[CP2K-user] What is the correlation between computer's memory and the number of atoms

[ma...@gmail.com]

Hi,

I think 80000 atoms system is too big for AIMD simulation.... Maybe 
classical MD (gromacs or lammps) can handle this large system.

Regards,
Hongyang

在2021年6月11日星期五 UTC+10 上午4:03:41<ya... at gmail.com> 写道：

> I am sorry, I am a new to use google group, maybe I have send you many 
> email by private, please ignore them.
>
> So the RAM is 16GB*24~~~~~382GB
> And I want to do AIMD simulation(deposit atoms on the surface, the surface 
> is 20nm* 20nm)
>
> 在2021年6月10日星期四 UTC+8 下午10:18:55<sc... at gmail.com> 写道：
>
>> How much RAM you have and what kind of simulation you are doing? 
>>
>> On Thursday, June 10, 2021 at 5:50:42 PM UTC+5:30 ya... at gmail.com 
>> wrote:
>>
>>> And if I run cp2k-8.2(GPU version), it report error " CUDA FFT1 Error 
>>> (CUFFT_INTERNAL_ERROR)  "
>>>
>>> Could anyone help me and give some advices?
>>>
>>> 在2021年6月10日星期四 UTC+8 下午3:33:42<Yanyan Zhang> 写道：
>>>
>>>> Hi All
>>>>
>>>> I use cp2k to simulate 80000 atoms, but it reports error: cannot 
>>>> allocate memory. Maybe my computer's memory (24*16GB) isn't enough.
>>>> So I want to know the correlation between computer's memory and the 
>>>> number of atoms. 
>>>>
>>>>
>>>> Thanks in advance and regards
>>>>
>>>> Yanyan
>>>>
>>>
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