[Pw_forum] Error message from NEB calculation

Paolo Giannozzi giannozz at nest.sns.it
Thu Dec 27 19:03:28 CET 2007

On Wednesday 26 December 2007 21:04, Axel Kohlmeyer wrote:

> how about changing the error message that spells out in detail
> what to do and also generate a URL that directly points to the
> troubleshooting part of the documentation on quantum-espresso.org
> and/or to start a web search, e.g., on google with querying for
> "cdiaghg error site:pwscf.org"?

in order to spell out "in detail" what the error message mean, one
has to know in detail why the error occurs. Years ago I spent several 
days chasing this error. Finally I gave up: it was a random error, 
occurring in a library, even on one of the best machines available 
at the time (sp3); guess what may happen on a PC (Piece of Crap). 
Unless somebody proves the opposite, I safely assume that it is 
not a bug in the code. This completes my assignement :-)

I am also very dissatisfied with the status of error reporting in 
q-e, for multiple reasons, but any improvement would require 
a new interface to the error handling routine; since there are 
2354 calls in the q-e suite as of today (counted using:
"grep errore */*f90| grep -i call | wc -l") my guess is that this 
is not going to happen anytime soon. Suggestions welcome.

> i'm "in transit" at the moment, but give me a couple of days and
> i could generate a patch of that kind

Solutions are much more welcome than suggestions!

Paolo Giannozzi, Democritos and Udine University 

More information about the users mailing list