From owner-chemistry@ccl.net Wed Aug 20 09:51:01 2008
From: "Ashwini Phukan ashwini_phukan=yahoo.com" <owner-chemistry^_^server.ccl.net>
To: CCL
Subject: CCL: MP2 calculation
Message-Id: <-37583-080820050014-5780-VBCIwZFl8bdCgjoAtKMZsA^_^server.ccl.net>
X-Original-From: Ashwini Phukan <ashwini_phukan,,yahoo.com>
Content-Type: text/plain; charset=us-ascii
Date: Wed, 20 Aug 2008 00:59:59 -0700 (PDT)
MIME-Version: 1.0


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