Parallel CP2K installation using MKL

[권대운]

Dear Andreas

Great!! 

I think, it seems the install complete. and other version to.

Because, The error was not output the execution was as follows:
  $ module load mpi/intel-14.0/openmpi-1.8.1  <------ Do module load "intel 
/ intel-14.0" is also automatically load.
  $ cd [cp2k_root]/tests/QS/benchmark
  $ mpirun -np 8 ../../../exe/Linux-x86-64-intel/cp2k.popt -i ./H2O-32.inp

so that output is shown below:
####many text result#########
#######ellipsis##############

cp2k.popt          0000000000441DF2  Unknown               Unknown  Unknown
cp2k.popt          0000000000440536  Unknown               Unknown  Unknown
libc.so.6          00000035D2A1ED5D  Unknown               Unknown  Unknown
cp2k.popt          0000000000440429  Unknown               Unknown  Unknown
-------------------------------------------------------
Primary job  terminated normally, but 1 process returned
a non-zero exit code.. Per user-direction, the job has been aborted.
-------------------------------------------------------
--------------------------------------------------------------------------
mpirun detected that one or more processes exited with non-zero status, 
thus causing
the job to be terminated. The first process to do so was:

 Process name: [[61589,1],4]
 Exit code:    174

The answer to the question:
   
1)
  $ldd [cp2k_root]/exe/Linux-x86-64-intel/cp2k.popt 
linux-vdso.so.1 =>  (0x00007fffdd986000)
libpthread.so.0 => /lib64/libpthread.so.0 (0x00000035d3200000)
libm.so.6 => /lib64/libm.so.6 (0x00000035d3600000)
libmpi_usempif08.so.0 => 
/opt/mpi/intel-14.0/openmpi-1.8.1/lib/libmpi_usempif08.so.0 
(0x00002b3d81063000)
libmpi_usempi_ignore_tkr.so.0 => 
/opt/mpi/intel-14.0/openmpi-1.8.1/lib/libmpi_usempi_ignore_tkr.so.0 
(0x00002b3d81288000)
libmpi_mpifh.so.2 => 
/opt/mpi/intel-14.0/openmpi-1.8.1/lib/libmpi_mpifh.so.2 (0x00002b3d8148a000)
libmpi.so.1 => /opt/mpi/intel-14.0/openmpi-1.8.1/lib/libmpi.so.1 
(0x00002b3d816df000)
libc.so.6 => /lib64/libc.so.6 (0x00000035d2a00000)
/lib64/ld-linux-x86-64.so.2 (0x00000035d2600000)
libgcc_s.so.1 => /lib64/libgcc_s.so.1 (0x00000035d9200000)
libdl.so.2 => /lib64/libdl.so.2 (0x00000035d2e00000)
libnl.so.1 => /lib64/libnl.so.1 (0x00000035e9e00000)
librdmacm.so.1 => /usr/lib64/librdmacm.so.1 (0x00000031ffc00000)
libosmcomp.so.3 => /usr/lib64/libosmcomp.so.3 (0x00000031ff400000)
libibverbs.so.1 => /usr/lib64/libibverbs.so.1 (0x00002b3d81ccb000)
libpsm_infinipath.so.1 => /usr/lib64/libpsm_infinipath.so.1 
(0x00002b3d81eda000)
libopen-rte.so.7 => 
/opt/mpi/intel-14.0.3/openmpi-1.8.1/lib/libopen-rte.so.7 
(0x00002b3d8212e000)
libopen-pal.so.6 => 
/opt/mpi/intel-14.0.3/openmpi-1.8.1/lib/libopen-pal.so.6 
(0x00002b3d82452000)
libnuma.so.1 => /usr/lib64/libnuma.so.1 (0x00002b3d82769000)
librt.so.1 => /lib64/librt.so.1 (0x00000035d3e00000)
libnsl.so.1 => /lib64/libnsl.so.1 (0x00000035e4800000)
libutil.so.1 => /lib64/libutil.so.1 (0x00000035e5200000)
libifport.so.5 => 
/opt/intel/composer_xe_2013_sp1.3.174/compiler/lib/intel64/libifport.so.5 
(0x00002b3d82973000)
libifcore.so.5 => 
/opt/intel/composer_xe_2013_sp1.3.174/compiler/lib/intel64/libifcore.so.5 
(0x00002b3d82ba2000)
libimf.so => 
/opt/intel/composer_xe_2013_sp1.3.174/compiler/lib/intel64/libimf.so 
(0x00002b3d82ee3000)
libintlc.so.5 => 
/opt/intel/composer_xe_2013_sp1.3.174/compiler/lib/intel64/libintlc.so.5 
(0x00002b3d833a6000)
libsvml.so => 
/opt/intel/composer_xe_2013_sp1.3.174/compiler/lib/intel64/libsvml.so 
(0x00002b3d835fc000)
libifcoremt.so.5 => 
/opt/intel/composer_xe_2013_sp1.3.174/compiler/lib/intel64/libifcoremt.so.5 
(0x00002b3d841f8000)
libirng.so => 
/opt/intel/composer_xe_2013_sp1.3.174/compiler/lib/intel64/libirng.so 
(0x00002b3d84566000)
libibumad.so.3 => /usr/lib64/libibumad.so.3 (0x00000031ff800000)
libinfinipath.so.4 => /usr/lib64/libinfinipath.so.4 (0x00002b3d8476e000)

2) $ which mpifort
    /opt/mpi/intel-14.0/openmpi-1.8.1/bin/mpifort

3) $ mpifort --version
      ifort (IFORT) 14.0.3 20140422
EOF

But I would like to create a module.
I will create only one?

ex)
#%Module 1.0
#
#  CP2K module

set topdir [cp2k_root_path]
set version 2.6.2



prepend-path PATH $topdir/exe/Linux-x86-64-intel
prepend-path LD_LIBRARY_PATH $topdir/lib/Linux-x86-64-intel/popt
module load mpi/intel-14.0/openmpi-1.8.1

Thank you for answer

Regards

Kwon

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