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Parallel hessian calculation with gfnff fails #1111

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rasmusslothlundkvist opened this issue Oct 1, 2024 · 0 comments
Open

Parallel hessian calculation with gfnff fails #1111

rasmusslothlundkvist opened this issue Oct 1, 2024 · 0 comments
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@Thomas3R
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driver: hessian Related to the numerical differentation driver method: GFN-FF Related to the GFN-FF method unconfirmed This report has not yet been confirmed by the developers

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@rasmusslothlundkvist
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Describe the bug
Calculating the hessian using multiple cpus and gfnff results in an error.

To Reproduce
Steps to reproduce the behaviour:

  1. happens with options --hess, --gfnff and --parallel >1.
  2. run xtb molecule.xyz --hess --parallel 2 --gfnff
Input geometry, 'molecule.xyz' (It fails for all input geometries that I have tried): 
11

C       -0.180226841      0.360945118     -1.120304970
C       -0.180226841      1.559292118     -0.407860970
C       -0.180226841      1.503191118      0.986935030
N       -0.180226841      0.360945118      1.29018350
C       -0.180226841     -0.781300882      0.986935030
C       -0.180226841     -0.837401882     -0.407860970
H       -0.180226841      0.360945118     -2.206546970
H       -0.180226841      2.517950118     -0.917077970
H       -0.180226841      2.421289118      1.572099030
H       -0.180226841     -1.699398882      1.572099030
H       -0.180226841     -1.796059882     -0.917077970
Output: 
      -----------------------------------------------------------      
     |                   =====================                   |     
     |                           x T B                           |     
     |                   =====================                   |     
     |                         S. Grimme                         |     
     |          Mulliken Center for Theoretical Chemistry        |     
     |                    University of Bonn                     |     
      -----------------------------------------------------------      

   * xtb version 6.7.0 (08769fc) compiled by 'albert@albert-system' on 2024-03-04

   xtb is free software: you can redistribute it and/or modify it under
   the terms of the GNU Lesser General Public License as published by
   the Free Software Foundation, either version 3 of the License, or
   (at your option) any later version.
   
   xtb is distributed in the hope that it will be useful,
   but WITHOUT ANY WARRANTY; without even the implied warranty of
   MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
   GNU Lesser General Public License for more details.
   
   Cite this work as:
   * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht,
     J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11,
     e01493. DOI: 10.1002/wcms.1493
   
   for GFN2-xTB:
   * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019,
     15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176
   for GFN1-xTB:
   * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017,
     13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118
   for GFN0-xTB:
   * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint.
     DOI: 10.26434/chemrxiv.8326202.v1
   for GFN-FF:
   * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673.
     DOI: 10.1002/anie.202004239
   
   for ALPB and GBSA implicit solvation:
   * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput.,
     2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471
   
   for ddCOSMO and CPCM-X implicit solvation:
   * M. Stahn, S. Ehlert, S. Grimme, J. Phys. Chem. A,
     2023, XX, XXXX-XXXX. DOI: 10.1021/acs.jpca.3c04382
   
   for DFT-D4:
   * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017,
     147, 034112. DOI: 10.1063/1.4993215
   * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher,
     C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122.
     DOI: 10.1063/1.5090222
   * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys.
     2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A
   
   for sTDA-xTB:
   * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103.
     DOI: 10.1063/1.4959605
   
   in the mass-spec context:
   * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879.
     DOI: 10.1039/c7sc00601b
   * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133.
     DOI: 10.1021/acsomega.9b02011
   
   for metadynamics refer to:
   * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862
     DOI: 10.1021/acs.jctc.9b00143
   
   for SPH calculations refer to:
   * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714
     DOI: 10.1021/acs.jctc.0c01306
   
   for ONIOM refer to:
   * C. Plett, A. Katbashev, S. Ehlert, S. Grimme, M. Bursch,
     Phys. Chem. Chem. Phys., 2023, 25, 17860-17868. DOI: 10.1039/D3CP02178E
   
   for DIPRO refer to:
   * J. Kohn, N. Gildemeister, S. Grimme, D. Fazzi, A. Hansen,
     J. Chem. Phys., 2023, just accepted.
   
