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ERROR: Lapack routine in version 3.9.2 Date: 2020/09/09 18:45 Name: Mauro Sgroi   <maurofrancesco.sgroi@gmail.com> Dear developers, I got Openmx installed on a HPC server. These are the linked libraries: linux-vdso.so.1 => (0x00007ffff99c1000) libgfortran.so.3 => /lib64/libgfortran.so.3 (0x00002b57be8a9000) libfftw3.so.3 => /swbase/app/fftw3/3.3.8/lib/libfftw3.so.3 (0x00002b57bebcb000) libmkl_scalapack_lp64.so => /swbase/app/intel/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64_lin/libmkl_scalapack_lp64.so (0x00002b57beed1000) libmkl_intel_lp64.so => /swbase/app/intel/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64_lin/libmkl_intel_lp64.so (0x00002b57bf7d3000) libmkl_intel_thread.so => /swbase/app/intel/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64_lin/libmkl_intel_thread.so (0x00002b57c0321000) libmkl_core.so => /swbase/app/intel/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64_lin/libmkl_core.so (0x00002b57c2825000) libmkl_blacs_openmpi_lp64.so => /swbase/app/intel/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64_lin/libmkl_blacs_openmpi_lp64.so (0x00002b57c69b1000) libmpi_mpifh.so.40 => /swbase/app/openmpi/4.0.0//lib/libmpi_mpifh.so.40 (0x00002b57c6bf4000) libpthread.so.0 => /lib64/libpthread.so.0 (0x00002b57c6e49000) libiomp5.so => /swbase/app/intel/compilers_and_libraries_2019.1.144/linux/compiler/lib/intel64_lin/libiomp5.so (0x00002b57c7065000) libmpi.so.40 => /swbase/app/openmpi/4.0.0//lib/libmpi.so.40 (0x00002b57c744d000) libm.so.6 => /lib64/libm.so.6 (0x00002b57c7762000) libdl.so.2 => /lib64/libdl.so.2 (0x00002b57c7a64000) libgomp.so.1 => /swbase/app/qe/prereq/gcc-8.3.0/lib64/libgomp.so.1 (0x00002b57c7c68000) libc.so.6 => /lib64/libc.so.6 (0x00002b57c7e95000) libquadmath.so.0 => /swbase/app/qe/prereq/gcc-8.3.0/lib64/libquadmath.so.0 (0x00002b57c8262000) libgcc_s.so.1 => /swbase/app/qe/prereq/gcc-8.3.0/lib64/libgcc_s.so.1 (0x00002b57c84a1000) libopen-rte.so.40 => /swbase/app/openmpi/4.0.0/lib/libopen-rte.so.40 (0x00002b57c86b8000) libopen-pal.so.40 => /swbase/app/openmpi/4.0.0/lib/libopen-pal.so.40 (0x00002b57c896d000) librt.so.1 => /lib64/librt.so.1 (0x00002b57c8c72000) libutil.so.1 => /lib64/libutil.so.1 (0x00002b57c8e7a000) /lib64/ld-linux-x86-64.so.2 (0x00002b57be685000) Running a calculation on graphene I got the error: ERROR: Lapack routine DSTEQR failed, info= 31, Aborting! ERROR: Lapack routine DSTEQR failed, info= 31, Aborting! ERROR: Lapack routine DSTEQR failed, info= 31, Aborting! ERROR: Lapack routine DSTEQR failed, info= 31, Aborting! ERROR: Lapack routine DSTEQR failed, info= 33, Aborting! ERROR: Lapack routine DSTEQR failed, info= 35, Aborting! ERROR: Lapack routine DSTEQR failed, info= 35, Aborting! ERROR: Lapack routine DSTEQR failed, info= 35, Aborting! ERROR: Lapack routine DSTEQR failed, info= 39, Aborting! Could you help me to solve this issue? In the next message I'm posting the input. Thanks a lot and best regards, Mauro Sgroi.

