Nickel cell optimization

[Matthias Krack]

Hi,

the cp2k.popt executable was compiled using the latest development version 
and the arch file Linux-x86-64-gfortran.popt.
uname -r -> 2.6.32-431.23.3.el6.x86_64

CP2K| version string:                    CP2K version 2.6 (Development 
Version)
CP2K| source code revision number:                                    
svn:14486
CP2K| is freely available from                             
http://www.cp2k.org/
CP2K| Program compiled at                          Tue Oct 28 09:13:23 CET 
2014
CP2K| Program compiled on                                             
merlinl02
CP2K| Program compiled for                                
Linux-x86-64-gfortran
CP2K| Input file name                                                    
Ni.inp

Concerning your (metallic) system: I assume you know that CP2K has not yet 
k points implemented.

Matthias

On Tuesday, 28 October 2014 20:18:11 UTC+1, Alex wrote:
>
> Hi Matthias,
>
> Thanks for your help, it's very good to know that it runs. Could you 
> please state your CP2K version and OS, and also whether the software was 
> built locally, or from a binaries package (e.g. from Debian repository)?
>
> Thank you,
>
> Alex
>
> On Tuesday, October 28, 2014 10:37:19 AM UTC-6, Matthias Krack wrote:
>>
>> Hi,
>>
>> your input does run for 100 MD steps (32 cores) even if the setup will 
>> not produce useful results.
>>
>> Matthias
>>
>> On Monday, 27 October 2014 23:27:29 UTC+1, Alex wrote:
>>>
>>> Will anyone be able to test-run an input file for me for maybe 50-100 MD 
>>> steps? 
>>> I'm trying to figure out if our cluster setup/CP2K build is causing 
>>> trouble... Attached crashed after 24 iterations during a parallel run on 
>>> eight cores (segmentation fault in one of the processes). I will really 
>>> appreciate any help.
>>>
>>> Thanks,
>>>
>>> Alex
>>>
>>>
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