segmentation fault on linux

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segmentation fault on linux

From: Hans Vansweevelt <Hans.Vansweevelt_at_email.domain.hidden>
Date: Tue, 18 Mar 2003 14:26:25 +0100

Dear,

  we we run the following job on Linux RedHat 7.3, the job ended with

24146 Segmentation fault $ADFBIN/band.exe <<eor

The program was compiled with pgf 3.3-2, but also the precompiled version shows
the same problem. The same job runs on an OSF1-machine without this problem.
Can somebody give a hint to solve this problem ?

many greetings,
Hans

-- 
--------------------------------------------------------------------------
Hans Vansweevelt                      
Labo for Quantumchemistry             Hans.Vansweevelt_at_chem.kuleuven.ac.be
Celestijnenlaan 200F                  Tel. : (32) 16 327595
B-3001 Heverlee                       Fax. : (32) 16 327992
Belgium
--------------------------------------------------------------------------
$ADFBIN/band.exe <<eor
TITLE Testjob for band program
MaxMemoryUsage 800
Skip DOS
SCF
 Mixing 0.10
End
Accuracy 3.5
Kspace 1
XC
  LDA Always Xalpha
End
Units 
Length Angstrom 
end
Coordinates Natural
Define
latta=13.761
lattb=3.895
lattc=13.439
lattal=90.00
lattbe=100.33
lattga=90.00
lattca=(lattc*cos(pi-((lattbe*pi)/180)))
lattcc=-lattc*sin(pi-(lattbe*pi/180))
End
Lattice
latta 0 0
0 lattb 0
lattcc 0 lattca
End
Atoms C
 0.4189   0.1755      0.5258
-0.4189   0.1755+0.5 -0.5258+0.5
-0.4189  -0.1755     -0.5258
 0.4189  -0.1755+0.5  0.5258+0.5
 0.2554   0.4569      0.4710
-0.2554   0.4569+0.5 -0.4710+0.5
-0.2554  -0.4569     -0.4710
 0.2554  -0.4569+0.5  0.4710+0.5
 0.4226   0.1178      0.4235
-0.4226   0.1178+0.5 -0.4235+0.5
-0.4226  -0.1178     -0.4235
 0.4226  -0.1178+0.5  0.4235+0.5
 0.4957   0.0604      0.6020
-0.4957   0.0604+0.5 -0.6020+0.5
-0.4957  -0.0604     -0.6020
 0.4957  -0.0604+0.5  0.6020+0.5
 0.2664   0.3947      0.3704
-0.2664   0.3947+0.5 -0.3704+0.5
-0.2664  -0.3947     -0.3704
 0.2664  -0.3947+0.5  0.3704+0.5
 0.3330   0.3590      0.5544
-0.3330   0.3590+0.5 -0.5544+0.5
-0.3330  -0.3590     -0.5544
 0.3330  -0.3590+0.5  0.5544+0.5
 0.1912   0.4951      0.2893
-0.1912   0.4951+0.5 -0.2893+0.5
-0.1912  -0.4951     -0.2893
 0.1912  -0.4951+0.5  0.2893+0.5
 0.0950   0.7096      0.4090
-0.0950   0.7096+0.5 -0.4090+0.5
-0.0950  -0.7096     -0.4090
 0.0950  -0.7096+0.5  0.4090+0.5
 0.1094   0.6541      0.3106
-0.1094   0.6541+0.5 -0.3106+0.5
-0.1094  -0.6541     -0.3106
