Cp2k Installation Problem

[kaliappan muthukumar]

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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