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I am trying to build GROMACS with icc compiler but it is throwing error I have provided the error below.


": internal error: 0_76
compilation aborted for /global/scratch/groups/hpcperf/2022_Refresh/gromacs/api/nblib/topology.cpp (code 4)
make[2]: *** [api/nblib/CMakeFiles/nblib.dir/build.make:216: api/nblib/CMakeFiles/nblib.dir/topology.cpp.o] Error 4

Any help appreciated!

Pksingh
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  • Compilers should never crash; you've found a compiler bug which you should report to Intel. (With the minimal pre-processed source input that made this happen.) IDK if there was any more text in front of `": internal error: 0_76` that you left out with any more detail about what kind of internal error, but if there was, make sure to include it. The later lines are just generic reporting that the compiler exited unsuccessfully, telling us nothing about why so aren't a useful part of a [mcve]. – Peter Cordes Nov 09 '22 at 10:51
  • Your question is tagged both [icc] and [intel-oneapi]; which compiler are you actually using? Presumably ICC like you said in your title. I think Intel's OneAPI compiler is icx, the LLVM-based one, so very different compiler internals, which AlekhyaV says is supported by GROMACS. – Peter Cordes Nov 09 '22 at 11:16

2 Answers2

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A sample reproducer would help us resolve your issue from our end. However, GROMACS no longer supports Intel classic compilers (icc/icpc). It supports only the Intel LLVM compilers (icx/icpx).

AlekhyaV - Intel
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I had the same issue and can confirm that it is resolved when switching from the classic compilers to the LLVM compilers. Note that if you use MPI, you also need to change the compiler for these wrappers, either via the I_MPI_CC(X) environment variable or the -cc / -cxx option.

Christian Weiss
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