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Re: ERROR: Lapack routine in version 3.9.2 ( No.1 ) Date: 2020/09/09 18:50 Name: Mauro Sgroi  <maurofrancesco.sgroi@gmail.com> The input file was: System.CurrrentDirectory ./ # default=./ System.Name graphene level.of.stdout 1 # default=1 (1-3) level.of.fileout 0 # default=1 (0-2) DATA.PATH /swbase/app/openmx/openmx3.9.2/DFT_DATA19 # default=../DFT_DATA19 # Definition of Atomic Species Species.Number 2 <Definition.of.Atomic.Species Al Al7.0-s3p3d2 Al_PBE19 C C5.0-s2p2 C_PBE19 Definition.of.Atomic.Species> # Atoms Atoms.Number 72 Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU <Atoms.SpeciesAndCoordinates # Unit=Ang. 1 Al 3.6900558230 6.3879125715 1.6541744639 1.5 1.5 2 C 3.6889998558 8.0583194022 0.8697951668 2.0 2.0 3 C 5.1351013726 5.5536147119 0.8657276250 2.0 2.0 4 C 2.2429139834 5.5536222296 0.8697948618 2.0 2.0 5 C 1.2113021904 7.8190214484 0.4360379788 2.0 2.0 6 C 2.4440699539 8.6006631321 0.4953707345 2.0 2.0 7 C 1.1507665552 6.3605931418 0.4953694441 2.0 2.0 8 C 0.0077713873 8.5138821166 0.1349891321 2.0 2.0 9 C 0.0019392131 -0.0011652385 -0.1870323253 2.0 2.0 10 C -1.2294224100 2.1285325303 -0.2353116042 2.0 2.0 11 C -2.4597486751 4.2598043985 -0.2366308574 2.0 2.0 12 C -3.6883649400 6.3911536463 -0.1897922186 2.0 2.0 13 C -4.9211496456 8.5181686919 -0.1006318790 2.0 2.0 14 C -6.1494334129 10.6453796424 -0.0994703355 2.0 2.0 15 C 2.4604001724 0.0028080684 -0.0994677684 2.0 2.0 16 C 1.2229143649 2.1176075962 -0.0500539514 2.0 2.0 17 C -0.0130062196 4.2515768296 0.0103044314 2.0 2.0 18 C -1.2429547163 6.3889479979 -0.0502972195 2.0 2.0 19 C -2.4556792357 8.5180974808 -0.0994761584 2.0 2.0 20 C -3.6885473690 10.6479527624 -0.1167691131 2.0 2.0 21 C 4.9167608817 0.0026888773 -0.1006260715 2.0 2.0 22 C 3.6886981025 2.1382450280 0.1326052427 2.0 2.0 23 C 2.3955796054 4.2046597613 0.4941957662 2.0 2.0 24 C -1.2276044599 10.6451854963 -0.0994728637 2.0 2.0 25 C 7.3752006485 -0.0014272500 -0.1897861677 2.0 2.0 26 C 6.1542373772 2.1175451725 -0.0546717751 2.0 2.0 27 C 4.9821944474 4.2046847640 0.4905626104 2.0 2.0 28 C 1.2226534316 10.6595095600 -0.0502927781 2.0 2.0 29 C 9.8353096957 0.0002338367 -0.2366264910 2.0 2.0 30 C 8.6065971905 2.1283895052 -0.2398323210 2.0 2.0 31 C 7.3902341003 4.2516108826 0.0039800772 2.0 2.0 32 C 6.2268542431 6.3605009163 0.4905592986 2.0 2.0 33 C 4.9335683074 8.6005886921 0.4941944859 2.0 2.0 34 C 3.6886434685 10.6630272477 0.0103070994 2.0 2.0 35 C 12.2962053463 0.0003739946 -0.2353103008 2.0 2.0 36 C 11.0657804396 2.1295307151 -0.3040949090 2.0 2.0 37 C 9.8371768298 4.2598195322 -0.2398353876 2.0 2.0 38 C 8.6203876333 6.3890491262 -0.0546776230 2.0 2.0 39 C 7.3696920461 8.5139210519 0.1325997766 2.0 2.0 40 C 6.1546722391 10.6596708454 -0.0500550068 2.0 2.0 41 C -0.0015963069 1.4160478382 -0.1829036493 2.0 2.0 42 C -1.2314313174 3.5481802431 -0.1808564128 2.0 2.0 43 C -2.4627667505 5.6794279844 -0.1845423846 2.0 2.0 44 C -3.6883900727 7.8091450979 -0.1428716938 2.0 2.0 45 C -4.9182513791 9.9380417278 -0.1023212406 2.0 2.0 46 C -6.1471632942 12.0674377672 -0.1413982386 2.0 2.0 47 C 2.4583251669 1.4197417523 -0.0073634377 2.0 2.0 48 C 1.2089505838 3.5229203049 0.1109826586 2.0 2.0 49 C -0.0329449176 5.6741409396 0.1112946830 2.0 2.0 