 0.1094  -0.6541+0.5  0.3106+0.5
 0.1686   0.6171      0.4902
-0.1686   0.6171+0.5 -0.4902+0.5
-0.1686  -0.6171     -0.4902
 0.1686  -0.6171+0.5  0.4902+0.5
End
Atoms N
 0.3487   0.2305      0.3486
-0.3487   0.2305+0.5 -0.3486+0.5
-0.3487  -0.2305     -0.3486
 0.3487  -0.2305+0.5  0.3486+0.5
End
Atoms O
 0.3288   0.4227      0.6440
-0.3288   0.4227+0.5 -0.6440+0.5
-0.3288  -0.4227     -0.6440
 0.3288  -0.4227+0.5  0.6440+0.5
End
Atoms H
 0.3538   0.1981      0.2865
-0.3538   0.1981+0.5 -0.2865+0.5
-0.3538  -0.1981     -0.2865
 0.3538  -0.1981+0.5  0.2865+0.5
 0.4928   0.1018      0.6696
-0.4928   0.1018+0.5 -0.6696+0.5
-0.4928  -0.1018     -0.6696
 0.4928  -0.1018+0.5  0.6696+0.5
 0.1977   0.4529      0.2227
-0.1977   0.4529+0.5 -0.2227+0.5
-0.1977  -0.4529     -0.2227
 0.1977  -0.4529+0.5  0.2227+0.5
 0.0365   0.8080      0.4207
-0.0365   0.8080+0.5 -0.4207+0.5
-0.0365  -0.8080     -0.4207
 0.0365  -0.8080+0.5  0.4207+0.5
 0.0613   0.7285      0.2574
-0.0613   0.7285+0.5 -0.2574+0.5
-0.0613  -0.7285     -0.2574
 0.0613  -0.7285+0.5  0.2574+0.5
 0.1605   0.6606      0.5563
-0.1605   0.6606+0.5 -0.5563+0.5
-0.1605  -0.6606     -0.5563
 0.1605  -0.6606+0.5  0.5563+0.5
End
AtomType C
Dirac C
3 1
VALENCE
1S
2S 1
2P 3
SubEnd
BasisFunctions
2S   1.08
2P   0.82
2P   2.34
SubEnd
FitFunctions
 1S   8.80
 2S   6.59
 2S   4.59
 2S   2.97
 3S   4.79
 3S   3.35
 3S   2.34
 3S   1.64
 2P   8.34
 2P   5.14
 3P   4.67
 3P   3.10
 3P   2.06
 3D   5.88
 3D   3.84
 3D   2.51
 3D   1.64
SubEnd
End
AtomType N
DIRAC N
 3 1
 VALENCE
 1S
 2S
 2P 3
SubEnd
BasisFunctions
 2S   1.50
 2S   5.15
 2P   1.00
 2P   3.68
SubEnd
FitFunctions
 1S  12.76
 2S  13.77
 2S   9.06
 2S   5.97
 3S   5.77
 3S   4.05
 3S   2.85
 3S   2.00
 2P  10.06
 2P   6.18
 3P   5.60
 3P   3.71
 3P   2.46
 3D   8.38
 3D   5.20
 3D   3.22
 3D   2.00
SubEnd
End
AtomType O
DIRAC O
 3 1
 VALENCE
 1S
 2S
 2P 4
SubEnd
BasisFunctions
 2S   1.72
 2S   7.58
 2P   1.12
 2P   4.08
SubEnd
FitFunctions
 1S  14.72
 2S  15.80
 2S  10.35
 2S   6.78
 3S   6.54
 3S   4.57
 3S   3.20
 3S   2.24
 2P  11.44
 2P   7.05
 3P   6.42
 3P   4.27
 3P   2.84
 3D  10.36
 3D   6.22
 3D   3.73
 3D   2.24
SubEnd
End
AtomType H
DIRAC H
 1  0
 VALENCE
 1S 1
SubEnd
BasisFunctions
 1S   0.69
 1S   1.58
SubEnd
FitFunctions
 1S   3.16
 1S   2.09
 1S   1.38
 2S   1.50
 2P   4.00
 2P   2.65
 2P   1.75
 3D   4.00
 3D   2.50
SubEnd
End
END INPUT
eor
 
Received on 2003-03-18 14:28:07

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