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

[zh...@gmail.com]

It works when I change NGRIDS from 4 to 6 and the cost will reduce ~15%.

Best,
Ke 


在2021年4月1日星期四 UTC+8 下午10:22:29<zh... at gmail.com> 写道：

> 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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