50 C -1.2296001993 7.8077697266 -0.0068667058 2.0 2.0 51 C -2.4588163658 9.9379663165 -0.1019154868 2.0 2.0 52 C -3.6885991555 12.0678646918 -0.1023179499 2.0 2.0 53 C 4.9188861063 1.4197039365 -0.0095095184 2.0 2.0 54 C 3.6888938023 3.5279642636 0.4330787686 2.0 2.0 55 C 0.0005944683 9.9385323470 -0.0068636136 2.0 2.0 56 C -1.2299914695 12.0672213991 -0.1428659237 2.0 2.0 57 C 7.3786960401 1.4158494746 -0.1874372697 2.0 2.0 58 C 6.1683143288 3.5229727843 0.1055395549 2.0 2.0 59 C 2.4466978330 9.9690129310 0.1112977924 2.0 2.0 60 C 1.2272083681 12.0706596922 -0.1845369738 2.0 2.0 61 C 9.8358493948 1.4193046098 -0.2879911965 2.0 2.0 62 C 8.6087270340 3.5481151235 -0.1862372705 2.0 2.0 63 C 7.4102941803 5.6741452610 0.1055355575 2.0 2.0 64 C 6.1662607503 7.8188919677 0.4330745170 2.0 2.0 65 C 4.9306575551 9.9691097282 0.1109824755 2.0 2.0 66 C 3.6885910849 12.0699160559 -0.1808534105 2.0 2.0 67 C 12.2957057288 1.4194371672 -0.2856810525 2.0 2.0 68 C 11.0658924096 3.5498013341 -0.2879937400 2.0 2.0 69 C 9.8403078083 5.6794855202 -0.1874427783 2.0 2.0 70 C 8.6070635336 7.8078169086 -0.0095163804 2.0 2.0 71 C 7.3767506979 9.9387085083 -0.0073672035 2.0 2.0 72 C 6.1499897783 12.0709140563 -0.1829038204 2.0 2.0 Atoms.SpeciesAndCoordinates> Atoms.UnitVectors.Unit Ang # Ang|AU <Atoms.UnitVectors # unit=Ang. 14.754317306 -0.000004102 0.000000000 -7.377162205 12.777619736 0.000000000 0.000000000 0.000000000 20.000000000 Atoms.UnitVectors> # SCF or Electronic System scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW|GGA-PBE scf.SpinPolarization off # On|Off|NC scf.partialCoreCorrection on # On|Off scf.SpinOrbit.Coupling Off # On|Off, default=off scf.ElectronicTemperature 300.0 # default=300 (K) scf.energycutoff 150.0 # default=150 (Ry) scf.maxIter 300 # default=40 scf.EigenvalueSolver Band # DC|GDC|Cluster|Band scf.Kgrid 3 3 1 # means 4x4x4 scf.Mixing.Type Rmm-Diisk # Simple|Rmm-Diis|Rmm-Diisk scf.Init.Mixing.Weight 0.1 # default=0.30 scf.Min.Mixing.Weight 0.001 # default=0.001 scf.Max.Mixing.Weight 0.4 # default=0.40 scf.Mixing.History 5 # default=5 scf.Mixing.StartPulay 6 # default=6 scf.criterion 1.0e-7 # default=1.0e-6 (Hartree) # 1D FFT 1DFFT.NumGridK 900 # default=900 1DFFT.NumGridR 900 # default=900 1DFFT.EnergyCutoff 3600.0 # default=3600 (Ry) #MD MD.Type OptC2 # OptC1|OptC2|OptC3|OptC4|OptC5|OptC6|OptC7|RFC5|RFC6|RFC7 MD.Opt.DIIS.History 3 # default=3 MD.Opt.StartDIIS 5 # default=5 MD.Opt.EveryDIIS 200 # default=200 MD.maxIter 100 # default=1 MD.Opt.criterion 1.0e-4 # default=0.0003 (Hartree/Bohr) Re: ERROR: Lapack routine in version 3.9.2 ( No.2 ) Date: 2020/09/10 01:09 Name: Naoya Yamaguchi Hi, I tried your input and a calculation of it was normally finished. So, there might be some problems of the installation. You may adjust some parameters in makefile, and can do a automatic running test to check whether most functionalities of OpenMX have been successfully installed on your computer or not as in http://www.openmx-square.org/openmx_man3.9/node17.html Regards, Naoya Yamaguchi Re: ERROR: Lapack routine in version 3.9.2 ( No.3 ) Date: 2020/09/11 00:45 Name: Mauro Sgroi  <maurofrancesco.sgroi@gmail.com> Thanks a lot. I will try this way. Best regards, Mauro Sgroi.

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