Re: CCL:G98 "writwa" again
See two comments below.
At 02:28 PM 7/8/99 -0400, Jim Kress wrote:
>
>If you are working with G98W on an NT system there are a number of
>undocumented file size limitations - some caused by NT, others caused by the
>G98W programmers.
>
>For example, with G98W you cannot have a read write file (rwf) that is
>larger than 2GB. You may see one that appears to be larger but G98W will
>crash if you continue the calculation.
Does this symptom also show up with G98W running indefinitely (CPU 100%
use) and no progress ?
>If you expect your rwf will need to
>be larger than 2GB you will need to use the multiple rwf option for G98W and
>specify multiple rwf files that are all LE 2GB (this is an undocumented
>'feature' of G98W).
As far as I know G98W does not allow multiple rwf files.
If you have successfully done this I would appreciate knowing how.
>Also, the maxdisk parameter cannot exceed 16GB due to
>32 bit signed integer limitations in G98W. Also, when you specify multiple
>rwf files in G98W the rwf file names you use will interact with the other
>file names you specify for G98W so that the more rwf you specify the fewer
>characters you can use for other file names. In the limit of specifying 8
>rwf files you will have no characters left over for file names of any other
>files you may want to specify in G98W. This is another undocumented
>'feature' that G98W contains.
>
>Gaussian refuses to acknowledge these problems exist and they refuse to
>provide support for their resolution even though I have sent them sample
>data that conclusively demonstrates all these problems. This is one reason
>why I switched to GAMESS.
>
>Good luck.
>
>
>Jim
>
>Check out my web site http://www.kressworks.com/
>It'll blow your mind (politically), stimulate your senses (artistically)
>and provide scientific insights that boggle the mind!
>
>----- Original Message -----
>From: WeiQuan Tian <wtian (- at -) uoguelph.ca>
>To: Max Valdez <maxvalde (- at -) ce.fis.unam.mx>
>Cc: Sigismondo Boschi <abc0 (- at -) sirio.cineca.it>; <CHEMISTRY
(- at -) ccl.net>
>Sent: Wednesday, July 07, 1999 2:40 PM
>Subject: CCL:Erroneous write. write -1 instead of 50250000
>
>
>>
>> Hi,
>>
>> Maybe it is not only the problem for disk space. I did a calculation
>> C26H12O with 6-31G* by BLYP. I have 2 GB disk space for scratch file
and I
>> am sure that this calculation doesn't need more than 2GB disk space.
>> However the job stopped at l1002 for the frequency calculation. So I
guess
>> it is due to memory, however, I have 128MB memory in PII350 and I
included
>> 120MB for the calculation. I was confused with this error. As in fact I
>> met the similar problem with UNIX, while I can't remember how I solved
>> such a problem.
>>
>> Wei Quan Tian
>> Univ. of GUelph
>> Canada
>>
>>
>> On Wed, 7 Jul 1999, Max Valdez wrote:
>>
>> > Hi everybody
>> > That kind of error is due because the disc has no more space
to
>write on it.
>> > Make sure you will have enough space before you send that kind of
>calculation (or
>> > when the molecule is too large). i had the same problem a few days
ago.
>> >
>> > I hope this helps
>> > Waves
>> > Max
>> >
>> > Sigismondo Boschi wrote:
>> >
>> > > Hi all,
>> > >
>> > > I have got some similar errors with g98 (A6) on an IBM SP
Power3,
>> > > compiled with compiler version xlf 5.1. Is it an error due to
the
>> > > impossibility of writing some files, or is it a gaussian
error?
>> > >
>> > > I'm recompiling g98 (A7) with the new compiler, in order to
see it
>changes
>> > > something.
>> > >
>> > > Thanks in advance.
>> > >
>> > > kind regards
>> > >
>> > > Sigismondo Boschi
>> > >
>> >
>> -------------------------- -------------------------
--------------------
>> > > | | http://incm.cineca.it |
>|
>> > > | ------------ ------------
>|
>> > > |Sigismondo Boschi |tel: +39 051
6171559
>|
>> > > |CINECA (High Performance Systems) |fax: +39 051
6132198
>|
>> > > |via Magnanelli, 6/3 |e-mail: s.boschi (-
at -) cineca.it
>|
>> > > |40033 Casalecchio di Reno (BO)-ITALY |
>|
>> >
>> ---------------------------------------
---------------------------------
>> > >
>> > > On Wed, 7 Jul 1999, Qadir K. Timerghazin wrote:
>> > >
>> > > > Dear CCLers,
>> > > >
>> > > > Using G98w I often get such error during hi-level
calcualtions (MP4,
>> > > > QCISD(T), etc.):
>> > > >
>> > > > Erroneous write. write -1 instead of 50250000.
