|
Thanks to all, for yours comments. My question was:
I've been trying to do a
geometry optimization using MP2/6-311++(d,p) (210 basis
functions)
with GAUSSIAN 98W A.11 but
I can't.
WHY?(I have an ATHLON 1.6+GHz
with 512 MB memory and 30+ GB hard disk).
The operating system is WINDOWS
2000.
I defined memory and hard
disk:
%m=180MB
-------------------------------------------------
#p mp2/6-311++(d,p) opt
scf=direct maxdisk=7000MB
-------------------------------------------------
The error from the output is shown below: (Enter
C:\G98W\l906.exe)
Frozen-core derivative
calculation, NFC= 10 NFV= 0.
FulOut=F Deriv=T
AODrv=T
MMem= 3 MDisk= 18 MDiskD=
18
W3Min= 1270080 MinDsk=
1759100 NBas6D= 216
NBas2D= 23697 NTT= 23436
LenExt= 21464976
MDV= 23464976 MDiskM= 1380
NBas2p= 23300
Disk-based method using
ON**2 memory for 18 occupieds at a time.
Estimated scratch disk
usage= 333638376 words.
IMap= 1 2 3 4 5 6 7 8 9 10
11 12 13 14 15 16 17 18 19 20
IMap= 21 22 23 24 25 26 27
28
Actual scratch disk usage=
333205784 words.
JobTyp=1 Pass 1: I= 11 to
28.
writwa
Can anyone give me an advice?
Thanks in advance.
All the answers are follow, and thanks again: *****
As far as I
know, Windows whatsoever is a 32bit operating system (still
some 16 bit stuff around?). Therefore, the size of a single file is limited to ca. 2 GByte. Beyond that, you have to split your files. This procedure is described in the handbook. Or have a look at the gaussian website at www.gaussian.com, "Tech info". Regards Wolfgang Roth *****
G98W can only handle scratch
files up to 2 GB, although it can use more than one. From your output, it seems
that the MP2 calculation needs about 2.5 GB. What you have to do is to split the
.rwf file into several (here two) portion (<2GB). See %rwf directive in the
G98 help, for example: %rwf=c:\1.rwf,1.9GB,c:\2.rwf,1.9GB, .... You get the
idea?
Hope this helps, PS: If in doubt, search the CCL archive for more information, this topic is discussed about every two months or so... *****
the file system of W 20000 does not allow to
write large single file u should
separate the .rwf file
Just insert the
line %rwf=c:\1\1,2000mb,c:\2\2,2000mb,c:\3\3,2000mb,c:\4\4,2000mb,c:\5\5,2000mb
in the beginning of the input.
u should first create the required paths c:\1,
c:\2 etc
Panaghiotis Karamanis
*****
G98W is a 32 bit application and as such is
limited to 2GB
pre file. To exceed this you can specify the RWF as a compound file %rwf=a,245mw,b,245mw,c,245mw up to a maximum of 8 files. Then the value for MaxDisk should be set to the sum of these files, MaxDisk=735MW in my example. This will give you the best chance of completing this. Cust. Service Doug *****
I
suspect that the job is failing because the scratch file (*.rwf) is exceeding
2GB. Remember, Gaussian98 can use up to 16GB of h-drive space but Win2000
can only use 2GB files. Try this:
%rwf=a,240MW,b,240MW,c,240MW,d,240MW,
%nosave
%m=180MB
#p
mp2/6-311++(d,p) opt scf=direct maxdisk=7000MB
Good
luck,
Phil
Matz
*****
You ran out of
space in your rw file. Windows rw files can only be 2GB. You need
about 3GB.
Using the options specified in the
G98W manual, you can create multiple rw files. Use that to make 2, 2GB rw
files and the job should get past your present error OK.
Jim Kress
*****
Dear
Vasilios,
Your problem looks identical
to one which has been asked
and answered many times on
the CCL. You need to break
up your rwf file into
Gaussian-sized chunks. Rather than
tell you the answer, I'll
tell you how to find the answer,
which could have saved you a
posting in the first place.
Think of this when future problems
arise: Go to the CCL
web page and search the archives
for keyword "writwa",
which is the tell-tale part of
your error message. You
will see there is a simple
solution.
