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Convergence Issue: Very High Value of Uele
Date: 2016/08/09 13:34
Name: Nikhil

Dear all,

I am new in openmx. I have successfully reproduced some reported data using 3.8 version. Now I moved on new system. I am doing calculation of B ribbon. Initially I took single unit cell then it was telling the following error:

The length between atomA=5 and atomB=2 is too short for the transport calculation.
distance=12.661164 rcutA=7.000000 rcutB=7.000000

PAOs of lead atoms can overlap only to the next nearest region.

Then I double the size of my unit cell, this error removes but it gives very high value of Uele and the it is taking too much time.

My input file is (for left lead):

#
# File Name
#

System.CurrrentDirectory ./ # default=./
System.Name lead-l-lbnr
level.of.stdout 1 # default=1 (1-3)
level.of.fileout 0 # default=1 (0-2)


#
# Definition of Atomic Species
#

Species.Number 2
<Definition.of.Atomic.Species
B B7.0-s3p3d2 B_PBE13
H H5.0-s2 H_PBE13
Definition.of.Atomic.Species>


NEGF.output_hks true
NEGF.filename.hks lead-l-lbnr.hks


#
# Atoms
#

Atoms.Number 149
Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU
<Atoms.SpeciesAndCoordinates
1 B 0.000000 0.000000 0.000000 2.000000 1.000000
2 B 0.000000 1.675000 0.000000 2.000000 1.000000
3 B -1.450593 0.837500 0.000000 2.000000 1.000000
4 B -1.450593 -0.837500 0.000000 2.000000 1.000000
5 B -1.450593 2.512500 0.000000 2.000000 1.000000
6 B -1.450593 4.187500 0.000000 2.000000 1.000000
7 B 0.000000 3.350000 0.000000 2.000000 1.000000
8 B 2.901185 0.000000 0.000000 2.000000 1.000000
9 B 2.901185 1.675000 0.000000 2.000000 1.000000
10 B 1.450593 0.837500 0.000000 2.000000 1.000000
11 B 1.450593 2.512500 0.000000 2.000000 1.000000
12 B 2.901185 3.350000 0.000000 2.000000 1.000000
13 B 5.802370 0.000000 0.000000 2.000000 1.000000
14 B 4.351778 0.837500 0.000000 2.000000 1.000000
15 B 4.351778 -0.837500 0.000000 2.000000 1.000000
16 B 4.351778 2.512500 0.000000 2.000000 1.000000
17 B 4.351778 4.187500 0.000000 2.000000 1.000000
18 B 5.802370 3.350000 0.000000 2.000000 1.000000
19 B 8.703555 0.000000 0.000000 2.000000 1.000000
20 B 7.252963 0.837500 0.000000 2.000000 1.000000
21 B 7.252963 -0.837500 0.000000 2.000000 1.000000
22 B 7.252963 2.512500 0.000000 2.000000 1.000000
23 B 7.252963 0.837500 0.000000 2.000000 1.000000
24 B 7.252963 4.187500 0.000000 2.000000 1.000000
25 B 8.703555 1.675000 0.000000 2.000000 1.000000
26 B 8.703555 3.350000 0.000000 2.000000 1.000000
27 B 11.604740 0.000000 0.000000 2.000000 1.000000
28 B 11.604740 1.675000 0.000000 2.000000 1.000000
29 B 10.154148 0.837500 0.000000 2.000000 1.000000
30 B 10.154148 2.512500 0.000000 2.000000 1.000000
31 B 11.604740 3.350000 0.000000 2.000000 1.000000
32 B 14.505925 0.000000 0.000000 2.000000 1.000000
33 B 13.055333 0.837500 0.000000 2.000000 1.000000
34 B 13.055333 -0.837500 0.000000 2.000000 1.000000
35 B 13.055333 2.512500 0.000000 2.000000 1.000000
36 B 14.505925 3.350000 0.000000 2.000000 1.000000
37 B 0.000000 5.025000 0.000000 2.000000 1.000000
38 B 0.000000 6.700000 0.000000 2.000000 1.000000
39 B -1.450593 5.862500 0.000000 2.000000 1.000000
40 B -1.450593 7.537500 0.000000 2.000000 1.000000
41 B -1.450593 9.212500 0.000000 2.000000 1.000000
42 B 0.000000 8.375000 0.000000 2.000000 1.000000
43 B 2.901185 5.025000 0.000000 2.000000 1.000000
44 B 2.901185 6.700000 0.000000 2.000000 1.000000
45 B 1.450593 5.862500 0.000000 2.000000 1.000000
46 B 1.450593 7.537500 0.000000 2.000000 1.000000
47 B 2.901185 8.375000 0.000000 2.000000 1.000000
48 B 5.802370 5.025000 0.000000 2.000000 1.000000
49 B 4.351778 5.862500 0.000000 2.000000 1.000000
50 B 4.351778 7.537500 0.000000 2.000000 1.000000
51 B 4.351778 9.212500 0.000000 2.000000 1.000000
52 B 5.802370 8.375000 0.000000 2.000000 1.000000
53 B 8.703555 5.025000 0.000000 2.000000 1.000000
54 B 8.703555 6.700000 0.000000 2.000000 1.000000
55 B 7.252963 5.862500 0.000000 2.000000 1.000000
56 B 7.252963 7.537500 0.000000 2.000000 1.000000
57 B 7.252963 9.212500 0.000000 2.000000 1.000000
58 B 8.703555 8.375000 0.000000 2.000000 1.000000
59 B 11.604740 5.025000 0.000000 2.000000 1.000000
60 B 11.604740 6.700000 0.000000 2.000000 1.000000
61 B 10.154148 5.862500 0.000000 2.000000 1.000000
62 B 10.154148 7.537500 0.000000 2.000000 1.000000
63 B 11.604740 8.375000 0.000000 2.000000 1.000000
64 B 14.505925 5.025000 0.000000 2.000000 1.000000
65 B 13.055333 4.187500 0.000000 2.000000 1.000000
66 B 13.055333 5.862500 0.000000 2.000000 1.000000
