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Known Bugs

How to report bugs

Use our Github issue tracker to report new bugs.

Also check there for other issues that may not have made it into these lists.

See the FAQ page for solutions to common issues.

Bugs present in NWChem binary packages

  • The packages shipped with Ubuntu Bionic 18.04 are buggy. Calculations stop with the error
spcart_bra2etran: nbf_xj.ne.nbf_sj  (xj-sj) =                   5

https://groups.google.com/g/nwchem-forum/c/RA0tYxdfvaw https://nwchemgit.github.io/Special_AWCforum/st/id3386/Ubuntu_18.html https://bugs.launchpad.net/ubuntu/+source/nwchem/+bug/1675817

Please use commands to install an updated version (as described at the NWChem 7.0.0 release page)

sudo apt -y install curl  python3-dev gfortran  mpi-default-bin mpi-default-dev libopenblas-dev ssh

curl -LJO https://github.com/nwchemgit/nwchem/releases/download/v7.0.0-release/nwchem-data_7.0.0-3_all.ubuntu_bionic.deb
curl -LJO https://github.com/nwchemgit/nwchem/releases/download/v7.0.0-release/nwchem_7.0.0-3_amd64.ubuntu_bionic.deb

sudo dpkg -i nwchem-data_7.0.0-3*_bionic.deb  nwchem_7.0.0-3*_bionic.deb

Known bugs for NWChem 6.8

make USE_ARUR=n

Fix available in the branches master and hotfix/release-6-8