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Troubleshooting

RuNNer 2.0 Issues

Library not found

Error: ERROR: No lapack library found

Solution: Install BLAS/LAPACK libraries:

# On Ubuntu/Debian
sudo apt-get install liblapack-dev libopenblas-dev

# On RHEL/Rocky/CentOS
sudo dnf install lapack-devel openblas-devel

Or point to an MKL installation:

export MKLROOT=/opt/intel/mkl
./configure

Static linking issues

Error: WARNING: SWITCHING TO A NON-STATIC BUILD

Solution: This is usually fine. Static builds require all libraries in static form. To explicitly force dynamic linking:

./configure STATIC=OFF

FFTW3 not found

Error: WARNING: SWITCHING TO A NON-FFTW3 BUILD

Solution: Install FFTW3 or specify the path:

# Install FFTW3
sudo apt-get install libfftw3-dev  # Ubuntu/Debian
sudo dnf install fftw-devel        # RHEL/Rocky

# Or specify custom path
./configure FFTW_ROOT=/path/to/fftw3

Note: FFTW is only required for using PW or PPPM solvers. For 3G and 4G for small systems the Ewald summation is faster. Thus, you only need FFTW if you are interessted in large systems and are using 3G or 4G potentials.

MPI not detected

Error: WARNING: SWITCHING TO NON-MPI BUILD

Solution: Use an MPI compiler wrapper:

./configure FC=mpiifort  # Intel
./configure FC=mpif90    # GNU

Reconfiguration

If you need to change settings after an initial configure:

# Reconfigure with new options
./configure FC=gfortran MKL=OFF

# Clean build directory
make clean

# Rebuild
make -j

RuNNerASE Issues

Import error: Module not found

Error: ModuleNotFoundError: No module named 'runnerase_prediction'

Solutions:

  • Ensure virtual environment is activated: source .venv/bin/activate
  • Verify installation: pip list | grep runnerase
  • Reinstall: uv pip install -e . (with UV)

Dependency resolution issues

Problem: Packages can't resolve local dependencies

Solutions:

  • Use the UV method (handles dependencies automatically)
  • If using pip, install in correct order: runner-interface → core → prediction → training → active-learning
  • Clear pip cache: pip cache purge

libRuNNer.so not found

Error: OSError: libRuNNer.so: cannot open shared object file

Solution: Add the RuNNer build directory to your library paths:

export LIBRARY_PATH=/path/to/runner2:$LIBRARY_PATH
export LD_LIBRARY_PATH=/path/to/runner2:$LD_LIBRARY_PATH

# Make permanent by adding to ~/.bashrc:
echo 'export LD_LIBRARY_PATH=/path/to/runner2:$LD_LIBRARY_PATH' >> ~/.bashrc

Python version incompatibility

Error: ERROR: Python version >= 3.10 required

Solutions:

  • Check Python version: python --version
  • Use Python 3.10+, preferably 3.12
  • Create environment with specific version: uv venv --python 3.12

Getting Help

RuNNer 2.0 (Fortran)

RuNNerASE (Python)