67 B 13.055333 7.537500 0.000000 2.000000 1.000000
68 B 14.505925 8.375000 0.000000 2.000000 1.000000
69 B 0.000000 10.050000 0.000000 2.000000 1.000000
70 B 0.000000 11.725000 0.000000 2.000000 1.000000
71 B -1.450593 10.887500 0.000000 2.000000 1.000000
72 B -1.450593 12.562500 0.000000 2.000000 1.000000
73 B -1.450593 14.237500 0.000000 2.000000 1.000000
74 B 0.000000 13.400000 0.000000 2.000000 1.000000
75 B 2.901185 10.050000 0.000000 2.000000 1.000000
76 B 2.901185 11.725000 0.000000 2.000000 1.000000
77 B 1.450593 10.887500 0.000000 2.000000 1.000000
78 B 1.450593 12.562500 0.000000 2.000000 1.000000
79 B 2.901185 13.400000 0.000000 2.000000 1.000000
80 B 5.802370 10.050000 0.000000 2.000000 1.000000
81 B 4.351778 10.887500 0.000000 2.000000 1.000000
82 B 4.351778 12.562500 0.000000 2.000000 1.000000
83 B 4.351778 14.237500 0.000000 2.000000 1.000000
84 B 5.802370 13.400000 0.000000 2.000000 1.000000
85 B 8.703555 10.050000 0.000000 2.000000 1.000000
86 B 8.703555 11.725000 0.000000 2.000000 1.000000
87 B 7.252963 10.887500 0.000000 2.000000 1.000000
88 B 7.252963 12.562500 0.000000 2.000000 1.000000
89 B 7.252963 14.237500 0.000000 2.000000 1.000000
90 B 8.703555 13.400000 0.000000 2.000000 1.000000
91 B 11.604740 10.050000 0.000000 2.000000 1.000000
92 B 11.604740 11.725000 0.000000 2.000000 1.000000
93 B 10.154148 10.887500 0.000000 2.000000 1.000000
94 B 10.154148 12.562500 0.000000 2.000000 1.000000
95 B 11.604740 13.400000 0.000000 2.000000 1.000000
96 B 14.505925 10.050000 0.000000 2.000000 1.000000
97 B 13.055333 9.212500 0.000000 2.000000 1.000000
98 B 13.055333 10.887500 0.000000 2.000000 1.000000
99 B 13.055333 12.562500 0.000000 2.000000 1.000000
100 B 14.505925 13.400000 0.000000 2.000000 1.000000
101 B 0.000000 15.075000 0.000000 2.000000 1.000000
102 B 0.000000 16.750000 0.000000 2.000000 1.000000
103 B -1.450593 15.912500 0.000000 2.000000 1.000000
104 B -1.450593 17.587500 0.000000 2.000000 1.000000
105 B -1.450593 19.262500 0.000000 2.000000 1.000000
106 B 0.000000 18.424999 0.000000 2.000000 1.000000
107 B 2.901185 15.075000 0.000000 2.000000 1.000000
108 B 2.901185 16.750000 0.000000 2.000000 1.000000
109 B 1.450593 15.912500 0.000000 2.000000 1.000000
110 B 1.450593 17.587500 0.000000 2.000000 1.000000
111 B 2.901185 18.424999 0.000000 2.000000 1.000000
112 B 5.802370 15.075000 0.000000 2.000000 1.000000
113 B 4.351778 15.912500 0.000000 2.000000 1.000000
114 B 4.351778 17.587500 0.000000 2.000000 1.000000
115 B 4.351778 19.262501 0.000000 2.000000 1.000000
116 B 5.802370 18.424999 0.000000 2.000000 1.000000
117 B 8.703555 15.075000 0.000000 2.000000 1.000000
118 B 8.703555 16.750000 0.000000 2.000000 1.000000
119 B 7.252963 15.912500 0.000000 2.000000 1.000000
120 B 7.252963 17.587500 0.000000 2.000000 1.000000
121 B 7.252963 19.262501 0.000000 2.000000 1.000000
122 B 8.703555 18.424999 0.000000 2.000000 1.000000
123 B 11.604740 15.075000 0.000000 2.000000 1.000000
124 B 11.604740 16.750000 0.000000 2.000000 1.000000
125 B 10.154148 15.912500 0.000000 2.000000 1.000000
126 B 10.154148 17.587500 0.000000 2.000000 1.000000
127 B 11.604740 18.424999 0.000000 2.000000 1.000000
128 B 14.505925 15.075000 0.000000 2.000000 1.000000
129 B 13.055333 14.237500 0.000000 2.000000 1.000000
130 B 13.055333 15.912500 0.000000 2.000000 1.000000
131 B 13.055333 17.587500 0.000000 2.000000 1.000000
132 B 13.055333 19.262501 0.000000 2.000000 1.000000
133 B 14.505925 18.424999 0.000000 2.000000 1.000000
134 H -1.450593 -2.028500 0.000000 0.500000 0.500000
135 H 0.000000 -1.191000 0.000000 0.500000 0.500000
136 H 2.901185 -1.191000 0.000000 0.500000 0.500000
137 H 4.351778 -2.028500 0.000000 0.500000 0.500000
138 H 7.252963 -2.028500 0.000000 0.500000 0.500000
139 H 8.703555 -1.191000 0.000000 0.500000 0.500000
140 H 11.604740 -1.191000 0.000000 0.500000 0.500000
141 H 13.055333 -2.028500 0.000000 0.500000 0.500000
142 H -1.450593 20.453501 0.000000 0.500000 0.500000
143 H 0.000000 19.615999 0.000000 0.500000 0.500000
144 H 2.901185 19.615999 0.000000 0.500000 0.500000
145 H 4.351778 20.453501 0.000000 0.500000 0.500000
146 H 7.252963 20.453501 0.000000 0.500000 0.500000
147 H 8.703555 19.615999 0.000000 0.500000 0.500000
148 H 11.604740 19.615999 0.000000 0.500000 0.500000
149 H 13.055333 20.453501 0.000000 0.500000 0.500000
Atoms.SpeciesAndCoordinates>
Atoms.UnitVectors.Unit Ang # Ang|AU
<Atoms.UnitVectors
17.407111 0.000000 0.000000
0.000000 32.482001 0.000000
0.000000 0.000000 10.000000
Atoms.UnitVectors>


