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Re^3: Errors running Firefly

Alexandra Tsybizova
alexandra.tsybizova@org.chem.ethz.ch


Dear Dr. Granovsky,
thank you very much for the suggestions, I will use them for my calculations from now on.

Best regards,
Alexandra


On Tue Mar 28 '17 3:26pm, Alex Granovsky wrote
----------------------------------------------
>Dear Alexandra,

>for medium and large systems, it is usually much better to use
>direct SCF and integral-direct integral transformation thus avoiding
>storage bottlenecks.

>Use $scf dirscf=.t. $end and $trans dirtrf=.t. $end

>On a separate note, it is very bad idea to disable FSF.
>Leave FASTF option at its default value (the default is .true.)

>Hope this helps.

>Kind regards,
>Alex Granovsky
>
>
>
>
>On Tue Mar 28 '17 1:02pm, Alexandra Tsybizova wrote
>---------------------------------------------------
>>I checked the input file for possible errors with exetyp=check in the $contrl group and found a mistake. The problem seems to be gone now, at least the calculation is running.
>>
>>
>>On Thu Mar 23 '17 12:58pm, Alexandra Tsybizova wrote
>>----------------------------------------------------
>>>Dear Firefly community,
>>>I am new to Firefly and I am experiencing problems I cannot solve.

>>>I am running Firefly on a Linux cluster, single node, 12 processors, and while switching to big systems I get an error:
>>>FSF: fatal error no. 0x00020027 in sub PACKWRIT on unit 8
>>>After searching the forum I learned that this means I ran out of disc space.

>>>I have tried to disable FSF support by setting the FASTF option to .False. in the $SYSTEM group. However after that I get the following error:
>>>*ERR* IO-09 system file error - unknown error

>>>Is there a solution to this problem?

>>>Thanks in advance,
>>>Alex


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