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Quantum espresso 7.2 gives segmentation faults if compiled with OpenMP #20077

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Crivella opened this issue Mar 11, 2024 · 1 comment
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@Crivella
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When running pw.x compiled with the QuantumESPRESSO-7.2-intel-2022b.eb config file, i always obtain a segmentation fault with the following stack trace

forrtl: severe (153): allocatable array or pointer is not allocated
Image              PC                Routine            Line        Source             
pw.x               00000000004C8544  Unknown               Unknown  Unknown
pw.x               00000000004214C2  Unknown               Unknown  Unknown
pw.x               000000000041AD74  Unknown               Unknown  Unknown
pw.x               000000000059347E  Unknown               Unknown  Unknown
pw.x               0000000000417E0F  Unknown               Unknown  Unknown
pw.x               0000000000417C5D  Unknown               Unknown  Unknown
libc.so.6          00007F7BAA229D90  Unknown               Unknown  Unknown
libc.so.6          00007F7BAA229E40  __libc_start_main     Unknown  Unknown
pw.x               0000000000417B75  Unknown               Unknown  Unknown

This seems to be related to compiler-explorer/compiler-explorer#5483 and having OpenMP enabled, as using a newer/older enough version of the intel compiler or disabling OpenMP from the toolchain options seems to solve the problem

@ocaisa
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ocaisa commented Mar 11, 2024

BTW Looking at the linked issue, this is a global problem with OpenMP and the llvm-based Intel compilers (up until the 2024 releases where the issue seems to have been fixed)

@boegel boegel added this to the release after 4.9.0 milestone Mar 13, 2024
@boegel boegel modified the milestones: 4.9.1, release after 4.9.1 Apr 3, 2024
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