#
# SCF or Electronic System
#


scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW|GGA-PBE
scf.SpinPolarization on # On|Off|NC
scf.ElectronicTemperature 500.0 # default=300 (K)
scf.energycutoff 250.0 # default=150 (Ry)
#scf.Ngrid 140 140 100 # about=200 (Ry)
scf.maxIter 1000 # default=40
scf.EigenvalueSolver Band # DC|GDC|Cluster|Band
scf.lapack.dste dstevx # dstegr|dstedc|dstevx, default=dstegr
scf.Kgrid 11 1 1 # means n1 x n2 x n3
scf.Mixing.Type rmm-diisk # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk
scf.Kerker.factor 10.0 # default=1
scf.Init.Mixing.Weight 0.01 # default=0.30
scf.Min.Mixing.Weight 0.001 # default=0.001
scf.Max.Mixing.Weight 0.105 # default=0.40
scf.Mixing.History 40 # default=5
scf.Mixing.StartPulay 10 # default=6
scf.Mixing.EveryPulay 1 # default=6
scf.criterion 1.0e-6 # default=1.0e-6 (Hartree)

#
# MD or Geometry Optimization
#

MD.Type Nomd # Opt|EF|BFGS|RF|DIIS
MD.Opt.DIIS.History 18 # default=3
MD.Opt.StartDIIS 6 # default=5
MD.Opt.EveryDIIS 5 # default=10
MD.maxIter 2000 #
MD.Opt.criterion 1.0e-4 # default=1.0e-4 (a.u.)


#
# Band dispersion
#

Band.dispersion off # on|off, default=off
<Band.KPath.UnitCell
0.000 0.000 4.88
10.000 0.000 0.000
0.000 27.000 0.000
Band.KPath.UnitCell>

Band.Nkpath 1
<Band.kpath
601 0.0 0.0 0.0 0.5 0.0 0.0 G X
Band.kpath>


#
# DOS and PDOS
#

Dos.fileout off # on|off, default=off
Dos.Erange -20.0 20.0 # default = -20 20
Dos.Kgrid 601 1 1 # default = Kgrid1 Kgrid2 Kgrid3

DosGauss.fileout off
DosGauss.Num.Mesh 4000
DosGauss.Width 0.01

MO.fileout off # on|off
num.HOMOs 1 # default=1
num.LUMOs 1 # default=1
MO.Nkpoint 1 # default=1
<MO.kpoint
0.0 0.0 0.0
MO.kpoint>

And the corresponding .DFTSCF file is :


***********************************************************
***********************************************************
SCF history at MD= 1
***********************************************************
***********************************************************

