Parallel CP2K installation using MKL

[권대운]

<https://lh3.googleusercontent.com/-E7d9wTOWL0A/VvNR9lh37wI/AAAAAAAACbk/2aqib53UUlYeyXKiEAru5mLnfcwScX-Sg/s1600/MKL_lib_intel64_contents.png>

<https://lh3.googleusercontent.com/-hZ9tfkC--1U/VvNPw67VcfI/AAAAAAAACbY/-UWRUwVhufMHsaKRnT2QcD1urqzzYzkTQ/s1600/module%2Bavail.png>
Hi Andreas

I managed system is HPC. And  already installed openmpi, mpich modules.

The answer to this you ask:
1) HPC machine

2) 
$module av

------------------------------------------------------------------------------------------------------------------------------ 
/opt/modulefiles 
-------------------------------------------------------------------------------------
abaqus/6.14-2        fftw/2.1.5/mpich2-1.4.1p1/gcc-4.4/single/fftw-2.1.5   
      fftw/3.3.4/mpich2-1.4.1p1/gcc-4.4/single/fftw-3.3.4         
lammps/9Dec14
ansys/15.0           
 fftw/2.1.5/mpich2-1.4.1p1/intel-14.0/double/fftw-2.1.5     
 fftw/3.3.4/mpich2-1.4.1p1/intel-14.0/double/fftw-3.3.4     
mpi/gcc-4.4/mvapich2-2.1a
ansys/16.1           
 fftw/2.1.5/mpich2-1.4.1p1/intel-14.0/single/fftw-2.1.5       
fftw/3.3.4/mpich2-1.4.1p1/intel-14.0/single/fftw-3.3.4     
 mpi/gcc-4.4/openmpi-1.6.5
ansys/16.2            fftw/2.1.5/openmpi-1.8.1/gcc-4.4/double/fftw-2.1.5   
       fftw/3.3.4/openmpi-1.8.1/gcc-4.4/double/fftw-3.3.4         
mpi/gcc-4.4/openmpi-1.8.1
comsol/50             fftw/2.1.5/openmpi-1.8.1/gcc-4.4/single/fftw-2.1.5   
        fftw/3.3.4/openmpi-1.8.1/gcc-4.4/single/fftw-3.3.4         
 mpi/intel-14.0/mvapich2-2.1a
comsol/51             fftw/2.1.5/openmpi-1.8.1/intel-14.0/double/fftw-2.1.5 
      fftw/3.3.4/openmpi-1.8.1/intel-14.0/double/fftw-3.3.4       
mpi/intel-14.0/openmpi-1.6.5
comsol/52             fftw/2.1.5/openmpi-1.8.1/intel-14.0/single/fftw-2.1.5 
       fftw/3.3.4/openmpi-1.8.1/intel-14.0/single/fftw-3.3.4       
 mpi/intel-14.0/openmpi-1.8.1
fftw/2.1.5/gcc-4.4/double/fftw-2.1.5                 
 fftw/3.3.4/gcc-4.4/double/fftw-3.3.4                  gaussian/09         
                           qe/5.3.0
fftw/2.1.5/gcc-4.4/single/fftw-2.1.5                   
fftw/3.3.4/gcc-4.4/single/fftw-3.3.4                   hdf5/1.8.14         
                            r/3.2.3
fftw/2.1.5/intel-14.0/double/fftw-2.1.5               
fftw/3.3.4/intel-14.0/double/fftw-3.3.4                hdf5/p-1.8.14       
                           vasp/5.3
fftw/2.1.5/intel-14.0/single/fftw-2.1.5               
 fftw/3.3.4/intel-14.0/single/fftw-3.3.4                 intel/intel-14.0   
                              vasp-vtst/5.2.12
fftw/2.1.5/mpich2-1.4.1p1/gcc-4.4/double/fftw-2.1.5       
fftw/3.3.4/mpich2-1.4.1p1/gcc-4.4/double/fftw-3.3.4       intel/mkl-14.0

If difficult to see, click and look at this.

<https://lh3.googleusercontent.com/-hZ9tfkC--1U/VvNPw67VcfI/AAAAAAAACbY/-UWRUwVhufMHsaKRnT2QcD1urqzzYzkTQ/s1600/module%2Bavail.png>

3) Below is a $MKLROOT/lib/intel64 on type command 'ls'.

<https://lh3.googleusercontent.com/-E7d9wTOWL0A/VvNR9lh37wI/AAAAAAAACbk/2aqib53UUlYeyXKiEAru5mLnfcwScX-Sg/s1600/MKL_lib_intel64_contents.png>

4) Is that right asking you which version of the intel compiler?

Intel compiler version will probably be 14.0.

Which is exactly how do I check?


Apart from the 'popt'
'ssmp', 'psmp' wanted to know how to install.


Thanks!

regards
Kwon
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