From owner-nwchem-users@emsl.pnl.gov Fri Jan 26 01:37:09 2007
Received: from odyssey.emsl.pnl.gov (localhost [127.0.0.1])
	by odyssey.emsl.pnl.gov (8.13.8/8.13.8) with ESMTP id l0Q9b8em001857
	for <nwchem-users-outgoing-0915@odyssey.emsl.pnl.gov>; Fri, 26 Jan 2007 01:37:09 -0800 (PST)
Received: (from majordom@localhost)
	by odyssey.emsl.pnl.gov (8.13.8/8.13.8/Submit) id l0Q9b7xa001850
	for nwchem-users-outgoing-0915; Fri, 26 Jan 2007 01:37:07 -0800 (PST)
X-Authentication-Warning: odyssey.emsl.pnl.gov: majordom set sender to owner-nwchem-users@emsl.pnl.gov using -f
X-Ironport-SG: No_SBRS
X-Ironport-SBRS: None
X-IronPort-Anti-Spam-Filtered: true
X-IronPort-Anti-Spam-Result: Ao8CABJauUWFD60L/2dsb2JhbAA
X-IronPort-AV: i="4.13,242,1167638400"; 
   d="scan'208"; a="12302465:sNHT16830821"
Date: Fri, 26 Jan 2007 18:42:29 +0900
From: sengoku <sengoku@theo.tutkie.tut.ac.jp>
X-Mailer: EdMax Ver2.85.3F
MIME-Version: 1.0
To: nwchem-users@emsl.pnl.gov
Subject: [NWCHEM] About the huge files that appears when pseudopotential is used
Content-Type: text/plain; charset=US-ASCII
Content-Transfer-Encoding: 7bit
In-Reply-To: <1692FA5FE0EBFD40B2B4097DAFEA887C012FEDCD@EMAIL02.pnl.gov>
References: <1692FA5FE0EBFD40B2B4097DAFEA887C012FEDCD@EMAIL02.pnl.gov>
Message-Id: <20070126083454.852ABB642C@benz.theo.tutkie.tut.ac.jp>
Sender: owner-nwchem-users@emsl.pnl.gov
Precedence: bulk

Hi,

I am trying to do a calculation for the system including Au atoms.
I created following input.

----------------------------------------------------------------------------
memory total 2000 mb

title "azbz test calculation"

geometry units angstroms noautoz
symmetry c1
C  0.1570 -2.7590 -0.2710
C -0.9090 -3.4240  0.3600
C -1.1350 -4.7900  0.1280
C -0.2990 -5.5170 -0.7420
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Au  9.8920 10.1460 16.2520
Au  7.7420 11.8410 16.4070
Au 10.0440 11.7620 18.4410
Au  7.9560 13.6170 18.7720
Au  7.5570 10.9790 19.2600
Au  7.2640  8.9370 17.1200
Au  9.5460  9.1580 19.0280
Au 12.0430  9.8560 18.2560
end


basis
  Au library LANL2DZ_ECP
  C  library sto-3g
  O  library sto-3g
  H  library sto-3g
  N  library sto-3g
  S  library sto-3g
end
ecp
  Au library LANL2DZ_ECP
end

scf
 maxiter 108
end

task scf
-----------------------------------------------------------------

The calculation is running but I think it is very slow.

I found 5 files that named [job title].aoints.0x001 ~ 0x005 in my scratch directory.
These had the size of 2GB or more, respectively. 
I think that may be why the calculation is slow; A large amount of disk access is a cause.
Since the system has only 139 atoms, I don't think that the program needs so large integral files.

Is this normal operation?
Should I correct in any input?

Thanks,

Yasuo Sengoku