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Re^3: SAMPLE IS NOT GETTING OPTIMIZED AT ALL...

Alex Granovsky
gran@classic.chem.msu.su


Dear Siddheshwar,

As far as I understand, you used DLCs as well and DLC code
ran out of memory as I explained you previously
(see this thread for my comments)

You just need to disable DLCs.

As to memory demands, some parts of Firefly's code refine their
memory demands iteratively and based on the previously performed
computations. The generation of DLCs is an example of such a code.
This is why in some situations it may be necessary to adjust
memory multiple times. This is not a bug but is rather by code design.

Kind regards,
Alex Granovsky



On Tue Sep 10 '13 1:52pm, Siddheshwar Chopra wrote
--------------------------------------------------
>Dear Prof. Alex,
>Thats what I tried from the start Sir. I ONLY use coord=unique. But unfortunately everytime I do that, I get this error:
>Fatal error: not enough memory... 20000000 more memory required..
>And when I change the memory value to the above value..then also problem isnt't resolved, infact it gives some other memory value.....Is there a bug or something? Please tell me what is happening? I have been stuck up to this since last one month. I have tried differnt PC systems too. Please help.

>Regards,

>On Mon Sep 9 '13 8:27pm, Alex Granovsky wrote
>---------------------------------------------
>>Dear Siddheshwar,

>>use coord=unique. Recent Firefly builds force exetyp=check
>>for coord=cart jobs. For those who absolutely need coord=cart
>>and know what they do there is also the undocumented way how
>>to force coord=cart jobs to run.
>>
>>Kind regards,
>>Alex Granovsky
>>
>>
>>On Mon Sep 9 '13 8:09am, Siddheshwar Chopra wrote
>>-------------------------------------------------
>>>Dear Sir,
>>>Please find attached a sample file of Boron nanotube. I have failed for the nth time to get it optimized. I want its Hessian too. Please help me in finding out what is wrong with it. In addition I would say that it is really taking long to optimize it. Could you throw some light on how to make it faster?

>>>Regards,

[ This message was edited on Tue Sep 10 '13 at 11:17pm by the author ]


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