[Wien] Problem to run Wien2k in parallel mode

[Peter Blaha]

Your .machines file is wrong. You are requesting a mpi calculation, but WIENncm is
not mpi parallel. You can use only k-parallel calculations.


Am 15.05.2012 21:00, schrieb Matheus Lessa .:
> Hello fellows,
> I've been trying to run Wien2k in parallel mode and, after finally succeed, inadvertently I delete the .Machines file and since then, I think because of that, I haven't more
> achieved run the application in parallel mode. In serial mode it usually occurs without errors.
> Does anyone have any idea what might be happening?
> Below is some information that may be important.
>
> OPTIONS File:
> current:FOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -I/opt/
> intel/Compiler/11.1/080/mkl/lib/em64t -i-static
> current:FPOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -I/opt
> /intel/Compiler/11.1/080/mkl/include -i-static
> current:LDFLAGS:$(FOPT) -L/opt/intel/Compiler/11.1/080/mkl/lib/em64t -pthread -i
> -static
> current:DPARALLEL:'-DParallel'
> current:R_LIBS:-lmkl_lapack95_lp64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_cor
> e -openmp -lpthread -i-static
> current:RP_LIBS:-lmkl_scalapack_lp64 -lmkl_solver_lp64 -lmkl_blacs_lp64 -L/home/
> admin/libs/fftw/lib/ -lfftw_mpi -lfftw $(R_LIBS)
> current:MPIRUN:mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_
>
> .machines file:
> granularity:1
> 1:zumbi:4
> 1:no0:4
> residue:zumbi
>
> The system is formed by two identical machines with: Intel Quad-Core processor, 8GB RAM Memory, Oracle Grid Engine,MPICH2 1.4 with MPD, Ifort 11.1 with MKL and FFTW,
> BLAS,BLACS,Lapack and Scalapack libraries.
> The Zumbi node is the main node.
>
> The error exit is:
>
> [admin at zumbi gaas]$ run_lapw -p
> LAPW0 END
> gaas.scf1_1: FNosuch file or directory
> FERMI - Error
> cp: impossible to get state of ".in.tmp": Nosuch file or directory
> rm: wasn't possible to remove ".in.tmp":Nosuch file or directory
> rm: wasn't possible to remove ".in.tmp1": Nosuch file or directory
>
>  > stop error
>
> lapw2.error file
> Error in LAPW2
> 'LAPW2' - can't open unit: 30
> 'LAPW2' - filename: gaas.energy_1
> ** testerror: Error in Parallel LAPW2
>
> P.S: The compilation occurs without errors or warnings
> Thanks foreveryone's attention.
>
> MLessa
> Computer Science Student
> FederalUniversityofBahia
>
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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