Firefly and PC GAMESS-related discussion club



Learn how to ask questions correctly


Re^2: Recommended Hardware for doing calculations of optimizition, energy for oligopeptides

Alex Granovsky
gran@classic.chem.msu.su


Hi,

it is also worth to check whether QFMM gives additional speedup for your systems:

 $intgrl qfmm=.t. $end

Kind regards,
Alex

On Sun Apr 24 '11 1:13am, Pedro Silva wrote
-------------------------------------------
>>
>
> $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.
>>


[ Previous ] [ Next ] [ Index ]           Wed Apr 27 '11 11:43am
[ Reply ] [ Edit ] [ Delete ]           This message read 738 times