[CP2K:4646] Cp2k compiled but some test files fail

Hongqian Sang wek... at gmail.com
Thu Oct 24 16:19:53 CEST 2013


Hi Iain,

 We are also using ifort 14.0.0 and saw the same error.

Adding two lines at the end of arch file, cp2k is running now.
dbcsr_index_operations.o: dbcsr_index_operations.F
        $(FC) -c $(FCFLAGS2) $<
The first SCF step gave right energy, then it went crazy and never 
converged.


Cheers,
Sang

在 2013年9月30日星期一UTC+8下午3时56分26秒,IBethune写道:
>
> Yes, we are using 13.1.3 from XE 2013 update 5 at the moment and it is 
> working fine. 
>
> Cheers 
>
> - Iain 
>
> -- 
>
> Iain Bethune 
> Project Manager, EPCC 
>
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>
>
>
>
>
>
>
>
> On 29 Sep 2013, at 06:24, Joe Greenstone wrote: 
>
> > Hi Iain, 
> >   
> > Had also upgraded to ifort 14.0.0 in composer xe 2013 sp1. 
> >   
> > Are you now using ifort 13.1.3 in composer xe 2013 update 5? 
> > 
> >   
> >   
> > On Saturday, 28 September 2013 05:28:10 UTC+9:30, IBethune wrote: 
> > Hi Samuel. We have also just upgraded to the intel 14.0 compiler in 
> compeer ex 2013 sp 1 and saw the same problem for various test cases. I've 
> reported a bug to Intel and am currently waiting for them to investigate. 
>  For now it's better to use the 13.1 compiler! 
> > 
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