[CP2K:978] Re: time for every MD step

[Teodoro Laino]

On 25 Apr 2008, at 01:20, LIANG Yunfeng wrote:

> Wow, I'm the first guy!

well.. yes... and that's the reason why I personally think that it's  
your mistake..
(anyway Axel did some very pertinent comments that justify the  
increase in the time in your MD)..

> Attached are the *.ener file. I thought the input file (attached in  
> the previous email) has already contained full information.

A general remark (no need to send us the coordinates, since Axel  
already found your bug):
This is not a puzzle game!! (There are mind games much more funny to  
be solved indeed!)..

A good rule when you have a problem and ask for help to other people  
is to let the other people reproduce your problem.
Now if you think that your system is particularly important and you  
don't want to share it with other people you MUST find
a way to reproduce the same the error with another system (the  
smallest the best) and send the whole bunch of input
files with your help request.
This has nothing to do with CP2K. This is part of the basic and  
general rule when interacting with a discussion group or
absolutely mandatory when you do a bug report or when you claim to  
have found a bug (as you did).
This will make the life of all the people easier and you can expect  
to get some help back!

Thanks
Teo
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