SCF= 1 NormRD= 1.000000000000 Uele= -2355518897956.261718750000
SCF= 2 NormRD= 46.397971618372 Uele= -2355518897957.565429687500
SCF= 3 NormRD= 46.369751889847 Uele= -2355518897959.194824218750
SCF= 4 NormRD= 44.669291437267 Uele= -2355518897958.287109375000
SCF= 5 NormRD= 43.167263914255 Uele= -2355518897958.418457031250
SCF= 6 NormRD= 41.820265597009 Uele= -2355518897959.732421875000
SCF= 7 NormRD= 40.650810316544 Uele= -2355518897961.361328125000
SCF= 8 NormRD= 39.576837576116 Uele= -2355518897961.081054687500
SCF= 9 NormRD= 38.578623139226 Uele= -2355518897963.544921875000
SCF= 10 NormRD= 26.621573476800 Uele= -2355518897964.682617187500
SCF= 11 NormRD= 18.794663900302 Uele= -2355518897989.316406250000
SCF= 12 NormRD= 15.902404649510 Uele= -2355518898012.432617187500
SCF= 13 NormRD= 13.760427700795 Uele= -2355518898026.337890625000
SCF= 14 NormRD= 11.719593951942 Uele= -2355518898051.350097656250
SCF= 15 NormRD= 9.760089088744 Uele= -2355518898064.161132812500
SCF= 16 NormRD= 7.787095656403 Uele= -2355518898069.508789062500
SCF= 17 NormRD= 6.573596516993 Uele= -2355518898071.987304687500
SCF= 18 NormRD= 5.515996390011 Uele= -2355518898067.832031250000
SCF= 19 NormRD= 5.584407373391 Uele= -2355518898045.888671875000
SCF= 20 NormRD= 4.966826226466 Uele= -2355518898073.995605468750
SCF= 21 NormRD= 4.688492913265 Uele= -2355518898091.565917968750
SCF= 22 NormRD= 4.301136524074 Uele= -2355518898084.041992187500
SCF= 23 NormRD= 4.121538248840 Uele= -2355518898060.435058593750
SCF= 24 NormRD= 3.660784726103 Uele= -2355518898069.592773437500
SCF= 25 NormRD= 3.619844697852 Uele= -2355518898132.589843750000
SCF= 26 NormRD= 6.749578960294 Uele= -2355518898086.624023437500
SCF= 27 NormRD= 6.808921429168 Uele= -2355518898001.090820312500
SCF= 28 NormRD= 6.889588956481 Uele= -2355518898115.763671875000
SCF= 29 NormRD= 7.958486787984 Uele= -2355518898083.548828125000
SCF= 30 NormRD= 8.021748577519 Uele= -2355518898067.325195312500
SCF= 31 NormRD= 7.213516932511 Uele= -2355518898055.713867187500
--------
SCF= 102 NormRD= 6.070481753197 Uele= -2355518898058.762695312500
SCF= 103 NormRD= 5.964963896873 Uele= -2355518898052.912109375000
SCF= 104 NormRD= 6.519863773788 Uele= -2355518898091.439453125000
SCF= 105 NormRD= 8.108171832275 Uele= -2355518898078.135253906250
SCF= 106 NormRD= 8.077505105746 Uele= -2355518898075.744628906250
SCF= 107 NormRD= 8.017045594244 Uele= -2355518898067.843750000000
SCF= 108 NormRD= 7.983904715863 Uele= -2355518898073.899902343750
SCF= 109 NormRD= 7.774506803002 Uele= -2355518898064.524902343750
SCF= 110 NormRD= 7.694756946611 Uele= -2355518898076.200195312500
SCF= 111 NormRD= 7.769493845025 Uele= -2355518898074.533203125000
SCF= 112 NormRD= 7.886825127458 Uele= -2355518898056.522460937500
SCF= 113 NormRD= 8.141145086974 Uele= -2355518898078.320312500000
SCF= 114 NormRD= 7.596076670108 Uele= -2355518898100.853515625000

My question is that why am I getting very high value of Uele and the process is very slow.

What am I giving inappropriate in input file? Could you please give me some fruitful suggestions and solution to solve this issue? It will be highly appreciated.

Regards,

Nikhil
メンテ
Page: [1]

Re: Convergence Issue: Very High Value of Uele ( No.1 )
Date: 2016/08/10 10:09
Name: T. Ozaki

Hi,

Your structure is apparently unacceptable.
For example, the atoms 20 and 23 are placed to the same position.
Please check your structure carefully.

Also, you only to have enlarge the unit cell along the transport direction.

Regards,

TO
メンテ
Re: Convergence Issue: Very High Value of Uele ( No.2 )
Date: 2016/09/22 13:40
Name: Nikhil

Dear Prof. Ozaki,


Thanking you for your reply. I am doing graphene nanoribbon calculation. Left and right leads successfully converged. When I am running NEGF it is giving the following error