   for PTB refer to:
   * S. Grimme, M. Mueller, A. Hansen, J. Chem. Phys., 2023, 158, 124111.
     DOI: 10.1063/5.0137838
   
   with help from (in alphabetical order)
   P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher
   M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer
   A. Katbashev, J. Kohn, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller,
   F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar,
   J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk,
   J. Stückrath, T. Rose, and J. Unsleber
   
 * started run on 2024/10/01 at 15:18:35.192     
   ID    Z sym.   atoms
    1    6 C      1-3, 5, 6
    2    7 N      4
    3    1 H      7-11

           -------------------------------------------------
          |                Calculation Setup                |
           -------------------------------------------------

          program call               : xtb molecule.xyz --hess --parallel 2 --gfnff
          coordinate file            : molecule.xyz
          omp threads                :                     2

          GFN-FF topology read from file successfully!
           ------------------------------------------------- 
          |                   G F N - F F                   |
          |          A general generic force-field          |
          |                  Version 1.0.3                  | 
           ------------------------------------------------- 
          Number of HB bonds (bound hydrogen)     360
          Number of HB bonds (unbound hydrogen)   90
          Number of XB bonds                      0

 E+G (total)                   0 d,  0 h,  0 min,  0.004 sec
 distance/D3 list               ...        0 min,  0.000 sec (  0.099%)
 non bonded repulsion           ...        0 min,  0.000 sec (  2.402%)
 dCN                            ...        0 min,  0.000 sec (  0.736%)
 EEQ energy and q               ...        0 min,  0.003 sec ( 78.057%)
 D3                             ...        0 min,  0.000 sec (  5.196%)
 EEQ gradient                   ...        0 min,  0.000 sec (  0.830%)
 bonds                          ...        0 min,  0.000 sec (  2.625%)
 bend and torsion               ...        0 min,  0.000 sec (  1.987%)
 bonded ATM                     ...        0 min,  0.000 sec (  1.765%)
 HB/XB (incl list setup)        ...        0 min,  0.000 sec (  4.974%)

         :::::::::::::::::::::::::::::::::::::::::::::::::::::
         ::                     SUMMARY                     ::
         :::::::::::::::::::::::::::::::::::::::::::::::::::::
         :: total energy              -2.116744646571 Eh    ::
         :: gradient norm              0.407900126414 Eh/a0 ::
         ::.................................................::
         :: bond energy               -2.357355661148 Eh    ::
         :: angle energy               0.069235486632 Eh    ::
         :: torsion energy             0.000000000000 Eh    ::
         :: repulsion energy           0.198629943410 Eh    ::
         :: electrostat energy        -0.013355331035 Eh    ::
         :: dispersion energy         -0.005613888783 Eh    ::
         :: HB energy                  0.000000000000 Eh    ::
         :: XB energy                  0.000000000000 Eh    ::
         :: bonded atm energy         -0.008285195647 Eh    ::
         :: external energy            0.000000000000 Eh    ::
         :: add. restraining           0.000000000000 Eh    ::
         :: total charge              -0.000000000000 e     ::
         :::::::::::::::::::::::::::::::::::::::::::::::::::::

