[DFTB-Plus-User] forrtl: severe (174): SIGSEGV, segmentation fault occurred

Faruq, Muhammad MAF2MPO at bolton.ac.uk
Thu Dec 24 00:19:16 CET 2015


Dear All
After solving the same energy problem, I am having a segmentation fault. Please suggest me what to do. Thanks in advanced.
Here is output and input file.
Output:..............
Total Energy:                    -326.4505755047 H
Total Mermin free energy:        -326.4505755185 H
Volume:                             0.131063E+05 au^3
Pressure:                           0.142506E-02 au     0.419266E+11 Pa
MD Temperature::                             NaN H               NaN K
MD Kinetic Energy:                           NaN H
Total MD Energy:                             NaN H
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image              PC                Routine            Line        Source
dftb.exe           0000000000C41C39  Unknown               Unknown  Unknown
dftb.exe           0000000000C41C39  Unknown               Unknown  Unknown
dftb.exe           0000000000C4050E  Unknown               Unknown  Unknown
dftb.exe           0000000000BE1D52  Unknown               Unknown  Unknown
dftb.exe           0000000000B8B113  Unknown               Unknown  Unknown

INPUT
Geometry = GenFormat {
<<< Cu5Si.gen
}

Driver = VelocityVerlet {
  MovedAtoms =  "1:-1"
# Steps = 250
  TimeStep [Femtosecond]= 1.0       #Time interval between two MD steps
  KeepStationary = No               #Remove translational motion from the system
  MDRestartFrequency=10
  Velocities = {}
  ConvergentForcesOnly = No

  Barostat = {
    Pressure = 0
    Timescale =10
  }

  Thermostat = NoseHoover{
    Temperature [Kelvin] = TemperatureProfile { # Temperatures in K
      constant 1    0.0 # Setting T=10 K for the 0th MD-step
      linear   250 300.0 # Linearly rising T in  250 steps up to T=300 K
      linear   1415 2000.0 # Linearly rising T in  1415 steps up to T=2000 K by rate 1.2K/fs
      constant 2000 2000.0 # Constant T through 2000 steps
      exponential 1415 300.0 # Exponential decreasing in 1415 steps to T=300K
    }
    CouplingStrength=100
   IntegratorSteps = 1
  }
  OutputPrefix = "final_geo"
}

Hamiltonian = DFTB {
  SCC = Yes
SCCTolerance = 1.0e-5
  EwaldParameter = 0.1
  MaxSCCIterations = 10
  Mixer = Broyden {
    MixingParameter = 0.2
}

  MaxAngularMomentum = {
    Cu = "d"
    Si = "d"
  }

  Filling = Fermi {}
  SlaterKosterFiles = Type2FileNames {
    Prefix = "/home/maf2mpo/FAST_cal_Others/DFTB+/sk/matsci-0-3/"
    Separator = "-"
    Suffix = ".skf"
  }

  KPointsAndWeights = {
    0.0  0.0  0.0  1.0
  }
ReadInitialCharges = Yes
}
Options = {
  WriteEigenvectors = No
  WriteResultsTag = Yes
  WriteDetailedOut = Yes
  WriteBandOut = Yes
  }