./negf-RAT0.0.tranec0_0_0_4_r.cube ./negf-RAT0.0.tranec0_0_0_4_i.cube
./negf-RAT0.0.tranec0_0_1_0_r.cube ./negf-RAT0.0.tranec0_0_1_0_i.cube
./negf-RAT0.0.tranec0_0_1_1_r.cube ./negf-RAT0.0.tranec0_0_1_1_i.cube
./negf-RAT0.0.tranec0_0_1_2_r.cube ./negf-RAT0.0.tranec0_0_1_2_i.cube
./negf-RAT0.0.tranec0_0_1_3_r.cube ./negf-RAT0.0.tranec0_0_1_3_i.cube
./negf-RAT0.0.tranec0_0_1_4_r.cube ./negf-RAT0.0.tranec0_0_1_4_i.cube
[localhost:08981] *** Process received signal ***
[localhost:08981] Signal: Segmentation fault (11)
[localhost:08981] Signal code: Address not mapped (1)
[localhost:08981] Failing at address: 0x19
[localhost:09008] *** Process received signal ***
[localhost:09008] Signal: Segmentation fault (11)
[localhost:09008] Signal code: Address not mapped (1)
[localhost:09008] Failing at address: 0x19
[localhost:09000] *** Process received signal ***
[localhost:09000] Signal: Segmentation fault (11)
[localhost:09000] Signal code: Address not mapped (1)
[localhost:09000] Failing at address: 0x19
[localhost:09008] [ 0] /lib64/tls/libpthread.so.0 [0x372c10c4f0]
[localhost:09008] [ 1] /lib64/tls/libc.so.6(__libc_free+0x25) [0x372b869365]
[localhost:09008] [ 2] openmx [0x6ebd71]
[localhost:09008] [ 3] openmx(TRAN_Main_Analysis+0xbc9) [0x6e0385]
[localhost:09008] [ 4] openmx(main+0xddc) [0x430f14]
[localhost:09008] [ 5] /lib64/tls/libc.so.6(__libc_start_main+0xdb) [0x372b81c3fb]
[localhost:09008] [ 6] openmx [0x4300aa]
[localhost:09008] *** End of error message ***
[localhost:08981] [ 0] /lib64/tls/libpthread.so.0 [0x372c10c4f0]
[localhost:08981] [ 1] /lib64/tls/libc.so.6(__libc_free+0x25) [0x372b869365]
[localhost:08981] [ 2] openmx [0x6ebd71]
[localhost:08981] [ 3] openmx(TRAN_Main_Analysis+0xbc9) [0x6e0385]
[localhost:08981] [ 4] openmx(main+0xddc) [0x430f14]
[localhost:08981] [ 5] /lib64/tls/libc.so.6(__libc_start_main+0xdb) [0x372b81c3fb]
[localhost:08981] [ 6] openmx [0x4300aa]
[localhost:08981] *** End of error message ***
[localhost:09003] *** Process received signal ***
[localhost:09003] Signal: Segmentation fault (11)
[localhost:09003] Signal code: Address not mapped (1)
[localhost:09003] Failing at address: 0x19
[localhost:09003] [ 0] /lib64/tls/libpthread.so.0 [0x372c10c4f0]
[localhost:09003] [ 1] /lib64/tls/libc.so.6(__libc_free+0x25) [0x372b869365]
[localhost:09003] [ 2] openmx [0x6ebd71]
[localhost:09003] [ 3] openmx(TRAN_Main_Analysis+0xbc9) [0x6e0385]
[localhost:09003] [ 4] openmx(main+0xddc) [0x430f14]
[localhost:09003] [ 5] /lib64/tls/libc.so.6(__libc_start_main+0xdb) [0x372b81c3fb]
[localhost:09003] [ 6] openmx [0x4300aa]
[localhost:09003] *** End of error message ***
[localhost:08980] *** Process received signal ***
[localhost:08980] Signal: Segmentation fault (11)
[localhost:08980] Signal code: Address not mapped (1)
[localhost:08980] Failing at address: 0x19
[localhost:08980] [ 0] /lib64/tls/libpthread.so.0 [0x372c10c4f0]
[localhost:08980] [ 1] /lib64/tls/libc.so.6(__libc_free+0x25) [0x372b869365]
[localhost:08980] [ 2] openmx [0x6ebd71]
[localhost:08980] [ 3] openmx(TRAN_Main_Analysis+0xbc9) [0x6e0385]
[localhost:08980] [ 4] openmx(main+0xddc) [0x430f14]
[localhost:08980] [ 5] /lib64/tls/libc.so.6(__libc_start_main+0xdb) [0x372b81c3fb]
[localhost:08980] [ 6] openmx [0x4300aa]
[localhost:08980] *** End of error message ***
[localhost:08985] *** Process received signal ***
[localhost:08985] Signal: Segmentation fault (11)
[localhost:08985] Signal code: Address not mapped (1)
[localhost:08985] Failing at address: 0x19
[localhost:08985] [ 0] /lib64/tls/libpthread.so.0 [0x372c10c4f0]
[localhost:08985] [ 1] /lib64/tls/libc.so.6(__libc_free+0x25) [0x372b869365]
[localhost:08985] [ 2] openmx [0x6ebd71]
[localhost:08985] [ 3] openmx(TRAN_Main_Analysis+0xbc9) [0x6e0385]
[localhost:08985] [ 4] openmx(main+0xddc) [0x430f14]
[localhost:08985] [ 5] /lib64/tls/libc.so.6(__libc_start_main+0xdb) [0x372b81c3fb]
[localhost:08985] [ 6] openmx [0x4300aa]
[localhost:08985] *** End of error message ***
[localhost:08993] *** Process received signal ***
[localhost:08993] Signal: Segmentation fault (11)
[localhost:08993] Signal code: Address not mapped (1)
[localhost:08993] Failing at address: 0x19
[localhost:08993] [ 0] /lib64/tls/libpthread.so.0 [0x372c10c4f0]
[localhost:08993] [ 1] /lib64/tls/libc.so.6(__libc_free+0x25) [0x372b869365]
[localhost:08993] [ 2] openmx [0x6ebd71]
