[gpaw-users] Questions about Parallel Runs

[Marcin Dulak]

Hi,

is you gpaw built with mpi support?
What does:
ldd `which gpaw-python`
say?
To build the parallel version, mpicc must be in PATH at the build time,
or the customize.py must include the relevant mpi information.
Please look at the following example of  the 
https://trac.fysik.dtu.dk/projects/gpaw/browser/trunk/doc/install/Linux/Niflheim/customize-thul-acml.py
(the scalapack settings and the platform_id variable at the end of the 
customize.py are not relevant to your case - anyway
the example of using platform_id is described here 
https://wiki.fysik.dtu.dk/gpaw/install/Linux/Niflheim/Niflheim.html#niflheim).

Best regards,

Marcin

Hongliang Xin wrote:
> Dear gpaw-users,
>
> We have been trying to figure out what is the problem with the 
> parallel gpaw calculations recently.
> I know there is definitely the problem due to the following several 
> observations:
> 1. There is no benefit for calculations with multiple processors 
> compared with one serial calculation.
> 2. It seems it only runs several serial versions of the program 
> without any communication between nodes. 
> 3. After calculation is done, there are always .gpaw and another 
> .old.gpaw files with exactly the same size.
> 4. I did not see any indication that the job is paralleled.
>
> The gpaw is compiled without difficulty with the configuration as 
> shown in the bottom. The job is submitted according to the gpaw 
> documentation using:
> mpirun -np $NP -machinefile $PBS_NODEFILE gpaw-python Script.py
>
> Any suggestion will be very welcome.
>
> thanks,
>
> Hongliang
>
>
> * Using standard lapack
> * Architecture: linux-x86_64
> * Building a custom interpreter
> libraries ['acml', 'gfortran']
> library_dirs ['/home/software/rhel5/acml/4.0.1-gcc/gfortran64/lib']
> include_dirs 
> ['/home/software/rhel5/python/lib64/python2.4/site-packages/numpy/core/include', 
> 'c/libxc']
> define_macros []
> extra_link_args []
> extra_compile_args ['-Wall', '-std=c99']
> runtime_library_dirs []
> extra_objects []
>
> Parallel configuration
> mpicompiler mpicc
> mpi_libraries []
> mpi_library_dirs []
> mpi_include_dirs []
> mpi_define_macros []
> mpi_runtime_library_dirs []
>
>
>
> -- 
> Hongliang Xin
> Ph.D. Candidate
> Dept. of Chemical Engineering
> University of Michigan
> 3166 HH Dow
> 2300 Hayward
> Ann Arbor, MI 48109
> Phone: (734) 647-8051
> E-mail: hxin at umich.edu <mailto:hxin at umich.edu>
> ------------------------------------------------------------------------
>
> _______________________________________________
> gpaw-users mailing list
> gpaw-users at listserv.fysik.dtu.dk
> https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users

-- 
***********************************
 
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

***********************************