[CP2K:7452] libxc versions 2.2.2 and above

Iain Bethune ibet... at epcc.ed.ac.uk
Thu Feb 25 13:14:12 CET 2016


Hard to say exactly without seeing the whole arch file, but these errors occur because your LIBS variable does not correctly point to the library files.

e.g. from the output, you are trying to link a scalapack library by passing the path ‘/libscalapack-gnu.a’ but there is no file there (i.e. in the root directory), with that name.

You need to locate all of the libraries which you require and pass either the correct full paths to the linker i.e.

/full/path/to/my/libscalapack.a

or add a library search path and name i.e.

-L/full/path/to/my -lscalapack

As to the location of your libraries (or if they are installed correctly) I can’t tell you!

Cheers

- Iain

--

Iain Bethune
Project Manager, EPCC

Email: ibet... at epcc.ed.ac.uk
Twitter: @IainBethune @PrimeGrid @CP2Kproject
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> On 24 Feb 2016, at 02:10, SaeeD PourasaD <saeedp... at gmail.com> wrote:
> 
> Dear Mr.Bethune , 
> 
> Thanks for your reply . 
> With your kind attention I could pass that error but now I have this one :  
> 
> gfortran: error: /libscalapack-gnu.a: No such file or directory
> gfortran: error: /lib/libacml.a: No such file or directory
> gfortran: error: /fftw/3.3-gnu/lib64/libfftw3.a: No such file or directory
> gfortran: error: /libxc/2.2.0-gnu/lib64/libxcf90.a: No such file or directory
> gfortran: error: /libxc/2.2.0-gnu/lib64/libxc.a: No such file or directory
> gfortran: error: /libint/1.1.4-LARGE_L-gnu/lib64/libderiv.a: No such file or directory
> gfortran: error: /libint/1.1.4-LARGE_L-gnu/lib64/libint.a: No such file or directory
> make[3]: *** [/home/saeed/cp2k/cp2k/exe/Linux-x86-64-gfortran/graph.popt] Error 1
> make[3]: *** Waiting for unfinished jobs....
> make[2]: *** [all] Error 2
> make[1]: *** [popt] Error 2
> make: *** [all] Error 2
> 
> I have installed OpenBlas Scalapack fftw3 libint libxc  on my computer .
> Can you please let me know what the problem is ? 
> Best Regards,
> Saeed.
> 
> On Wednesday, February 24, 2016 at 12:27:22 AM UTC+9, IBethune wrote:
> Hi Saeed, 
> 
> The syntax for the include should be: 
> 
> > -I/home/saeed/libxc-2.2.2/INCLUDE 
> 
> and I guess probably lower-case include rather than INCLUDE. 
> 
> You also will need to force a recompile of the libxc files, the easiest way to do that is run: 
> 
> touch /path/to/cp2k/src/xc/* 
> 
> Then run your make again. 
> 
> - Iain 
> 
> -- 
> 
> Iain Bethune 
> Project Manager, EPCC 
> 
> Email: ibe... at epcc.ed.ac.uk 
> Twitter: @IainBethune @PrimeGrid @CP2Kproject 
> Web: http://www2.epcc.ed.ac.uk/~ibethune 
> Tel/Fax: +44 (0)131 650 5201/6555 
> Mob: +44 (0)7598317015 
> Addr: 2404 JCMB, The King's Buildings, Peter Guthrie Tait Road, Edinburgh, EH9 3FD 
> 
> > On 23 Feb 2016, at 08:33, SaeeD PourasaD <saee... at gmail.com> wrote: 
> > 
> > Dear CP2K users , 
> > 
> > I want to install CP2K but I get this error : 
> > 
> >   This version of CP2K ONLY works with libxc versions 2.2.2 and above. 
> > 
> > I added libxc directory in Linux-x86-64-gfortran.popt file in Arch directory : 
> > 
> > FCFLAGS    = $(DFLAGS) -O2 -ffast-math -ffree-form -ffree-line-length-none\ 
> >              -ftree-vectorize -funroll-loops\ 
> >              -mtune=native\ 
> >              -I$(ACML_INC) -I$(FFTW_INC) -I$(LIBINT_INC) -I$(/home/saeed/libxc-2.2.2)/INCLUDE -I$(LIBXC_INC) 
> > 
> > 
> > But again I get this error ! can you please help me about that ? 
> > 
> > Best Regards, 
> > Saeed. 
> > 
> > -- 
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