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Re^2: MCSCF. How to get more speed?

Solntsev Pasha

Hi, Vladimir.
It is really my mistake. Firefly didn't tell my about this mistake. Now FF works mush faster.

Best, Pavel.

On Wed Oct 20 '10 12:19pm, Vladimir A. Mironov wrote
>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  
>> $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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