[DFTB-Plus-User] Simulation stops, glibc related error

Puja Goyal pgoyal at chem.wisc.edu
Thu Jan 13 04:51:33 CET 2011

Thanks Balint. I used the standard binary on the DFTB+ webpage and on using it too, the simulation stops at the same point. I have attached a tarball which contains the relevant files. I used the mio-0-1 parameter set.



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On Jan 10, 2011, at 2:33 AM, B?lint Aradi wrote:

> Dear Puja,
>> I have been running NVE simulations for the protonated water cluster (H2O)21H+ in the gas phase. I am using second order SCC-DFTB and I am running simulations at several different temperatures (I equilibrated the system to the desired temperature by an NVT simulation first). At some of the temperatures, I can run a 50 ps long simulation without any problem. However, at some temperatures, the simulation just stops at some point and I get the following error:
>> *** glibc detected *** dftb+: free(): invalid pointer: 0x0000000006f96480 ***
> Seems like a bug in the memory management (e.g. array boundary problem).
>> I don't think there is a problem with my executable because I have used the same executable to run many other simulations and it works fine. I also ran the autotest suite with this executable and there was 100% match. I have tried restarting the simulation from the point at which it stopped but I get the same error always. Has anyone come across a similar problem before? I would really appreciate any help regarding how to solve this problem.
> Could you please send me a complete example, so that I can reproduce
> it? (E.g. the input you use for the restarting, which also fails.) Also,
> could you please try it with the standard binaries to be found on the
> webpage, in order to check, if our binaries produces the same?
> Thanks in advance,
>   B?lint
> -- 
> Dr. B?lint Aradi
> Bremen Center for Computational Materials Science, University of Bremen
> http://www.bccms.uni-bremen.de/en/~b_aradi
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