Hi all,

when performing a large QM/MM computation (49 QM atoms, 7 link atoms,
886 MM atoms) with electrostatic coupling of MM charges to the
wavefunction (ELSTAT_COUPLING_MODEL=2), ADF crashes with a segmentation
fault after completing the first MM optimization upon entering the DFT
module. It happens both on Compaq XP 1000 (Alpha) and Linux systems. The
program runs happily enough when I use pure MM electrostatics
(ELSTAT_COUPLING_MODEL=1).

Does anybody know about this problem? Am I doing something wrong?

Related:

When I explicitly select OPTIMIZE METHOD SD in a QM/MM computation, the
program still appears to perform a BFGS optimization. Has anybody
encountered this one? Any tips?

Kind regards

Gunnar

--
Dr. Gunnar Jeschke
Max-Planck-Institute for Polymer Research
Postfach 3148
D-55021 Mainz
Germany
Tel.  : +49-6131-379 126
Fax.  : +49-6131-379 100
e-mail: jeschke_at_scientist.com
        jeschke_at_mpip-mainz.mpg.de
Web   : http://www.mpip-mainz.mpg.de/~jeschke