[Wien] Segmentation fault in Supercell Calculation

[Laurence Marks]

What mpi are you using, e.g. openmpi, impi, mvapich?

On Tue, Jul 28, 2015 at 3:28 PM, Lan, Wangwei <wl13c at my.fsu.edu> wrote:

>  Dear Professor:
>
>
>
>  When I type "mpif90 --version", it give me " ifort (IFORT) 12.1.3
> 20120212". So, I thought it should work.
>
>
>  My Libraries linking are listed below:
>
> Parallel excution:
>
>      FFTW_LIB + FFTW_OPT    : -lfftw3_mpi -lfftw3 -L/opt/fftw3.3.3/lib  +
>  -DFFTW3 -I/opt/fftw3.3.3/include (already set)
>      RP  RP_LIB(SCALAPACK+PBLAS): -lmkl_scalapack_lp64 -lmkl_blacs_lp64
> $(R_LIBS)
>      FP  FPOPT(par.comp.options): -FR -mp1 -w -prec_div -pc80 -pad -ip
> -DINTEL_VML -traceback -assume buffered_io
>
> Compiler Option
>
>  O   Compiler options:        -FR -mp1 -w -prec_div -pc80 -pad -ip
> -DINTEL_VML -traceback -assume buffered_io -C -g
>  F   FFTW options:            -DFFTW3 -I/opt/fftw3.3.3/include
>  L   Linker Flags:            $(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH)
> -pthread
>  P   Preprocessor flags       '-DParallel'
>  R   R_LIB (LAPACK+BLAS):     -lmkl_lapack95_lp64 -lmkl_intel_lp64
> -lmkl_intel_thread -lmkl_core -liomp5 -lpthread -lmkl_solver_lp64
>  FL  FFTW_LIBS:               -lfftw3_mpi -lfftw3 -L/opt/fftw3.3.3/lib
>
>
>
>  Sincerely
> Wangwei
>
> ------------------------------
> *From:* wien-bounces at zeus.theochem.tuwien.ac.at <
> wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of Laurence Marks <
> L-marks at northwestern.edu>
> *Sent:* Tuesday, July 28, 2015 14:59
> *To:* A Mailing list for WIEN2k users
> *Subject:* Re: [Wien] Segmentation fault in Supercell Calculation
>
>  Your options are probably wrong:
>
>  a) mpif90 is normally gfortran, the Intel version is mpiifort
> b) It is easy to use the wrong linking with the Intel mkl libraries.
> Please provide the information I requested.
>
>
> On Tue, Jul 28, 2015 at 2:55 PM, Lan, Wangwei <wl13c at my.fsu.edu> wrote:
>
>>  Dear Professor:
>>
>>
>>  Yes, "x lapw0" works without mpi.
>>
>>
>>  My mpi compile : mpif90
>>
>> I use Open MPI， version 1.4.5
>>
>> the parallel compilation options are
>>
>>  -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume
>> buffered_io
>>
>> I use Intel MKL libraries, that part should be fine.
>>
>>
>>  Thanks very much for your help.
>>
>>  Sincerely
>> Wangwei Lan
>>  ------------------------------
>> *From:* wien-bounces at zeus.theochem.tuwien.ac.at <
>> wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of Laurence Marks <
>> L-marks at northwestern.edu>
>> *Sent:* Tuesday, July 28, 2015 14:30
>> *To:* A Mailing list for WIEN2k users
>> *Subject:* Re: [Wien] Segmentation fault in Supercell Calculation
>>
>>  Does a simple "x lapw0" work, i.e. without mpi, for this specific case?
>>
>>  If it does then there is probably an error in how you have
>> linked/compiled the mpi versions. Please provide:
>>
>>  a) The mpi compiler you used.
>> b) Which type of mpi you are using (openmpi, mvapich, intel mpi etc)
>> c) The parallel compilation options.
>>
>>  N.B., a useful resource is
>> https://software.intel.com/en-us/articles/intel-mkl-link-line-advisor
>>
>>  N.N.B., ulimit -s is not needed, this is (now) done in the software.
>>
>> On Tue, Jul 28, 2015 at 2:22 PM, Lan, Wangwei <wl13c at my.fsu.edu> wrote:
>>
>>>  Dear Professor Marks:
>>>
>>>
>>>  I've check everything you have mentioned, they are all fine,
>>> nevertheless it still don't work. I think the input files are ok since I
>>> have no problem running in non-parallel mode.
>>>
>>> I tried to make the supercell smaller (2x1x1), then it works. However, I
>>> don't know why that happens.
>>>
>>> By the way, I have "ulimit -s unlimited " in my .bashrc file. I'v also adjusted
>>> the RKMAX and RMT before.
>>>
>>>
>>>  Sincerely
>>>
>>> Wangwei Lan
>>>
>>>
>>>
>>>
>>>  ------------------------------
>>> *From:* wien-bounces at zeus.theochem.tuwien.ac.at <
>>> wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of Laurence Marks <
>>> L-marks at northwestern.edu>
>>> *Sent:* Tuesday, July 28, 2015 13:09
>>> *To:* A Mailing list for WIEN2k users
>>> *Subject:* Re: [Wien] Segmentation fault in Supercell Calculation
>>>
>>>  You have what is called a "Segmentation Violation" which was detected
>>> by 4 of the nodes and they called an error handler which stopped the mpi
>>> job on all the CPU's.
>>>
>>>  This is normally because you have an error of some sort in your input
