Subject: NWCHEM scf computation for a 152 atoms molecule

From: Max Valdez <[email-masked]>
Date: 27 Mar 2002 12:33:13 -0600

Dear CCL'ers

I've been trying to compute a nice 152 atoms molecule in nwchem, I
recall a succesful job some months ago, but now i'm trying other
conformers and i cannot get the job to finish.

I have this error that i dont understand:

Error ----------------------------
 Shell screening

   value      no.     value      no.     value      no.     value     
no.
  -------- ------    -------- ------    -------- ------    --------
------
  0.00E+00 124458    1.00E-13   2693    1.00E-12   2966    1.00E-11  
3184
  1.00E-10   3379    1.00E-09   3354    1.00E-08   3520    1.00E-07  
3788
  1.00E-06   3910    1.00E-05   4692    1.00E-04   4357    1.00E-03  
4720
  1.00E-02   5804    1.00E-01   6321    1.00E+00   3154    1.00E+01     
0

 Forming initial guess at      20.7s

0:0:ga_diag_std allocator:: 2
  0: ARMCI aborting 2 (0x2).

Error --------------------------------------------------------

I've tryed to limit disk usage, it takes more than 62 GB and the
crashes, or it simply crashes in the beginig like the message above.

This is the type of job: 

scf
 semidirect filesize 2500000000
end
task scf
task esp

I would appreciate any hint on this problem

Thanks
Max