Subject: ccl: iend, mxcore

From: Martijn Zwijnenburg <M.A.Zwijnenburg{at}tnw.tudelft.nl>
Date: Thu, 05 Jun 2003 15:14:03 +0200

Hi,

We're trying to find the limitations of one of our machines (for 
getting the specs for our new machines) and have noticed that some 
jobs crash upon increasing the basis-set with the following error 
message:

here are  1488 symmetry adapted basis functions of A   symmetry.
 Crude estimate of integral set expansion from redundant 
integrals=1.000.
 Integral buffers will be    262144 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
  1488 basis functions     3232 primitive gaussians
   432 alpha electrons      432 beta electrons
       nuclear repulsion energy     32002.1321856990 Hartrees.
 Leave Link  301 at Thu Jun  5 14:59:36 2003, MaxMem=    6291456 cpu: 
      0.1
 (Enter /opt/g98/g98/l302.exe)
 One-electron integrals computed using PRISM.
 ShPair-CalcS2-2 allocation failure:  iend,mxcore=   4107035   
4060616
 Error termination via Lnk1e in /opt/g98/g98/l302.exe.

Can somebody explain what's happening here? and what are iend and 
mxcore precisely? 

Thanx in advance

Cheers,

Martijn---------------------------------------------------------------
----------
Martijn Zwijnenburg
Lab. of Applied Organic Chemistry and Catalysis
Delft University of Technology
Julianalaan 136
2628 BL Delft
The Netherlands
Tel: 0031-(0)152782691
Fax: 0031-(0)152784700
e-mail: M.A.Zwijnenburg{at}tnw.tudelft.nl
web page: http://come.to/tock