[CP2K:342] Re: High cutoff running problem

[Teodoro Laino]

I have no idea about that message but if you get an executable that  
runs I
hardly believe this could be the reason of your crash at high cutoff.
Honestly I can't understand how you can get an executable after that  
error message..

Much more interesting is the fact that you're using ifort..
There were a couple of messages of Axel about the stack to use with  
intel compiler (I'm lazy and I will just
point you to the right answer instead of repeating already said words):

http://groups.google.com/group/cp2k/browse_thread/thread/ 
aeba318f95da53b6/5859558c6ed00dac?lnk=gst&q=ulimit+axel#5859558c6ed00dac

on the other side not all intel compilers are able to compiler cp2k.
Ben, told me he was able to compile and run with 8.1 version (though  
some regtests were segfaulting)
I can say that I can compile cp2k with ifort 10.0.025 and all  
regtests pass through the check..

Teo

On 15 Oct 2007, at 18:35, chun wrote:

> Teo,
>     After I tried to compile cp2k again. I found a problem at the end
> of the compiling:
>
> IPO Error: unresolved : zgeru_
>         Referenced in libcp2k_base_lib.a(fast.o)
> rm fftrot.f90 fftsci_lib.f90 fft_lib.f90 mltfftsg_tools.f90
> fftw2_lib.f90 fftw3_lib.f90 fftacml_lib.f90 fftmkl_lib.f90
> fftessl_lib.f90 fftpre.f90 ctrig.f90 mltfftsg.f90 cp2k.f90
> fftsg_lib.f90 fftstp.f90
>
> Maybe it's the reason which causes calculation failure for high cutoff
> (too many Grids in a unit cell)? Could you let me know how to fix it?
>     The computer I am using is Dell Pentium IV. OS is Linux SUSE 9.1.
> The version of FFTW is 3.1. but I'm not sure about the version of BLAS
> and LAPACK. The arch file I used is Linux-i686.sopt and I made some
> change of the file which is :

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