Firefly and PC GAMESS-related discussion club

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Alex Granovsky
gran@classic.chem.msu.su

unfortunately, you can only skip MCSCF part of calculations
(mo)reading all vectors in $guess and setting
$mcqdpt inorb=2 $end

regards,
Alex




On Fri Jul 16 '10 7:53pm, sanya wrote
-------------------------------------
>>at which exact stage was FF interrupted?

>These are the last output lines:

> ********** ROUTINE MQLMBR **********************************************
> NREAD FOR SUB.MQLMBR =        32
> CPU TIME FOR 0-BODY TERMS =         18.060 SEC.
> CPU TIME FOR 1-BODY TERMS =         15.830 SEC.
> CPU TIME FOR 2-BODY TERMS =          4.050 SEC.
> CPU TIME FOR 0-BODY TERMS =         18.050 SEC.
> CPU TIME FOR 1-BODY TERMS =         15.900 SEC.
> CPU TIME FOR 2-BODY TERMS =          4.040 SEC.

>The preceding steps took rather long time (~500-600 min), and very large MCQD60 file was generated, so it is undesirable to do all this job again...

>In fact, the power surge caused shutdown of several computers doing similar job. At some of them, the cited lines appeared for the first time when the shutdown occured. At others, MQLMBR was done several times.