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Recommended Hardware for doing calculations of optimizition, energy for oligopeptides

Alain Igban
apigban@mymail.mapua.edu.ph


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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