[Wien] lapw2 stops
Robert Laskowski
rolask at theochem.tuwien.ac.at
Fri Jan 30 01:05:51 CET 2009
it looks like it did not enter into l2main. But something can be in buffer, and
this is not the end of the output. However if this is the output, the crash must be in
fermi search. Are you sure you have enough eigenvalues calculated in lapw1.
regards
Robert
On Thursday 29 January 2009, Oleg Artamonov wrote:
>
> This is the last three line in the output2_proc_0
> KVEC( 7899) = -8 -8 -83 11.5874 6
> KVEC( 7900) = -8 -8 83 11.5874 6
> KVEC( 7901) = -5 -3 -182 11.5875 12
>
>
>
> > and what is at the end of the output2_proc_0?
> >
> > Robert
> This is the last three line in
> KVEC( 7899) = -8 -8 -83 11.5874 6
> KVEC( 7900) = -8 -8 83 11.5874 6
> KVEC( 7901) = -5 -3 -182 11.5875 12
> Regards, Oleg
>
> >
> > On Thursday 29 January 2009, Oleg Artamonov wrote:
> >> Dear Robert Laskowski,
> >>
> >> Thans for reply.
> >>
> >> > hej,
> >> >
> >> > What does -traceback show, where does it crash? Did you try -check.
> >>
> >> This is from case.dayfile
> >> *****************
> >> cycle 1 (Thu Jan 29 12:23:19 MSK 2009) (40/99 to go)
> >>
> >> > lapw0 (12:23:19) 39.958u 1.652s 0:42.62 97.6% 0+0k 0+0io 0pf+0w
> >> > lapw1 (12:24:02) 418.846u 6.664s 7:08.84 99.2% 0+0k 0+0io 0pf+0w
> >> > lapw2 (12:31:11) Segmentation fault
> >> 0.232u 0.020s 0:00.50 50.0% 0+0k 0+0io 0pf+0w
> >> error: command /home/senina/Wien_08_3_parallel/lapw2 lapw2.def failed
> >>
> >> > stop error
> >> ************************
> >>
> >> > What is in output2_proc_0 ?
> >> >
> >> This is the beginning of case.output2_proc_0
> >> *******************
> >> init_parallel_2 0 8 1 8
> >> 1
> >> Running LAPW2 on 2 processors
> >>
> >> MPI run on 8 processors in MPI_COMM_WORLD
> >> 8 processors in MPI_vec_COMM (atoms splitting)
> >> 1 processors in MPI_atoms_COMM (vector splitting)
> >> myid= 0
> >> myid_atm= 0
> >> myid_vec= 0
> >>
> >> Modus: TOT
> >> no read error
> >> RECPR LIST: NOFI
> >>
> >>
> >>
> >>
> >> --------------------------------------------------
> >> S T R U C T U R A L I N F O R M A T I
> >> O N
> >> --------------------------------------------------
> >>
> >>
> >> SUBSTANCE = octavetmp
> >>
> >> LATTICE = P
> >> LATTICE CONSTANTS ARE = 5.4518540 5.4518540 114.0000000
> >> NUMBER OF ATOMS IN UNITCELL = 11
> >> MODE OF CALCULATION IS = RELA
> >> TYPE OF COORDINATES IN DSPLIT=
> >> generate new recprlist
> >> KXMAX,KYMAX,KZMAX 11 11 218
> >> 8772 PLANE WAVES GENERATED (INCLUDING FORBIDDEN H,K,L)
> >>
> >> nwav1,kn 11111 8772
> >> KVEC( 1) = 0 0 0 0.0000 1
> >> *******************
> >> Thank you,
> >> Oleg.
> >>
> >>
> >> > regards
> >> >
> >> > Robert
> >> >
> >> > On Wednesday 28 January 2009, Oleg Artamonov wrote:
> >> >> 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/
> >> >>
> >> >>
> >> >>
> >> >> _______________________________________________
> >> >> Wien mailing list
> >> >> Wien at zeus.theochem.tuwien.ac.at
> >> >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> >> >>
> >> >
> >> >
> >> >
> >> >
> >> > --
> >> > Dr Robert Laskowski
> >> >
> >> > Vienna University of Technology,
> >> > Institute of Materials Chemistry,
> >> > Getreidemarkt 9/165-TC, A-1060 Vienna
> >> >
> >> > tel. +43 1 58801 15686
> >> > Fax +43 1 58801 15698
> >> > _______________________________________________
> >> > Wien mailing list
> >> > Wien at zeus.theochem.tuwien.ac.at
> >> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> >> >
> >>
> >>
> >> _______________________________________________
> >> Wien mailing list
> >> Wien at zeus.theochem.tuwien.ac.at
> >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> >>
> >
> >
> >
> > --
> > Dr Robert Laskowski
> >
> > Vienna University of Technology,
> > Institute of Materials Chemistry,
> > Getreidemarkt 9/165-TC, A-1060 Vienna
> >
> > tel. +43 1 58801 15686
> > Fax +43 1 58801 15698
> > _______________________________________________
> > Wien mailing list
> > Wien at zeus.theochem.tuwien.ac.at
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> >
>
>
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--
Dr Robert Laskowski
Vienna University of Technology,
Institute of Materials Chemistry,
Getreidemarkt 9/165-TC, A-1060 Vienna
tel. +43 1 58801 15686
Fax +43 1 58801 15698
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