[CP2K-user] [CP2K:16770] Re: Question about COSMA

[ma455...@gmail.com]

Hi Ole,

Got it. Thanks for your help!

Best,
Hongyang

在2022年3月25日星期五 UTC+11 09:12:14<Ole Schütt> 写道：

> Hi Hongyang,
>
> the COSMA library uses a novel algorithm that minimizes communication by 
> using more memory. This trade-off usually leads to better overall 
> performance. However, it might be that in your particular case 
> MKL/Scalapack is actually the better choice. You can easily switch between 
> the two via the input:
>
>
> https://manual.cp2k.org/trunk/CP2K_INPUT/GLOBAL/FM.html#TYPE_OF_MATRIX_MULTIPLICATION
>
> Alternatively, you can also reach out to the COSMA developers directly by 
> opening a Github issue: https://github.com/eth-cscs/COSMA/issues
>
> -Ole
>
> On Thursday, March 24, 2022 at 10:25:32 PM UTC+1 ma455... at gmail.com wrote:
>
>> Hi Ole,
>>
>> Thanks for your response. But I actually didn't use gsl when I compiled 
>> cp2k. My compiled file is attached. Please have a look.
>>
>> Best,
>> Hongyang
>>
>> 在2022年3月25日星期五 UTC+11 08:20:31<Ole Schütt> 写道：
>>
>>> Hi Hongyang,
>>>
>>> we have been puzzled by this mysterious slowdown as well 
>>> <https://github.com/cp2k/cp2k/issues/1826>. Yesterday we finally had a 
>>> breakthrough: You have to remove `-lgslcblas` from your ARCH file to 
>>> ensure that the proper BLAS library gets linked.
>>>
>>> -Ole
>>>
>>> On Thursday, March 24, 2022 at 10:51:19 AM UTC+1 ma455... at gmail.com 
>>> wrote:
>>>
>>>> Hi,
>>>>
>>>> I'm just wondering are there any advantages of using COSMA instead 
>>>> of SCALAPACK for matrix multiplication? I found the speed of using COSMA is 
>>>> slower than SCALAPACK in SCF calculation.
>>>>
>>>> Thanks,
>>>> Hongyang
>>>>
>>>

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