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Date: Tue, 17 Jan 2006 09:52:55 +0100 (CET)
From: Eliseo Ruiz <eliseo.ruiz@antares.qi.ub.es>
Subject: [NWCHEM] Orthogonalization problem??
To: nwchem-users@emsl.pnl.gov
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Dear Collegues,

     I am trying to perform a calculation reading the wavefunction from
a .mos file. I obtain an error related with the global memory:

  Loading old vectors from job with title :

test interface nwchem

  ------------------------------------------------------------------------
  ga_orthog: hard zero      998
  ga_orthog: hard zero      998
  ga_orthog: hard zero      998
  ga_orthog: hard zero      998
  ga_orthog: hard zero      998
  ga_orthog: hard zero      998
  ga_orthog: hard zero      998
  ga_orthog: hard zero      998
  ga_orthog: hard zero      998
  ga_orthog: hard zero      998
  ga_orthog: hard zero      998
  ga_orthog: hard zero      998
  ------------------------------------------------------------------------
  ------------------------------------------------------------------------
   current input line :
      0:
  ------------------------------------------------------------------------
  ------------------------------------------------------------------------
  ------------------------------------------------------------------------
  ------------------------------------------------------------------------
   current input line :
    377: task dft
  ------------------------------------------------------------------------
  ------------------------------------------------------------------------
  ------------------------------------------------------------------------
  ------------------------------------------------------------------------
   current input line :
      0:
  ------------------------------------------------------------------------
  ------------------------------------------------------------------------
  You need to assign at least  998  bytes more global memory
  ------------------------------------------------------------------------
  ------------------------------------------------------------------------
   current input line :
      0:
  ------------------------------------------------------------------------
  ------------------------------------------------------------------------
  You need to assign at least  998  bytes more global memory


However, I increased the global memory and I obtain the same message 
asking the same amount of memory. Hence, probably is related with a
problem with the orthogonalization of the initial vectors.

        best wishes,

                     Eliseo