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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--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php
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