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

[Puja Goyal]

Sorry for not being accurate enough in the last post. I actually used the SLKO parameter files used in our group. The O-O and H-H files are the same as what is available in the standard mio-0-1 set on dftb.org. However, the O-H repulsive potential we use is a bit different from the O-H repulsive potential in the O-H.skf file in the standard mio-0-1 set. I just tested the restarting with the the mio-0-1 set from dftb.org. As expected, the energies and forces turn out to be slightly different and the simulation doesn't stop at the point at which it was stopping earlier. But I am not sure if it this is a solution. 

Thanks 

Puja

On Jan 12, 2011, at 9:51 PM, Puja Goyal wrote:

> 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.
> 
> Thanks
> 
> Puja
> 
> <proton_21w_files.tgz>
> On Jan 10, 2011, at 2:33 AM, Bálint 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,
>> 
>>  Bálint
>> 
>> -- 
>> Dr. Bálint Aradi
>> Bremen Center for Computational Materials Science, University of Bremen
>> http://www.bccms.uni-bremen.de/en/~b_aradi
>> 
>> 
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