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Re^2: How to reduce memory constraints for DFT calculations of say 5th row above elements...?

Siddheshwar Chopra
sidhusai@gmail.com


Dear Alex,
The o/p file is attached for your reference. I am getting this message:

Fatal error : not enough memory to perform the requested task!
  665376426   additional words of memory are required!

I have to increase the memory, but cannot get rid of the error. My laptop has 2GB RAM...

Regards,

On Tue Apr 22 '14 0:55am, Alex Granovsky wrote
----------------------------------------------
>Hello,

>and what is the exact error message? It would be just fine if you
>could provide sample input and output files.  

>Kind regards,
>Alex Granovsky
>
>
>On Mon Apr 21 '14 8:40am, Siddheshwar Chopra wrote
>--------------------------------------------------
>>Dear Sir,
>>I am trying to run DFT calculations for 5th row and beyond elements on my i3 processor laptop with 2GB RAM. I am using SBKJCs for the same. But I am continuously getting the memory errors. Please suggest me how to go about this situation. I am using the following commands:

>> $SYSTEM MEMORY=194459319 aoints=dist TIMLIM=5295600 KDIAG=0 $END
>> $CONTRL INTTYP=HONDO ICUT=11 ITOL=30 RUNTYP=HESSIAN SCFTYP=RHF $END
>> $CONTRL DFTTYP=B3LYP COORD=UNIQUE NZVAR=126 $END
>> $CONTRL MAXIT=10000 MOLPLT=.t. PLTORB=.t. ECP=SBKJC $END
>> $CONTRL EXETYP=CHECK $END
>> $BASIS GBASIS=SBKJC $END
>> $STATPT opttol=10E-7 NSTEP=200 Method=GDIIS $END
>> $SMP HTTFIX=.f. $END
>> $p2p p2p=.t. mxbuf=2048 dlb=.t. $END
>> $SCF dirscf=.t. fdiff= .f. diis=.t. $END  
>> $DFT HFX(1)=0.15 LMAX=41 NRAD=99 $end
>> $ZMAT DLC=.t. AUTO=.t. $END
>> $SCF NCONV=7 $END

>>Regards,

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