[molpro-user] problem of parallel MCSCF calculation

[Jingjing Zheng]

Dear All,

I met a problem when I run a MCSCF calculation using parallel code of  
Molpro both version 2006.1(patch 148)  and 2008 (patch 5). It can run  
without problem using the serial code.

The job crashed after entering MULTI code, and here is the error  
message. I found the similar problem in the mail list, but there is no  
answer there. Any suggestions are appreciated!

  ITER. MIC  NCI  NEG     ENERGY(VAR)     ENERGY(PROJ)   ENERGY  
CHANGE     GRAD(0)  GRAD(ORB)   GRAD(CI)     STEP       TIME

  USED MEMORY IN cislow:            4813     18383     18383      
18383     18383     18383     18383     18383     18383     18383
  FREE MEMORY IN cislow:       
1099995087109998151710999815171099981517109998151710999815171099981517109998151710999815171099981517
  ? Error
  ?  Inconsistent memory
  ? The problem occurs in check_address

  GLOBAL ERROR fehler on processor   0


My input file is:

***,butoxy
memory,400,M
gprint,basis,orbitals
geomtyp=xyz
geometry={
nosym;noorient;
14

   C ,   -1.384361 ,  0.403657 , -0.009933
   C ,   -0.084521 , -0.385233 , -0.005979
   C ,    1.138686 ,  0.523850 ,  0.006073
   C ,    2.445775 , -0.259679 ,  0.000215
   O ,   -2.527285 , -0.343813 ,  0.004909
   H ,   -1.447091 ,  1.060205 ,  0.877246
   H ,   -1.432124 ,  1.105553 , -0.858653
   H ,   -0.075378 , -1.042750 ,  0.866209
   H ,   -0.062431 , -1.029494 , -0.888118
   H ,    1.104962 ,  1.188409 , -0.861553
   H ,    1.100983 ,  1.169702 ,  0.887687
   H ,    3.310094 ,  0.402925 ,  0.009744
   H ,    2.510880 , -0.909978 ,  0.873214
   H ,    2.514911 , -0.889633 , -0.887294
}

basis=vdz
{hf;wf,41,1,1;}
{multi;occ,22;frozen,0;closed,19;
wf,41,1,1;maxiter,20;
rotate, 17.1, 20.1;
rotate, 22.1, 49.1}