[CP2K:3588] Cp2k Installation Problem

Urban Borštnik urban.b... at gmail.com
Mon Nov 7 09:25:28 CET 2011


Hello,

in the arch file (probably arch/Linux-x86-64-intel) you should change
some of the variables to values appropriate for your machine (i.e.,
location of libraries).

But in any case from the output you pasted it seems that you get an
executable.  It is called "cp2k.popt" and its location is in
exe/Linux-x86-64-intel.

Cheers,
Urban

On Thu, 2011-11-03 at 18:07 +0100, kaliappan muthukumar wrote:
> Dear All,
> 
> 
> I end up with a problem during complilation of Cp2k on my computer.
> During compilation, there was a problem with the below error message.
>  
> -----
> mpif90 -D__INTEL -D__FFTSG -D__parallel -D__BLACS -D__SCALAPACK
> -D__FFTW3 -I -O3 -xW -heap-arrays 64 -funroll-loops -fpp -free
> -D__COMPILE_ARCH="\"Linux-x86-64-intel\"" -D__COMPILE_DATE="\"Tue Nov
>  1 12:00:13 CET 2011\"" -D__COMPILE_HOST="\"ektorp\""
> -D__COMPILE_LASTCVS="\"D/lib////\"" -I -o /home/work/
> Software_Try/cp2k/cp2k/makefiles/../exe/Linux-x86-64-intel/cp2k.popt
> cp2k.o /home/work/Software_Try/cp2k/cp2k/makefiles/../lib/Linux-x86-64-intel/popt/libcp2k_lib.a /home/Software_Try/cp2k/cp2k/makefiles/../lib/Linux-x86-64-intel/popt/libcp2k_dbcsr_lib.a /home/Software_Try/cp2k/cp2k/makefiles/../lib/Linux-x86-64-intel/popt/libcp2k_fft_lib.a /home/Software_Try/cp2k/cp2k/makefiles/../lib/Linux-x86-64-intel/popt/libcp2k_base_lib.a /home/Software_Try/cp2k/cp2k/makefiles/../lib/Linux-x86-64-intel/popt/libcp2k_ma_lib.a    /libscalapack.a /libblacs_init.a /libblacs.a /libacml.a /libacml_mv.a /libfftw3.a
> 
> 
>   566  ld: cannot find /libfftw3.a: No such file or directory
> -----
> 
> 
> I get rid of this problem, by manually specifying the location of
> libfftw3.a file
> as follows
>  
> mpif90 -D__INTEL -D__FFTSG -D__parallel -D__BLACS -D__SCALAPACK
> -D__FFTW3 -I -O3 -xW -heap-arrays 64 -funroll-loops -fpp -free
> -D__COMPILE_ARCH="\"Linux-x86-64-intel\"" -D__COMPILE_DATE="\"Tue Nov
>  1 12:00:13 CET 2011\"" -D__COMPILE_HOST="\"ektorp\""
> -D__COMPILE_LASTCVS="\"D/lib////\"" -I
> -o /home/work/Software_Try/cp2k/cp2k/makefiles/../exe/Linux-x86-64-intel/cp2k.popt cp2k.o /home/Software_Try/cp2k/cp2k/makefiles/../lib/Linux-x86-64-intel/popt/libcp2k_lib.a /home/Software_Try/cp2k/cp2k/makefiles/../lib/Linux-x86-64-intel/popt/libcp2k_dbcsr_lib.a /home/Software_Try/cp2k/cp2k/makefiles/../lib/Linux-x86-64-intel/popt/libcp2k_fft_lib.a /home/Software_Try/cp2k/cp2k/makefiles/../lib/Linux-x86-64-intel/popt/libcp2k_base_lib.a /home/Software_Try/cp2k/cp2k/makefiles/../lib/Linux-x86-64-intel/popt/libcp2k_ma_lib.a    /libscalapack.a /libblacs_init.a /libblacs.a /libacml.a /libacml_mv.a ${HOME}/local/lib/libfftw3.a ${HOME}/local/lib/lapack_LINUX.a${HOME}/local/lib/libgoto2.a
> ------
> 
> 
> After this, i end up with the file
> called a.out on the makefile folder.
> This is 5MB and looks like a executable.
> 
> 
> But, when i execute it with the test folder in the ATOM section like
> a.out  Xe.in > Xe.out
> 
> 
> I ended up with error.
> 
> 
> ----------------------------------
>  mynode            0  numnodes           1
>  dbcsr_io:dbcsr_print Contents of matrix named 
>  this is my matrix a
>            
>   
>  dbcsr_io:dbcsr_print Flags  F F F type           3 serial      111111
>  dbcsr_io:dbcsr_print         0 blocks         0 nzes,         0 data
> els
>          0 used
>  dbcsr_io:dbcsr_print Full size    8x    9
>  dbcsr_io:dbcsr_print Blocked size    4x    3
> ------------------------------------------------
> 
> 
> I get the same error irrespective of what input file.
> 
> 
> In this regard, could you please help where it is going wrong.
> 
> 
> My best regards,
> Muthukumar
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