[Wien] error in SCF calculation
Laurence Marks
L-marks at northwestern.edu
Fri Sep 23 20:20:23 CEST 2016
Please do the following from a terminal
cd $WIENROOT
cd SRC_mixer
make clean
rm mixer
cd ../
tar -czvf SRC_mixer.tgz SRC_mixer
Then send to my private email the file SRC_mixer.tgz
In addition, the file seq-err.txt that you sent, is that for the HPC or on
another node. What OS are they using (e.g. linux, mac etc)?
Also please login to the HPC and in a terminal type
ulimit
Then send the result.
On Fri, Sep 23, 2016 at 12:50 PM, Paresh Chandra Rout <
pareshchandra at iiserb.ac.in> wrote:
>
> ---------- Forwarded message ----------
> From: Paresh Chandra Rout <pareshchandra at iiserb.ac.in>
> Date: Fri, Sep 23, 2016 at 11:02 PM
> Subject: Re: [Wien] error in SCF calculation
> To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>
>
> In the *seq-err.txt *file one line number 30 get printed with some
> warning message . I have attached the files kindly find the same.
>
> On Fri, Sep 23, 2016 at 10:41 PM, Laurence Marks <L-marks at northwestern.edu
> > wrote:
>
>> 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
>>>>>> <https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien&d=CwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=3p6UksUHCl4y9uf-Hv-pLYkqIh72bo_hSEfWULE41FY&s=jDxClKAuDOZJ3G3TLDoYBq4gvrbMC9BGMX-AslN_udQ&e=>
>>>>>> 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=3p6UksUHCl4y9uf-Hv-pLYkqIh72bo_hSEfWULE41FY&s=g97_lKZe0PpC5bkALIZorKIle3tlS5SajdpbR7NYPFo&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
>>>> <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
>>>> Wien at zeus.theochem.tuwien.ac.at
>>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>>> <https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien&d=CwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=KLz9oTTlhqGwnAXXfRY2MVF9heNcWi3Xtq-QpZI9klY&s=JvReehTzqteEtp8MYRovzROo7HA8UunSR1jk0JRWIjE&e=>
>>>> 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-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=2RQmZvNDYBNckP6rbnZhIxvyxU_V23AvOsrETXt5EiQ&s=KBUGJ3_mtu_9lLfpRl4nLdwJj_kLbiHDhgrTdX2oJYw&e=>
>> Co-Editor, Acta Cryst A
>>
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> <https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien&d=CwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=2RQmZvNDYBNckP6rbnZhIxvyxU_V23AvOsrETXt5EiQ&s=szSJf6t5oWd2m_HhCwlqexIhJVsQDHl-D7K7odJKUTA&e=>
>> 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=2RQmZvNDYBNckP6rbnZhIxvyxU_V23AvOsrETXt5EiQ&s=XmWvJpQuVperAYYVRsUYcbEqBcYngTKnxI26J1Gq87c&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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20160923/d917d781/attachment.html>
More information about the Wien
mailing list