[CP2K-user] [CP2K:15056] The calculation speed of SCAN

[zh...@gmail.com]

Dear Prof. Juerg Hutter,

Thank you very much for your suggestions.
Let me test.

Best,
Ke 


在2021年4月1日星期四 UTC+8 下午8:25:48<jgh> 写道：

> Hi
>
> without seeing the timings I will have to guess:
> the increase is coming from more time needed for
> 1) libxc
> 2) FFT
> 3) collocate/integrate
>
> you can try to set NGRIDS in
> CP2K_INPUT / FORCE_EVAL / DFT / MGRID
> to a higher value (e.g. 6). That should help with 3)
>
> Another solution might be to work with GAPW and a lower cutoff,
> but that needs testing.
>
> regards
>
> Juerg Hutter
> --------------------------------------------------------------
> Juerg Hutter Phone : ++41 44 635 4491 <+41%2044%20635%2044%2091>
> Institut für Chemie C FAX : ++41 44 635 6838 <+41%2044%20635%2068%2038>
> Universität Zürich E-mail: h... at chem.uzh.ch
> Winterthurerstrasse 190
> CH-8057 Zürich, Switzerland
> ---------------------------------------------------------------
>
> -----c... at googlegroups.com wrote: -----
> To: "cp2k" <c... at googlegroups.com>
> From: "zh... at gmail.com" 
> Sent by: c... at googlegroups.com
> Date: 04/01/2021 04:59AM
> Subject: [CP2K:15056] The calculation speed of SCAN
>
> Dear all,
>
> Now I am calculation bulk water using SCAN (BOMD). According to the 
> literature, the energy cutoff of SCAN is 1200 Ry, which is much higher than 
> PBE+D3 (500 Ry).
>
> My system is 64 water molecules in a cubic box. 
> Using 24 CPUs, the speed of SCAN is ~ 50 s/step that is much slower than 
> PBE+D3 (~ 9 s/step). I have experience on SCAN using VASP that won’t cost 
> much more time than PBE.
>
> Can anyone share the experience on SCAN, especially for the calculation 
> speed and acceleration of calculation?
>
> The attachment is my input file.
>
> Best,
> Ke
>
>
>
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>
>
> [attachment "water.inp" removed by Jürg Hutter/at/UZH]
>
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