[CP2K:167] Re: about output handling in cp2k
teodor... at gmail.com
Wed Jul 11 19:14:13 CEST 2007
could be a bug..
is it a large input file? Is there any chance to debug on it?
At which point of the calculation is it stopping?
p.s.: soon you will have also the IONS+CENTERS.xyz ;-)
On 11 Jul 2007, at 19:11, Axel wrote:
> On Jul 11, 10:13 am, Teodoro Laino <teodor... at gmail.com> wrote:
>> Ciao Axel,
>> The bug with the DCD should be fixed now.. check when you've occasion
>> to do that and let me know in case of other problems..
> ciao teo,
> yep. i managed to sneak a compilation and test past the CCSD(T)
> job that is currently clogging my machine, and it works for me, too.
> thanks a lot,
> p.s.: trying to chase down a rather elusive problem on the XT3 now.
> QS just stops after a few steps. cvs from 18-06-2007 works,
> cvs of last weekend didn't. oh well...
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