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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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