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error message ...p4_error: interrupt SIGSEGV: 11.. Date: 2006/10/11 19:22 Name: Liger Chen   <b89202066@ntu.edu.tw> Dr Sir ... I have try to calculate a larger system..... but those error messages always emerge , then the job stoped before beginning scf . p2_16454: p4_error: interrupt SIGSEGV: 11 p0_18889: p4_error: interrupt SIGSEGV: 11 p3_15993: p4_error: interrupt SIGSEGV: 11 p0_18889: (337.605558) net_send: could not write to fd=4, errno = 32 thank you !!!! # # File Name # System.CurrrentDirectory ./ # default=./ System.Name Si110.R10z1.H level.of.stdout 1 # default=1 (1-3) level.of.fileout 1 # default=1 (1-3) # # restart using a restart file, *.rst # scf.restart off # on|off,default=off # # Definition of Atomic Species # Species.Number 2 <Definition.of.Atomic.Species H H4.0-s1 H_TM Si Si6.0-s2p2d1 Si_LDADefinition.of.Atomic.Species> # # Atoms # Atoms.Number 168 Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU <Atoms.SpeciesAndCoordinates # Unit=Ang. 1 Si 0.000000 -7.466250 0.000000 2.0 2.0 2 Si 0.000000 -2.036250 -7.679182 2.0 2.0 3 Si 0.000000 -2.036250 0.000000 2.0 2.0 4 Si 0.000000 -2.036250 7.679182 2.0 2.0 5 Si 0.000000 3.393750 -7.679182 2.0 2.0 6 Si 0.000000 3.393750 0.000000 2.0 2.0 7 Si 0.000000 3.393750 7.679182 2.0 2.0 8 Si 0.000000 8.823750 0.000000 2.0 2.0 9 Si 3.839591 -7.466250 -3.839591 2.0 2.0 10 Si 3.839591 -7.466250 3.839591 2.0 2.0 11 Si 3.839591 -2.036250 -3.839591 2.0 2.0 12 Si 3.839591 -2.036250 3.839591 2.0 2.0 13 Si 3.839591 3.393750 -3.839591 2.0 2.0 14 Si 3.839591 3.393750 3.839591 2.0 2.0 15 Si 3.839591 8.823750 -3.839591 2.0 2.0 16 Si 3.839591 8.823750 3.839591 2.0 2.0 17 Si 0.000000 -7.466250 -3.839591 2.0 2.0 18 Si 0.000000 -7.466250 3.839591 2.0 2.0 19 Si 0.000000 -2.036250 -3.839591 2.0 2.0 20 Si 0.000000 -2.036250 3.839591 2.0 2.0 21 Si 0.000000 3.393750 -3.839591 2.0 2.0 22 Si 0.000000 3.393750 3.839591 2.0 2.0 23 Si 0.000000 8.823750 -3.839591 2.0 2.0 24 Si 0.000000 8.823750 3.839591 2.0 2.0 25 Si 3.839591 -7.466250 0.000000 2.0 2.0 26 Si 3.839591 -2.036250 -7.679182 2.0 2.0 27 Si 3.839591 -2.036250 0.000000 2.0 2.0 28 Si 3.839591 -2.036250 7.679182 2.0 2.0 29 Si 3.839591 3.393750 -7.679182 2.0 2.0 30 Si 3.839591 3.393750 0.000000 2.0 2.0 31 Si 3.839591 3.393750 7.679182 2.0 2.0 32 Si 3.839591 8.823750 0.000000 2.0 2.0 33 Si 1.919793 -4.751250 -1.919793 2.0 2.0 34 Si 1.919793 -4.751250 5.759384 2.0 2.0 35 Si 1.919793 0.678750 -9.598975 2.0 2.0 36 Si 1.919793 0.678750 -1.919793 2.0 2.0 37 Si 1.919793 0.678750 5.759384 2.0 2.0 38 Si 1.919793 6.108750 -1.919793 2.0 2.0 39 Si 1.919793 6.108750 