[Wien] lapw2 stops

[Peter Blaha]

Hard to guess!

Maybe NUME is not big enough, so you don't have enough eigenvalues to
fill in all electrons ?

Eventually you do not have enough memory ?

Try to insert a line like:

lapw2_vector_split:2   (or 4)

into .machines

It will allocate less memory in lapw2_mpi

Oleg Artamonov schrieb:
> Dear Wien users and leaders,
> 
> The run_lapw (as well as run_lapw -p) works normal for the 7-layer surface 
> of W and stops at the beginning of lapw2 for
> the 22-layer surface of Au.
> 
> We use (48 node *4 core) cluster with 2*Intel Xeon 5335, OS = Linux SLES 10 
> SP1,
> for parallelization - mvapich-1/0/0-1844, infinityband.
> The siteconfig options are:
> 1) For MPI ( mvapich ) parallelization:
> 
> RP_LIB(SCALAPACK+PBLAS): -lmkl_intel_lp64 -lmkl_scalapack_lp64
> -lmkl_blacs_lp64 -lmkl_sequential -lmkl_em64t
> 
> FPOPT(par.comp.options): $(FOPT) -lmkl_intel_lp64 -lmkl_scalapack_lp64
> -lmkl_blacs_lp64 -lmkl_sequential -lmkl_core -liomp5 -pthread -i-static
> 
> MPIRUN commando        : /share/mvapich-1.0.1-intel/bin/mpirun_rsh
> 
> 2) For serial work:
> Compiler options:        -FR -mp1 -prec_div -r8 -pc80 -fpconstant -traceback
> -pad -align -O3 -ipo1 -DINTEL_VML -i-static -fminshared -xT -thread
> -DINTEL_VML
> 
> Linker Flags:            -L/opt/intel/mkl/10.0.3.020/lib/em64t
> 
> Preprocessor flags       '-DParallel'
> 
> R_LIB (LAPACK+BLAS):     $(FPOPT) -lmkl_intel_lp64 -lmkl_scalapack_lp64
> -lmkl_blacs_lp64 -lmkl_sequential -lmkl_core -liomp5 -pthread -i-static
> 
> Thanks in advance for any suggestions,
>                                                                         Oleg 
> Artamonov/
> 
> 
> 
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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