[CP2K:7466] compiling cp2k-3.0 on blugene/q

Iain Bethune ibet... at epcc.ed.ac.uk
Mon Mar 7 08:56:40 UTC 2016

Dear Jorge,

If you are using the standard IBM-BGQ-MPI.popt arch file, it assumes that the $FFTW3_INCLUDE, $LAPACK_INCLUDE are set to the directories where those headers reside.  Likewise $LIBINTLIB, $FFTW3_LIB, $SCALAPACK_LIB, $LAPACK_LIB point to the locations of the libraries.  This might not be done for you by the modules, so you might need to set them yourself, or alternatively edit the arch file.  You can see exactly what each module you load is doing by running:

module show lapack/xl (for example)

The fact that you get different errors when running with -j 4 is just because in that case one of the parallel make processes hits a different error first.  You still need to fix both of them

- Iain


Iain Bethune
Project Manager, EPCC

Email: ibet... at epcc.ed.ac.uk
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> On 6 Mar 2016, at 12:52, jorge alarcon <alar... at gmail.com> wrote:
> Hello cp2k users and developers,
> I am a new user. I am trying to compile cp2k on an IBM blugene/Q using the standard makefile provided by calling the following script:
>    #!/bin/bash
>    cd $HOME/cp2k/cp2k/makefiles
>    module purge all
>    module load xl
>    module load lapack/xl
>    module load scalapack/xl
>    module load fftw/xl/3.3.4 
>    module list
>    make -j 4 ARCH=IBM-BGQ-MPI VERSION=psmp 
>    ##make ARCH=IBM-BGQ-MPI VERSION=psmp
> and i get the following error: 
>    /gpfs/u/home/TSDM/TSDMjral/cp2k/cp2k/src/pw/fft/fftw3_lib.F:450: error: fftw3.f: No such file or directory
>    make[3]: *** [fftw3_lib.o] Error 1
> I would appreciate any help that you could provide. Also, on a side note, when i make without the -j option it tells me htat it cannot findthe lapack, scalapack, and blass libraries. 
> I do not know if it may be related.
> Jorge
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