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Siddheshwar Chopra

Dear Sir,
I have failed to find DLC=.t. in the sample file I attached. Please could you make the change in the file and send it to me? I even went through the suggested thread, but could not find a sample file. DLC comes under $zmat as I have checked from the manual. Please help.
Thank you Alex Sir for Firefly version 8. Your efforts are highly valued. This new file will work on Firefly8 now. :)


On Tue Sep 10 '13 11:17pm, Alex Granovsky wrote
>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.


>>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?


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