Thank you for the reply. Here I am providing the information about the installation of wien2k_14.2
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-intel-double-mpi/include current:FFTW_LIBS:-lfftw3_mpi -lfftw3 -L/opt/apps/FFTW/fftw-3.3.3-intel-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 And I have also attached some files of my system . Kindly suggest me what to do . On Sat, Jul 11, 2015 at 11:55 PM, Gavin Abo <gs...@crimson.ua.edu> wrote: > The given information is not enough to help. > > For example, in the post at the link: > > http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg06644.html > > You can see that the "LAPWSO crashed" error message in the dayfile and > "Error in Parallel" in the lapwso.error file was insufficient. The > significant error messages like "OPEN FAILED" appeared in the job error > file (standard output/error). > > It looks like you just provided the dayfile information, did you check the > standard output/error and lapwso.error? You might also check the output > files of the preceding step (case.scf1 and case.output1) for any problems > like warning messages, NaN values, or *** values. Did you compile with > -traceback? > > > On 7/11/2015 4:33 AM, Paresh Chandra Rout wrote: > > Dear experts, > Kindly help me in resolving the following issues > > Summary of lapw1para: > localhost k=1000 user=4168.54 wallclock=4305.35 > 4170.056u 36.463s 6:13.58 1125.9% 0+0k 0+2684296io 0pf+0w > > lapwso -up -p -c (15:29:29) running LAPWSO in parallel mode > ** LAPWSO crashed! > 0.310u 0.401s 0:16.68 4.2% 0+0k 0+4816io 0pf+0w > error: command /home/paresh/Downloads/WIEN2k_14.2/lapwsopara -up -c > lapwso.def failed > > > stop error > I have tried with previous suggestions but still it giving me above > problem. I have also patched up Wien2k_14.2 with necessary patch up files > but there is no improvement in the above issues. > > Kind Regards > Paresh > > On Sat, Jul 11, 2015 at 10:28 AM, Paresh Chandra Rout < > pareshchan...@iiserb.ac.in> wrote: > >> Thanks for the reply . I followed the exact procedure as >> run[sp]_lapw >> save_lapw case_nrel >> initso_lapw >> run[sp]_lapw -so >> still I am getting the same error . Is there anything I need to do ? >> kindly give me some suggestion . >> >> Kind regards >> Paresh >> >> On Fri, Jul 10, 2015 at 7:30 PM, Laurence Marks < >> l-ma...@northwestern.edu> wrote: >> >>> One additional comment,*-ec 0.0000000001 * is not meaningful (1E-10 >>> Ryd). DFT calculations are rarely accurate to 1E-4 Ryd, so just use the >>> default of -ec 0.0001. While one can converge calculations to better than >>> 1E-4 Ryd, in almost all cases this has no physical significance. >>> >>> N.B., I believe an exception would be for phonon calculations. >>> >>> On Fri, Jul 10, 2015 at 8:47 AM, Gavin Abo <gs...@crimson.ua.edu> wrote: >>> >>>> The lapw1c_mpi and lapw1_mpi are for mpi parallel, and the lapw1c and >>>> lapw1 difference is described in section "7.5 LAPW1 (generates eigenvalues >>>> and eigenvectors)" of the WIEN2k 14.2 usersguide on page 116 [ >>>> http://www.wien2k.at/reg_user/textbooks/usersguide.pdf ]. >>>> >>>> It is recommended to follow the procedure in section "4.5.5 Spin-orbit >>>> interaction" of the WIEN2k 14.2 usersguide on page 47, where a >>>> spin-polarized calculation is followed by a spin-orbit calculation (and not >>>> the other way around). >>>> >>>> Using WIEN2k 14.2 with clmchange.f fix [ >>>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12595.html >>>> ]? >>>> >>>> >>>> On 7/10/2015 7:00 AM, Paresh Chandra Rout wrote: >>>> >>>> Dear all, >>>> I am very new to WIEN2k . I was doing a spin-orbit calculation for a >>>> transition metal oxide compound by using WIEN2k_14.2. I followed the >>>> procedure of spin-orbit calculation from manual. I had run spin-orbit >>>> calculation followed by a simply spin-polarized calculation. But I got the >>>> following error >>>> >>>> >>>> *lapwso -up -p -c (23:30:00) running LAPWSO in parallel mode >>>> **LAPWSO crashed* >>>> >>>> >>>> * 0.303u 0.387s 0:16.78 4.0% 0+0k 2696+4744io 10pf+0w error: >>>> command /home/paresh/Downloads/WIEN2k_14.2/lapwsopara -up -c lapwso.def >>>> failed stop error* >>>> I had just run the following command line >>>> *runsp_lapw -p -so -i 100 -ec 0.0000000001 -cc 0.0001 -NI &* >>>> >>>> But one thing I had noticed that the simply spin-polarized scf ran in * >>>> lapw0_mpi , lapw1c_mpi, >>>> and lapw2c_mpi *mode . Before I had done spin polarized scf >>>> calculation for another system, the scf was simply running in lapw0_mpi >>>> , lapw1_mpi, lapw2_mpi mode. >>>> Can any body tell me what's going wrong ? What is the difference >>>> between * lapw1c_mpi and lapw1_mpi *mode ? >>>> Any help would be highly appreciated . >>>> >>>> >>>> >>>> Kind Regards >>>> Paresh Chandra Rout >>>> Research Scholar >>>> Indian Institute of Science education and Research, Bhopal >>>> >>>> >>> >>> >>> -- >>> 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 >>> >> > _______________________________________________ > 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 > >
lapwso.error
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BFO.struct
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BFO.scfso_1
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lapwso.def
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lapwso.error
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upsymmetso.def
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