From owner-chemistry@ccl.net Wed Aug 20 11:00:00 2008 From: "Close, David M. CLOSED^_^mail.etsu.edu" To: CCL Subject: CCL:G: Error in Mp2 calculation Message-Id: <-37585-080820101336-32211-4HyiBXQ1PrwhYvvtq2TXoQ .. server.ccl.net> X-Original-From: "Close, David M." Content-class: urn:content-classes:message Content-Type: multipart/alternative; boundary="----_=_NextPart_001_01C902CE.E4CF17D9" Date: Wed, 20 Aug 2008 10:13:15 -0400 MIME-Version: 1.0 Sent to CCL by: "Close, David M." [CLOSED a mail.etsu.edu] This is a multi-part message in MIME format. ------_=_NextPart_001_01C902CE.E4CF17D9 Content-Type: text/plain; charset="US-ASCII" Content-Transfer-Encoding: quoted-printable This problem comes up on the CCL about once a month. First you have to tell us what program you are using, and what computer you are using. Commonly this questions comes up with Gaussian users on 32 bit machines. I am guessing from your #mp2 keyword line that you are using Gaussian? If so there are limitations in writing scratch files. The limitations involve how many addresses the CPU can write. For example a 32 bit machine can write 16gB unique addresses. Gaussian typically write these in 2gB files, as described in the manual under rwf.x. So looking at the available disk space doesn't help in this case. =20 =20 > From: owner-chemistry(a)ccl.net [mailto:owner-chemistry(a)ccl.net]=20 Sent: Wednesday, August 20, 2008 5:24 AM To: Close, David M. Subject: CCL: Error in Mp2 calculation =20 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=3D40GB)/6-31+g* fopt freq geom=3Dcheck guess=3Dread 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 =20 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=3D 594240712 words. Actual scratch disk usage=3D 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 =20 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 ------_=_NextPart_001_01C902CE.E4CF17D9 Content-Type: text/html; charset="US-ASCII" Content-Transfer-Encoding: quoted-printable

This problem comes up on the CCL about once a = month.  First you have to tell us what program you are using, and what computer you = are using.  Commonly this questions comes up with Gaussian users on 32 = bit machines.  I am guessing from your #mp2 keyword line that you are = using Gaussian?  If so there are limitations in writing scratch = files.  The limitations involve how many addresses the CPU can write.  For = example a 32 bit machine can write 16gB unique addresses.  Gaussian typically = write these in 2gB files, as described in the manual under rwf.x.  So = looking at the available disk space doesn’t help in this case.  =

 

From:= = owner-chemistry(a)ccl.net [mailto:owner-chemistry(a)ccl.net]
Sent: Wednesday, August 20, 2008 5:24 AM
To: Close, David M.
Subject: CCL: Error in Mp2 calculation

 

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=3D40GB)/6-31+g* fopt freq geom=3Dcheck guess=3Dread



Before starting the calculation, I checked the disk space and found that =
55GB is available.



Filesystem          &nb=
sp; Size  Used  Avail Use%    Mounted on




/dev/mapper/VolGroup00-LogVol0=
0

            &=
nbsp;           &n=
bsp;   73G   14G   55G  =
21%         /

/dev/sda1   =
           99M&nbs=
p;  12M   82M =
13%        /boot

none           &nb=
sp;      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=3D   594240712 words.

 Actual    scratch disk usage=3D   =
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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