[molpro-user] memory error in a do loop variable scan

[Jason Byrd]

Molpro users,

I am getting a memory error after every iteration of a do loop which 
goes over a cas and fci calculation.  The error is:
 USED MEMORY IN cislow:           32383     36581     36581     36581
 FREE MEMORY IN cislow:       104825117 104820919 104820919 104820919
 ? Error
 ?  Inconsistent memory
 ? The problem occurs in check_address

We are using molpro 2008.1 with the latest patch.  The pertinant part of 
the input file is as follows:
!Li3
 ***,SBKJC Polarized (p,2d) - cpp-sbk lfk scaled C2V symmetry---- A1 symm

 file,1,li3-2.1
 file,2,li3-2.2
 file,3,li3-2.3

!define constants and such here:
 pesgrid=[1.8,1.6,1.4,11.0]

 show,#pesgrid

 thresh,energy=1.d-8,optgrad=1.d-5,gradient=1.d-5

S1 = 0.617700000
 S2 = 0.143400000
 S3 = 0.050480000
 S4 = 0.019230000

 P1 = 0.006572900
 P2 = 0.617700000
 P3 = 0.143400000
 P4 = 0.050480000
 P5 = 0.019230000
 D2 = 0.054686000
 D3 = 0.018035500
 D4 = 0.007688200

   basis={
   ECP, li, 2, 1 ;
   
1;                                                                            
!  p potential
   1,1.34306,-.73063;
   
2;                                                                            
!  s-p potential
   0,0.61284,1.80131;
   2,1.64881,3.54971;
   s,Li,S1,S2,S3,S4
   p,Li,P1,P2,P3,P4,P5
   d,Li,D1,D2,D3,D4
   }

   geometry={ang;
   X,Y
   q1
   Li1   1  Radius
   q1    1  1.0  2  90.0
   Li2   1  Radius    3  90.0  2  180.0
   Li3   1  RC   4  90.0  3  A
   }

! asymptotic case
   geomtype=zmat
   Radius=1.29712657
   RC=100.d0
   
A=90.d0                                                                       
!c2v!

   ass=-0.6314624143;

 DO I=1,#pesgrid
   togo=#pesgrid-I
   show,togo

   RC=pesgrid(I)
   scattering(I)=RC
   angle(I)=A

! calculate energy at R
   bond(I)=2*Radius

   cpp,init,1;
   li,1,0.1915,0.0,0.0,0.831;

! 3,1,1: three electron, A1 symm, doublet
   {rhf
   wf,3,1,1}
   {casscf,maxit=600,failsafe
   wf,3,1,1}
   {optg,space=zmat
   active,Radius
   numerical,fourpoint}
   {fci;
   wf,3,1,1}
   {optg,space=zmat
   active,Radius
   numerical
   step,0.015,0.015,0.5,0.03,1
   }
   put,molden,li3.molden

   li3energy(I)=energy;
   pes(I)=energy(1)-ass
   cmpes(I)=pes(I)*tocm
   show,Radius,RC,A,pes(I)

   text,A1 pes
   {table,bond,scattering,angle,cmpes
   digits,10,10
   type,text
   save,A1_fci-cm.dat}
   {table,bond,scattering,angle,li3energy
   digits,10,10
   type,text
   save,A1_fci-energy.dat}
   {table,bond,scattering,angle,pes
   digits,10,10
   type,text
   save,A1_fci-hartree.dat}

 ENDDO                                                                           
!I


-- 
Jason Byrd
Graduate Student
Department of Physics
University of Connecticut U-3046
2152 Hillside Road
Storrs, CT 06269-3046

Office: P209 Tel: 860-486-3484   
Email: byrd at phys.uconn.edu