[Wien] MPI problem for LAPW2

[Duy Le]

Thank you for your all inputs.
I am running test on a system of 21 atoms, with spin polarized calculation,
with 2 k-points, without inversion symmetry. Of course this test only with
small system. So there would be no problem with the matrix size. The
.machines file I have provided in my previous email.

Good news, the problem has been solved. By using:

lapw2_vector_split:$NCUS_per_MPI_JOB

I am able to finish the benchmark test with 1, 2, 4, 8, 16 CPUS (on the same
nodes) by fully MPI or by hydrid K-parallel& MPI.

I am really not sure the way I do is correct. (
lapw2_vector_split:$NCUS_per_MPI_JOB)
Could anyone explain this for me? I am pretty new with Wien2k.

Thank you.

On Wed, Sep 30, 2009 at 3:12 AM, Peter Blaha
<pblaha at theochem.tuwien.ac.at>wrote:

> Very unusual, I cannot believe that 3 or 7 nodes run efficiently (lapw1) or
> are necessary.
> Maybe memory is an issue and you should try to set
>
> lapw2_vector_split:2
>
> (with a even number of processors!)
>
>  I can run mpi with lapw0, lapw1, and lapw2. However, lapw2 can run without
>> problem with certain number of PROCESSORS PER MPI JOB (in both cases: fully
>> mpi and/or hybrid k-parallel+mpi). Those certain numbers are 3 and 7. If I
>> try to run with other numbers of PROCESSORS PER MPI JOB, it gives me an
>> message like below. This problem doesn't occur with lapw0 and lapw1. If any
>> of you could give me some suggestion of fixing this problem, it would be
>> appreciated.
>>
>> [compute-0-2.local:08162] *** An error occurred in MPI_Comm_split
>> [compute-0-2.local:08162] *** on communicator MPI_COMM_WORLD
>> [compute-0-2.local:08162] *** MPI_ERR_ARG: invalid argument of some other
>> kind
>> [compute-0-2.local:08162] *** MPI_ERRORS_ARE_FATAL (goodbye)
>> forrtl: error (78): process killed (SIGTERM)
>> Image              PC                Routine            Line        Source
>>          libpthread.so.0    000000383440DE80  Unknown               Unknown
>>  Unknown
>> ........... etc....
>>
>>
>> Reference:
>> OPTIONS file:
>> current:FOPT:-FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML
>> -traceback
>> current:FPOPT:$(FOPT)
>> current:LDFLAGS:$(FOPT) -L/share/apps/fftw-3.2.1/lib/ -lfftw3
>> -L/share/apps/inte
>> l/mkl/10.0.011/lib/em64t -i-static -openmp
>> current:DPARALLEL:'-DParallel'
>> current:R_LIBS:-lmkl_lapack -lmkl_core -lmkl_em64t -lguide -lpthread
>> current:RP_LIBS:-lmkl_scalapack_lp64 -lmkl_solver_lp64_sequential
>> -Wl,--start-gr
>> oup -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lmkl_blacs_openmpi_lp64
>> -Wl,--
>> end-group -lpthread -lmkl_em64t -L/share/apps/intel/fce/10.1.008/lib -limf
>> current:MPIRUN:mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_
>>
>> Openmpi 1.2.6
>> Intel compiler 10
>>
>> .machines
>> lapw0:compute-0-2:4
>> 1:compute-0-2:4
>> granularity:1
>> extrafine:1
>> lapw2_vector_split:1
>>
>> --------------------------------------------------
>> Duy Le
>> PhD Student
>> Department of Physics
>> University of Central Florida.
>>
>>
>> ------------------------------------------------------------------------
>>
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>
>
> --
>
>                                      P.Blaha
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
> Email: blaha at theochem.tuwien.ac.at    WWW:
> http://info.tuwien.ac.at/theochem/
> --------------------------------------------------------------------------
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>



-- 
--------------------------------------------------
Duy Le
PhD Student
Department of Physics
University of Central Florida.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20090930/f96bac91/attachment.htm>