[localhost:08993] [ 3] openmx(TRAN_Main_Analysis+0xbc9) [0x6e0385]
[localhost:08993] [ 4] openmx(main+0xddc) [0x430f14]
[localhost:08993] [ 5] /lib64/tls/libc.so.6(__libc_start_main+0xdb) [0x372b81c3fb]
[localhost:08993] [ 6] openmx [0x4300aa]
[localhost:08993] *** End of error message ***
[localhost:09000] [ 0] /lib64/tls/libpthread.so.0 [0x372c10c4f0]
[localhost:09000] [ 1] /lib64/tls/libc.so.6(__libc_free+0x25) [0x372b869365]
[localhost:09000] [ 2] openmx [0x6ebd71]
[localhost:09000] [ 3] openmx(TRAN_Main_Analysis+0xbc9) [0x6e0385]
[localhost:09000] [ 4] openmx(main+0xddc) [0x430f14]
[localhost:09000] [ 5] /lib64/tls/libc.so.6(__libc_start_main+0xdb) [0x372b81c3fb]
[localhost:09000] [ 6] openmx [0x4300aa]
[localhost:09000] *** End of error message ***
[localhost:09001] *** Process received signal ***
[localhost:09001] Signal: Segmentation fault (11)
[localhost:09001] Signal code: Address not mapped (1)
[localhost:09001] Failing at address: 0x19
[localhost:09001] [ 0] /lib64/tls/libpthread.so.0 [0x372c10c4f0]
[localhost:09001] [ 1] /lib64/tls/libc.so.6(__libc_free+0x25) [0x372b869365]
[localhost:09001] [ 2] openmx [0x6ebd71]
[localhost:09001] [ 3] openmx(TRAN_Main_Analysis+0xbc9) [0x6e0385]
[localhost:09001] [ 4] openmx(main+0xddc) [0x430f14]
[localhost:09001] [ 5] /lib64/tls/libc.so.6(__libc_start_main+0xdb) [0x372b81c3fb]
[localhost:09001] [ 6] openmx [0x4300aa]
[localhost:09001] *** End of error message ***
.....
[localhost:08978] *** Process received signal ***
[localhost:08978] Signal: Segmentation fault (11)
[localhost:08978] Signal code: Address not mapped (1)
[localhost:08978] Failing at address: 0x19
[localhost:08978] [ 0] /lib64/tls/libpthread.so.0 [0x372c10c4f0]
[localhost:08978] [ 1] /lib64/tls/libc.so.6(__libc_free+0x25) [0x372b869365]
[localhost:08978] [ 2] openmx [0x6ebd71]
[localhost:08978] [ 3] openmx(TRAN_Main_Analysis+0xbc9) [0x6e0385]
[localhost:08978] [ 4] openmx(main+0xddc) [0x430f14]
[localhost:08978] [ 5] /lib64/tls/libc.so.6(__libc_start_main+0xdb) [0x372b81c3fb]
[localhost:08978] [ 6] openmx [0x4300aa]
[localhost:08978] *** End of error message ***
[localhost:08979] *** Process received signal ***
[localhost:08979] Signal: Segmentation fault (11)
[localhost:08979] Signal code: Address not mapped (1)
[localhost:08979] Failing at address: 0x19
[localhost:08979] [ 0] /lib64/tls/libpthread.so.0 [0x372c10c4f0]
[localhost:08979] [ 1] /lib64/tls/libc.so.6(__libc_free+0x25) [0x372b869365]
[localhost:08979] [ 2] openmx [0x6ebd71]
[localhost:08979] [ 3] openmx(TRAN_Main_Analysis+0xbc9) [0x6e0385]
[localhost:08979] [ 4] openmx(main+0xddc) [0x430f14]
[localhost:08979] [ 5] /lib64/tls/libc.so.6(__libc_start_main+0xdb) [0x372b81c3fb]
[localhost:08979] [ 6] openmx [0x4300aa]
[localhost:08979] *** End of error message ***
[localhost:08982] *** Process received signal ***
[localhost:08982] Signal: Segmentation fault (11)
[localhost:08982] Signal code: Address not mapped (1)
[localhost:08982] Failing at address: 0x19
[localhost:08982] [ 0] /lib64/tls/libpthread.so.0 [0x372c10c4f0]
[localhost:08982] [ 1] /lib64/tls/libc.so.6(__libc_free+0x25) [0x372b869365]
[localhost:08982] [ 2] openmx [0x6ebd71]
[localhost:08982] [ 3] openmx(TRAN_Main_Analysis+0xbc9) [0x6e0385]
[localhost:08982] [ 4] openmx(main+0xddc) [0x430f14]
[localhost:08982] [ 5] /lib64/tls/libc.so.6(__libc_start_main+0xdb) [0x372b81c3fb]
[localhost:08982] [ 6] openmx [0x4300aa]
[localhost:08982] *** End of error message ***
[localhost:08983] *** Process received signal ***
[localhost:08983] Signal: Segmentation fault (11)
[localhost:08983] Signal code: Address not mapped (1)
[localhost:08983] Failing at address: 0x19
[localhost:08983] [ 0] /lib64/tls/libpthread.so.0 [0x372c10c4f0]
[localhost:08983] [ 1] /lib64/tls/libc.so.6(__libc_free+0x25) [0x372b869365]
[localhost:08983] [ 2] openmx [0x6ebd71]
[localhost:08983] [ 3] openmx(TRAN_Main_Analysis+0xbc9) [0x6e0385]
[localhost:08983] [ 4] openmx(main+0xddc) [0x430f14]
[localhost:08983] [ 5] /lib64/tls/libc.so.6(__libc_start_main+0xdb) [0x372b81c3fb]
[localhost:08983] [ 6] openmx [0x4300aa]
[localhost:08983] *** End of error message ***
[localhost:08984] *** Process received signal ***
[localhost:08984] Signal: Segmentation fault (11)
[localhost:08984] Signal code: Address not mapped (1)
[localhost:08984] Failing at address: 0x19
..........
[localhost:08987] *** Process received signal ***