>> > > > fd = 2
>> > > > writwa
>> > > >
>> > > > What's is this? How to fix this problem?
>> > > >
>> > > >
>> > > > Best regards,
>> > > > Qadir Timerghazin mailto:qt (-
at -) chat.ru
>> > > >
>> > >
>> >
>> >
>> >
>> >
>> >
>> >
>> >
>>
>>
>> CHEMISTRY (- at -) ccl.net -- To Everybody | CHEMISTRY-REQUEST (-
at -) ccl.net -- To
>Admins
>> CHEMISTRY-SEARCH (- at -) ccl.net -- archive search | Gopher:
gopher.ccl.net
>70
>> Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan:
>jkl (- at -) ccl.net
>>
>>
>>
>>
>
>
>
>----- Original Message -----
>From: Qadir K. Timerghazin <qt (- at -) chat.ru>
>To: <CHEMISTRY (- at -) ccl.net>
>Sent: Thursday, July 08, 1999 2:06 PM
>Subject: CCL:G98 "writwa" again
>
>
>> Dear CCLers,
>>
>> Some days ago I wrote:
>> > Using G98w I often get such error during hi-level calcualtions
(MP4,
>> > QCISD(T), etc.):
>> >
>> > Erroneous write. write -1 instead of 50250000.
>> > fd = 2
>> > writwa
>> >
>> > What's is this? How to fix this problem?
>> Many people have replied me. The common answer is: "this error due
to
>> too small disk space for scratch files". I encountered
>> this error many times before, and solved the problem by enlarging the
disk
>> space.
>> But now, performing G2 calculation of CH3OClO I encountered
"writwa"
>> in the beginning of QCI step:
>>
>> #P Geom=AllCheck Guess=TCheck QCISD(T,E4T)/6-311G(d,p)
>>
>> I had free space large enough (>4 GB) and the rwf file was 1-1.5 GB
>> after this crash. Then I write Tran=Conven:
>>
>> #P G2 maxdisk=4250MB Tran=Conven geom=check
>>
>> and QCI step passed without any problems! And the rwf file didn't
exceed
>> 2 GB! So, enigmatic "writwa" error doesn't appear only in the
case of
>> the lack of disk space.
>>
>> Later, this job produced error during
>> #P Geom=AllCheck Guess=TCheck MP4/6-311G(2df,p)
>>
>>
>> Could anyone explain this?
>>
>> Best regards,
>> Qadir Timerghazin mailto:qt (- at -)
chat.ru
>>
>>
>>
>> CHEMISTRY (- at -) ccl.net -- To Everybody | CHEMISTRY-REQUEST (-
at -) ccl.net -- To
>Admins
>> CHEMISTRY-SEARCH (- at -) ccl.net -- archive search | Gopher:
gopher.ccl.net
>70
>> Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan:
>jkl (- at -) ccl.net
>>
>>
>>
>>
>
>
>
>-= This is automatically added to each message by mailing script =-
>CHEMISTRY (- at -) ccl.net -- To Everybody | CHEMISTRY-REQUEST (- at -)
ccl.net -- To
Admins
>MAILSERV (- at -) ccl.net -- HELP CHEMISTRY or HELP SEARCH
>CHEMISTRY-SEARCH (- at -) ccl.net -- archive search | Gopher:
gopher.ccl.net 70
>Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl (- at -) ccl.net
>
>
>
>
Laurence
""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
""""""""""""""""
Laurence Lavelle, Ph.D.
University of California Los Angeles
Department of Chemistry & Biochemistry and Molecular Biology Institute
Laboratory of Structural Biology & Molecular Medicine
Los Angeles, CA 90095-1570, USA
Email:LAVELLE (- at -) MBI.UCLA.EDU
Phone (Office): (310) 825-2083
Room 3048A Young Hall
Fax: (310) 206-4038
Phone (Lab): (310) 206-8270
Room 269B MBI
http://www.doe-mbi.ucla.edu/people/lavelle/lavelle.html
""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
""""""""""""""""