Subject: Re: CCL:ONIOM 2 levels

From: "Kadir Diri" <kadir|at|visual1.chem.pitt.edu>
Date: Mon, 2 Feb 2004 21:13:00 -0500

Hi! I am pretty sure this means insufficient memory. Try to give more memory to your job using
%mem=...

This should solve the problem if you have enough RAM. If you don`t have much RAM, you can play with the options related to the way the integrals are stored (i.e. on the disk vs in the RAM). However if you carefully specify the max amount of memory and disk you can allocate for the calculation, 

%mem=...
#maxdisk=...

the program can decide about the most efficient way of finding the ballance between the two. 
kadir

  ----- Original Message ----- 
  From: Monica 
  To: chemistry|at|ccl.net 
  Sent: Monday, February 02, 2004 12:31 AM
  Subject: CCL:ONIOM 2 levels

  Hello,

  I have ONIOM 2 layers calculation failed with the following error message:

  SCF Done:  E(RHF) =  -2029.29155165     A.U. after   17 cycles
               Convg  =    0.6294D-08             -V/T =  2.0005
               S**2   =   0.0000
   Range of M.O.s used for correlation:    36   193
   NBasis=   193 NAE=    55 NBE=    55 NFC=    35 NFV=     0
   NROrb=    158 NOA=    20 NOB=    20 NVA=   138 NVB=   138
   DE2Alg-SaveT2 allocation failure:  iend,mxcore=   8572108   6845985
   Error termination via Lnk1e in /usr/local/g98/l906.exe.
   Job cpu time:  0 days 10 hours 40 minutes 17.3 seconds.
   File lengths (MBytes):  RWF=  957 Int=    0 D2E=    0 Chk=    2 Scr=    1

  Does anyone have an idea what this error message mean and how to handle it?

  Thank you in advance,

  Monica