Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

xTB + GCC 14.1: multiple test fails #1109

Closed
foxtran opened this issue Sep 27, 2024 · 3 comments · Fixed by #1121
Closed

xTB + GCC 14.1: multiple test fails #1109

foxtran opened this issue Sep 27, 2024 · 3 comments · Fixed by #1121
Labels
unconfirmed This report has not yet been confirmed by the developers

Comments

@foxtran
Copy link
Contributor

foxtran commented Sep 27, 2024

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: grimme-lab/CPCM-X#40

@foxtran foxtran added the unconfirmed This report has not yet been confirmed by the developers label Sep 27, 2024
@foxtran
Copy link
Contributor Author

foxtran commented Sep 27, 2024

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

@foxtran
Copy link
Contributor Author

foxtran commented Sep 27, 2024

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

@foxtran
Copy link
Contributor Author

foxtran commented Oct 26, 2024

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

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
unconfirmed This report has not yet been confirmed by the developers
Projects
None yet
Development

Successfully merging a pull request may close this issue.

1 participant