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Message-ID: <4919B26B.1060106@gmail.com>
Date: Tue, 11 Nov 2008 14:27:23 -0200
From: Nilson Tavares Filho <nilsontfilho@gmail.com>
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To: nwchem-users@emsl.pnl.gov
Subject: Re: [NWCHEM] tce too many open files
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Hi.
First of all, I would like to thanks Karol and Jeff for the help.
I have NWChem-5.1 compiled with Fortran compilers 10.x.
I am trying to calculate vertically excited electronic states of ozone 
with 6-311(2+)G(d) basis set at
eom-ccsd level.

-- To Jeff:
Jeff, I have tried "io ga". The job stops with:


 Iteration  25 using  139 trial vectors
0:armci_malloc:malloc 1 failed: 8999656
0:armci_malloc:malloc 1 failed: 8999656
Last System Error Message from Task 0:: No such file or directory
  0: ARMCI aborting 8999656 (0x8952e8).
  0: ARMCI aborting 8999656 (0x8952e8).
system error message: No such file or directory

I think I don't have enough memory for "io ga".
So, I have changed my input to: "io ga_eaf"

-- To Karol
Karol, my input is:


start o3_eee_trip_eomccsd_6_311_2++Gdp
title "o3_eee_trip_eomccsd_6_311_2++Gdp"
scratch_dir /w

memory heap 50 mb stack 50 mb  total 1500 mb

charge 0
geometry
o  0.00000000  0.00000000  0.43074302
o  0.00000000  1.07082609 -0.21537151
o  0.00000000 -1.07082609 -0.21537151
symmetry c2v
end

basis "ao basis" print
#6-311_2++gdp
#BASIS SET: (13s,7p,1d) -> [6s,5p,1d]
    (My basis set)
end

scf
vectors swap 10 12
triplet
end

tce
maxiter 200
ccsd
nroots 5
dipole
io ga_eaf
end

task tce energy




The job fails with the following message:

 Iteration  49 using  239 trial vectors
 ------------------------------------------------------------------------
 gatoeaf: eaf problem        0
 ------------------------------------------------------------------------
 ------------------------------------------------------------------------
  current input line :
    57: task tce energy
 ------------------------------------------------------------------------
 ------------------------------------------------------------------------
 An error occured while trying to read or write to disk space
 ------------------------------------------------------------------------
 For more information see the NWChem manual at
 http://www.emsl.pnl.gov/docs/nwchem/nwchem.html

 For further details see manual section:
                                                                                

                 
0:0:gatoeaf: eaf problem:: 0
0:0:gatoeaf: eaf problem:: 0
Last System Error Message from Task 0:: Too many open files
  0: ARMCI aborting 0 (0).
  0: ARMCI aborting 0 (0).
system error message: Too many open files



Looking at my scratch_dir, I have found "995 files" that hold only 
1,7GB. I have 200GB on my disk.

Thanks very much for you both.

Nilson.

PS.: I'm sorry for such a large message.