[Wien] error in SCF calculation

Fri Sep 23 19:11:37 CEST 2016

Please send the case.scfm.

That it did not exist does not say anything, as with buffered_io the file
is only written when the output that would be written to that file has
exceeded the buffer size for io that is being used.

Did a line number for the fault get printed?

I suspect that this is a mkl/lapack issue where the mkl fault handler is
over-riding the ifort one, or there is an issue with the libraries being
used.

On Fri, Sep 23, 2016 at 12:05 PM, Paresh Chandra Rout <
pareshchandra at iiserb.ac.in> wrote:

> Hello Sir,
>
> I tried with -C option it did not give any further information . The
> problem still persist but it gave me case.scfm file now.
>
>
> Kind Regards,
> Paresh
>
> On Thu, Sep 22, 2016 at 7:13 PM, Laurence Marks <L-marks at northwestern.edu>
> wrote:
>
>> Two things:
>>
>> a) Attach the struct files (e.g. BFO.struct & CaRuO3_SP.struct)
>>
>> b) Send BFO.scf, BFO.scfm and BFO.outputm to my private email (as they
>> may be too large for the mailing list).
>>
>> c) In SRC_mixer, do
>> cp mixer.F mixer.F_hold
>> then edit mixer.F and put an "!" at the beginning of the line with
>> W2kinit, i.e. change it to
>>
>> !     CALL W2kinit
>>
>> Then just recompile mixer and run again. There may be more information in
>> the output.
>>
>>
>> On Thu, Sep 22, 2016 at 8:30 AM, Paresh Chandra Rout <
>> pareshchandra at iiserb.ac.in> wrote:
>>
>>> Thank you very much for the reply.
>>>
>>> I tried "cat *.error " and got Error in MIXER.
>>>
>>> I had already checked by recompiling it as I found the same information
>>> give by you in mail archive. But that did not work. Here I have mentioned
>>> the path through which I have compiled my w2k code.
>>>
>>> current:FOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback
>>> -assume buffered_io
>>> current:FPOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML
>>> -traceback -assume buffered_io
>>> current:FFTW_OPT:-DFFTW3 -I/opt/apps/FFTW/fftw-3.3.3-in
>>> tel-double-mpi/include
>>> current:FFTW_LIBS:-lfftw3_mpi -lfftw3 -L/opt/apps/FFTW/fftw-3.3.3-in
>>> tel-double-mpi/lib
>>> current:LDFLAGS:$(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -pthread
>>> current:DPARALLEL:'-DParallel'
>>> current:R_LIBS:-mkl -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH)
>>> -lmkl_lapack95_lp64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core
>>> -I/opt/intel/mkl/lib/intel64/libmkl_blacs_intelmpi_lp64.a -lpthread
>>> current:RP_LIBS:-lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64 $(R_LIBS)
>>> current:MPIRUN:mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_
>>> current:MKL_TARGET_ARCH:intel64
>>>
>>>
>>> It is not about the system that I have mentioned. Same problem I am
>>> facing with other system also .
>>> I accept all the necessary changes while running init_lapw instead of
>>> ignoring them.
>>> As I was facing the error frequently on a new system, then I went back
>>> to a system where the calculations were successfully done before, but there
>>> also I am facing the same error. This is very strange to me.
>>>
>>> Kind Regards
>>> Paresh
>>>
>>>
>>>
>>>
>>> On Thu, Sep 22, 2016 at 6:37 PM, Laurence Marks <
>>> laurence.marks at gmail.com> wrote:
>>>
>>>> Unfortunately it is not possible to work this out using what you sent.
>>>> Please do
>>>>
>>>> 1) cat *.error
>>>> If any of the files except mixer.error contain information, that means
>>>> that the error occurred there. You will have to analyze what went wrong.
>>>>
>>>> 2) Recompile mixer with -traceback (for ifort) added. I recommend that
>>>> you always use it. Then retry.
>>>>
>>>> N.B. I noticed that for BTFO you used -ec 0.0000001 -cc 0.00001. This
>>>> level of convergence is not meaningful. In addition, you are using a low
>>>> symmetry structure. Did you accept all the changes during init_lapw or
>>>> ignore them? If you ignored them then you struct file may be wrong.
>>>>
>>>> ---
>>>> Professor Laurence Marks
>>>> "Research is to see what everybody else has seen, and to think what
>>>> nobody else has thought", Albert Szent-Gyorgi
>>>> http://www.numis.northwestern.edu
>>>> Corrosion in 4D http://MURI4D.numis.northwestern.edu
>>>> Partner of the CFW 100% gender equity project, www.cfw.org/100-percent
>>>> <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.cfw.org_100-2Dpercent&d=CwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=3p6UksUHCl4y9uf-Hv-pLYkqIh72bo_hSEfWULE41FY&s=5YWz8K8zEqjj6njwz13x9P7bFxI63AgqzdAc-B1fiS0&e=>
>>>> Co-Editor, Acta Cryst A
>>>>
>>>>
>>>> On Sep 22, 2016 07:50, "Paresh Chandra Rout" <
>>>> pareshchandra at iiserb.ac.in> wrote:
>>>>
>>>>> Dear w2k users and developers,
>>>>>
>>>>> I am facing an error as follows
>>>>>
>>>>> error: command   WIEN2k_14.2_TGZ/mixer mixer.def   failed
>>>>>
>>>>> >   stop error
>>>>>
>>>>> I did not encounter this error before. All my calculation was running
>>>>> fine
>>>>> with this version of wien2k . I tried to run single point calculation
>>>>> on three
>>>>> different system, but in all cases I am getting the same error as
>>>>> above just after the scf cycle-3. I have attached my  case.dayfile for
>>>>> different system. Any help to resolve this issue would be highly
>>>>> appreciated .
>>>>>
>>>>> Kind Regards,
>>>>> Paresh Chandra Rout
>>>>> Research Scholar
>>>>> Indian institute of Science Education and Research Bhopal
>>>>>
>>>>>
>>>> _______________________________________________
>>>> Wien mailing list
>>>> Wien at zeus.theochem.tuwien.ac.at
>>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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>>>> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wi
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>>>>
>>>>
>>>
>>
>>
>> --
>> Professor Laurence Marks
>> "Research is to see what everybody else has seen, and to think what
>> nobody else has thought", Albert Szent-Gyorgi
>> www.numis.northwestern.edu ; Corrosion in 4D:
>> MURI4D.numis.northwestern.edu
>> Partner of the CFW 100% program for gender equity, www.cfw.org/100-percen
>> t
>> <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.cfw.org_100-2Dpercent&d=CwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=KLz9oTTlhqGwnAXXfRY2MVF9heNcWi3Xtq-QpZI9klY&s=c4mwTJ04WCNSwCfeY9BpBpkEQctv4FvH88wjfAO5LJ8&e=>
>> Co-Editor, Acta Cryst A
>>
>> _______________________________________________
>> Wien mailing list
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>> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wi
>> en at zeus.theochem.tuwien.ac.at/index.html
>> <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html&d=CwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=KLz9oTTlhqGwnAXXfRY2MVF9heNcWi3Xtq-QpZI9klY&s=HHZxs4ZryqkVIKCxCmHcDY2VWqS1RCEpGtixALDCgk8&e=>
>>
>>
>

-- 
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu
Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
Co-Editor, Acta Cryst A
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