And *.gen is

160 F
Cu Si
1   1   1.39267881900e-002   2.73962782063e-002   3.33761688245e-002
2   1   2.53167468728e-001   4.67568141286e-001   2.93884078422e-001
3   1   4.49789511386e-001   2.60228398458e-001   2.18253049559e-001
4   1   2.56264251055e-001   2.92925350949e-001   4.04078359845e-001
5   1   3.68763531196e-001   1.34059152472e-001   8.38443497346e-002
6   2   4.12544497344e-001   3.78633744004e-001   3.37564997023e-001
7   1   1.12568396108e-001   1.28515653010e-001   3.75860262701e-001
8   1   1.06990639457e-001   4.04773910821e-001   1.75423833818e-001
9   1   9.94441821943e-001   1.10440084172e-001   2.15799169786e-001
10   1   2.12065684244e-001   4.66797832267e-001   4.92184102725e-001
11   1   4.60324605079e-001   3.06166097487e-001   2.62813377343e-002
12   1   2.88731677011e-001   1.53193275503e-001   2.68572097010e-001
13   1   1.71589957938e-001   2.45050756979e-002   1.73898358638e-001
14   1   4.33865867012e-001   1.98926253247e-001   4.07733641636e-001
15   1   7.95145863700e-002   3.77959838407e-001   3.72035427117e-001
16   1   2.72695133962e-001   3.01868590647e-001   1.32297491512e-001
17   1   1.17126309766e-001   1.91317905344e-001   7.76479403253e-002
18   1   4.01593625104e-001   4.51154410516e-001   1.60283536561e-001
19   2   3.58599543586e-001   3.51950034143e-002   4.00226611478e-001
20   2   1.26508923455e-001   2.47096748049e-001   2.50312878181e-001
21   1   4.95216415855e-001   2.29302134901e-003   5.61212698632e-003
22   1   7.64532451813e-001   4.29388801447e-001   2.74341497188e-001
23   1   9.39511398048e-001   3.02184009903e-001   2.15211959548e-001
24   1   7.46128472494e-001   2.77326180826e-001   4.09088156428e-001
25   1   8.79963988933e-001   1.79212554932e-001   6.68929950112e-002
26   2   8.97562590802e-001   3.66629003031e-001   3.83700550766e-001
27   1   6.16656155034e-001   1.33524838872e-001   3.58073139059e-001
28   1   5.96999791179e-001   4.16365838490e-001   1.36282192312e-001
29   1   5.41388609548e-001   8.89369658104e-002   1.78199016572e-001
30   1   7.22874435622e-001   4.65339373902e-001   4.71511088250e-001
31   1   9.92742571396e-001   3.38428880752e-001   2.53676240701e-002
32   1   7.89558613609e-001   1.72794428252e-001   2.45070056673e-001
33   1   7.27493200686e-001   5.27556622278e-002   1.00648345493e-001
34   1   9.18271905837e-001   1.73356628300e-001   3.96853941349e-001
35   1   5.77029738047e-001   4.41543169036e-001   3.33544435647e-001
36   1   7.93427046732e-001   3.58697858753e-001   9.07410343299e-002
37   1   6.38867085421e-001   2.31101171519e-001   7.81330951044e-002
38   1   9.51244295209e-001   4.98105324645e-001   2.57596245244e-001
39   2   8.13911807075e-001   3.11337809911e-002   4.52270514281e-001
40   2   6.36601155179e-001   2.83979904457e-001   2.59017316805e-001
41   1   3.57145988471e-002   5.35498833271e-001   4.64481550946e-002
42   1   2.28692222217e-001   8.63479929850e-001   2.78578290670e-001
43   1   5.13353600859e-001   7.66787553512e-001   2.53488934257e-001
44   1   2.48740668459e-001   7.74405971310e-001   4.59887880593e-001
45   1   3.93740678606e-001   6.50199784669e-001   1.45286032623e-001
46   2   3.90195960151e-001   8.61434281249e-001   3.64634539806e-001
47   1   1.00510368160e-001   5.76037721577e-001   3.64325133630e-001
48   1   6.25483555666e-002   8.61891602136e-001   1.34904895238e-001
49   1   8.65654296624e-002   6.70845491794e-001   1.88830276835e-001
50   1   1.98570934770e-001   9.65616329115e-001   4.49093448508e-001
51   1   4.24281082986e-001   8.37383606974e-001   8.83733314628e-002
52   1   2.59579429650e-001   6.67491714301e-001   2.90310908839e-001
53   1   2.26915599353e-001   5.51117899216e-001   1.12028321234e-001
54   1   4.19398957630e-001   6.86691571181e-001   4.09382662298e-001
55   1   5.22544517853e-002   9.47103266612e-001   3.15095147702e-001
