[CP2K:342] Re: High cutoff running problem

Teodoro Laino teodor... at gmail.com
Mon Oct 15 16:56:41 UTC 2007

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):


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..


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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