Vladimir A. Mironov
vladimir.a.mironov@gmail.com
> $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
>
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>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.
>