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 < pareshchan...@iiserb.ac.in> wrote: > > ---------- Forwarded message ---------- > From: Paresh Chandra Rout <pareshchan...@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@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-ma...@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 < >> pareshchan...@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-ma...@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 < >>>> pareshchan...@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.ma...@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" < >>>>>> pareshchan...@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@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 >>>>>> e...@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@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 >>>> e...@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@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 >> e...@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
_______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html