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

Solntsev Pasha
solntsev@univ.kiev.ua


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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