>>> files, any of case.in0, case.clmsum (and clmup/dn if you are using spin
>>> polarized).
>>>
>>>  1) Check that you do not have overlapping spheres and/or other
>>> mistakes.
>>> 2) Check your error files, e.g. "cat *.error". Are any others (e.g.
>>> dstart.error) not empty? Did you ignore an error during setup?
>>> 3) Check the lapw0 output in case.output0* -- maybe shows what is wrong.
>>>
>>>  There are many possible sources, you have to find the specific one.
>>>
>>>
>>> On Tue, Jul 28, 2015 at 12:57 PM, Lan, Wangwei <wl13c at my.fsu.edu> wrote:
>>>
>>>>  Dear WIEN2k user:
>>>>
>>>>
>>>>  I am using wien2k_14.2 on CentOS release 5.8. ifort version 12.1.3
>>>> with MKL.
>>>>
>>>>
>>>>
>>>>  After generating a 2x2x1 supercell with 30 atoms, I tried to do the
>>>> scf calculation. However, I got some errors. I'v attached it at the end of
>>>> this email. My wien2k was installed correctly. It works well for other
>>>> calculations. It also worked if I run non-parallel calculation for
>>>> supercell. I'v searched the mail-list, but can't find any solutions. Could
>>>> you give me a hint on how to solve the problem? Thank you very much.
>>>>
>>>>
>>>>
>>>>  Sincerely
>>>>
>>>> Wangwei Lan
>>>>
>>>>
>>>>
>>>>  On lapw0.error shows:
>>>>
>>>>
>>>>
>>>> 'Unknown' - SIGSEGV
>>>>
>>>>
>>>>
>>>>  On super.dayfile shows:
>>>>
>>>>
>>>>  Child id           0 SIGSEGV
>>>>
>>>>  Child id           8 SIGSEGV
>>>>
>>>>  Child id          18 SIGSEGV
>>>>
>>>>  Child id          23 SIGSEGV
>>>>
>>>>  Child id          17 SIGSEGV
>>>>
>>>>
>>>>
>>>>  On Screen shows:
>>>>
>>>> w2k_dispatch_signal(): received: Segmentation fault
>>>>
>>>> w2k_dispatch_signal(): received: Segmentation fault
>>>>
>>>> w2k_dispatch_signal(): received: Segmentation fault
>>>>
>>>> w2k_dispatch_signal(): received: Segmentation fault
>>>>
>>>> w2k_dispatch_signal(): received: Segmentation fault
>>>>
>>>> w2k_dispatch_signal(): received: Segmentation fault
>>>>
>>>> w2k_dispatch_signal(): received: Segmentation fault
>>>>
>>>>
>>>> --------------------------------------------------------------------------
>>>>
>>>> MPI_ABORT was invoked on rank 18 in communicator MPI_COMM_WORLD
>>>>
>>>> with errorcode 451782144.
>>>>
>>>>
>>>>  NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
>>>>
>>>> You may or may not see output from other processes, depending on
>>>>
>>>> exactly when Open MPI kills them.
>>>>
>>>>
>>>> --------------------------------------------------------------------------
>>>>
>>>>
>>>> --------------------------------------------------------------------------
>>>>
>>>> mpirun has exited due to process rank 18 with PID 26388 on
>>>>
>>>> node corfu.magnet.fsu.edu exiting without calling "finalize". This may
>>>>
>>>> have caused other processes in the application to be
>>>>
>>>> terminated by signals sent by mpirun (as reported here).
>>>>
>>>>
>>>> --------------------------------------------------------------------------
>>>>
>>>> [corfu.magnet.fsu.edu:26369] 23 more processes have sent help message
>>>> help-mpi-api.txt / mpi-abort
>>>>
>>>> [corfu.magnet.fsu.edu:26369] Set MCA parameter
>>>> "orte_base_help_aggregate" to 0 to see all help / error messages
>>>>
>>>>
>>>>  >   stop error
>>>>
>>>>
>>>>
>>>>
>>>
>>>
>>>  --
>>>  Professor Laurence Marks
>>> Department of Materials Science and Engineering
>>> Northwestern University
>>> www.numis.northwestern.edu
>>> Corrosion in 4D: MURI4D.numis.northwestern.edu
>>> Co-Editor, Acta Cryst A
>>> "Research is to see what everybody else has seen, and to think what
>>> nobody else has thought"
>>> Albert Szent-Gyorgi
>>>
>>
>>
>>
>>  --
>>  Professor Laurence Marks
>> Department of Materials Science and Engineering
>> Northwestern University
>> www.numis.northwestern.edu
>> Corrosion in 4D: MURI4D.numis.northwestern.edu
>> Co-Editor, Acta Cryst A
>> "Research is to see what everybody else has seen, and to think what
>> nobody else has thought"
>> Albert Szent-Gyorgi
>>
>
>
>
>  --
>  Professor Laurence Marks
> Department of Materials Science and Engineering
> Northwestern University
> www.numis.northwestern.edu
> Corrosion in 4D: MURI4D.numis.northwestern.edu
> Co-Editor, Acta Cryst A
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought"
> Albert Szent-Gyorgi
>



-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
Corrosion in 4D: MURI4D.numis.northwestern.edu
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
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