Subject: g03 error

From: Jean-Christophe Ducom <jducom~at~nd.edu>
Date: Tue, 19 Aug 2003 11:09:52 -0500

Dear CCL'ers:

We are  running gaussian 03 on a four-processor Xeon-MP based workstation (4 GB 
of memory) using the ONIOM option. The machines runs Redhat7.3 with the stock 
kernel.
The calculations run fine when nproc=2.  However, when nproc=4, we get the error 
below.  I wonder if anyone has encountered this issue and was able to resolve 
it.  The stacksize on the system is already set to unlimited (from shell and 
> from the Portland environment variable MPSTKZ).  The error persists whether g03 
is compiled with version 4 or version 5 of the Portland Group compiler.

Is it a problem with G03 and pthread?
Any other sggestion?
Thanks

		JC

--------------------------------
Leave Link  716 at Tue Aug 19 05:21:35 2003, MaxMem=  104857600 cpu:       0.0
  (Enter /usr/g03/l120.exe)
  ONIOM: saving gridpoint  3
  ONIOM: restoring gridpoint 17
  ONIOM: generating point  2 -- high level on model system.
  ChrgS2: IScale= 0 0 5 5 5 5
  Leave Link  120 at Tue Aug 19 05:21:38 2003, MaxMem=  104857600 cpu:       0.5
  (Enter /usr/g03/l301.exe)
  Standard basis: 6-31++G(d,p) (6D, 7F)
  Integral buffers will be    262144 words long.
  Raffenetti 2 integral format.
  Two-electron integral symmetry is turned off.
    597 basis functions,  1013 primitive gaussians,   600 cartesian basis functions
    101 alpha electrons      101 beta electrons
        nuclear repulsion energy      2370.7211695892 Hartrees.
  IExCor= 205 DFT=T Ex=S Corr=VWN ExCW=0 ScaHFX=  0.000000
  ScaDFX=  1.000000  1.000000  1.000000  1.000000
  IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0
  NAtoms= 8467 NActive=   44 NUniq=   44 SFac= 1.00D+00 NAtFMM=   60 Big=F
  Leave Link  301 at Tue Aug 19 05:21:41 2003, MaxMem=  104857600 cpu:       1.3
  (Enter /usr/g03/l302.exe)
  NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
          NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
  One-electron integrals computed using PRISM.
**ERROR: in a parallel region there is a
stack overflow: thread 0, max 262128KB, used 0KB, request 48B
**ERROR: in a parallel region there is a
stack overflow: thread 0, max 262128KB, used 0KB, request 48B
------------------------------