[molpro-user] CASSCF Converges on Athlon, Fails on Intel P4

[Joseph Lane]

Good morning,

I am unable to get the following input file to converge on a P4 machine, 
however I have no problems running it using athlon architecture. We are 
running 2002.6 on both machines.

  ***,SO2
  mem, 40, M
  gprint,orbitals=13,civector
  r1=1.431 ang, theta=119.3
  geometry={Z;
    S;
            O1,S,r1;
    O2,S,r1,O1,theta}
  basis=AVDZ

  OCC=[15,4];
  CLOSED=[11,2];

  hf

  casscf;
  WF, 32,1,0; State,2;
  WF, 32,2,2;
  WF, 32,2,0; State,2;

The first output is for the P4 machine, the second for the athlon


<    1   90   32    0    -547.03057257    -547.10726685   -0.07669429    
0.19252516 0.00001838 0.19861877  0.12D+01      2.48
<    2   34   42    0    -547.10524588    -547.10723025   -0.00198437    
0.05385009 0.00000024 0.00073630  0.19D+00      4.75
<    3   43   42    0    -547.10723951    -547.10725256   -0.00001305    
0.00044552 0.00000004 0.01231582  0.12D-01      7.19
<    4   44   42    0    -547.10725850    -547.10723638    0.00002212    
0.00038639 0.00000005 0.01342121  0.27D-01      9.66
<
<  *** NO CONVERGENCE ***
---

>    1  100   32    0    -547.03057257    -547.10636764   -0.07579507    
> 0.19252516 0.00020290 0.31723526  0.12D+01      3.20
>    2   42   42    0    -547.10493860    -547.10722842   -0.00228983    
> 0.05227518 0.00000001 0.00148456  0.21D+00      5.82
>    3   43   42    0    -547.10724233    -547.10724190    0.00000044    
> 0.00071918 0.00000000 0.00336102  0.94D-02      8.77
>    4   43   42    0    -547.10724284    -547.10724236    0.00000048    
> 0.00009874 0.00000001 0.00447644  0.87D-02     11.57
>    5   42   42    0    -547.10724353    -547.10724009    0.00000344    
> 0.00012048 0.00000000 0.00026444  0.38D-02     14.41
>    6   44   24    0    -547.10724009    -547.10724010   -0.00000001    
> 0.00000605 0.00000000 0.00019460  0.21D-03     16.67

>  ** WVFN ****  CONVERGENCE REACHED, FINAL GRADIENT:  0.13D-04

Any suggestions would be most appreciated

Regards

Joseph Lane