[gpaw-users] installation of gpaw

[Marcin Dulak]

Hi,

Boris Averkiev wrote:
> I am trying to install gpaw on cluster in my home directory (I am just user, not administrator). As it is written in manual, I first did Custom installation
> I installed NumPy -  numpy-1.3.0 in my home directory
>   
what blas/lapack did you use to build numpy?
> Also I installed ASE - python-ase-3.3.1.1390
> We have blas and lapac libraries in MKL, so I specified the path to these libraries in customize.py
> #library_dirs = ['/soft/intel/mkl/10.2.5.035/lib/em64t']
> And libraries themselves
> #libraries = ['mkl_lapack', 'mkl_intel_thread', 'mkl_def', 'mkl-mc', 'mkl_core', 'guide', 'mkl_intel_ilp64', 'mkl_blas95_ilp64']
> However, it didn’t work. When I run “python setup.py build_ext 2>&1 | tee build_ext.log” command, I got error “cannot find -lblas”, so I changed all “blas” to “mkl_blas95_ilp64” and all “lapack” to “mkl_lapack” in config.py. After that it compiled, however it also gave the following message:
>   
there is no need to change config.py (it should not be changed), are you 
sure that your settings in customize.py are uncommented (I see # in 
front of the variables)?
Every time you compile please run `python setup.py clean` (or just 
remove the build directory).
Linking with mkl is tricky: i would start with a guess at 
http://software.intel.com/en-us/articles/intel-mkl-link-line-advisor/,
and then search for missing symbols using nm  (for undefined reference 
to symbol_ use: nm /soft/intel/mkl/10.2.5.035/lib/em64t/lib*.so | grep 
"T symbol_")
Please also set scalapack = False in customize.py first.
> * Scientific is not installed.
>   You will not be able to write and read wave functions
>   in the netCDF format.
> * Using standard mkl_lapack
> * Compiling with ScaLapack
> * Architecture: linux-x86_64
> * Only a serial version of gpaw was built!
>
> We have MPI - intel mpi, but I don't know how should I specify it.
>   
let's get the serial version working first.

Best regards,

Marcin
> When I run test 
> gpaw-test 2>&1 | tee test.log
> it fails. I have attached the test.log file
> Information about cluster - SGI Altix XE 1300 Linux Cluster
> Could you help me to resolve those problems?
> Thank you 
>
> Boris
>
>
>       
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-- 
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Marcin Dulak
Technical University of Denmark
Department of Physics
Building 307, Room 229
DK-2800 Kongens Lyngby
Denmark
Tel.: (+45) 4525 3157
Fax.: (+45) 4593 2399
email: Marcin.Dulak at fysik.dtu.dk

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