[localhost:08987] Signal: Segmentation fault (11)
[localhost:08987] Signal code: Address not mapped (1)
[localhost:08987] Failing at address: 0x19
[localhost:08987] [ 0] /lib64/tls/libpthread.so.0 [0x372c10c4f0]
[localhost:08987] [ 1] /lib64/tls/libc.so.6(__libc_free+0x25) [0x372b869365]
[localhost:08987] [ 2] openmx [0x6ebd71]
[localhost:08987] [ 3] openmx(TRAN_Main_Analysis+0xbc9) [0x6e0385]
[localhost:08987] [ 4] openmx(main+0xddc) [0x430f14]
[localhost:08987] [ 5] /lib64/tls/libc.so.6(__libc_start_main+0xdb) [0x372b81c3fb]
[localhost:08987] [ 6] openmx [0x4300aa]
[localhost:08987] *** End of error message ***
[localhost:08988] *** Process received signal ***
[localhost:08988] Signal: Segmentation fault (11)
[localhost:08988] Signal code: Address not mapped (1)
[localhost:08988] Failing at address: 0x19
[localhost:08988] [ 0] /lib64/tls/libpthread.so.0 [0x372c10c4f0]
[localhost:08988] [ 1] /lib64/tls/libc.so.6(__libc_free+0x25) [0x372b869365]
[localhost:08988] [ 2] openmx [0x6ebd71]
[localhost:08988] [ 3] openmx(TRAN_Main_Analysis+0xbc9) [0x6e0385]
[localhost:08988] [ 4] openmx(main+0xddc) [0x430f14]
[localhost:08988] [ 5] /lib64/tls/libc.so.6(__libc_start_main+0xdb) [0x372b81c3fb]
[localhost:08988] [ 6] openmx [0x4300aa]
[localhost:08988] *** End of error message ***
[localhost:08989] *** Process received signal ***
[localhost:08989] Signal: Segmentation fault (11)
[localhost:08989] Signal code: Address not mapped (1)
[localhost:08989] Failing at address: 0x19
[localhost:08989] [ 0] /lib64/tls/libpthread.so.0 [0x372c10c4f0]
[localhost:08989] [ 1] /lib64/tls/libc.so.6(__libc_free+0x25) [0x372b869365]
[localhost:08989] [ 2] openmx [0x6ebd71]
[localhost:08989] [ 3] openmx(TRAN_Main_Analysis+0xbc9) [0x6e0385]
[localhost:08989] [ 4] openmx(main+0xddc) [0x430f14]
[localhost:08989] [ 5] /lib64/tls/libc.so.6(__libc_start_main+0xdb) [0x372b81c3fb]
[localhost:08989] [ 6] openmx [0x4300aa]
[localhost:08989] *** End of error message ***
[localhost:08990] *** Process received signal ***
[localhost:08990] Signal: Segmentation fault (11)
[localhost:08990] Signal code: Address not mapped (1)
[localhost:08990] Failing at address: 0x19
[localhost:08990] [ 0] /lib64/tls/libpthread.so.0 [0x372c10c4f0]
[localhost:08990] [ 1] /lib64/tls/libc.so.6(__libc_free+0x25) [0x372b869365]
[localhost:08990] [ 2] openmx [0x6ebd71]
[localhost:08990] [ 3] openmx(TRAN_Main_Analysis+0xbc9) [0x6e0385]
[localhost:08990] [ 4] openmx(main+0xddc) [0x430f14]
[localhost:08990] [ 5] /lib64/tls/libc.so.6(__libc_start_main+0xdb) [0x372b81c3fb]
[localhost:08990] [ 6] openmx [0x4300aa]
[localhost:08990] *** End of error message ***
[localhost:08991] *** Process received signal ***
[localhost:08991] Signal: Segmentation fault (11)
[localhost:08991] Signal code: Address not mapped (1)
[localhost:08991] Failing at address: 0x19
[localhost:08991] [ 0] /lib64/tls/libpthread.so.0 [0x372c10c4f0]
[localhost:08991] [ 1] /lib64/tls/libc.so.6(__libc_free+0x25) [0x372b869365]
[localhost:08991] [ 2] openmx [0x6ebd71]
[localhost:08991] [ 3] openmx(TRAN_Main_Analysis+0xbc9) [0x6e0385]
[localhost:08991] [ 4] openmx(main+0xddc) [0x430f14]
[localhost:08991] [ 5] /lib64/tls/libc.so.6(__libc_start_main+0xdb) [0x372b81c3fb]
[localhost:08991] [ 6] openmx [0x4300aa]
..........
[localhost:08995] [ 1] /lib64/tls/libc.so.6(__libc_free+0x25) [0x372b869365]
[localhost:08995] [ 2] openmx [0x6ebd71]
[localhost:08995] [ 3] openmx(TRAN_Main_Analysis+0xbc9) [0x6e0385]
[localhost:08995] [ 4] openmx(main+0xddc) [0x430f14]
[localhost:08995] [ 5] /lib64/tls/libc.so.6(__libc_start_main+0xdb) [0x372b81c3fb]
[localhost:08995] [ 6] openmx [0x4300aa]
[localhost:08995] *** End of error message ***
[localhost:08997] *** Process received signal ***
[localhost:08997] Signal: Segmentation fault (11)
[localhost:08997] Signal code: Address not mapped (1)
[localhost:08997] Failing at address: 0x19
[localhost:08997] [ 0] /lib64/tls/libpthread.so.0 [0x372c10c4f0]
[localhost:08997] [ 1] /lib64/tls/libc.so.6(__libc_free+0x25) [0x372b869365]
[localhost:08997] [ 2] openmx [0x6ebd71]
[localhost:08997] [ 3] openmx(TRAN_Main_Analysis+0xbc9) [0x6e0385]
[localhost:08997] [ 4] openmx(main+0xddc) [0x430f14]
[localhost:08997] [ 5] /lib64/tls/libc.so.6(__libc_start_main+0xdb) [0x372b81c3fb]
[localhost:08997] [ 6] openmx [0x4300aa]
[localhost:08997] *** End of error message ***
