[Wien] lapw2 stops
Laurence Marks
L-marks at northwestern.edu
Fri Jan 30 13:27:07 CET 2009
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.
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