(Solved) NMR: hnd rysnod: root not found


Clicked A Few Times
With this input
start job
memory total 20000 mb
geometry units angstroms
Al        -1.01009387       -0.44406184       -0.09117064
Cl        -1.96098093       -0.48502796        1.77032061
Cl        -2.07014300       -0.71479626       -1.87278579
Cl         0.81954406       -1.81724903       -0.05933015
Al         2.14000343        0.04455885       -0.21623772
Cl         3.19997799        0.31526238        1.56542621
Cl         0.31038744        1.41770143       -0.24816803
Cl         3.09099487        0.08552244       -2.07772448
end

basis spherical
 * library cc-pvqz
end

dft
 xc pbe96
 odft
end

property
 spinspin 3 1 2 1 5 2 5
 shielding 2 1 7
end

task dft property

I get the following error message:
      ----------------------------------------------
      Calculating Paramagnetic Spin-Orbit Responses
      ----------------------------------------------

                                NWChem CPHF Module
                                ------------------
 
 
  scftype          =     UHF 
  nalpha           =       64
  nbeta            =       64
  variables        =    52224
  # of vectors     =        6
  tolerance        = 0.10D-03
  level shift      = 0.00D+00
  max iterations   =       50
  max subspace     =       60


 Integral file          = ./job.aoints.0
 Record size in doubles =    65536    No. of integs per rec  =    32766
 Max. records in memory =        0    Max. records in file   = 10158598
 No. of bits per label  =       16    No. of bits per value  =       64


 #quartets = 2.435D+07 #integrals = 2.241D+09 #direct =  0.0% #cached =100.0%

 SCF residual:   2.019461561334770E-004


Iterative solution of linear equations
  No. of variables    52224
  No. of equations        6
  Maximum subspace       60
        Iterations       50
       Convergence  1.0D-04
        Start time  22326.2


   iter   nsub   residual    time
   ----  ------  --------  ---------
     1      6    1.20D-03   23447.1
     2     12    3.98D-08   24570.8

------------------------------------------------------------
EAF file 0: "./job.aoints.0" size=35864969216 bytes
               write      read    awrite     aread      wait
               -----      ----    ------     -----      ----
     calls:    68407         0         0         0         0
   data(b): 3.59e+10  0.00e+00  0.00e+00  0.00e+00
   time(s): 0.00e+00  0.00e+00  0.00e+00  0.00e+00  0.00e+00
rate(mb/s): 0.00e+00  0.00e+00
------------------------------------------------------------


 Parallel integral file used   68407 records with       0 large values



 root number   1 was not found for polynomial of order   6


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 hnd_rysnod: root not found                 555
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  current input line : 
    28: task dft property
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 An error occured while computing integrals
 ------------------------------------------------------------------------
 For more information see the NWChem manual at 
 http://nwchemgit.github.io/index.php/NWChem_Documentation


 For further details see manual section: 

Which keywords could I test that could potentially solve this issue?

Forum Vet
Raul
You have uncovered a bug.
A fix is now available in the master branch
https://github.com/nwchemgit/nwchem/commit/7028160588eb8f7c8d463b928dfd14f4ba93fc64

Please keep in mind that once that new code is used (only of the old code fails), walltime will increase by a factor of 4x or more

Clicked A Few Times
Thanks, with the new version the calculation finishes and I get agreement with other codes.


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