constrained MD simulation crashes. Why ?

Manuel Corral m.corra... at
Fri Jun 10 07:12:30 UTC 2016


I've been trying hard to sort it out by myself but I still don't get it. I 
increased the print level tag to high and then I realized that, after the 
second SCF cycle, the forces between a couple of atoms are too high

155      1      Al        -80.38251986   215.26927889   352.92629495 
433      2      O          80.39131459  -215.30119051  -353.02822305 
All interatomic forces are all right after the first cycle. This sharp 
increase concerns these two atoms after the second SCF cycle. 
*I rerun the calculation decreasing the time step. Surprisingly, things get 

It would be helpful to have the atomic coordinates of the system before the 
calculation crashes. The file with the atomic positions has only the 
coordinates of the first step, that is, of the system at the beginning of 
the calculation. The file is not updated before the crash, even though the 
input file asks cp2k to do so after every md step. 

I've read lots of things about the outer scf cycle and the preconditioner. 
I tried everything. I still don't have a clue about what's going on.

Please, is there anyone who could help me ?
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