Memory issues with ANO-RCC basis

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Just Got Here
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Posts 4
Dear all,

I had a problem in running a job using the ANO-RCC basis. After running for some hours the job fails right before starting the convergence procedure with this error:

  from getmem: mem. needed=               6802295  , mem. available=
                6660956
  texas: nerror called                   0
  ------------------------------------------------------------------------
  ------------------------------------------------------------------------
   current input line :
      0:
  ------------------------------------------------------------------------
  ------------------------------------------------------------------------
  An error occured while computing integrals
  ------------------------------------------------------------------------
  For more information see the NWChem manual at
  http://www.nwchem-sw.org/index.php/NWChem_Documentation



Is this a simple memory issue or am I doing something wrong? Has anybody had similar issues?
Is there a simple solution?


This is the input:


start Er2_anorcc
 Title "Er2 LDA"

 memory total 4000 mb

 charge 0

 ...geometry...

 basis spherical
   Er library ano-rcc
   * library ahlrichs_vtz except Er
 end

 dft
   iterations 990
   convergence energy 1.0E-6
   convergence density 1.0E-5
   convergence damp 90
   convergence ncydp 350
   grid fine
   direct
   noio
   mulliken
   print "final vectors"
 end

 task dft energy


Forum Vet
Threads 10
Posts 1632
Could you please post the complete input file?
Edited On 3:34:51 PM PDT - Mon, Apr 23rd 2018 by Edoapra

Just Got Here
Threads 2
Posts 4
Sorry for the late reply. That is the complete input file, I just omitted geometry information, which is very long since the system is composed of 107 atoms, 2 of which are Er.

However, this problem has emerged after some previous runs in which an error suggested me to increase the parameter nb (with the message: "guess.fh: increase nb to 684") over and over again until about 750, where it started displaying this memory error.


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