[Wien] lapw2 stops
Laurence Marks
L-marks at northwestern.edu
Fri Jan 30 13:11:49 CET 2009
A thought. Try removing the "-f" at the start of lapw2para and see if
this makes any difference. I had a crash in dstart with a SIGSEV for
some particular sizes (within clmextrapol) which was "cured" by this
and the code for generating the hkl's in dstart and lapw2 is almost
the same. If it is the same thing (who knows) then "x lapw2 -fermi" at
the terminal would work, but fail within a job.
On Fri, Jan 30, 2009 at 5:11 AM, Oleg Artamonov <arto at mail.nnz.ru> wrote:
> 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
>>
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
--
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
Web: www.numis.northwestern.edu
Chair, Commission on Electron Crystallography of IUCR
www.numis.northwestern.edu/
Electron crystallography is the branch of science that uses electron
scattering to study the structure of matter.
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