[Wien] lapw2 stops
Oleg Artamonov
arto at mail.nnz.ru
Fri Jan 30 12:11:39 CET 2009
Dear Robert,
You are quite right, kn=8772 in the beginning of the output2_proc_0
and there are only 7991 lines of KVEC. What can I check more?
Regards,
Oleg.
----- Original Message -----
From: "Robert Laskowski" <rolask at theochem.tuwien.ac.at>
To: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at>
Sent: Friday, January 30, 2009 3:05 AM
Subject: Re: [Wien] lapw2 stops
> 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
>> >
>>
>>
>> _______________________________________________
>> 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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