tce CCSD(t) calculation 6DTS error

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Dear developers and users of NWChem,

I am facing the problem that a CCSD(t) geometry optimization fails after the first CCSD iterations with the error code:
 6DTS error                   3


The last lines in the output are:

MICROCYCLE DIIS UPDATE:                    24                     3
   25   0.0000527732330  -1.9869636722094   639.6   657.0
   26   0.0000386169382  -1.9869632337840   637.3   655.4
   27   0.0000330031912  -1.9869632014201   636.5   654.2
 MICROCYCLE DIIS UPDATE:                    27                     3
   28   0.0000282201916  -1.9869629383633   641.3   660.0
   29   0.0000193693399  -1.9869639090589   639.3   657.6
   30   0.0000163559916  -1.9869645606244   635.2   654.2
 MICROCYCLE DIIS UPDATE:                    30                     3
   31   0.0000145597846  -1.9869659782822   637.6   656.5
   32   0.0000107215527  -1.9869657806987   636.8   655.3
   33   0.0000092126988  -1.9869657187493   637.0   656.0
 -----------------------------------------------------------------
 Iterations converged
 CCSD correlation energy / hartree =        -1.986965718749265
 CCSD total energy / hartree       =     -1079.212864264063228

 Singles contributions
    45a   (alpha) ---    42a   (alpha)       -0.1301657620
    45a   (beta ) ---    42a   (beta )       -0.1792526273

 Doubles contributions
 CCSD(T)
 Using plain CCSD(T) code
 Using sliced CCSD(T) code
 6DTS error                   3
 ------------------------------------------------------------------------
 ------------------------------------------------------------------------
  current input line : 
     0: 
 ------------------------------------------------------------------------
 ------------------------------------------------------------------------
 ------------------------------------------------------------------------
 For more information see the NWChem manual at 
 http://www.nwchem-sw.org/index.php/NWChem_Documentation


 For further details see manual section: 
                                                                                
                                                                                
                                                                                
                   
 6DTS error                   3


So far I have not found anything about the 6DTS error.


What does this error mean and how can I fix it ?

Thank you in advance!

  • Karol Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Most likely this is due to the incorrect definition of memory requirements, which needs to be explicitly defined when a "sliced" version of CCSD(T) method is invoked. Would you please send me a copy of your input (I will be trying to reproduce the error).

Best regards,
Karol (karol.kowalski@pnnl.gov)


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