           ------------------------------------------------- 
          |                Numerical Hessian                |
           ------------------------------------------------- 
step length          :   0.00500
SCC accuracy         :   0.30000
Hessian scale factor :   1.00000
frozen atoms in %    :   0.00000    0
RMS gradient         :   0.40790 !! INCOMPLETELY OPTIMIZED GEOMETRY !!
estimated CPU  time      0.00 min
estimated wall time      0.00 min
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image              PC                Routine            Line        Source             
xtb                000000000046E52A  Unknown               Unknown  Unknown
xtb                0000000002CF6140  Unknown               Unknown  Unknown
xtb                0000000000697415  xtb_gfnff_neighbo         568  neighbor.f90
xtb                00000000005AFF89  xtb_gfnff_eg_mp_a        2283  gfnff_eg.f90
xtb                000000000058FDFB  xtb_gfnff_eg_mp_g         816  gfnff_eg.f90
xtb                0000000002C1F713  Unknown               Unknown  Unknown
xtb                0000000002BD9340  Unknown               Unknown  Unknown
xtb                0000000002BA5F08  Unknown               Unknown  Unknown
xtb                000000000058C55C  xtb_gfnff_eg_mp_g         765  gfnff_eg.f90
xtb                000000000057D768  xtb_gfnff_calcula         246  calculator.f90
xtb                00000000008A3C12  xtb_type_calculat         175  calculator.f90
xtb                0000000002C1F713  Unknown               Unknown  Unknown
xtb                0000000002BD8CFE  Unknown               Unknown  Unknown
xtb                0000000002BD7D92  Unknown               Unknown  Unknown
xtb                0000000002C202F0  Unknown               Unknown  Unknown
xtb                0000000002D19E7B  Unknown               Unknown  Unknown
xtb                0000000002DBDA20  Unknown               Unknown  Unknown

Expected behaviour
A calculation of the total free energy like the command xtb molecule.xyz --hess --parallel 1 --gfnff produces:

Succesful output with one core: 
      -----------------------------------------------------------      
     |                   =====================                   |     
     |                           x T B                           |     
     |                   =====================                   |     
     |                         S. Grimme                         |     
     |          Mulliken Center for Theoretical Chemistry        |     
     |                    University of Bonn                     |     
      -----------------------------------------------------------      

   * xtb version 6.7.0 (08769fc) compiled by 'albert@albert-system' on 2024-03-04

   xtb is free software: you can redistribute it and/or modify it under
   the terms of the GNU Lesser General Public License as published by
   the Free Software Foundation, either version 3 of the License, or
   (at your option) any later version.
   
   xtb is distributed in the hope that it will be useful,
   but WITHOUT ANY WARRANTY; without even the implied warranty of
   MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
   GNU Lesser General Public License for more details.
   
   Cite this work as:
   * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht,
     J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11,
     e01493. DOI: 10.1002/wcms.1493
   
   for GFN2-xTB:
   * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019,
     15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176
   for GFN1-xTB:
   * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017,
     13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118
   for GFN0-xTB:
   * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint.
     DOI: 10.26434/chemrxiv.8326202.v1
   for GFN-FF:
   * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673.
     DOI: 10.1002/anie.202004239
   
   for ALPB and GBSA implicit solvation:
   * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput.,
     2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471
   
   for ddCOSMO and CPCM-X implicit solvation:
   * M. Stahn, S. Ehlert, S. Grimme, J. Phys. Chem. A,
     2023, XX, XXXX-XXXX. DOI: 10.1021/acs.jpca.3c04382
   
   for DFT-D4:
   * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017,
     147, 034112. DOI: 10.1063/1.4993215
   * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher,
     C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122.
     DOI: 10.1063/1.5090222
   * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys.
     2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A
   
   for sTDA-xTB:
   * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103.
     DOI: 10.1063/1.4959605
   
   in the mass-spec context:
   * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879.
     DOI: 10.1039/c7sc00601b
   * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133.
     DOI: 10.1021/acsomega.9b02011
   
   for metadynamics refer to:
   * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862
     DOI: 10.1021/acs.jctc.9b00143
   
   for SPH calculations refer to:
   * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714
     DOI: 10.1021/acs.jctc.0c01306
   
   for ONIOM refer to:
   * C. Plett, A. Katbashev, S. Ehlert, S. Grimme, M. Bursch,
     Phys. Chem. Chem. Phys., 2023, 25, 17860-17868. DOI: 10.1039/D3CP02178E
   
   for DIPRO refer to:
   * J. Kohn, N. Gildemeister, S. Grimme, D. Fazzi, A. Hansen,
     J. Chem. Phys., 2023, just accepted.
   
