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

[Cohen, Ron]

Is the github repository the up to date repository for xtalopt? Thanks! Ron


On Wed, 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