely match the size of the boolean variable.Unchecked File Extraction:
Previously, the file stream extraction (
file >> step_rst_ >> ...) was performed without validating the success of the read operation. If the restart file was empty, truncated, or contained invalid data formats, the variables would silently remain in an uninitialized or corrupted state.We now check the stream state after reading and correctly set
ok = falseif any extraction fails.Files Changed
source/source_md/fire.cppsource/source_md/msst.cpp