[CP2K-user] [CP2K:16769] Re: Question about COSMA

Ole Schütt ole.schuett at cp2k.org
Thu Mar 24 22:12:13 UTC 2022

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:


Alternatively, you can also reach out to the COSMA developers directly by 
opening a Github issue: https://github.com/eth-cscs/COSMA/issues


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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