GROMACS 2024.1 issues with test suite for Neoverse V1 with GCC 13.2.0 and OpenMPI 4.1.6

Summary

When including vanilla GROMACS 2024.1 in EESSI we are seeing consistent test suite failures for Neoverse V1 with GCC 13.2.0 and OpenMPI 4.1.6 (see test_log.out.gz for full test suite output).

We're happy to help investigate this further.

Exact steps to reproduce

We do have steps that would help to reproduce this exact failure in https://www.eessi.io/docs/adding_software/debugging_failed_builds/ but that bar is probably a little high so we are happy to help investigate this.

I guess what is most important is how GROMACS is configured:

cmake  -DCMAKE_INSTALL_PREFIX=/cvmfs/software.eessi.io/versions/2023.06/software/linux/aarch64/neoverse_v1/software/GROMACS/2024.1-foss-2023b \
-DCMAKE_BUILD_TYPE=Release \
-DCMAKE_SYSROOT=/cvmfs/software.eessi.io/versions/2023.06/compat/linux/aarch64 \
-DCMAKE_C_COMPILER=/cvmfs/software.eessi.io/versions/2023.06/software/linux/aarch64/neoverse_v1/software/OpenMPI/4.1.6-GCC-13.2.0/bin/mpicc \
-DCMAKE_CXX_COMPILER=/cvmfs/software.eessi.io/versions/2023.06/software/linux/aarch64/neoverse_v1/software/OpenMPI/4.1.6-GCC-13.2.0/bin/mpicxx \
-DCMAKE_Fortran_COMPILER=/cvmfs/software.eessi.io/versions/2023.06/software/linux/aarch64/neoverse_v1/software/OpenMPI/4.1.6-GCC-13.2.0/bin/mpifort \
-DCMAKE_POLICY_DEFAULT_CMP0094=NEW -DCMAKE_VERBOSE_MAKEFILE=ON -DCMAKE_FIND_USE_PACKAGE_REGISTRY=OFF \
-DGMX_MPI=ON -DGMX_THREAD_MPI=OFF -DGMX_DOUBLE=ON  -DGMX_GPU=OFF  \
-DGMX_VERSION_STRING_OF_FORK=EasyBuild-4.9.0  \
-DMPIEXEC=/cvmfs/software.eessi.io/versions/2023.06/software/linux/aarch64/neoverse_v1/software/OpenMPI/4.1.6-GCC-13.2.0/bin/mpirun  \
-DMPIEXEC_NUMPROC_FLAG=-np  -DNUMPROC=16  -DGMXAPI=ON  \
-DPYTHON_EXECUTABLE=/cvmfs/software.eessi.io/versions/2023.06/software/linux/aarch64/neoverse_v1/software/Python/3.11.5-GCCcore-13.2.0/bin/python  \
-DGMX_PYTHON_PACKAGE=ON  -DGMX_PREFER_STATIC_LIBS=OFF  -DGMX_EXTERNAL_BLAS=ON -DGMX_EXTERNAL_LAPACK=ON  \
-DGMX_X11=OFF  -DGMX_OPENMP=ON  -DGMX_BLAS_USER="/cvmfs/software.eessi.io/versions/2023.06/software/linux/aarch64/neoverse_v1/software/FlexiBLAS/3.3.1-GCC-13.2.0/lib/libflexiblas.so"  \
-DGMX_LAPACK_USER="/cvmfs/software.eessi.io/versions/2023.06/software/linux/aarch64/neoverse_v1/software/FlexiBLAS/3.3.1-GCC-13.2.0/lib/libflexiblas.so"  \
-DBUILD_SHARED_LIBS=ON  /tmp/bot/easybuild/build/GROMACS/2024.1/foss-2023b/gromacs-2024.1/

(this does not include relevant environment variables like CMAKE_LIBRARY_PATH, if you would like these please let me know)