   for PTB refer to:
   * S. Grimme, M. Mueller, A. Hansen, J. Chem. Phys., 2023, 158, 124111.
     DOI: 10.1063/5.0137838
   
   with help from (in alphabetical order)
   P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher
   M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer
   A. Katbashev, J. Kohn, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller,
   F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar,
   J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk,
   J. Stückrath, T. Rose, and J. Unsleber
   
 * started run on 2024/10/01 at 15:20:36.162     
   ID    Z sym.   atoms
    1    6 C      1-3, 5, 6
    2    7 N      4
    3    1 H      7-11

           -------------------------------------------------
          |                Calculation Setup                |
           -------------------------------------------------

          program call               : xtb molecule.xyz --hess --parallel 1 --gfnff
          coordinate file            : molecule.xyz
          omp threads                :                     1

          GFN-FF topology read from file successfully!
           ------------------------------------------------- 
          |                   G F N - F F                   |
          |          A general generic force-field          |
          |                  Version 1.0.3                  | 
           ------------------------------------------------- 
          Number of HB bonds (bound hydrogen)     360
          Number of HB bonds (unbound hydrogen)   90
          Number of XB bonds                      0

 E+G (total)                   0 d,  0 h,  0 min,  0.004 sec
 distance/D3 list               ...        0 min,  0.000 sec (  0.093%)
 non bonded repulsion           ...        0 min,  0.000 sec (  0.611%)
 dCN                            ...        0 min,  0.000 sec (  0.733%)
 EEQ energy and q               ...        0 min,  0.004 sec ( 87.526%)
 D3                             ...        0 min,  0.000 sec (  1.880%)
 EEQ gradient                   ...        0 min,  0.000 sec (  0.343%)
 bonds                          ...        0 min,  0.000 sec (  1.246%)
 bend and torsion               ...        0 min,  0.000 sec (  1.199%)
 bonded ATM                     ...        0 min,  0.000 sec (  0.559%)
 HB/XB (incl list setup)        ...        0 min,  0.000 sec (  4.371%)

         :::::::::::::::::::::::::::::::::::::::::::::::::::::
         ::                     SUMMARY                     ::
         :::::::::::::::::::::::::::::::::::::::::::::::::::::
         :: total energy              -2.116744646571 Eh    ::
         :: gradient norm              0.407900126414 Eh/a0 ::
         ::.................................................::
         :: bond energy               -2.357355661148 Eh    ::
         :: angle energy               0.069235486632 Eh    ::
         :: torsion energy             0.000000000000 Eh    ::
         :: repulsion energy           0.198629943410 Eh    ::
         :: electrostat energy        -0.013355331035 Eh    ::
         :: dispersion energy         -0.005613888783 Eh    ::
         :: HB energy                  0.000000000000 Eh    ::
         :: XB energy                  0.000000000000 Eh    ::
         :: bonded atm energy         -0.008285195647 Eh    ::
         :: external energy            0.000000000000 Eh    ::
         :: add. restraining           0.000000000000 Eh    ::
         :: total charge              -0.000000000000 e     ::
         :::::::::::::::::::::::::::::::::::::::::::::::::::::

           ------------------------------------------------- 
          |                Numerical Hessian                |
           ------------------------------------------------- 
step length          :   0.00500
SCC accuracy         :   0.30000
Hessian scale factor :   1.00000
frozen atoms in %    :   0.00000    0
RMS gradient         :   0.40790 !! INCOMPLETELY OPTIMIZED GEOMETRY !!
estimated CPU  time      0.00 min
estimated wall time      0.00 min

writing file <hessian>.

