From owner-chemistry@ccl.net Thu Aug 21 04:33:01 2008
From: "Ioan SILAGHI-DUMITRESCU isi|,|chem.ubbcluj.ro" <owner-chemistry .. server.ccl.net>
To: CCL
Subject: CCL: MP2 calculation
Message-Id: <-37589-080820135428-23733-F5DxofajEjGzAi8JTnEpcw .. server.ccl.net>
X-Original-From: Ioan SILAGHI-DUMITRESCU <isi a chem.ubbcluj.ro>
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Date: Wed, 20 Aug 2008 20:31:25 +0300 (EEST)
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Sent to CCL by: Ioan SILAGHI-DUMITRESCU [isi^chem.ubbcluj.ro]
Hi Ashwini

It is most probable that the scratch file (rwf) has extended over the 2Gb 
limit, in that case the solution is to split this file in units of less 
then 2Gb:
%rwf=rwf00,1999Mb,rwf01,1999Mb,rwf03,1999Mb,rwf04,1999Mb,rwf05,1999Mb,rwf06,1999Mb,rwf07,1999Mb


Best regards,
isi

---------------------------------------------------------------------

Prof.dr. Ioan Silaghi-Dumitrescu
Department of Chemistry  |  Facultatea de Chimie si Inginerie Chimica
Babes-Bolyai University  |  Universitatea Babes-Bolyai
1, Kogalniceanu str.     |  str. Kogalniceanu, nr.1
RO-400084 Cluj-Napoca,   |  RO-400084 Cluj-Napoca
Roumania                 |  Romania
e-mail:    isi|,|chem.ubbcluj.ro
Fax:       +40-264-590818
Tel:       +40-264-593833 ext.5665

On Wed, 20 Aug 2008, Ashwini Phukan ashwini_phukan=yahoo.com wrote:

>
> Sent to CCL by: Ashwini Phukan [ashwini_phukan{}yahoo.com]
> Dear All,
>
> I was trying to run a MP2/6-31+G* calculation for a system with 232 basis functions using the following route card:
>
> #mp2(maxdisk=40GB)/6-31+g* fopt freq geom=check guess=read
>
> Before starting the calculation, I checked the disk space and found that 55GB is available.
>
> Filesystem            Size  Used Avail Use% Mounted on
> /dev/mapper/VolGroup00-LogVol00
>                       73G   14G   55G  21% /
> /dev/sda1              99M   12M   82M  13% /boot
> none                  247M     0  247M   0% /dev/shm
>
> However, after running the calculation, I got the following message.
>
> **** Warning!!: The largest alpha MO coefficient is  0.60503943D+02
>
> Disk-based method using ON**2 memory for 30 occupieds at a time.
> Estimated scratch disk usage=   594240712 words.
> Actual    scratch disk usage=   593732296 words.
> Erroneous write during file extend. write 28671 instead of 4096
> Probably out of disk space.
> Write error in NtrExt1: Success
> Erroneous write during file extend. write 28671 instead of 4096
> Probably out of disk space.
> Write error in NtrExt1
>
> But, when I checked the disk space again, the available space was still 53GB.
>
> I shall be very much obliged if some one can help me out.
>
> Regards,
>
> A. K. Phukan>
>