[localhost:08998] *** Process received signal ***
[localhost:08998] Signal: Segmentation fault (11)
[localhost:08998] Signal code: Address not mapped (1)
[localhost:08998] Failing at address: 0x19
[localhost:08998] [ 0] /lib64/tls/libpthread.so.0 [0x372c10c4f0]
[localhost:08998] [ 1] /lib64/tls/libc.so.6(__libc_free+0x25) [0x372b869365]
[localhost:08998] [ 2] openmx [0x6ebd71]
[localhost:08998] [ 3] openmx(TRAN_Main_Analysis+0xbc9) [0x6e0385]
[localhost:08998] [ 4] openmx(main+0xddc) [0x430f14]
[localhost:08998] [ 5] /lib64/tls/libc.so.6(__libc_start_main+0xdb) [0x372b81c3fb]
[localhost:08998] [ 6] openmx [0x4300aa]
[localhost:08998] *** End of error message ***
[localhost:08999] *** Process received signal ***
[localhost:08999] Signal: Segmentation fault (11)
[localhost:08999] Signal code: Address not mapped (1)
[localhost:08999] Failing at address: 0x19
[localhost:08999] [ 0] /lib64/tls/libpthread.so.0 [0x372c10c4f0]
[localhost:08999] [ 1] /lib64/tls/libc.so.6(__libc_free+0x25) [0x372b869365]
[localhost:08999] [ 2] openmx [0x6ebd71]
[localhost:08999] [ 3] openmx(TRAN_Main_Analysis+0xbc9) [0x6e0385]
..........
[localhost:09004] [ 6] openmx [0x4300aa]
[localhost:09004] *** End of error message ***
[localhost:09005] *** Process received signal ***
[localhost:09005] Signal: Segmentation fault (11)
[localhost:09005] Signal code: Address not mapped (1)
[localhost:09005] Failing at address: 0x19
[localhost:09005] [ 0] /lib64/tls/libpthread.so.0 [0x372c10c4f0]
[localhost:09005] [ 1] /lib64/tls/libc.so.6(__libc_free+0x25) [0x372b869365]
[localhost:09005] [ 2] openmx [0x6ebd71]
[localhost:09005] [ 3] openmx(TRAN_Main_Analysis+0xbc9) [0x6e0385]
[localhost:09005] [ 4] openmx(main+0xddc) [0x430f14]
[localhost:09005] [ 5] /lib64/tls/libc.so.6(__libc_start_main+0xdb) [0x372b81c3fb]
[localhost:09005] [ 6] openmx [0x4300aa]
[localhost:09005] *** End of error message ***
[localhost:08996] *** Process received signal ***
[localhost:08996] Signal: Segmentation fault (11)
[localhost:08996] Signal code: Address not mapped (1)
[localhost:08996] Failing at address: 0x19
[localhost:08996] [ 0] /lib64/tls/libpthread.so.0 [0x372c10c4f0]
[localhost:08996] [ 1] /lib64/tls/libc.so.6(__libc_free+0x25) [0x372b869365]
[localhost:08996] [ 2] openmx [0x6ebd71]
[localhost:08996] [ 3] openmx(TRAN_Main_Analysis+0xbc9) [0x6e0385]
[localhost:08996] [ 4] openmx(main+0xddc) [0x430f14]
[localhost:08996] [ 5] /lib64/tls/libc.so.6(__libc_start_main+0xdb) [0x372b81c3fb]
[localhost:08996] [ 6] openmx [0x4300aa]
[localhost:08996] *** End of error message ***
[localhost:09006] *** Process received signal ***
[localhost:09006] Signal: Segmentation fault (11)
[localhost:09006] Signal code: Address not mapped (1)
[localhost:09006] Failing at address: 0x19
[localhost:09006] [ 0] /lib64/tls/libpthread.so.0 [0x372c10c4f0]
[localhost:09006] [ 1] /lib64/tls/libc.so.6(__libc_free+0x25) [0x372b869365]
[localhost:09006] [ 2] openmx [0x6ebd71]
[localhost:09006] [ 3] openmx(TRAN_Main_Analysis+0xbc9) [0x6e0385]
[localhost:09006] [ 4] openmx(main+0xddc) [0x430f14]
[localhost:09006] [ 5] /lib64/tls/libc.so.6(__libc_start_main+0xdb) [0x372b81c3fb]
[localhost:09006] [ 6] openmx [0x4300aa]
[localhost:09006] *** End of error message ***
[localhost:09007] *** Process received signal ***
[localhost:09007] Signal: Segmentation fault (11)
[localhost:09007] Signal code: Address not mapped (1)
[localhost:09007] Failing at address: 0x19
[localhost:09007] [ 0] /lib64/tls/libpthread.so.0 [0x372c10c4f0]
[localhost:09007] [ 1] /lib64/tls/libc.so.6(__libc_free+0x25) [0x372b869365]
[localhost:09007] [ 2] openmx [0x6ebd71]
[localhost:09007] [ 3] openmx(TRAN_Main_Analysis+0xbc9) [0x6e0385]
[localhost:09007] [ 4] openmx(main+0xddc) [0x430f14]
[localhost:09007] [ 5] /lib64/tls/libc.so.6(__libc_start_main+0xdb) [0x372b81c3fb]
[localhost:09007] [ 6] openmx [0x4300aa]
[localhost:09007] *** End of error message ***
--------------------------------------------------------------------------
mpirun noticed that process rank 31 with PID 9008 on node localhost.localdomain exited on signal 11 (Segmentation fault).
--------------------------------------------------------------------------

I am not able to understand what does that mean.
Your suggestions regarding this would be highly appreciated.

Thanking you
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