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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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Page: [1]

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)
メンテ
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
メンテ
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.
メンテ

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