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Re^6: Can/ how to discard AOINTS File before every new calculation?

Alex Granovsky
gran@classic.chem.msu.su


Hi,

basically, direct methods recompute some quantities (most frequently,
two electron integrals) on the fly as needed rather than compute them
once and store on disk for further use.

Kind regards,
Alex Granovsky

On Thu Dec 13 '12 10:57am, Siddheshwar Chopra wrote
---------------------------------------------------
>Thank you sir for the help... But what does the DirectSCF do exactly or is it less memory eater?

>Regards,

>On Tue Dec 11 '12 10:52pm, Solntsev Pasha wrote
>-----------------------------------------------
>>Dear Siddheshwar.

>>Try to use $scf dirscf=.t. $end

>>Best,

>>Pavel.
>>
>>
>>On Tue Dec 11 '12 12:34pm, Siddheshwar Chopra wrote
>>---------------------------------------------------
>>>Dear Sir,

>>>Is there any way to stop/reduce this huge memory usage by firefly?? I mean i want to stop this much memory usage.. also i used 4 logical cores in this calculation, but the cpu usage was reduced to 25% after sometime even though i used httfix=.f... and the RAM Usage was at max 1gb out of 2gb... i wish to ask is it normal or thrs a way i can speedup the calcs??

>>>Regards,
>>>
>>>
>>>
>>>n Tue Dec 11 '12 10:56am, Siddheshwar Chopra wrote
>>>---------------------------------------------------
>>>>Thank you sir

>>>>On Tue Dec 11 '12 8:15am, Solntsev Pasha wrote
>>>>----------------------------------------------
>>>>>Dear Siddheshwar.

>>>>>As far as i know, AOINTS is useless after calculation is done. For command line options check this page:

>>>>>http://classic.chem.msu.su/gran/gamess/comm_line.htmlhttp://classic.chem.msu.su/gran/gamess/comm_line.htmlhttp://classic.chem.msu.su/gran/gamess/comm_line.htmlhttp://classic.chem.msu.su/gran/gamess/comm_line.htmlhttp://classic.chem.msu.su/gran/gamess/comm_line.htmlhttp://classic.chem.msu.su/gran/gamess/comm_line.htmlhttp://classic.chem.msu.su/gran/gamess/comm_line.htmlhttp://classic.chem.msu.su/gran/gamess/comm_line.htmlhttp://classic.chem.msu.su/gran/gamess/comm_line.htmlhttp://classic.chem.msu.su/gran/gamess/comm_line.htmlhttp://classic.chem.msu.su/gran/gamess/comm_line.htmlhttp://classic.chem.msu.su/gran/gamess/comm_line.htmlhttp://classic.chem.msu.su/gran/gamess/comm_line.htmlhttp://classic.chem.msu.su/gran/gamess/comm_line.htmlhttp://classic.chem.msu.su/gran/gamess/comm_line.htmlhttp://classic.chem.msu.su/gran/gamess/comm_line.htmlhttp://classic.chem.msu.su/gran/gamess/comm_line.htmlhttp://classic.chem.msu.su/gran/gamess/comm_line.htmlhttp://classic.chem.msu.su/gran/gamess/comm_line.htmlhttp://classic.chem.msu.su/gran/gamess/comm_line.htmlhttp://classic.chem.msu.su/gran/gamess/comm_line.htmlhttp://classic.chem.msu.su/gran/gamess/comm_line.htmlhttp://classic.chem.msu.su/gran/gamess/comm_line.htmlhttp://classic.chem.msu.su/gran/gamess/comm_line.htmlhttp://classic.chem.msu.su/gran/gamess/comm_line.htmlhttp://classic.chem.msu.su/gran/gamess/comm_line.htmlhttp://classic.chem.msu.su/gran/gamess/comm_line.htmlhttp://classic.chem.msu.su/gran/gamess/comm_line.htmlhttp://classic.chem.msu.su/gran/gamess/comm_line.htmlhttp://classic.chem.msu.su/gran/gamess/comm_line.htmlhttp://classic.chem.msu.su/gran/gamess/comm_line.htmlhttp://classic.chem.msu.su/gran/gamess/comm_line.html

>>>>>Best,

>>>>>Pavel.
>>>>>
>>>>>
>>>>>On Tue Dec 11 '12 7:14am, Siddheshwar Chopra wrote
>>>>>--------------------------------------------------
>>>>>>Dear Sir,
>>>>>>This is in regard to a huge file obtained after i ran a calculation. This file is AOINTS which almost finished my 200gb partition. Sir do i need this file for next run of thee same sample?? If yes how do i use it again?? If no, then how do i delete in the next run automatically (through batch file itself)?


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