[CP2K-user] [CP2K:17072] Re: Time requirement to conduct a simple simulation

[Sam Broderick]

Hi Bidesh

The most important parameters are the type of simulation, number of 
electrons you are simulating, and whether they are spin degenerate.
Beyond that convergence of the problem you pose plays an enormous role 
(e.g., how you set your &MGRID).

Kind Regards

Sam 
On Tuesday, May 31, 2022 at 1:40:41 PM UTC+2 bideshki... at gmail.com wrote:

> Ok. I think I will come back and ask after I have a clearly specified 
> problem statement. Thank you for your advice to run some examples and 
> understand the basics first.
>
> On Monday, 30 May 2022 at 17:36:07 UTC+5:30 mattwa... at gmail.com wrote:
>
>> Hello,
>> your question is really too wide to give a sensible answer. It depends 
>> how large the system is, is it in solution or solid state? What level of 
>> theory would you like to use?
>> You need to think these over and be clear on what you want to calculate 
>> with what  accuracy.
>> Perhaps on here you could then get an estimate of the resources you would 
>> need to run the calculations.
>> To get some ideas you could try running some examples and very simplified 
>> versions of your problem and get a feel for what is involved.
>> Matt
>> On Monday, 30 May 2022 at 07:35:53 UTC+1 bideshki... at gmail.com wrote:
>>
>>> Hi guys,
>>>
>>> Hope all of you are doing good. I have a simple latest intel i7 
>>> processor with 16 GB ram and  6 GB graphics of nVIDIA (GTX 1660 ti).
>>>
>>> I would like to run a DFT simulation for reaction pathways of a chemical 
>>> reaction under various conditions. 
>>> My question is how much time will it take to conduct such simulation  
>>> (if its even possible to run such simulation in my system).
>>> Thank you
>>>
>>> Bidesh Kirtania
>>> Research Scholar
>>>
>>

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