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Re: MCSCF. How to get more speed?

Vladimir A. Mironov

Maybe, the problem is here?
$tarns mptran=2 dirtrf=.t. aoints=dist altpar=.t. mode=112 $end
The correct name of this namelist is $trans

On Wed Oct 20 '10 3:39am, Solntsev Pasha wrote
>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  
>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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