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 eorReceived on 2003-03-18 14:28:07
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