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Re: Recommended Hardware for doing calculations of optimizition, energy for oligopeptides

Pedro Silva
pedros@ufp.edu.pt





$scf dirscf=.t. $end

Direct SCF does not generate the huge AOINTS/MOINTS files, and is MUCH faster than conventional methods.

Pedro

On Sat Apr 23 '11 10:17am, Alain Igban wrote
--------------------------------------------
>what is the recommended hardware for running calculations on oligo peptides (15 peptides long).
>My RAM keeps being exhausted when using conventional methods, and my hard drive space keeps being exhausted when 2 e- integral calculations are done.

>This is the specs of my system:

>Processor: Pentium dual core 2.60GHz
>RAM: 4.00 GB (2.75 usable)
>System type: 32 bit Operating system

>My input header is:

> $BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 NPFUNC=1 DIFFSP=.TRUE. $END
> $CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE NOSYM=1 $END
> $STATPT OPTTOL=0.0001 NSTEP=20 $END
> $system mwords=140 �FASTF=.False. $end
> $smp csmtx=1 cuda=.t. tpool=64 $end
> $cuda cuflgs=1 events=1 nocpu=1 $end
> $cuda cumask=1 cuaff=5 �$end
> $system mklnp=2 np=1 $end
> $MP2 METHOD=1 DIRECT=.True. SVDISK=.TRUE.$end
>
>
>The output files consume almost 48gb of hd space.
>


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