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Pavel Strashnov
paulvstrashnov@mail.ru

On Tue Nov 16 '10 7:36pm, Solntsev Pasha wrote
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>Hi, step-by-step I converged MCSCF (cityp=aldet, 14 act. orb. and 14 electr) job. Now i want increase active space and try 16 act orb + 16 electrons. I ran check run i got
>     --------------------------------------------------
>          AMES LABORATORY DETERMINANTAL FULL CI
>     PROGRAM WRITTEN BY JOE IVANIC AND KLAUS RUEDENBERG
>     --------------------------------------------------

> THE NUMBER OF DETERMINANTS HAVING SPACE SYMMETRY A  
> IN POINT GROUP C2   WITH SZ=  0.0 IS       82820900
> THE DETERMINANT FULL CI REQUIRES  1822685203 WORDS
>***** ERROR: MEMORY REQUEST EXCEEDS MAXIMUM.
>  1822696229 WORDS REQUIRED    100000000 AVAILABLE.

>Ok, i need setup 1823 MWORDS or 13909 Mb or ~15Gb. It is ok for me, because i am going to use 24 CPU and up to 24 Gb memory (1Gb per 1 CPU). I setup mwords to 1900 and got strange behaviour of Firefly:

> INPUT CARD> $moorth syms=1 symden=1 symvec=1 tolsym=1d-7  $end                            
> INPUT CARD> $DATA                                                                          
> INPUT CARD>CASSCF(8,8)//6-31G(d,p)                                                        
> INPUT CARD>CN 2                                                                            
> INPUT CARD>                                                                                
> INPUT CARD> FE         26.0   3.1912450451   0.1056298436   0.9513611948                  
> INPUT CARD> O           8.0  -1.3179479238   0.4916326598  -2.8684806777                  
> INPUT CARD> O           8.0  -1.8973990342  -1.6239535203  -2.2678149588                  
> CHECK SHOWS $CONTRL   GROUP SYNTAX IS OK
> CHECK SHOWS $SYSTEM   GROUP SYNTAX IS OK
> CHECK SHOWS $MPI      GROUP INPUT IS NOT PRESENT

>                         TIMING STATISTICS ON NODE 0:
> CPU        TIME:   STEP =      0.29 ,  TOTAL =        3.4 SECONDS (    0.1 MIN)
> WALL CLOCK TIME:   STEP =      0.29 ,  TOTAL =        0.3 SECONDS (    0.0 MIN)
> CPU UTILIZATION:   STEP =     99.15%,  TOTAL =     100.00%

> EXECUTION OF FIREFLY TERMINATED ABNORMALLY AT 10:32:21 LT  16-NOV-2010
>
>
>
>My input file is:

> $CONTRL SCFTYP=MCSCF RUNTYP=energy MAXIT=200 MULT=1 coord=unique exetyp=check
> nzvar=162
> fstint=.t.
> gencon=.t.
> inttyp=hondo
> icut=10
> itol=30
> d5=.t.
> wide=.t.
> $end
> $zmat auto=.t. dlc=.t.   $end
> $MCSCF cistep=aldet  maxit=200 micit=200  $end
> $det group=c2  ncore=124 nact=16 nels=16 itermx=200 nstate=1 $end
> $SYSTEM TIMLIM=9999999999 mwords=1900 kdiag=0 nojac=100 $END
> $trans mptran=2 dirtrf=.t. aoints=dist altpar=.t. mode=112 cuttrf=1d-13 $end
> $gugem pack2=.t.    $end
> $local symloc=.t. $end
> $BASIS GBASIS=n31 ngauss=6 ndfunc=1 npfunc=1 $END
> $SCF DIRSCF=.TRUE.  $end
> $p2p p2p=.t. dlb=.t. $end
> $smp call64=.t.   $end
> $guess  guess=moread norb=640  $end
> $moorth syms=1 symden=1 symvec=1 tolsym=1d-7  $end  
> $DATA

>Any ideas?
>
>
>