[Wien] lapw2 stops
Laurence Marks
L-marks at northwestern.edu
Fri Jan 30 14:38:01 CET 2009
Another thing to test. Add "-C" to the compilation options for lapw2
only, recompile then run again "x lapw2 -p", as a job or whatever
causes it to fail. (Make some coffee while it runs, it will be slow.)
This may bring up more information, although it may also bring up
non-bugs as well. (-C adds runtime checking which sometimes flags
completely appropriate fortran commands; I have not checked if it does
with the current lapw2.)
On Fri, Jan 30, 2009 at 6:27 AM, Laurence Marks
<L-marks at northwestern.edu> wrote:
> 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.
>
--
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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