[gpaw-users] Questions about Parallel Runs

[Hongliang Xin]

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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://listserv.fysik.dtu.dk/pipermail/gpaw-users/attachments/20100412/e2fc482f/attachment.html