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MCSCF. How to get more speed?

Solntsev Pasha
solntsev@univ.kiev.ua


Hi. I am studying system with 648 basis functions (complex with two Fe2+). I optimised geometry at MP2 level and then started MCSCF job.
This is my input file:

$CONTRL SCFTYP=MCSCF RUNTYP=energy MAXIT=200 MULT=1 coord=unique $END
$contrl exetyp=run nzvar=162 fstint=.t. gencon=.t.   $end
$MCSCF cistep=GUGA SOSCF=.t. maxit=300 micit=30  $end
$drt group=c2 fors=.t. nmcc=126 ndoc=6  nval=1    $end
$SYSTEM TIMLIM=999999 MEMORY=100000000
kdiag=0 nojac=100 $END
$tarns mptran=2 dirtrf=.t. aoints=dist altpar=.t. mode=112  $end
$gugem pack2=.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=132  $end  
$DATA


I am using 24 CPU's. I can use more but i have have very low CPU utilisation. TOTAL ~30%. Can i increase CPU usage? May be i need correct my input file.

My cluster has nodes interconnected with a 20-gigabit InfiniBand (IB) network.

Thanks, Pavel.


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