[XtalOpt-devel] Xtalopt considers OK runs "failures"

[Ronald Cohen]

=============================
O interestingly if I just run obabel it work fine with no errors, but when I run avogadro it gives the error below. What does that suggest? Thanks! Ron

*** Open Babel Error  in SMARTSError
  SMARTS Error:
[#6+:1](~N:2)(~N:3)*
                    ^


Sent from my iPad

On May 1, 2013, at 4:57 PM, David Lonie <loniedavid at gmail.com> wrote:

> On Wed, May 1, 2013 at 4:14 PM, Cohen, Ron <rcohen at carnegiescience.edu> wrote:
>> I have been wondering why so many runs seem to fail using pwscf in
>> xtalopt, and it is hard to tell because the output files disappear
>> after a failed run. However, I caught one and it seems it did not fail
>> and converged fine. In the middle of the run there was this warning
>> which is why I guess it called it a failure:
>> 
>>     WARNING: info= 41 for Hessian
>> 
>>     WARNING: bfgs curvature condition failed, Theta= 0.922
>>     uphill step: resetting bfgs history
>> 
>> It ran much longer after that but ultimately xtalopt rejected it.
> 
> Does the output file open in Avogadro? It sounds like a bug in the
> OpenBabel parser.
> 
>> Is it easy to fix this behavior?
> 
> If it's a parsing error, yes. XtalOpt will also parse the xtal.out
> file searching for the string "Final" (as in final energy or so), and
> if this is not present, it marks the jobs as failure. See
> src/xtalopt/optimizers/pwscf.cpp -- more strings can be added to the
> m_completionStrings list if there's a better one you come across.
> 
>> Also, as a TODO it would be good to have
>> the reason for failure logged.
>> 
>> Another useful feature would be a stop button, with an option to kill
>> jobs or not. For example I would have to kill this run if I wanted to
>> change the code. These runs take weeks.
> 
> These won't happen until a new maintainer comes along, but I agree,
> they'd be useful features.
> 
> Dave