TURBOMOLE Users Forum

TURBOMOLE Modules => Jobex: Structure Optimization and Molecular Dynamics => Topic started by: martijn on November 21, 2021, 10:40:19 PM

Title: ERROR in convgrep step
Post by: martijn on November 21, 2021, 10:40:19 PM
Hi,

I'm puzzled about the following error that I seem to get when optimising several structures with DFT (B3LYP+D4/def2-SVP) using Turbomole 7.5:

ERROR in convgrep step
  Please look at the output file job.XX


The step at which this error happens varies but when I look at the output in the job.XX file there is nothing to suggest a problem.

For example, in the latest case the content of GEO_OPT_FAILED is:

ERROR in convgrep step
  Please look at the output file job.36


But the ouput of job.36 looks perfectly fine, see below. What could be the problem?


 ENERGY CONVERGED !

 Evaluating v_xc on big grid

                                              current damping :  0.500
 ITERATION  ENERGY          1e-ENERGY        2e-ENERGY     NORM[dD(SAO)]  TOL
  16  -20787.860251351    -239372.72073     114281.39337    0.233D-04 0.288D-12
                            Exc = -1383.335914200883     N = 1656.0014272
          max. resid. norm for Fia-block=  3.546D-07 for orbital    437a
          max. resid. fock norm         =  2.911D-06 for orbital   2204a

 convergence criteria satisfied after    16 iterations


                  ------------------------------------------
                 |  total energy      = -20787.86025135066  |
                  ------------------------------------------
                 :  kinetic energy    =  17416.93535638127  :
                 :  potential energy  = -38204.79560773192  :
                 :  virial theorem    =      1.83784166075  :
                 :  wavefunction norm =      1.00000000000  :
                  ..........................................


 orbitals $scfmo  will be written to file mos

    irrep                824a        825a        826a        827a        828a
 eigenvalues H         -0.13443    -0.13092    -0.13022    -0.12941    -0.12792
            eV          -3.6581     -3.5627     -3.5435     -3.5215     -3.4809
 occupation              2.0000      2.0000      2.0000      2.0000      2.0000

    irrep                829a        830a        831a        832a        833a
 eigenvalues H         -0.01635    -0.01167    -0.00913    -0.00790     0.01343
            eV          -0.4450     -0.3176     -0.2485     -0.2149      0.3654




 ==============================================================================
                           electrostatic moments
 ==============================================================================
                                                                                 
 reference point for electrostatic moments:    0.00000   0.00000   0.00000


              nuc           elec       ->  total
 ------------------------------------------------------------------------------
                          charge
 ------------------------------------------------------------------------------
        1656.000000   -1656.000000       0.000000

 ------------------------------------------------------------------------------
                       dipole moment
 ------------------------------------------------------------------------------
   x      71.961938     -72.474164      -0.512227
   y     -96.212081      96.203394      -0.008687
   z     430.460031    -429.467997       0.992034

   | dipole moment | =     1.1165 a.u. =     2.8379 debye

 ------------------------------------------------------------------------------
                     quadrupole moment
 ------------------------------------------------------------------------------
  xx   71479.731007  -72433.678759    -953.947752
  yy   81223.153093  -82115.009033    -891.855940
  zz   74810.901043  -75753.353214    -942.452171
  xy     809.890976    -814.596233      -4.705256
  xz    -997.397877    1001.165140       3.767263
  yz    -471.541140     467.409968      -4.131172

     1/3  trace=    -929.418621
     anisotropy=      58.599957

 ==============================================================================

HOMO-LUMO Separation
 HOMO         :   -0.12792122 H =     -3.48092 eV
 LUMO         :   -0.01635175 H =     -0.44495 eV
 HOMO-LUMO gap:    0.11156946 H =     +3.03596 eV

 ==============================================================================

    dscf profiling
  --------------------------------------------------------------------
             module   cpu total (s)       %  wall total (s)       %

          dscf.total          8408.2  100.00          7662.1  100.00
        dscf.prepare            23.2    0.28            23.2    0.30
      prepare.oneint             8.1    0.10             8.1    0.11
     prepare.moinput             4.8    0.06             4.8    0.06
     moinput_orthmos             9.6    0.11             9.6    0.12
            dscf.scf          8383.4   99.71          7637.3   99.68
             scf.pre             0.0    0.00             0.0    0.00
        scf.makedmat            19.6    0.23            19.6    0.26
          scf.shloop          6887.9   81.92          6886.2   89.87
          shloop_omp          6887.6   81.92          6885.9   89.87
          scf.symcar             3.5    0.04             3.5    0.05
        scf.makefock             3.9    0.05             6.2    0.08
          scf.energy             0.2    0.00             0.2    0.00
             scf.dft           556.4    6.62           556.4    7.26
        dft_grid_con            18.8    0.22            18.8    0.25
          scf.newerg             0.0    0.00             0.0    0.00
          scf.newcnv           263.0    3.13            22.5    0.29
           scf.fdiag           489.8    5.83            40.9    0.53
         diag_tritrn           164.5    1.96            13.7    0.18
          diag_rdiag           320.8    3.82            26.7    0.35
          scf.modump            86.9    1.03            65.5    0.85
           ortho_all            54.0    0.64            19.1    0.25
     scf_loop_mkdmat             0.0    0.00             0.0    0.00
            scf.post             6.8    0.08             4.8    0.06
        dscf.postscf             1.6    0.02             1.6    0.02



    ------------------------------------------------------------------------
         total  cpu-time :  2 hours 20 minutes and  8 seconds
         total wall-time :  2 hours  7 minutes and 43 seconds
    ------------------------------------------------------------------------

   ****  dscf : all done  ****



    2021-11-20 20:06:47.365

Title: Re: ERROR in convgrep step
Post by: uwe on November 23, 2021, 04:04:17 PM
Hello,

this is Linux, right?

Do you have the error output of the jobex call available?

It seems that the convgrep script did not run correctly. This is a simple shell script that checks the content of the file "not.converged". If such a case happens again, please try to run on the shell:

convgrep
echo $?

and post it here. Either the file not.converged is not present or cannot be opened by convgrep. Or it is a problem with I/O if you work e.g. on a slow network disk which has connection problems...

Title: Re: ERROR in convgrep step
Post by: martijn on November 23, 2021, 11:44:57 PM
Thanks Uwe. This is what it says in the *.e file:

/opt/turbomole/7.5/scripts/jobex: 146: /opt/turbomole/7.5/scripts/jobex: /opt/turbomole/7.5/scripts/actual: Permission denied
/opt/turbomole/7.5/scripts/jobex: 941: /opt/turbomole/7.5/scripts/jobex: /opt/turbomole/7.5/scripts/convgrep: Permission denied


The not.converged file is there as normal.

I guess based on what you said this must have been some sort of hopefully temporary file system glitch.