CCL:G: CIS calculations

[Stephen.Garrison]~[srnl.doe.gov]

The problem is probably indicated by
 the following line:
 
 
 LnScr1= 10419141632 LExtra=  
         0 Total=  48910147664
 
 
This "Total" is the disk space
 used in units of words (bytes / 8) and represents a value of about 364GB.
 Since you did not set a MaxDisk value (as indicated by MaxDisk=-1 in the
 output), G03/G09 is trying to write a scratch file of about 350GB. The
 "Erroneous write" line indicates a failed write, probably because
 you are out of space on the disk. Assuming CIS calculations in G03/G09
 honor MaxDisk, set this value in your route line to the amount of scratch
 space you want the calculation to be able to use. Gaussian will choose
 a calculation routine (indicated by ITran=X where X is a number between
 1 and 5) to try to remain within the MaxDisk limitation you specify.
 
 
Good luck,
 
Stephen
 

 --
 Stephen L. Garrison, Ph.D.
 Senior Engineer A
 Process Modeling & Computational Chemistry Group
 Computational Sciences Directorate
 Savannah River National Laboratory
 Savannah River Site
 773-42A, Room 181
 Aiken, SC 29808
 803-725-2404
 Stephen.Garrison++SRNL.doe.gov

"Mahmoud A. A. Ibrahim m.ibrahim\a/compchem.net" <owner-chemistry++ccl.net>
Sent by: owner-chemistry+stephen.garrison==srnl.doe.gov++ccl.net

11/23/2009 10:22 AM

Please respond to
"CCL Subscribers" <chemistry++ccl.net>

To	"Garrison, Stephen " <stephen.garrison++srnl.doe.gov>
cc
Subject	CCL: CIS calculations

Dear Peter
 I am not sure about your error, but could you change the name of your chk
 point file, I think you are running two jobs with the same check file name.
 Have a go, if it didn't work, could you send your input and output files
 as attachment files?
 Sicnerely;
 M. Ibrahim
 
 
On Mon, Nov 23, 2009 at 3:08 AM, Peter Khlyabich
 khlyabic:+:usc.edu
 <owner-chemistry(-)ccl.net>
 wrote:
 

 Sent to CCL by: "Peter  Khlyabich" [khlyabic:+:usc.edu

]
Hello,

I'm trying to run CIS calculations. I'm getting the same mistake every time:

My input file:

%chk=/tmp/khaddsrkl89sjfhdskjh30o697.chk
%mem=800MW
%NProcShared=1
%LindaWorkers=hpc2710

#T CIS/6-31G(d) Opt

1 units with hydrogens in cis and in iso

0 1
 C       -1.840437    0.706171   -0.354132
 C       -3.201699    0.281759   -0.135866
 C       -1.321092    1.985045   -0.388839
 C        0.072243    2.030730   -0.631150
 C       13.819777    0.997878    1.716103
 C       14.002317    0.288677    0.370512
 H       14.048836    2.065918    1.629273
 C       13.729470   -1.230913    0.418112
 C       14.045439   -1.906099   -0.928274
 H       13.353905    0.756517   -0.384748
 H       15.031246    0.436544    0.014990
 H       14.375565   -1.670810    1.185830
 C       12.308628   -1.545117    0.911608
 O       12.102449   -2.080712    1.995263
 N       11.294079   -1.170258    0.069898


 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RHF) =  -2994.03487357     A.U. after   16 cycles
            Convg  =    0.8573D-08             -V/T =  2.0012
            S**2   =   0.0000
 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn=         1 AccDes= 1.00D-06
 HarFok:  IExCor= 205 AccDes= 1.00D-06 IRadAn=         1 IDoV=1
 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 NROrb=    632 NOA=   105 NOB=   105 NVA=   527 NVB=   527
 Semi-Direct transformation.
 ModeAB=           4 MOrb=           105 LenV=     830431129
 LASXX=   4135761315 LTotXX=  4135761315 LenRXX=  8310879360
 LTotAB=  4175118045 MaxLAS=  5189219280 LenRXY=           0
 NonZer= 12446640675 LenScr= 24990907392 LnRSAI=  5189219280
 LnScr1= 10419141632 LExtra=           0 Total=  48910147664
 MaxDsk=          -1 SrtSym=           T ITran=            3
Erroneous write. Write -1 instead of 12288.
fd = 4
orig len = 12288 left = 12288
g_write


How can I overcome this problem?

I appreciate any help


E-mail to subscribers:

CHEMISTRY(-)ccl.net
 or use:
      http://www.ccl.net/cgi-bin/ccl/send_ccl_message
 
 E-mail to administrators: CHEMISTRY-REQUEST(-)ccl.net
 or use
      http://www.ccl.net/cgi-bin/ccl/send_ccl_message
 
 Subscribe/Unsubscribe:
      http://www.ccl.net/chemistry/sub_unsub.shtml
 
 Before posting, check wait time at: http://www.ccl.net
 
 Job: http://www.ccl.net/jobs
 Conferences: http://server.ccl.net/chemistry/announcements/conferences/
 
 Search Messages: http://www.ccl.net/chemistry/searchccl/index.shtml
      http://www.ccl.net/spammers.txt
 
 RTFI: http://www.ccl.net/chemistry/aboutccl/instructions/
 
 
 

 
 
 -- 
                  Mahmoud A.
 A. Ibrahim         
                      
 Current Address
                 7.05, School of
 Chemistry,
              The University of
 Manchester,
         Oxford Road, Manchester, M13 9PL, 
                      
 United Kingdom.
 
                      
  Home Address
                  Chemistry
 Department,
                     Faculty
 of Science,
                      
  Minia University,
                      
     Minia 61519,
                      
          Egypt. 
 
                     Contact
 Information
           Email: m.ibrahim(-)compchem.net
              Website: www.compchem.net
                   Fax No.:
 +20862342601