[Wien] Error in WIEN2k 14 MPI Jobs

[Peter Blaha]

There is not much information in your mail about an error message. It 
seems clear that it fails in the lapw1 step (but even this could be a 
follow-up of a problem in lapw0).

Very often the problem lies in the definition of the "blacs"-library. 
You have:
-lmkl_blacs_lp64
but this must be adapted to your specific mpi-version. In the 
scalapack-libraries there are   blacks for   intelmpi, openmpi   and a 
generic one. You have to find out which of these libraries are 
appropriate for your mpi.

Am 14.02.2016 um 00:45 schrieb Valerie Base:
> Hello,
>
> My WIEN2k 14 serial jobs run fine but my MPI jobs always crash in the
> first SCF cycle. I get the following message in the log file:
>
>   LAPW0 END
> PuO2_bulk.scf1up_1: No such file or directory.
> grep: *scf1up*: No such file or directory
> PuO2_bulk.scf1dn_1: No such file or directory.
> grep: *scf1dn*: No such file or directory
> FERMI - Error
> cp: cannot stat `.in.tmp': No such file or directory
>
>  >   stop error
>
>
>
> Please note that the code compiled correctly; the details of the OPTIONS
> file are shown below.
>
> current:FOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback
> -assume buffered_io -I$(MKLROOT)/include -I$(MKLROOT)/include/intel64/lp64
> current:FPOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML
> -traceback -assume buffered_io -I$(MKLROOT)/include
> -I$(MKLROOT)/include/intel64/lp64
> current:FFTW_OPT:-DFFTW3
> -I/opt/apps/intel16/cray_mpich_7_2/fftw3/3.3.4/include
> current:FFTW_LIBS:-lfftw3_mpi -lfftw3
> -L/opt/apps/intel16/cray_mpich_7_2/fftw3/3.3.4/lib
> current:LDFLAGS:$(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -pthread
> current:DPARALLEL:'-DParallel'
> current:R_LIBS:-L$(MKLROOT)/lib/$(MKL_TARGET_ARCH)/libmkl_lapack95_lp64.a -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH)/
> -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -openmp -lpthread
> current:RP_LIBS:-lmkl_scalapack_lp64 -lmkl_blacs_lp64 $(R_LIBS)
> current:MPIRUN:/opt/apps/tacc/bin/mpirun -np _NP_ -machinefile _HOSTS_
> _EXEC_
> current:MKL_TARGET_ARCH:intel64
>
> Any help would be much appreciated.
>
> Thanks,
>
> Valerie
>
>
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-- 
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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    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/staff/tc_group_e.php
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