xTB + GCC 14.1: multiple test fails

[foxtran]

Describe the bug

The following tests FAILED:
	 40 - param (Failed)
	 76 - EXE_Argparser_print_help (Not Run)
	 78 - xtb/CAPI (Failed)
	 87 - xtb/gfn1 (Failed)
	 88 - xtb/gfn2 (Failed)
	 90 - xtb/hessian (Failed)
	 94 - xtb/oniom (Failed)

To Reproduce

Used commit: 43a0e4e (HEAD -> main, tag: bleed, origin/main, origin/HEAD) Allocate set%ffnb dynamically. (#1105)

$ cmake -Bbuild -DCMAKE_C_COMPILER=gcc -DCMAKE_CXX_COMPILER=g++ -DCMAKE_Fortran_COMPILER=gfortran -DCMAKE_INSTALL_PREFIX=..../xtb -DCMAKE_BUILD_TYPE=Release
cd build
make -j $(nproc)
ctest .

CMake configuration options:

-- The C compiler identification is GNU 14.1.0
-- The Fortran compiler identification is GNU 14.1.0
-- Detecting C compiler ABI info
-- Detecting C compiler ABI info - done
-- Check for working C compiler: .../gerSW/compilers/gcc/14.1/bin/gcc - skipped
-- Detecting C compile features
-- Detecting C compile features - done
-- Detecting Fortran compiler ABI info
-- Detecting Fortran compiler ABI info - done
-- Check for working Fortran compiler: .../gerSW/compilers/gcc/14.1/bin/gfortran - skipped
-- Retrieving mctc-lib from https://github.com/grimme-lab/mctc-lib
-- Found OpenMP_C: -fopenmp (found version "4.5")
-- Found OpenMP_Fortran: -fopenmp (found version "4.5")
-- Found OpenMP: TRUE (found version "4.5")
-- Retrieving tblite from https://github.com/tblite/tblite
-- Looking for Fortran sgemm
-- Looking for Fortran sgemm - not found
-- Performing Test CMAKE_HAVE_LIBC_PTHREAD
-- Performing Test CMAKE_HAVE_LIBC_PTHREAD - Failed
-- Looking for pthread_create in pthreads
-- Looking for pthread_create in pthreads - not found
-- Looking for pthread_create in pthread
-- Looking for pthread_create in pthread - found
-- Found Threads: TRUE
-- Looking for Fortran sgemm
-- Looking for Fortran sgemm - found
-- Found BLAS: .../gerSW/compilers/intel/2024.1/mkl/2024.1/lib/libmkl_gf_lp64.so;.../gerSW/compilers/intel/2024.1/mkl/2024.1/lib/libmkl_gnu_thread.so;.../gerSW/compilers/intel/2024.1/mkl/2024.1/lib/libmkl_core.so;.../gerSW/compilers/gcc/14.1/lib64/libgomp.so;-lpthread;-lm;-ldl
-- Looking for Fortran cheev
-- Looking for Fortran cheev - found
-- Found LAPACK: .../gerSW/compilers/intel/2024.1/mkl/2024.1/lib/libmkl_gf_lp64.so;.../gerSW/compilers/intel/2024.1/mkl/2024.1/lib/libmkl_gnu_thread.so;.../gerSW/compilers/intel/2024.1/mkl/2024.1/lib/libmkl_core.so;.../gerSW/compilers/gcc/14.1/lib64/libgomp.so;-lpthread;-lm;-ldl;-lpthread;-lm;-ldl
-- mstore: Find installed package
-- Retrieving mstore from https://github.com/grimme-lab/mstore
-- toml-f: Find installed package
-- Retrieving toml-f from https://github.com/toml-f/toml-f
-- Retrieving test-drive from https://github.com/fortran-lang/test-drive
-- Performing Test WITH_QP
-- Performing Test WITH_QP - Failed
-- Performing Test WITH_XDP
-- Performing Test WITH_XDP - Failed
-- dftd4: Find installed package
-- Retrieving dftd4 from https://github.com/dftd4/dftd4
-- multicharge: Find installed package
-- Retrieving multicharge from https://github.com/grimme-lab/multicharge
-- s-dftd3: Find installed package
-- Retrieving s-dftd3 from https://github.com/awvwgk/simple-dftd3
-- Retrieving cpcmx from https://github.com/grimme-lab/CPCM-X
-- Could NOT find numsa (missing: numsa_DIR)
-- Retrieving numsa from https://github.com/grimme-lab/numsa
-- Retrieving test-drive from https://github.com/fortran-lang/test-drive
-- Could NOT find toml-f (missing: toml-f_DIR)
-- Retrieving toml-f from https://github.com/toml-f/toml-f
-- Retrieving test-drive from https://github.com/fortran-lang/test-drive
-- Retrieving test-drive from https://github.com/fortran-lang/test-drive
-- Configuring done
-- Generating done
-- Build files have been written to: .../ger/xtb.2/build

Expected behaviour All tests passing.

Additional context For test 76 see: https://github.com/grimme-lab/CPCM-X/pull/40

[foxtran]

The same set of tests is failing with IFX... It is interesting

[foxtran]

With GCC 10.3 only EXE_Argparser_print_help was failed (Not Run).

[foxtran]

Compilation of src/xtb/hamiltonian.f90 with GCC 14.1 + -O2 instead of -O3 resolves test failures.

UPD: -O3 -fdisable-tree-cunrolli also works. But sometimes xtb/cpx test is faling.

Possible bug in GCC: https://gcc.gnu.org/bugzilla/show_bug.cgi?id=103247