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Solntsev Pasha
solntsev@univ.kiev.ua

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?