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I am getting a segmentation fault error when running the following input file below. The calculation runs fine in gas phase and CPCM modes, but fails with SMD. What could be the issue? Some are saying it's a memory issue, so I tried %maxcore 16000 but it still failed the same. Using Orca 5.0.3 on Ubuntu 20.04.5 LTS.

!M062X def2-TZVP D3zero defgrid3
!OPT NUMFREQ
!printbasis largeprint printmos hirshfeld

%geom
maxiter 1500
end

%freq
Temp 273.15, 333.15 , 363.15, 393.15, 423.15
end

%cpcm 
smd true
SMDsolvent "water"
end

%PAL NPROCS 16 END

* xyz 1 1 
  O   0.56123548042902     -2.53178400059932     -0.73552177848428
  O   1.93006902944596     -0.28310610286172      1.59050637964507
  O   -2.25322066231326      1.45686409318794      0.13445019990513
  C   -0.21769263338272      0.55709527956065      0.91609610227100
  C   0.72709204009279      0.36149960694404      2.08807079322228
  C   -1.33249201356723      1.53658332136523      1.26362531485318
  H   0.32718902198399      0.91703136919167      0.05902020476516
  H   0.24119787373457     -0.26386039463382      2.82201742312457
  H   0.98488111711202      1.31667081998840      2.52520529595833
  H   -0.95239525124047      2.54023932658851      1.37855902250321
  H   -1.83891465003821      1.22219694728280      2.16577884259076
  H   0.49500664972027     -3.49038816982874     -0.70559770260021
  H   2.52091618372824     -0.56377991082213      2.30117387184596
  H   -3.10743587049396      1.86833711484756      0.32491409874615
  H   1.64139278663855     -1.61588190212634     -1.01370250633890
  O   2.21465736765956     -0.76050990970803     -0.92717391857581
  H   2.30097830900400     -0.52564652584115      0.03407985604545
  H   1.95124369291577      0.05779163986123     -1.54103539946122
  O   -0.84082041570016     -0.71916347981864      0.61744950965258
  H   -1.67352602367103     -0.54487239771055      0.15131513724536
  H   -0.04531052175705     -2.05927417451677     -0.12534235471864
  O   1.43129577781953      1.19176824162515     -2.14587937470171
  H   0.44606576533647      1.31941944151051     -2.30645843699483
  H   1.97799395881196      1.86289813187552     -2.56630173929171
  O   -1.07534965367720      1.50936682810338     -2.33335072150496
  H   -1.64026589872463      1.46514297994161     -3.11198989801639
  H   -1.58918278886678      1.57839449659288     -1.50538620368552
*

Error output:

mpirun noticed that process rank 0 with PID 383161 on node inst-2 exited on signal 11 (Segmentation fault).

Output file failure point:

 ---------------------------------
          TRAH Step control 
 ---------------------------------
  predicted energy change = -0.019712
  actual energy  change   = 0.009209
  energy change ratio     = -0.467177
  old trust radius        = 0.576000
  new trust radius        = 0.403200
  reject step?            =  1
    4       -640.372663418982     4.795431e-02                     0.403 (TRAH MAcro)  Yes
    5       -640.372663418982     1.647962e-01                     0.403 (TRAH MAcro)   No
    5     dE    -8.684424e-04     1.735400e-01    -1.7367e-03      0.011 (TRAH MIcro)
    5     dE    -1.869723e-03     8.757554e-02    -3.7322e-03      0.044 (TRAH MIcro)
    5     dE    -5.442865e-03     2.638698e-01    -9.8867e-03      0.318 (TRAH MIcro)
    5     dE    -1.078388e-02     1.289838e-01    -8.3960e-02      0.377 (TRAH MIcro)
    5     dE    -1.233165e-02     6.082106e-02    -9.0467e-02      0.403 (TRAH MIcro)
    5     dE    -1.248328e-02     1.749079e-02    -9.2408e-02      0.403 (TRAH MIcro)
    5     dE    -1.250561e-02     7.965080e-03    -9.2741e-02      0.403 (TRAH MIcro)
    6       -640.373819937145     1.765091e-01                     0.282 (TRAH MAcro)   No
    6     dE    -1.296129e-03     1.959269e-01    -2.5917e-03      0.015 (TRAH MIcro)
    6     dE    -2.948125e-03     6.172675e-02    -5.8766e-03      0.058 (TRAH MIcro)
    6     dE    -3.158307e-03     2.368722e-02    -6.2843e-03      0.072 (TRAH MIcro)
    6     dE    -3.223818e-03     1.453900e-02    -6.4061e-03      0.081 (TRAH MIcro)
    6     dE    -3.240199e-03     8.753892e-03    -6.4358e-03      0.083 (TRAH MIcro)
    7       -640.377178455884     1.523546e-02                     0.339 (TRAH MAcro)   No
    7     dE    -3.786997e-06     3.076744e-02    -7.5740e-06      0.000 (TRAH MIcro)
    7     dE    -4.542041e-05     2.321384e-02    -9.0828e-05      0.012 (TRAH MIcro)
    7     dE    -7.816377e-05     1.880261e-02    -1.5622e-04      0.026 (TRAH MIcro)
    7     dE    -1.051186e-04     8.255461e-03    -2.0988e-04      0.041 (TRAH MIcro)
    7     dE    -1.118196e-04     7.299191e-03    -2.2316e-04      0.046 (TRAH MIcro)
    7     dE    -1.173708e-04     4.963343e-03    -2.3415e-04      0.050 (TRAH MIcro)
    7     dE    -1.197205e-04     4.089835e-03    -2.3879e-04      0.052 (TRAH MIcro)
    7     dE    -1.211130e-04     3.257178e-03    -2.4154e-04      0.053 (TRAH MIcro)
    7     dE    -1.226483e-04     3.418158e-03    -2.4455e-04      0.055 (TRAH MIcro)
    7     dE    -1.236563e-04     1.912360e-03    -2.4651e-04      0.057 (TRAH MIcro)
    7     dE    -1.239379e-04     9.480742e-04    -2.4706e-04      0.057 (TRAH MIcro)
    8       -640.377312118078     4.769246e-03                     0.406 (TRAH MAcro)   No
    8     dE    -7.967881e-07     9.492192e-03    -1.5936e-06      0.000 (TRAH MIcro)
    8     dE    -5.006794e-06     6.888137e-03    -1.0013e-05      0.004 (TRAH MIcro)
    8     dE    -7.302312e-06     4.464372e-03    -1.4604e-05      0.008 (TRAH MIcro)
    8     dE    -1.089891e-05     3.565172e-03    -2.1792e-05      0.016 (TRAH MIcro)
    8     dE    -1.192319e-05     2.503452e-03    -2.3838e-05      0.018 (TRAH MIcro)
    8     dE    -1.227765e-05     1.031000e-03    -2.4546e-05      0.019 (TRAH MIcro)
    8     dE    -1.235692e-05     7.599059e-04    -2.4704e-05      0.020 (TRAH MIcro)
    8     dE    -1.237956e-05     2.413903e-04    -2.4749e-05      0.020 (TRAH MIcro)
    9       -640.377325053764     8.112221e-04                           (NR   MAcro)
    9     dE    -5.386299e-08     4.311383e-04                           (NR   MIcro)
    9     dE    -7.910103e-08     2.964767e-04                           (NR   MIcro)
    9     dE    -1.060532e-07     4.642198e-04                           (NR   MIcro)
    9     dE    -1.305736e-07     3.815819e-04                           (NR   MIcro)
    9     dE    -1.446361e-07     2.118122e-04                           (NR   MIcro)
    9     dE    -1.489166e-07     1.121944e-04                           (NR   MIcro)
    9     dE    -1.497421e-07     5.199726e-05                           (NR   MIcro)
    9     dE    -1.499570e-07     2.825067e-05                           (NR   MIcro)
    9     dE    -1.500089e-07     1.219930e-05                           (NR   MIcro)
    9     dE    -1.500233e-07     7.718047e-06                           (NR   MIcro)
    9     dE    -1.500285e-07     4.890385e-06                           (NR   MIcro)
   10       -640.377325200271     4.503103e-05                           (NR   MAcro)
   10     dE    -9.903235e-11     1.045308e-05                           (NR   MIcro)
   10     dE    -1.064703e-10     6.444989e-06                           (NR   MIcro)
   10     dE    -1.109526e-10     5.282577e-06                           (NR   MIcro)
   10     dE    -1.135574e-10     4.577945e-06                           (NR   MIcro)
   10     dE    -1.164713e-10     4.333322e-06                           (NR   MIcro)
   10     dE    -1.184555e-10     3.584652e-06                           (NR   MIcro)
   10     dE    -1.193948e-10     1.858025e-06                           (NR   MIcro)
   10     dE    -1.196783e-10     9.214222e-07                           (NR   MIcro)
   11       -640.377325200540     1.652427e-06                           (NR   MAcro)

               *****************************************************
               *                     SUCCESS                       *
               *           SCF CONVERGED AFTER 109 CYCLES          *
               *****************************************************

Old exchange energy                            =    -43.661155305 Eh
New exchange energy                            =    -43.661170754 Eh
Exchange energy change after final integration =     -0.000015450 Eh
Total energy after final integration           =   -640.377340650 Eh
Final COS-X integration done in                =     6.090 sec

ORCA finished by error termination in SCF
Calling Command: mpirun -np 16 --use-hwthread-cpus /opt/orca503/orca_scf_mpi 2_mag_h_4_h2o.gbw b 2_mag_h_4_h2o 
Check for SCF-logfiles
[file orca_main/maingopt.cpp, line 1229]: ORCA finished with an error in the energy calculation
Improve this question
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12
  • 1
    $\begingroup$ Most likely reason is a bug in the code. Other reasonable possibilities are lack of memory, or bugs in a library or the compiler. It's difficult to say more with what is here. Can you reproduce the problem on a different computational system? $\endgroup$
    – Ian Bush
    Jan 27 at 10:42
  • $\begingroup$ After which part of the calculation it throws the error? $\endgroup$
    – Andrea Pellegrini
    Jan 27 at 11:50
  • $\begingroup$ @AndreaPellegrini Just added in the output termination point. Seems it fails after successful SCF convergence $\endgroup$
    – learner254
    Jan 27 at 13:54
  • 4
    $\begingroup$ Please report this problem to the ORCA forum (orcaforum.kofo.mpg.de/viewforum.php?f=11), so that the developers responsible for this part of code may have a look. A part of the SMD code is written in Fortran despite the bulk of ORCA is written in C++, so some hardware/operating system compatibility issues may have an impact on SMD calculations even though other calculations run fine. $\endgroup$
    – wzkchem5
    Jan 27 at 15:20
  • 1
    $\begingroup$ Signal 11 means that you tried to access an unassigned memory location. Are you able to try this with more RAM available to each MPI process, or with a debugger like GDB? $\endgroup$
    – Nike Dattani
    Jan 27 at 17:45

1 Answer 1

Reset to default
1
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This workaround solved the problem for the OP.

If someone would like to write an answer, I can delete this Community Wiki answer (you can just ask me in a comment on this answer, or click "flag" and "In need of moderator intervention" and explain yourself).

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