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?