5.759384 2.0 2.0 40 Si 5.759384 -4.751250 -5.759384 2.0 2.0 41 Si 5.759384 -4.751250 1.919793 2.0 2.0 42 Si 5.759384 0.678750 -5.759384 2.0 2.0 43 Si 5.759384 0.678750 1.919793 2.0 2.0 44 Si 5.759384 0.678750 9.598975 2.0 2.0 45 Si 5.759384 6.108750 -5.759384 2.0 2.0 46 Si 5.759384 6.108750 1.919793 2.0 2.0 47 Si 1.919793 -4.751250 -5.759384 2.0 2.0 48 Si 1.919793 -4.751250 1.919793 2.0 2.0 49 Si 1.919793 0.678750 -5.759384 2.0 2.0 50 Si 1.919793 0.678750 1.919793 2.0 2.0 51 Si 1.919793 0.678750 9.598975 2.0 2.0 52 Si 1.919793 6.108750 -5.759384 2.0 2.0 53 Si 1.919793 6.108750 1.919793 2.0 2.0 54 Si 5.759384 -4.751250 -1.919793 2.0 2.0 55 Si 5.759384 -4.751250 5.759384 2.0 2.0 56 Si 5.759384 0.678750 -9.598975 2.0 2.0 57 Si 5.759384 0.678750 -1.919793 2.0 2.0 58 Si 5.759384 0.678750 5.759384 2.0 2.0 59 Si 5.759384 6.108750 -1.919793 2.0 2.0 60 Si 5.759384 6.108750 5.759384 2.0 2.0 61 Si 1.919793 -8.823750 0.000000 2.0 2.0 62 Si 1.919793 -3.393750 -7.679182 2.0 2.0 63 Si 1.919793 -3.393750 0.000000 2.0 2.0 64 Si 1.919793 -3.393750 7.679182 2.0 2.0 65 Si 1.919793 2.036250 -7.679182 2.0 2.0 66 Si 1.919793 2.036250 0.000000 2.0 2.0 67 Si 1.919793 2.036250 7.679182 2.0 2.0 68 Si 1.919793 7.466250 0.000000 2.0 2.0 69 Si 5.759384 -8.823750 -3.839591 2.0 2.0 70 Si 5.759384 -8.823750 3.839591 2.0 2.0 71 Si 5.759384 -3.393750 -3.839591 2.0 2.0 72 Si 5.759384 -3.393750 3.839591 2.0 2.0 73 Si 5.759384 2.036250 -3.839591 2.0 2.0 74 Si 5.759384 2.036250 3.839591 2.0 2.0 75 Si 5.759384 7.466250 -3.839591 2.0 2.0 76 Si 5.759384 7.466250 3.839591 2.0 2.0 77 Si 1.919793 -8.823750 -3.839591 2.0 2.0 78 Si 1.919793 -8.823750 3.839591 2.0 2.0 79 Si 1.919793 -3.393750 -3.839591 2.0 2.0 80 Si 1.919793 -3.393750 3.839591 2.0 2.0 81 Si 1.919793 2.036250 -3.839591 2.0 2.0 82 Si 1.919793 2.036250 3.839591 2.0 2.0 83 Si 1.919793 7.466250 -3.839591 2.0 2.0 84 Si 1.919793 7.466250 3.839591 2.0 2.0 85 Si 5.759384 -8.823750 0.000000 2.0 2.0 86 Si 5.759384 -3.393750 -7.679182 2.0 2.0 87 Si 5.759384 -3.393750 0.000000 2.0 2.0 88 Si 5.759384 -3.393750 7.679182 2.0 2.0 89 Si 5.759384 2.036250 -7.679182 2.0 2.0 90 Si 5.759384 2.036250 0.000000 2.0 2.0 91 Si 5.759384 2.036250 7.679182 2.0 2.0 92 Si 5.759384 7.466250 0.000000 2.0 2.0 93 Si 0.000000 -6.108750 -5.759384 2.0 2.0 94 Si 0.000000 -6.108750 1.919793 2.0 2.0 95 Si 0.000000 -0.678750 -5.759384 2.0 2.0 96 Si 0.000000 -0.678750 1.919793 2.0 2.0 97 Si 0.000000 -0.678750 9.598975 2.0 2.0 98 Si 0.000000 4.751250 -5.759384 2.0 2.0 99 Si 0.000000 4.751250 1.919793 2.0 2.0 100 Si 3.839591 -6.108750 -1.919793 2.0 2.0 101 Si 3.839591 -6.108750 5.759384 2.0 2.0 102 Si 3.839591 -0.678750 -9.598975 2.0 2.0 103 Si 3.839591 -0.678750 -1.919793 2.0 2.0 104 Si 3.839591 -0.678750 5.759384 2.0 2.0 105 Si 3.839591 4.751250 -1.919793 2.0 2.0 106 Si 3.839591 4.751250 5.759384 2.0 2.0 107 Si 0.000000 -6.108750 -1.919793 2.0 2.0 108 Si 0.000000 -6.108750 5.759384 2.0 2.0 109 Si 0.000000 -0.678750 -9.598975 2.0 2.0 110 Si 0.000000 -0.678750 -1.919793 2.0 2.0 111 Si 0.000000 -0.678750 5.759384 2.0 2.0 112 Si 0.000000 4.751250 -1.919793 2.0 2.0 113 Si 0.000000 4.751250 5.759384 2.0 2.0 114 Si 3.839591 -6.108750 -5.759384 2.0 2.0 115 Si 3.839591 -6.108750 1.919793 2.0 2.0 116 Si 3.839591 -0.678750 -5.759384 2.0 2.0 117 Si 3.839591 -0.678750 1.919793 2.0 2.0 118 Si 3.839591 -0.678750 9.598975 2.0 2.0 119 Si 3.839591 4.751250 -5.759384 2.0 2.0 120 Si 3.839591 4.751250 1.919793 2.0 2.0 121 H 0.000000 4.248975 -8.888649 0.5 0.5 122 H 0.000000 4.248975 8.888649 0.5 0.5 123 H 0.000000 9.678975 -1.209473 0.5 0.5 124 H 0.000000 9.678975 1.209473 0.5 0.5 125 H 3.839591 9.678975 -5.049058 0.5 0.5 126 H 3.839591 9.678975 -2.630118 0.5 0.5 127 H 3.839591 9.678975 2.630118 0.5 0.5 128 H 3.839591 9.678975 5.049058 0.5 0.5 129 H 0.000000 9.678975 -5.049058 0.5 0.5 130 H 0.000000 9.678975 -2.630118 0.5 0.5 131 H 0.000000 9.678975 2.630118 0.5 0.5 132 H 0.000000 9.678975 5.049058 0.5 0.5 133 H 3.839591 4.248975 -8.888649 0.5 0.5 134 H 3.839591 4.248975 8.888649 0.5 0.5 135 H 3.839591 9.678975 -1.209473 0.5 0.5 136 H 3.839591 9.678975 1.209473 0.5 0.5 137 H 1.919793 1.533975 -10.808448 0.5 0.5 138 H 1.919793 6.963975 6.968857 0.5 0.5 139 H 5.759384 1.533975 10.808448 0.5 0.5 140 H 5.759384 6.963975 -6.968857 0.5 0.5 141 H 1.919793 1.533975 10.808448 0.5 0.5 142 H 1.919793 6.963975 -6.968857 0.5 0.5 143 H 5.759384 1.533975 -10.808448 0.5 0.5 144 H 5.759384 6.963975 6.968857 0.5 0.5 145 H 1.919793 -9.678975 1.209473 0.5 0.5 146 H 1.919793 -9.678975 -1.209473 0.5 0.5 147 H 1.919793 -4.248975 -8.888649 0.5 0.5 148 H 1.919793 -4.248975 8.888649 0.5 0.5 149 H 5.759384 -9.678975 -2.630118 0.5 0.5 150 H 5.759384 -9.678975 -5.049058 0.5 0.5 151 H 5.759384 -9.678975 5.049058 0.5 0.5 152 H 5.759384 -9.678975 2.630118 0.5 0.5 153 H 1.919793 -9.678975 -2.630118 0.5 0.5 154 H 1.919793 -9.678975 -5.049058 0.5 0.5 155 H 1.919793 -9.678975 5.049058 0.5 0.5 156 H 1.919793 -9.678975 2.630118 0.5 0.5 157 H 5.759384 -9.678975 1.209473 0.5 0.5 158 H 5.759384 -9.678975 -1.209473 0.5 0.5 159 H 5.759384 -4.248975 -8.888649 0.5 0.5 160 H 5.759384 -4.248975 8.888649 0.5 0.5 161 H 0.000000 -6.963975 -6.968857 0.5 0.5 162 H 0.000000 -1.533975 10.808448 0.5 0.5 163 H 3.839591 -6.963975 6.968857 0.5 0.5 164 H 3.839591 -1.533975 -10.808448 0.5 0.5 165 H 0.000000 -6.963975 6.968857 0.5 0.5 166 H 0.000000 -1.533975 -10.808448 0.5 0.5 167 H 3.839591 -6.963975 -6.968857 0.5 0.5 168 H 3.839591 -1.533975 10.808448 0.5 0.5 Atoms.SpeciesAndCoordinates> Atoms.UnitVectors.Unit Ang # Ang|AU <Atoms.UnitVectors # unit=Ang. 7.67918202 0.0 0.0 0.0000000 43.0 0.0 0.0 0.0 43.0 Atoms.UnitVectors> # # SCF or Electronic System # scf.XcType LDA # LDA|LSDA-CA|LSDA-PW scf.SpinPolarization off # On|Off scf.ElectronicTemperature 300.0 # default=300 (K) scf.energycutoff 100.0 # default=150 (Ry) scf.maxIter 300 # default=40 scf.EigenvalueSolver Band # Recursion|Cluster|Band scf.lapack.dste dstevx # dstegr|dstedc|dstevx, default=dstegr scf.Kgrid 32 1 1 # means 4x4x4 scf.Mixing.Type RMM-DIISK # Simple|Rmm-Diis|Gr-Pulay scf.Init.Mixing.Weight 0.130 # default=0.30 scf.Min.Mixing.Weight 0.001 # default=0.001 scf.Max.Mixing.Weight 0.20 # default=0.40 scf.Mixing.History 6 # default=5 scf.Mixing.StartPulay 12 # 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=3DFFT.EnergyCutoff*3.0 (Ry) # # Orbital Optimization # orbitalOpt.Method off # Off|Unrestricted|Restricted orbitalOpt.InitCoes Symmetrical # Symmetrical|Free orbitalOpt.initPrefactor 0.1 # default=0.1 orbitalOpt.scf.maxIter 15 # default=12 orbitalOpt.MD.maxIter 4 # default=5 orbitalOpt.per.MDIter 4 # default=1000000 orbitalOpt.criterion 1.0e-4 # default=1.0e-4 (Hartree/borh)^2 # # output of contracted orbitals # CntOrb.fileout off # on|off, default=off Num.CntOrb.Atoms 1 # default=1 <Atoms.Cont.Orbitals 1 Atoms.Cont.Orbitals> # # SCF Order-N # orderN.HoppingRanges 8.389 # default=5.0 (Ang) orderN.NumHoppings 2 # default=2 orderN.KrylovH.order 800 # default=400 # # MD or Geometry Optimization # MD.Type nomd # Nomd|Constant_Energy_MD|Opt MD.Opt.DIIS.History 4 MD.Opt.StartDIIS 5 # default=5 MD.maxIter 700 # default=1 MD.TimeStep 0.5 # default=0.5 (fs) MD.Opt.criterion 1.0e-6 # default=1.0e-4 (Hartree/bohr) # # Band dispersion # # if <Band.KPath.UnitCell does not exist, # the reciprical lattice vector is employed. Band.dispersion on # on|off, default=off Band.Nkpath 1 <Band.KPath.UnitCell 7.67918202 0.0 0.0 0.0000000 32.0 0.0 0.0 0.0 32.0 Band.KPath.UnitCell> <Band.kpath 132 0.0 0.0 0.0 0.5 0.0 0.0 g k Band.kpath> # # MO output # MO.fileout off # on|off num.HOMOs 1 # default=1 num.LUMOs 1 # default=1 MO.Nkpoint 2 # default=1 <MO.kpoint 0.0 0.0 0.0 0.3 0.0 0.0 MO.kpoint> # # DOS and PDOS # Dos.fileout on # on|off, default=off Dos.Erange -20.0 10.0 # default = -20 20 Dos.Kgrid 64 1 1 # default = Kgrid1 Kgrid2 Kgrid3