David Anick MD PhD
*****
it needs more disk space. Increase
your maxdisk (check the DEfault.ROute, too). I dont know about g98W, but in
linux you have to assign diferent file names to use as schratch (eg.
%rwf=a,200mw,b,200mw,c,200mw,d,200mw )
take care, Guilherme Dinamica Sonora
*****
Hi Vasilios.
some operating systems have a filesize limit of 2GB. Try the following: a) MaxDisk=2040MB or b) splitting the RWF file into several pieces <2GB e.g. %RWF=/scr/a,2040MB,/scr/b,2040MB,/scr/c,2040MB ... good luck. Juan Juan Pablo Senosiain
*****
Your disk usage is
about 1/3 gigawords, or about 2.33 GB. Although this is
well within the size of your hard disk, it's above the per-file limit of 2GB that some operating systems have, including Microsoft Windows. There is a work-around. Put the following line under your memory specification: %rwf=r1,240mw,r2,240mw,r3,240mw,r4,-1 This will create files of 240 megawords (1960 MB), each of which is below the 2GB limit, with the names r1.rwf, r2.rwf, r3.rwf, and r4.rwf. When r1.rwf fills up Gaussian will move to r2.rwf and so on. Hope this helps. --David Shobe Sud-Chemie Inc. phone (502) 634-7409 fax (502) 634-7724 email dshobe %-% at %-% sud-chemieinc.com Don't bother flaming me: I'm behind a firewall. *****
Dear Vasilios!
Try to use the PC GAMESS!
Best regards,
Alex Granovsky
*****
Dear Vasilios:
It seems to be a problem with the scratch disk space. Namely, some versions of Gaussian (G98W included) are not able to handle the files larger than 2GB (due to the wrong compiling options). To overcome this you should supply some additional input cards, specifying the locations and sizes of these scratch files. See, please, the beginning of the sample input file: %rwf=F:\a,2GB,F:\b,2GB,F:\c,2GB,F:\d,2GB,F:\e,2GB,F:\f,2GB,F:\g,2GB,F:\h,2GB %nosave %chk=fn13mp3_trans.chk %mem=1400MB #N QCISD /6-31+G(d) SCF=(MAXCYCLE=900) geom=check guess=read # POP=REG GFINPUT IOP(6/7=3) pop=minimal scf=direct fn13 0,1 In the above example a,b,c,d,e,f,g,h are the file names, 2GB each. The length of this record is limited, as I remember to 76 (or 80) characters. Until to revision A.7 there is no possibility to specify any additional %rwf cards, thus to me the scratch disk space is limited to 8X2GB=16GB. Another thing is that MP2 jobs are very sensitive to the main memory amount, thus if you have 500MB of main memory, it's better to set this memory card about 400MB. Never put it 450MB or more, due to the extensive swapping resulting in a very low perfomance. I hope this will help. Andrus Metsala *****
Dear Vasilios I.
Teberekidis
The file size for G98 on a 32 bit OS is limited to 8 pieces of about 2Gb size to give totally about 16 Gb. insert the following line as link0 line in your input file: %rwf=/path/1,1900mb,/path/2,1900mb,/path/3,1900mb,/path/4,1900mb,/path/4,1900mb,/path/5,1900mb,/path/6,1900mb,/path/7,1900mb,path/8,-1 /path/ is the path to a scratch directory - such as /scr/ the rwf file will be split into 1900 mb pieces with the names 1.rwf, 2.rwf ..... good luck Hans-Ullrich Siehl The writwa at the end of the output mentions that you have run out of scratch disk space. You may try one of two things: (1) split the scratch file into 3-5 partitions, or (2) optimise the geometry at a lower or DFT level, and perform a single point MP2 calculation. Cheers, Balakrishnan Balakrishnan Viswanathan Department of Chemistry Dalhousie University Halifax, Nova Scotia Canada B3H 4J3 (902) 494-7021 bviswan %-% at %-% chem1.chem.dal.ca Postgraduate (Ph.D) Student
Vasilios I. Teberekidis Laboratory of Applied Quantum Chemistry Aristotle University of Thessaloniki (Greece) Tel.:(+30 31) 99 78 20 +30937 66 18 18 E-mail: temper %-% at %-% chem.auth.gr www: http://users.auth.gr/temper |