 projected vibrational frequencies (cm⁻¹)
eigval :       -0.00    -0.00    -0.00     0.00     0.00     0.00
eigval :     -207.89  -205.25    54.05   427.75   536.37   596.29
eigval :      617.32   753.59   756.78   791.65   823.05   967.34
eigval :     1027.37  1091.89  1110.77  1175.18  1178.98  1447.46
eigval :     1515.14  1560.61  1648.28  2102.19  3079.88  3089.50
eigval :     3122.21  3129.11  3129.30
           -------------------------------------------------
          |                Property Printout                |
           -------------------------------------------------

molecular dipole:
                 x           y           z       tot (Debye)
 q only:       -0.000      -0.000      -0.398       1.012
           -------------------------------------------------
          |               Frequency Printout                |
           -------------------------------------------------
 projected vibrational frequencies (cm⁻¹)
eigval :       -0.00    -0.00    -0.00     0.00     0.00     0.00
eigval :     -207.89  -205.25    54.05   427.75   536.37   596.29
eigval :      617.32   753.59   756.78   791.65   823.05   967.34
eigval :     1027.37  1091.89  1110.77  1175.18  1178.98  1447.46
eigval :     1515.14  1560.61  1648.28  2102.19  3079.88  3089.50
eigval :     3122.21  3129.11  3129.30
 reduced masses (amu)
   1: 11.06   2:  9.90   3: 11.61   4: 10.52   5: 10.90   6: 11.37   7: 10.16   8: 12.70
   9:  6.69  10:  5.45  11:  3.51  12: 11.14  13:  3.85  14:  4.25  15:  5.01  16: 11.09
  17:  8.26  18:  4.98  19:  3.85  20:  3.38  21:  4.90  22:  2.53  23:  9.34  24:  8.01
  25:  9.01  26: 10.19  27: 11.10  28: 12.67  29:  1.98  30:  2.12  31:  1.95  32:  1.93
  33:  1.92
 IR intensities (km·mol⁻¹)
   1:  0.13   2:  0.06   3:  0.14   4:  0.26   5:  0.13   6:  0.14   7:  0.69   8:  8.45
   9:  0.00  10:  0.00  11:  6.25  12:  0.00  13:  1.51  14:  0.00  15:  3.68  16:  1.63
  17:  2.40  18:  0.76  19:  0.00  20:  0.82  21:  0.44  22:  0.12  23:  8.90  24:  0.32
  25:  0.11  26:  0.02  27:  0.04  28:  0.16  29:  1.05  30:  3.01  31:  0.13  32:  0.19
  33:  0.06
 Raman intensities (Ä⁴*amu⁻¹)
   1:  0.00   2:  0.00   3:  0.00   4:  0.00   5:  0.00   6:  0.00   7:  0.00   8:  0.00
   9:  0.00  10:  0.00  11:  0.00  12:  0.00  13:  0.00  14:  0.00  15:  0.00  16:  0.00
  17:  0.00  18:  0.00  19:  0.00  20:  0.00  21:  0.00  22:  0.00  23:  0.00  24:  0.00
  25:  0.00  26:  0.00  27:  0.00  28:  0.00  29:  0.00  30:  0.00  31:  0.00  32:  0.00
  33:  0.00
 output can be read by thermo (or use thermo option).
 writing <g98.out> molden fake output.
 recommended (thermochemical) frequency scaling factor: 1.0
           -------------------------------------------------
          |             Thermodynamic Functions             |
           -------------------------------------------------

Molecule has the following symmetry elements: (C2) 2*(sigma) 
It seems to be the C2v point group
c2v symmetry found (for desy threshold:  0.10E+00) used in thermo

