[Wien] lapw2 stops
Oleg Artamonov
arto at mail.nnz.ru
Mon Feb 2 20:18:04 CET 2009
Dear Laurence Marks,
I started both from a W_console and as a PBS job.
Unfortunately, in both cases x lapw2 -p crushes and
x lapw2 -p -fermi works normal.
The compilation options -C for lapw2 works well, but I did not find
additional information about where is the stop.
Thanks,
Oleg Artamonov.
----- Original Message -----
From: "Laurence Marks" <L-marks at northwestern.edu>
To: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at>
Sent: Friday, January 30, 2009 4:38 PM
Subject: Re: [Wien] lapw2 stops
> 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.
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
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