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Re: error message ...p4_error: interrupt SIGSEGV: 11.. ( No.1 ) Date: 2006/10/12 22:36 Name: T.Ozaki Hi, Your machine seems not to have enough memory for this system. A PC cluster consisting of Opteron processors (8nodes,4cpus/node, 32GB/node) provided the following convergence history without any difficulity. Regards, TO *********************************************************** *********************************************************** SCF history at MD= 1 *********************************************************** *********************************************************** SCF= 1 NormRD= 1.000000000000 Uele= -193.722344596886 SCF= 2 NormRD= 1.477579717174 Uele= -192.077014959999 SCF= 3 NormRD= 1.412581468029 Uele= -191.671078132225 SCF= 4 NormRD= 1.108750434622 Uele= -189.730326606599 SCF= 5 NormRD= 0.871584191148 Uele= -188.073267659522 SCF= 6 NormRD= 0.685951432364 Uele= -186.761434711824 SCF= 7 NormRD= 0.540468044219 Uele= -185.710948075219 SCF= 8 NormRD= 0.426291838326 Uele= -184.871995163829 SCF= 9 NormRD= 0.336573624761 Uele= -184.198221963775 SCF= 10 NormRD= 0.265987417670 Uele= -183.655270029968 SCF= 11 NormRD= 0.210389091520 Uele= -183.215674738586 SCF= 12 NormRD= 0.166412404740 Uele= -182.858170112136 SCF= 13 NormRD= 0.131972181882 Uele= -182.414495728779 SCF= 14 NormRD= 0.104550024483 Uele= -182.223194681950 SCF= 15 NormRD= 0.082936949588 Uele= -182.034452354359 SCF= 16 NormRD= 0.005831859770 Uele= -181.271099153480 SCF= 17 NormRD= 0.005270607590 Uele= -181.268820711336 SCF= 18 NormRD= 0.002676991138 Uele= -181.257672289861 SCF= 19 NormRD= 0.001307294091 Uele= -181.249946332562 SCF= 20 NormRD= 0.000743721897 Uele= -181.235723837521 SCF= 21 NormRD= 0.000709726288 Uele= -181.056197465655 SCF= 22 NormRD= 0.000242037329 Uele= -181.066220901299 SCF= 23 NormRD= 0.000116741607 Uele= -181.061344270770 SCF= 24 NormRD= 0.000073861711 Uele= -181.059544010038 SCF= 25 NormRD= 0.000055857297 Uele= -181.056604122859 SCF= 26 NormRD= 0.000051951426 Uele= -181.034268244584 SCF= 27 NormRD= 0.000036669573 Uele= -181.034529413903 SCF= 28 NormRD= 0.000017862721 Uele= -181.034843899640 SCF= 29 NormRD= 0.000009419582 Uele= -181.034910898831 SCF= 30 NormRD= 0.000008344721 Uele= -181.034889215734 SCF= 31 NormRD= 0.000002641813 Uele= -181.033608730229 SCF= 32 NormRD= 0.000002620232 Uele= -181.033608256064 SCF= 33 NormRD= 0.000002604868 Uele= -181.033607918226 SCF= 34 NormRD= 0.000002589600 Uele= -181.033607582259 SCF= 35 NormRD= 0.000002574427 Uele= -181.033607248150 SCF= 36 NormRD= 0.000000315480 Uele= -181.033501218638 SCF= 37 NormRD= 0.000000000000 Uele= -181.033501251819

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