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

ma455...@gmail.com ma455173220 at gmail.com
Thu Mar 24 22:16:48 UTC 2022

Hi Ole,

Got it. Thanks for your help!


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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