Building HOOMD-blue with LLVM

[Crivella]

HOOMD seems to be incompatible with newer version of LLVM (if enabled).

Tested:

• Modified version of the latest version of HOOMD-blue: HOOMD-blue-4.0.1-foss-2022a.eb changing
  • foss-2022a -> foss-2024a
  • 4.0.1 -> 4.9.1
  • Adding -DENABLE_LLVM to the configopts (via _copts)

Using the new full build of LLVM (in order to have the shared libLLVM.so) from:

• enhance LLVM easyblock for compilation of clang/flang + other llvm-projects easybuild-easyblocks#3373
• {compiler}[SYSTEM,GCCcore/13.3.0] LLVM 19.1.1 #21611

Give raise to the error

In file included from /home/crivella/.local/easybuild/build/HOOMDblue/4.9.1/foss-2024a/hoomd-4.9.1/hoomd/hpmc/EvalFactory.h:11,
                from /home/crivella/.local/easybuild/build/HOOMDblue/4.9.1/foss-2024a/hoomd-4.9.1/hoomd/hpmc/PatchEnergyJIT.h:13,
                from /home/crivella/.local/easybuild/build/HOOMDblue/4.9.1/foss-2024a/hoomd-4.9.1/hoomd/hpmc/PatchEnergyJIT.cc:4:
/home/crivella/.local/easybuild/build/HOOMDblue/4.9.1/foss-2024a/hoomd-4.9.1/hoomd/hpmc/KaleidoscopeJIT.h: In member function llvm::Expected<llvm::JITEvaluatedSymbol> llvm::orc::KaleidoscopeJIT::findSymbol(std::string):
/home/crivella/.local/easybuild/build/HOOMDblue/4.9.1/foss-2024a/hoomd-4.9.1/hoomd/hpmc/KaleidoscopeJIT.h:134:26: error: could not convert llvm::orc::ExecutionSession::lookup(llvm::ArrayRef<llvm::orc::JITDylib*>, llvm::orc::SymbolStringPtr, llvm::orc::SymbolState)(llvm::ArrayRef<llvm::orc::JITDylib*>(const std::initializer_list<llvm::orc::JITDylib*>{((llvm::orc::JITDylib* const*)(& llvm::orc::JITDylib* const [1]{(&((llvm::orc::KaleidoscopeJIT*)this)->llvm::orc::KaleidoscopeJIT::mainJD)})), 1}), llvm::orc::MangleAndInterner::operator()(llvm::StringRef)(llvm::StringRef(Name)), llvm::orc::SymbolState::Ready) from Expected<llvm::orc::ExecutorSymbolDef> to Expected<llvm::JITEvaluatedSymbol>
  134 |         return ES->lookup({&mainJD}, Mangle(Name));
      |                ~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~
      |                          |
      |                          Expected<llvm::orc::ExecutorSymbolDef>

Which seems to be related to https://www.reddit.com/r/LLVM/comments/12kl6xk/cannot_find_executorsymboldef_compile_error/.
From the link i think this means that HOOMD is incompatible with newer version of LLVM (probably >= 17).

I tried to naively patch the files by replacing in hoomd/hpmc/KaleidoscopeJIT.h the following:

• JITEvaluatedSymbol -> ExecutorSymbolDef
• JITTargetAddress -> ExecutorAddr

which makes the compilation go further, but then it fails with errors of the type:

invalid cast from type const llvm::orc::ExecutorAddr to type float**

EDIT: Opened a feature-request on hoomd-blue main repo

• Support for LLVM >= 17 glotzerlab/hoomd-blue#1963

[joaander]

HOOMD-blue 5.0.0 removes the LLVM JIT feature. There will be no further updates to 4.9.x.

[Crivella]

Thanks @joaander ! Closing this since this is not supported anymore