[gmx-developers] Missing things in copy_QMrec?

Åke Sandgren ake.sandgren at hpc2n.umu.se
Thu Dec 10 22:07:23 CET 2009


In copy_QMrec (gromacs 4.0.5) it copies bOPT but not bTS to qmcopy but
still uses qmcopy->bTS in an if-stmt further down which then will be
used uninitialized.

Also in the first loop over qmcopy->nrQMatoms where it copies
shiftQM, indexQM and atomicnumberQM, shouldn't xQM be copied too? It is
snew:ed right before.

Ake Sandgren, HPC2N, Umea University, S-90187 Umea, Sweden
Internet: ake at hpc2n.umu.se   Phone: +46 90 7866134 Fax: +46 90 7866126
Mobile: +46 70 7716134 WWW: http://www.hpc2n.umu.se

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