[Wien] lapw2 stops
Laurence Marks
L-marks at northwestern.edu
Fri Jan 30 13:27:59 CET 2009
Sorry, too early in the morning; I mean "x lapw2 -p" and "echo x lapw2
-p | at now".
On Fri, Jan 30, 2009 at 6:27 AM, Laurence Marks
<L-marks at northwestern.edu> wrote:
> Also try "x dstart -p" at the terminal (-c if you need it, and -up
> also if needed). You can then compare it to "echo x dstart -p | at
> now" (or whatever you are using to run jobs).
>
> On Fri, Jan 30, 2009 at 6:11 AM, Laurence Marks
> <L-marks at northwestern.edu> wrote:
>> 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.
>>
>
>
>
> --
> 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.
>
--
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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