From owner-chemistry@ccl.net Wed Aug 20 09:15:01 2008
From: "Mousumi Bezbora Phukan mousumiphukan]_[gmail.com" <owner-chemistry!^!server.ccl.net>
To: CCL
Subject: CCL: Error in Mp2 calculation
Message-Id: <-37582-080820074836-21187-ZdXMSSfp7aPmcudTjUCBFg!^!server.ccl.net>
X-Original-From: "Mousumi Bezbora Phukan" <mousumiphukan,+,gmail.com>
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Date: Wed, 20 Aug 2008 14:54:02 +0530
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Sent to CCL by: "Mousumi Bezbora Phukan" [mousumiphukan__gmail.com]
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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,

M. B. Phukan

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

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