56   1   2.38469049850e-001   7.69851540730e-001   1.02284671424e-001
57   1   7.93116902566e-002   7.22435747843e-001   9.93739609880e-001
58   1   3.74789341032e-001   9.82583089287e-001   2.14778565511e-001
59   2   3.63147070022e-001   5.26945212615e-001   4.26211453072e-001
60   2   9.56243951560e-002   7.59885756779e-001   3.61294271617e-001
61   1   4.93509712210e-001   5.05617452875e-001   9.90440407411e-001
62   1   7.33801344783e-001   9.85737304410e-001   2.89643813892e-001
63   1   9.36981074370e-001   7.90073663654e-001   2.72742679320e-001
64   1   7.36519140620e-001   7.24874055447e-001   4.92739674494e-001
65   1   8.96037147637e-001   6.45602413347e-001   1.37928584126e-001
66   2   9.34159771349e-001   9.01026538946e-001   4.32047088881e-001
67   1   6.08724434627e-001   6.35431177325e-001   3.70173451803e-001
68   1   6.04422662634e-001   9.03507356739e-001   1.41026595491e-001
69   2   5.38461005127e-001   5.80586319149e-001   2.09303720095e-001
70   1   6.74120161261e-001   9.12632811019e-001   4.65836786094e-001
71   1   9.03582229182e-001   8.10519084221e-001   2.52266632426e-002
72   1   8.01353352446e-001   6.52744790230e-001   3.17542529130e-001
73   1   7.08623992623e-001   5.80882333359e-001   1.56813039926e-001
74   1   9.34045126948e-001   7.20357991047e-001   4.60607664345e-001
75   1   5.40221501359e-001   9.51927784012e-001   3.23162608227e-001
76   1   7.64846748330e-001   7.90840779400e-001   1.68678974496e-001
77   1   5.83146791432e-001   7.14516800743e-001   7.34585918400e-002
78   1   8.85671762639e-001   9.50425563164e-001   1.66440750442e-001
79   2   8.87161923838e-001   5.40420750712e-001   4.29861742510e-001
80   2   6.81249074183e-001   8.03067656065e-001   3.28179876378e-001
81   1   3.03886503190e-002   3.55706287120e-002   5.32552013334e-001
82   1   2.45395122616e-001   4.30276789780e-001   7.98509459762e-001
83   2   4.97164676283e-001   2.84675605500e-001   7.65535839781e-001
84   1   2.87330640672e-001   2.47549755167e-001   9.39248635422e-001
85   1   4.58683146990e-001   1.93620906408e-001   6.06345969391e-001
86   2   4.03668798578e-001   3.88515234064e-001   8.79109240798e-001
87   1   1.50163172230e-001   1.06141011213e-001   9.01639205836e-001
88   1   1.18513577124e-001   3.86694341192e-001   6.49879109227e-001
89   1   1.18026066453e-001   9.22060647813e-002   7.04208138725e-001
90   1   1.76772968193e-001   4.05148548588e-001   9.86873223270e-001
91   1   4.04224830047e-001   3.64159532385e-001   5.16657858165e-001
92   1   3.02653729832e-001   1.22322561903e-001   7.71195134950e-001
93   1   2.93839516054e-001   8.50726184742e-002   5.74691205970e-001
94   1   4.59598081658e-001   1.60458778263e-001   8.88544446575e-001
95   1   5.01217268548e-002   4.36099654177e-001   8.35232751519e-001
96   1   2.93187848798e-001   2.89714231718e-001   6.63263683057e-001
97   1   1.46309237412e-001   2.15209961695e-001   5.50655642176e-001
98   1   4.17712576657e-001   4.43849016876e-001   6.97782848922e-001
99   2   3.24395495075e-001   3.11059519370e-002   9.30462058552e-001
100   2   1.66443556272e-001   2.57633196661e-001   7.92359445479e-001
101   1   5.18360788828e-001   3.35950429679e-002   5.02200472586e-001
102   1   7.76831531433e-001   4.48083403787e-001   8.05233446757e-001
103   1   9.93684582086e-001   2.48010621556e-001   7.17962598199e-001
104   1   7.47815545819e-001   2.74668153605e-001   9.16730598274e-001
105   1   8.77037366959e-001   1.48890374070e-001   5.90846774059e-001
106   2   9.11359130657e-001   3.28363348899e-001   8.56143986063e-001
107   1   6.46034692721e-001   1.03540539734e-001   9.25325846847e-001
108   1   5.81443681009e-001   3.52595200440e-001   6.08586130867e-001
109   1   5.94084219817e-001   1.23262124657e-001   7.34960449088e-001