          ...................................................
          :                      SETUP                      :
          :.................................................:
          :  # frequencies                          25      :
          :  # imaginary freq.                       2      :
          :  linear?                             false      :
          :  only rotor calc.                    false      :
          :  symmetry                              c2v      :
          :  rotational number                       2      :
          :  scaling factor                  1.0300000      :
          :  rotor cutoff                   50.0000000 cm⁻¹ :
          :  imag. cutoff                  -20.0000000 cm⁻¹ :
          :.................................................:

    mode    ω/cm⁻¹     T·S(HO)/kcal·mol⁻¹    T·S(FR)/kcal·mol⁻¹   T·S(vib)
   ------------------------------------------------------------------------
       1     55.67    -1.37300 ( 60.58%)    -1.02387 ( 39.42%)    -1.23537
   ------------------------------------------------------------------------

   temp. (K)  partition function   enthalpy   heat capacity  entropy
                                   cal/mol     cal/K/mol   cal/K/mol   J/K/mol
 298.15  VIB   6.42                 1282.168     10.469      7.535
         ROT  0.376E+05              888.752      2.981     23.914
         INT  0.241E+06             2170.920     13.450     31.450
         TR   0.681E+27             1481.254      4.968     39.001
         TOT                        3652.1741    18.4185    70.4509   294.7668

       T/K    H(0)-H(T)+PV         H(T)/Eh          T*S/Eh         G(T)/Eh
   ------------------------------------------------------------------------
    298.15    0.582011E-02    0.896658E-01    0.334735E-01    0.561923E-01
   ------------------------------------------------------------------------

         :::::::::::::::::::::::::::::::::::::::::::::::::::::
         ::                  THERMODYNAMIC                  ::
         :::::::::::::::::::::::::::::::::::::::::::::::::::::
         :: total free energy          -2.060552334764 Eh   ::
         ::.................................................::
         :: total energy               -2.116744646571 Eh   ::
         :: zero point energy           0.083845719477 Eh   ::
         :: G(RRHO) w/o ZPVE           -0.027653407669 Eh   ::
         :: G(RRHO) contrib.            0.056192311807 Eh   ::
         :::::::::::::::::::::::::::::::::::::::::::::::::::::
imag cut-off (cm-1) :    5.00
 found            2  significant imaginary frequencies
 writing imag mode distorted coords to xtbhess.xyz
 for further optimization.

           -------------------------------------------------
          | TOTAL ENERGY               -2.116744646571 Eh   |
          | TOTAL ENTHALPY             -2.027078817232 Eh   |
          | TOTAL FREE ENERGY          -2.060552334764 Eh   |
          | GRADIENT NORM               0.407900126414 Eh/α |
           -------------------------------------------------
########################################################################
[WARNING] Runtime exception occurred
-1- hessian_numhess: Hessian on incompletely optimized geometry!
########################################################################

------------------------------------------------------------------------
 * finished run on 2024/10/01 at 15:20:36.185     
------------------------------------------------------------------------
 total:
 * wall-time:     0 d,  0 h,  0 min,  0.022 sec
 *  cpu-time:     0 d,  0 h,  0 min,  0.020 sec
 * ratio c/w:     0.925 speedup
 SCF:
 * wall-time:     0 d,  0 h,  0 min,  0.005 sec
 *  cpu-time:     0 d,  0 h,  0 min,  0.003 sec
 * ratio c/w:     0.717 speedup
 analytical hessian:
 * wall-time:     0 d,  0 h,  0 min,  0.012 sec
 *  cpu-time:     0 d,  0 h,  0 min,  0.011 sec
 * ratio c/w:     0.992 speedup

normal termination of xtb

Additional context
This error arises with version 6.7.0. Newer versions also fail, but even earlier. Version 6.6.0 performs the calculation without problems.
@rasmusslothlundkvist rasmusslothlundkvist added the unconfirmed This report has not yet been confirmed by the developers label Oct 1, 2024
@marvinfriede marvinfriede added method: GFN-FF Related to the GFN-FF method driver: hessian Related to the numerical differentation driver labels Feb 5, 2025
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driver: hessian Related to the numerical differentation driver method: GFN-FF Related to the GFN-FF method unconfirmed This report has not yet been confirmed by the developers
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