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Re^3: How to reduce memory constraints for DFT calculations of say 5th row above elements...?

Alex Granovsky
gran@classic.chem.msu.su


Dear Siddheshwar,

the input geometry is definitely wrong. Al bond orders are way
too short. This makes DLC coordinates generator crazy.
You should provide a realistic geometry.

Kind regards,
Alex Granovsky


On Tue Apr 22 '14 7:11am, Siddheshwar Chopra wrote
--------------------------------------------------
>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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