110   1   6.92499528226e-001   4.89659235347e-001   9.79008963163e-001
111   1   9.74843761593e-001   3.12199682588e-001   5.29906860848e-001
112   1   7.89126100381e-001   1.42391661385e-001   7.71825061502e-001
113   1   7.38821380922e-001   1.23134302816e-002   6.25934535869e-001
114   1   9.55388718878e-001   1.47225171674e-001   8.84059840265e-001
115   1   5.78026833264e-001   4.50169697587e-001   8.17255548785e-001
116   1   7.78797335670e-001   3.22326133751e-001   6.01249009997e-001
117   1   6.50881028224e-001   1.75137268272e-001   5.50769071740e-001
118   1   9.25878383712e-001   4.33525972001e-001   6.79702460052e-001
119   2   8.14458311954e-001   5.66521564162e-002   9.45357945590e-001
120   2   6.76774837757e-001   2.95559410239e-001   7.56011214148e-001
121   1   3.14038342415e-002   5.33631199979e-001   5.43444510487e-001
122   1   2.85881358084e-001   9.23239344203e-001   7.76041384697e-001
123   1   4.66336859598e-001   7.79222232556e-001   7.58406900877e-001
124   1   2.49773108806e-001   7.71376458778e-001   9.01173237714e-001
125   1   3.76766359497e-001   6.07263294276e-001   5.88751589414e-001
126   2   4.07992174116e-001   8.72304844946e-001   9.06864666923e-001
127   1   1.57213389620e-001   6.01374401598e-001   8.56032249881e-001
128   1   1.46977813318e-001   9.08259323522e-001   6.32610048862e-001
129   1   8.54842578892e-003   6.12547438375e-001   7.22510503949e-001
130   1   1.87752406920e-001   9.33865615977e-001   9.97933012191e-001
131   1   4.14789622233e-001   8.59622695816e-001   5.49351478019e-001
132   1   3.42117446792e-001   6.25135959457e-001   7.85046651444e-001
133   1   1.95005837017e-001   5.70066745024e-001   6.61708062754e-001
134   1   4.24005490786e-001   6.89916055586e-001   9.53137851277e-001
135   1   9.17156914914e-002   9.32089760695e-001   8.22712206895e-001
136   1   2.77043668920e-001   7.63108270666e-001   6.57341032021e-001
137   1   9.64467717689e-002   7.21262069361e-001   5.77364318415e-001
138   1   4.40222986433e-001   6.93955628850e-003   6.83172142061e-001
139   2   3.13276838637e-001   5.32812119722e-001   9.45038615855e-001
140   2   1.20310156309e-001   7.62494752081e-001   7.61971414672e-001
141   1   5.34304573607e-001   5.16206296604e-001   5.10909011077e-001
142   1   7.66330096712e-001   9.46189198828e-001   8.11397323964e-001
143   1   9.33226724942e-001   7.86476412444e-001   7.85170916873e-001
144   1   7.61491077474e-001   6.76892479003e-001   9.91253344516e-001
145   1   8.50429434937e-001   6.01309939134e-001   6.00311196396e-001
146   2   9.30004405690e-001   9.26580405879e-001   9.00567323076e-001
147   1   6.01075098462e-001   6.37983958819e-001   8.79804761388e-001
148   1   5.89950098729e-001   8.82493863788e-001   6.41821067459e-001
149   2   5.16707859993e-001   6.03566167602e-001   7.16520565266e-001
150   1   6.78776806843e-001   8.55041460660e-001   9.65087059401e-001
151   1   9.56111623678e-001   8.61706953574e-001   6.01693182080e-001
152   1   7.74916586592e-001   6.46908624996e-001   7.79757154283e-001
153   1   6.72458988248e-001   5.27692334661e-001   6.54914822016e-001
154   1   9.30270274770e-001   6.26034851361e-001   9.03459253767e-001
155   1   5.65634804475e-001   9.48043240277e-001   8.28287233442e-001
156   1   7.75507797487e-001   8.11585566509e-001   6.64860276180e-001
157   1   5.48654717756e-001   7.07699707120e-001   5.60015908543e-001
158   1   9.35850945343e-001   1.44943940315e-002   7.28072410258e-001
159   2   8.77141543986e-001   4.68495012632e-001   9.65301846522e-001
160   2   6.54396272986e-001   7.90442461662e-001   7.96385690066e-001
0.0   0.0   0.0
1.2448000000e+001  0.0000000000e+000  0.0000000000e+000
0.0000000000e+000  1.2448000000e+001  0.0000000000e+000
0.0000000000e+000  0.0000000000e+000  1.2448000000e+001


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